96
Coordinates from ORCA-job orca E -6661.559748135892
  N      -2.853599      0.599259      4.417623
  Mo     -3.589255      2.317473      5.090092
  N      -4.815774      1.477966      6.300806
  C      -4.357548      0.710089      7.439431
  C      -2.878398      0.368032      7.261797
  N      -2.185254      1.504309      6.625727
  C      -0.986100      1.040609      5.922120
  C      -1.434493      0.378464      4.595274
  C      -1.820716      2.499199      7.647248
  C      -1.844642      3.860654      6.962791
  N      -3.059299      3.847717      6.197332
  H      -0.865692      0.819607      3.763343
  H      -1.198911     -0.692034      4.635702
  H      -0.352872      1.904566      5.712836
  H      -0.424781      0.336478      6.548327
  H      -1.838725      4.665709      7.704432
  H      -0.969417      3.998636      6.305250
  H      -2.598461      2.507024      8.414310
  H      -0.853644      2.262370      8.102893
  H      -4.940409     -0.219152      7.550680
  H      -4.506292      1.295668      8.357895
  H      -2.782329     -0.507877      6.620080
  H      -2.414612      0.137291      8.227854
  C       0.212268     -1.725572     -2.051587
  C      -1.278315     -1.547563     -2.032408
  O      -1.922732     -1.538527     -3.072422
  C      -1.958928     -1.378921     -0.730846
  C      -3.341865     -1.191328     -0.768948
  C      -4.113316     -1.024731      0.367722
  O      -5.441038     -0.855998      0.222665
  C      -3.483466     -1.015554      1.642938
  C      -4.277564     -0.799203      2.831570
  O      -5.528020     -0.755723      2.775827
  C      -3.644933     -0.600592      4.212451
  C      -2.094682     -1.223977      1.675699
  C      -1.334137     -1.403342      0.537507
  O       0.002041     -1.606567      0.641939
  C      -9.917098      9.280628      5.868468
  C      -9.777715      8.007886      5.082694
  O     -10.733428      7.613960      4.382575
  C      -8.542461      7.258980      5.158663
  C      -7.504823      7.595305      6.048785
  C      -6.345385      6.862832      6.144056
  O      -5.364578      7.207840      7.019453
  C      -6.162066      5.713927      5.330322
  C      -5.042294      4.828113      5.430859
  O      -4.986529      3.784690      4.721164
  C      -3.863572      5.026980      6.326526
  C      -7.187952      5.391417      4.423405
  C      -8.350620      6.123265      4.326128
  O      -9.283313      5.726886      3.438118
  C     -12.470124      5.902705      6.665711
  C     -11.166845      6.243748      7.349174
  O     -11.088932      7.276398      8.007875
  C     -10.007552      5.340248      7.254799
  C      -8.952083      5.634942      8.128123
  C      -7.789573      4.894379      8.191545
  O      -6.834854      5.278166      9.058633
  C      -7.634752      3.766118      7.342181
  C      -6.388459      3.023367      7.365165
  O      -5.470411      3.319506      8.147206
  C      -6.202689      1.833884      6.422215
  C      -8.692805      3.465425      6.475523
  C      -9.849478      4.221938      6.405412
  O     -10.753218      3.810693      5.480532
  H       0.696419     -0.876479     -1.575808
  H       0.546675     -1.815567     -3.082506
  H       0.487226     -2.617696     -1.494281
  H      -3.829743     -1.185711     -1.731885
  H      -5.825590     -0.830538      1.137576
  H      -4.508913     -0.573336      4.895042
  H      -3.060089     -1.505717      4.430810
  H      -1.599347     -1.263065      2.630644
  H       0.262273     -1.603297      1.574183
  H     -10.051838      9.027189      6.920891
  H      -9.044153      9.916798      5.757857
  H     -10.805637      9.808435      5.528940
  H      -7.635591      8.442161      6.704969
  H      -5.665549      7.946656      7.566669
  H      -3.322806      5.943559      6.033930
  H      -4.184783      5.162999      7.369922
  H      -7.076818      4.524300      3.791899
  H     -10.052408      6.343839      3.551477
  H     -12.405074      6.184590      5.612206
  H     -12.731290      4.852787      6.772460
  H     -13.253606      6.514074      7.111248
  H      -9.061431      6.483746      8.786086
  H      -6.087021      4.633618      8.950150
  H      -6.590427      2.100185      5.436113
  H      -6.811023      1.005188      6.823087
  H      -8.638168      2.621169      5.808610
  H     -11.409274      4.496105      5.306591
  N      -2.501952      3.231702      3.503001
  H      -2.501738      2.671747      2.651642
  H      -1.522483      3.389196      3.735801
  H      -2.878065      4.141658      3.240552
96
Coordinates from ORCA-job orca E -6661.579976594202
  N      -2.842848      0.554645      4.452122
  Mo     -3.551459      2.293917      5.128470
  N      -4.805595      1.470604      6.354212
  C      -4.339530      0.696570      7.499629
  C      -2.864944      0.340611      7.320030
  N      -2.151388      1.474812      6.672229
  C      -0.953229      0.986903      5.955563
  C      -1.415920      0.317778      4.630192
  C      -1.776377      2.489984      7.688191
  C      -1.786037      3.843638      6.986952
  N      -3.006493      3.842648      6.212758
  H      -0.837633      0.745387      3.793859
  H      -1.195950     -0.758539      4.669870
  H      -0.307100      1.845957      5.740628
  H      -0.394628      0.280807      6.587891
  H      -1.771058      4.660308      7.721451
  H      -0.900619      3.962595      6.333515
  H      -2.556622      2.510709      8.457198
  H      -0.809002      2.245562      8.149194
  H      -4.929775     -0.229372      7.618292
  H      -4.480805      1.289298      8.417474
  H      -2.773319     -0.541076      6.679694
  H      -2.397218      0.109629      8.288003
  C       0.176543     -1.689425     -2.137539
  C      -1.306567     -1.436393     -2.064693
  O      -1.971659     -1.344267     -3.091044
  C      -1.981660     -1.290102     -0.735543
  C      -3.355379     -1.032215     -0.775789
  C      -4.132667     -0.874389      0.366875
  O      -5.447688     -0.634603      0.219442
  C      -3.512322     -0.949942      1.649064
  C      -4.309224     -0.743935      2.846622
  O      -5.553547     -0.634808      2.786274
  C      -3.675807     -0.622398      4.238967
  C      -2.132344     -1.227916      1.687125
  C      -1.366413     -1.399361      0.542454
  O      -0.035903     -1.676070      0.646696
  C      -9.990594      9.214033      5.687865
  C      -9.773160      7.956629      4.890626
  O     -10.686025      7.537914      4.139979
  C      -8.516418      7.230621      5.008222
  C      -7.511920      7.588294      5.933619
  C      -6.341027      6.867257      6.070647
  O      -5.401283      7.203046      6.999197
  C      -6.113091      5.717975      5.255831
  C      -4.995018      4.838560      5.399110
  O      -4.934638      3.764222      4.697631
  C      -3.819493      5.038869      6.312899
  C      -7.108591      5.374637      4.312673
  C      -8.284477      6.088449      4.183984
  O      -9.204161      5.659129      3.297678
  C     -12.505182      5.910647      6.747823
  C     -11.202517      6.257667      7.435926
  O     -11.124007      7.303759      8.082254
  C     -10.034422      5.343529      7.354761
  C      -8.976865      5.638160      8.230740
  C      -7.812318      4.891847      8.288214
  O      -6.835478      5.289238      9.130730
  C      -7.666318      3.753235      7.439336
  C      -6.412468      3.015425      7.453749
  O      -5.493271      3.311044      8.250156
  C      -6.206348      1.836301      6.486012
  C      -8.727153      3.452175      6.567711
  C      -9.880805      4.222907      6.495643
  O     -10.777240      3.838647      5.544794
  H       0.726047     -0.887316     -1.632655
  H       0.475139     -1.744596     -3.188134
  H       0.426896     -2.626919     -1.628935
  H      -3.834904     -0.961871     -1.749958
  H      -5.833485     -0.624004      1.142206
  H      -4.541938     -0.579038      4.918112
  H      -3.120215     -1.554000      4.445450
  H      -1.644000     -1.333233      2.652557
  H       0.213022     -1.727118      1.585637
  H     -10.167888      8.935700      6.737954
  H      -9.128504      9.886439      5.630945
  H     -10.883769      9.720992      5.312445
  H      -7.680789      8.437256      6.593635
  H      -5.736643      7.934158      7.547195
  H      -3.268371      5.952586      6.013955
  H      -4.150674      5.196809      7.352245
  H      -6.968213      4.495316      3.689982
  H     -10.004571      6.247583      3.432941
  H     -12.433098      6.176252      5.681704
  H     -12.772879      4.854357      6.865308
  H     -13.294886      6.533018      7.179889
  H      -9.080964      6.499356      8.886634
  H      -6.092485      4.632649      9.009564
  H      -6.603856      2.106765      5.501005
  H      -6.808879      0.995838      6.876047
  H      -8.668914      2.606752      5.886898
  H     -11.404902      4.556397      5.352001
  N      -2.434949      3.199280      3.492043
  H      -2.439927      2.626590      2.641027
  H      -1.447829      3.356925      3.717883
  H      -2.808840      4.114288      3.219411
96
Coordinates from ORCA-job orca E -6661.588682832138
  N      -2.834275      0.497106      4.515558
  Mo     -3.503502      2.262631      5.201041
  N      -4.762598      1.464354      6.473676
  C      -4.259819      0.707468      7.628439
  C      -2.793279      0.337412      7.417625
  N      -2.073366      1.458865      6.727076
  C      -0.895312      0.939550      5.974240
  C      -1.398811      0.248743      4.669413
  C      -1.670278      2.508039      7.714037
  C      -1.686008      3.845161      6.983426
  N      -2.926265      3.845126      6.227143
  H      -0.829381      0.652898      3.813518
  H      -1.195266     -0.832820      4.713200
  H      -0.244447      1.791854      5.732287
  H      -0.324327      0.241549      6.608561
  H      -1.650339      4.679712      7.701377
  H      -0.805499      3.943164      6.316732
  H      -2.436398      2.542549      8.500082
  H      -0.693650      2.262690      8.161647
  H      -4.849557     -0.215146      7.780744
  H      -4.378553      1.321887      8.537181
  H      -2.715102     -0.556286      6.787704
  H      -2.297514      0.121251      8.377764
  C       0.023253     -1.623708     -2.187356
  C      -1.438624     -1.271797     -2.070085
  O      -2.112027     -1.068450     -3.076550
  C      -2.102772     -1.157823     -0.712682
  C      -3.455856     -0.805474     -0.726916
  C      -4.214950     -0.664541      0.438995
  O      -5.510915     -0.329981      0.328619
  C      -3.585836     -0.859710      1.706567
  C      -4.365521     -0.672717      2.926047
  O      -5.597028     -0.474844      2.879578
  C      -3.712024     -0.653122      4.316374
  C      -2.224754     -1.231786      1.718230
  C      -1.481831     -1.386733      0.549926
  O      -0.164738     -1.761855      0.599928
  C      -9.930273      9.224030      5.735601
  C      -9.741999      7.942747      4.966652
  O     -10.691915      7.489877      4.275081
  C      -8.473516      7.213357      5.044426
  C      -7.442776      7.590289      5.934305
  C      -6.268154      6.863371      6.053554
  O      -5.295591      7.199541      6.952819
  C      -6.065841      5.693373      5.250958
  C      -4.947756      4.823562      5.401587
  O      -4.894130      3.712959      4.709770
  C      -3.756651      5.045089      6.300892
  C      -7.088931      5.329443      4.333945
  C      -8.269267      6.050641      4.226111
  O      -9.212812      5.627277      3.365248
  C     -12.552016      5.727702      6.450919
  C     -11.293165      6.164773      7.171575
  O     -11.275807      7.254341      7.751167
  C     -10.082064      5.284494      7.197918
  C      -9.063645      5.666974      8.089289
  C      -7.879618      4.951684      8.227632
  O      -6.935143      5.419049      9.074929
  C      -7.681451      3.763877      7.448395
  C      -6.410703      3.055630      7.527783
  O      -5.502431      3.414404      8.324160
  C      -6.169970      1.840583      6.607050
  C      -8.705375      3.378114      6.559690
  C      -9.876882      4.115099      6.408925
  O     -10.743124      3.646740      5.459767
  H       0.644392     -0.896218     -1.639629
  H       0.298442     -1.631957     -3.249506
  H       0.220469     -2.610958     -1.738510
  H      -3.934905     -0.644694     -1.696738
  H      -5.874159     -0.344712      1.268104
  H      -4.564679     -0.591560      5.010165
  H      -3.184758     -1.609680      4.498530
  H      -1.733118     -1.431427      2.675232
  H       0.093254     -1.893448      1.531386
  H     -10.049657      8.984162      6.808707
  H      -9.073697      9.905563      5.617694
  H     -10.847972      9.715136      5.387926
  H      -7.591884      8.455589      6.588355
  H      -5.614657      7.939308      7.505708
  H      -3.212597      5.958333      5.977165
  H      -4.074815      5.229587      7.342033
  H      -6.965536      4.434231      3.721789
  H      -9.993536      6.260569      3.509204
  H     -12.443144      5.923926      5.365558
  H     -12.789345      4.664839      6.618892
  H     -13.385744      6.348011      6.805208
  H      -9.214797      6.568149      8.689107
  H      -6.184571      4.750659      9.016065
  H      -6.575305      2.068670      5.611807
  H      -6.760859      1.000113      7.018220
  H      -8.598898      2.492088      5.927969
  H     -11.384162      4.340473      5.210659
  N      -2.392464      3.146798      3.461682
  H      -2.420233      2.551732      2.622441
  H      -1.396463      3.314388      3.651718
  H      -2.778169      4.057074      3.178904
96
Coordinates from ORCA-job orca E -6661.593365003949
  N      -2.851876      0.432428      4.531097
  Mo     -3.520630      2.206120      5.217431
  N      -4.806281      1.418950      6.491088
  C      -4.302806      0.667515      7.650553
  C      -2.838526      0.293369      7.446538
  N      -2.106584      1.412193      6.755628
  C      -0.926260      0.883570      6.006838
  C      -1.419830      0.182436      4.704434
  C      -1.719778      2.479841      7.734829
  C      -1.734263      3.812950      6.996474
  N      -2.962493      3.809992      6.219564
  H      -0.838548      0.575457      3.852053
  H      -1.224721     -0.900999      4.752374
  H      -0.273428      1.734792      5.768366
  H      -0.359144      0.192621      6.652173
  H      -1.711675      4.651849      7.710250
  H      -0.842595      3.912422      6.346332
  H      -2.495273      2.507959      8.511798
  H      -0.748249      2.239280      8.195432
  H      -4.895803     -0.251530      7.808934
  H      -4.422890      1.291015      8.553821
  H      -2.749927     -0.600251      6.817715
  H      -2.344895      0.081906      8.408758
  C       0.096791     -1.499154     -2.142636
  C      -1.344483     -1.073128     -2.047254
  O      -1.975601     -0.770490     -3.054592
  C      -2.047743     -1.004298     -0.699793
  C      -3.377431     -0.581030     -0.727340
  C      -4.157866     -0.474017      0.430983
  O      -5.432171     -0.069115      0.319061
  C      -3.566685     -0.780373      1.694279
  C      -4.369155     -0.628656      2.905878
  O      -5.586055     -0.361396      2.841775
  C      -3.742015     -0.700958      4.305570
  C      -2.226866     -1.222916      1.716705
  C      -1.468814     -1.344275      0.555190
  O      -0.171779     -1.791731      0.590868
  C     -10.092357      9.015628      5.352694
  C      -9.807915      7.751295      4.592648
  O     -10.687696      7.275271      3.825955
  C      -8.530428      7.052060      4.755081
  C      -7.561744      7.466812      5.694720
  C      -6.378920      6.768699      5.887059
  O      -5.465100      7.132072      6.836303
  C      -6.107095      5.593096      5.108525
  C      -4.984170      4.751652      5.322946
  O      -4.904021      3.626345      4.638712
  C      -3.819492      4.996307      6.255033
  C      -7.073762      5.188841      4.145009
  C      -8.263994      5.879578      3.968396
  O      -9.166756      5.417827      3.086105
  C     -12.444556      6.006111      6.856727
  C     -11.135332      6.347364      7.534377
  O     -11.038203      7.401408      8.166369
  C      -9.960156      5.413769      7.466315
  C      -8.899204      5.707934      8.336715
  C      -7.745726      4.933259      8.392368
  O      -6.740541      5.310473      9.214223
  C      -7.635455      3.776612      7.554511
  C      -6.395010      3.016407      7.575787
  O      -5.466382      3.311893      8.375472
  C      -6.201655      1.823219      6.622154
  C      -8.700506      3.480502      6.679166
  C      -9.836790      4.282660      6.604563
  O     -10.748032      3.915075      5.651764
  H       0.740584     -0.846791     -1.530192
  H       0.403869     -1.457469     -3.194483
  H       0.227522     -2.520318     -1.748441
  H      -3.819177     -0.336935     -1.696574
  H      -5.809695     -0.121344      1.254804
  H      -4.600667     -0.641608      4.991451
  H      -3.231801     -1.669216      4.469226
  H      -1.769062     -1.509099      2.668095
  H       0.059506     -2.001867      1.514328
  H     -10.286687      8.760556      6.411276
  H      -9.250156      9.723282      5.311187
  H     -10.994141      9.483559      4.939403
  H      -7.764279      8.337738      6.325452
  H      -5.835965      7.864381      7.365276
  H      -3.281113      5.915254      5.939943
  H      -4.165868      5.186640      7.285842
  H      -6.899797      4.285258      3.560040
  H      -9.975188      6.028806      3.214796
  H     -12.379030      6.247443      5.776908
  H     -12.725561      4.948430      6.981445
  H     -13.230413      6.646574      7.276847
  H      -8.989070      6.584174      8.982837
  H      -6.033086      4.600862      9.085768
  H      -6.602703      2.077851      5.632207
  H      -6.808950      0.985248      7.014307
  H      -8.652407      2.627524      5.999400
  H     -11.340864      4.662899      5.449743
  N      -2.376485      3.084642      3.432835
  H      -2.398969      2.478133      2.603890
  H      -1.383573      3.264003      3.619972
  H      -2.771169      3.985854      3.140676
96
Coordinates from ORCA-job orca E -6661.596687722895
  N      -2.864762      0.399866      4.573081
  Mo     -3.513742      2.182753      5.253959
  N      -4.789832      1.424556      6.556387
  C      -4.271568      0.694408      7.718699
  C      -2.816211      0.307004      7.495548
  N      -2.086500      1.407415      6.778969
  C      -0.924271      0.859015      6.021191
  C      -1.438061      0.136858      4.742046
  C      -1.686233      2.492402      7.729810
  C      -1.702887      3.813311      6.971072
  N      -2.931324      3.805613      6.200656
  H      -0.859732      0.502992      3.876415
  H      -1.256826     -0.947651      4.809143
  H      -0.271236      1.702112      5.760489
  H      -0.350620      0.178885      6.671296
  H      -1.673187      4.661400      7.672617
  H      -0.815051      3.902963      6.316115
  H      -2.452408      2.531545      8.514388
  H      -0.711675      2.255782      8.183681
  H      -4.866280     -0.218344      7.903054
  H      -4.374254      1.334467      8.611222
  H      -2.740440     -0.592961      6.875534
  H      -2.307709      0.104571      8.451197
  C       0.020731     -1.439056     -2.142126
  C      -1.389289     -0.931291     -2.016128
  O      -1.998028     -0.528386     -3.000160
  C      -2.092303     -0.898018     -0.667245
  C      -3.391868     -0.394261     -0.677851
  C      -4.172876     -0.305470      0.480424
  O      -5.419977      0.178960      0.383447
  C      -3.608288     -0.714546      1.726224
  C      -4.402616     -0.578773      2.944283
  O      -5.601097     -0.232266      2.899548
  C      -3.767081     -0.718404      4.333297
  C      -2.298447     -1.237332      1.730750
  C      -1.544015     -1.342244      0.568490
  O      -0.278925     -1.870645      0.586616
  C      -9.998511      9.047445      5.324733
  C      -9.745558      7.770089      4.577673
  O     -10.652845      7.291110      3.846117
  C      -8.474910      7.059585      4.721550
  C      -7.484838      7.484074      5.631932
  C      -6.312871      6.772754      5.823525
  O      -5.381143      7.143202      6.751356
  C      -6.069845      5.574725      5.071663
  C      -4.956731      4.725428      5.299092
  O      -4.886302      3.587565      4.631863
  C      -3.789761      4.984878      6.220360
  C      -7.055614      5.163146      4.132641
  C      -8.239061      5.864772      3.958961
  O      -9.163704      5.392547      3.106952
  C     -12.491603      5.848256      6.782925
  C     -11.191387      6.249809      7.441051
  O     -11.109211      7.342618      8.002001
  C      -9.998030      5.339706      7.421623
  C      -8.951152      5.695885      8.282824
  C      -7.779735      4.952828      8.377400
  O      -6.793324      5.392126      9.187485
  C      -7.637518      3.767216      7.585374
  C      -6.384060      3.030320      7.623917
  O      -5.455720      3.352729      8.410889
  C      -6.179514      1.828470      6.690464
  C      -8.690076      3.412880      6.718249
  C      -9.844102      4.180872      6.607846
  O     -10.737608      3.756693      5.663054
  H       0.702330     -0.870308     -1.492984
  H       0.329721     -1.351092     -3.189332
  H       0.087866     -2.486093     -1.812154
  H      -3.809142     -0.071357     -1.632672
  H      -5.808052      0.101330      1.313262
  H      -4.616063     -0.666393      5.032205
  H      -3.264697     -1.693562      4.463458
  H      -1.866522     -1.602254      2.664686
  H      -0.073498     -2.150573      1.497058
  H     -10.164226      8.818832      6.390630
  H      -9.152476      9.744227      5.250400
  H     -10.904807      9.517937      4.927855
  H      -7.663516      8.370851      6.243684
  H      -5.736451      7.887132      7.272558
  H      -3.253036      5.898853      5.892842
  H      -4.132204      5.189843      7.248865
  H      -6.904647      4.243241      3.570986
  H      -9.962233      6.018148      3.235012
  H     -12.428537      6.022723      5.692123
  H     -12.754610      4.796791      6.966975
  H     -13.288188      6.499403      7.160927
  H      -9.066781      6.594874      8.888982
  H      -6.067353      4.692308      9.101156
  H      -6.587715      2.063049      5.699376
  H      -6.778407      0.989671      7.093548
  H      -8.613919      2.541084      6.069195
  H     -11.337775      4.484227      5.419472
  N      -2.383055      3.019290      3.412815
  H      -2.421917      2.391918      2.602232
  H      -1.388923      3.206106      3.577037
  H      -2.789290      3.909816      3.109282
96
Coordinates from ORCA-job orca E -6661.599315637308
  N      -2.891170      0.358715      4.606828
  Mo     -3.518732      2.147161      5.287963
  N      -4.781254      1.417661      6.618066
  C      -4.245994      0.709783      7.782158
  C      -2.800403      0.306658      7.535059
  N      -2.074034      1.387936      6.791436
  C      -0.932698      0.821056      6.020975
  C      -1.470429      0.078940      4.767612
  C      -1.657884      2.490387      7.711749
  C      -1.682590      3.800860      6.934787
  N      -2.912942      3.786695      6.173180
  H      -0.896106      0.415862      3.886759
  H      -1.304224     -1.006753      4.854400
  H      -0.280555      1.656575      5.735970
  H      -0.348231      0.150947      6.672220
  H      -1.645530      4.656112      7.627240
  H      -0.799877      3.885377      6.272829
  H      -2.410933      2.540210      8.507959
  H      -0.677347      2.260203      8.155674
  H      -4.842032     -0.196188      7.995591
  H      -4.327222      1.365479      8.664878
  H      -2.742658     -0.599264      6.922349
  H      -2.274831      0.109367      8.482707
  C      -0.001744     -1.370838     -2.117568
  C      -1.372184     -0.773056     -1.966982
  O      -1.937385     -0.262808     -2.926205
  C      -2.090783     -0.778620     -0.626614
  C      -3.352293     -0.186962     -0.624524
  C      -4.145990     -0.116919      0.524842
  O      -5.355810      0.457520      0.441631
  C      -3.631973     -0.637014      1.749165
  C      -4.431424     -0.516167      2.963906
  O      -5.605917     -0.090298      2.931119
  C      -3.804895     -0.742595      4.342815
  C      -2.360629     -1.246412      1.742237
  C      -1.596208     -1.334069      0.587302
  O      -0.372063     -1.948171      0.596403
  C      -9.978486      9.004992      5.268861
  C      -9.746242      7.698820      4.567518
  O     -10.674657      7.192758      3.883513
  C      -8.472608      6.997454      4.696614
  C      -7.461958      7.448853      5.569407
  C      -6.289718      6.740946      5.757205
  O      -5.335816      7.145141      6.646676
  C      -6.065801      5.518707      5.039973
  C      -4.949125      4.673008      5.272726
  O      -4.883247      3.527912      4.619671
  C      -3.779981      4.953699      6.181454
  C      -7.071614      5.083069      4.136648
  C      -8.255969      5.782083      3.965288
  O      -9.196020      5.294827      3.139655
  C     -12.486797      5.823746      6.761378
  C     -11.184355      6.251019      7.395181
  O     -11.106269      7.353919      7.934227
  C      -9.988867      5.344570      7.395614
  C      -8.938829      5.728862      8.239834
  C      -7.766635      4.989371      8.352189
  O      -6.777979      5.445604      9.148346
  C      -7.627649      3.784886      7.595305
  C      -6.373199      3.051996      7.654858
  O      -5.446797      3.407910      8.425031
  C      -6.164029      1.830552      6.752240
  C      -8.682018      3.403695      6.743523
  C      -9.838873      4.163279      6.618608
  O     -10.746163      3.699035      5.707339
  H       0.709653     -0.900251     -1.425783
  H       0.325405     -1.234283     -3.153539
  H      -0.012949     -2.438362     -1.859058
  H      -3.728345      0.222018     -1.562427
  H      -5.763802      0.354695      1.359399
  H      -4.647946     -0.706656      5.051440
  H      -3.309253     -1.723832      4.431182
  H      -1.971687     -1.692947      2.658855
  H      -0.209500     -2.301949      1.489675
  H     -10.102843      8.827594      6.348913
  H      -9.138852      9.699385      5.136059
  H     -10.898735      9.456903      4.884392
  H      -7.623010      8.355739      6.153977
  H      -5.680692      7.902413      7.154923
  H      -3.254281      5.870329      5.845148
  H      -4.120088      5.166176      7.209396
  H      -6.934322      4.146317      3.600884
  H      -9.980567      5.940700      3.244503
  H     -12.438797      5.973729      5.667597
  H     -12.735938      4.773785      6.966219
  H     -13.285086      6.475535      7.132932
  H      -9.053928      6.644373      8.818990
  H      -6.055660      4.741840      9.085546
  H      -6.575313      2.040600      5.757008
  H      -6.764131      0.999097      7.170754
  H      -8.606682      2.513555      6.121767
  H     -11.357642      4.410202      5.446993
  N      -2.407746      2.942176      3.383365
  H      -2.468290      2.292652      2.592459
  H      -1.411544      3.137882      3.518801
  H      -2.832498      3.821481      3.073969
96
Coordinates from ORCA-job orca E -6661.601183401207
  N      -2.914372      0.329803      4.639398
  Mo     -3.518722      2.124679      5.317045
  N      -4.766768      1.422965      6.670894
  C      -4.217329      0.739277      7.841167
  C      -2.780466      0.316978      7.573767
  N      -2.056129      1.377449      6.801010
  C      -0.934477      0.790565      6.019255
  C      -1.498660      0.027376      4.792298
  C      -1.619598      2.494911      7.692572
  C      -1.650526      3.794976      6.897243
  N      -2.885761      3.776011      6.144512
  H      -0.926986      0.330247      3.896252
  H      -1.350590     -1.059245      4.903342
  H      -0.283267      1.617475      5.707066
  H      -0.338638      0.129546      6.670429
  H      -1.604022      4.657307      7.581009
  H      -0.772824      3.871949      6.227399
  H      -2.357488      2.561235      8.501952
  H      -0.632449      2.269725      8.125496
  H      -4.814489     -0.158747      8.085043
  H      -4.278345      1.411822      8.713652
  H      -2.746054     -0.597011      6.970902
  H      -2.240045      0.123690      8.514543
  C      -0.035547     -1.358760     -2.085771
  C      -1.353946     -0.656115     -1.924975
  O      -1.855317     -0.047168     -2.862682
  C      -2.092677     -0.682205     -0.598396
  C      -3.308051      0.001129     -0.572809
  C      -4.109171      0.061057      0.571207
  O      -5.274598      0.726439      0.515180
  C      -3.650261     -0.562908      1.766753
  C      -4.451796     -0.442951      2.979446
  O      -5.592011      0.069645      2.958736
  C      -3.842527     -0.752492      4.347793
  C      -2.426280     -1.262936      1.736729
  C      -1.656630     -1.341904      0.584183
  O      -0.481588     -2.043939      0.566482
  C      -9.922428      9.012127      5.267333
  C      -9.723097      7.690476      4.584510
  O     -10.668038      7.195672      3.915746
  C      -8.456468      6.974994      4.701879
  C      -7.421029      7.439206      5.538038
  C      -6.248717      6.728601      5.712102
  O      -5.264455      7.158620      6.555046
  C      -6.051668      5.487194      5.021819
  C      -4.931618      4.640078      5.249318
  O      -4.875328      3.488716      4.611779
  C      -3.757019      4.937587      6.144049
  C      -7.081379      5.038354      4.155145
  C      -8.265649      5.741110      3.995102
  O      -9.227589      5.238306      3.205302
  C     -12.527964      5.723397      6.721145
  C     -11.227637      6.198566      7.323721
  O     -11.163203      7.325728      7.811635
  C     -10.016899      5.312137      7.349357
  C      -8.967161      5.744936      8.171193
  C      -7.782327      5.028106      8.305629
  O      -6.802165      5.525123      9.087049
  C      -7.626657      3.801531      7.589342
  C      -6.360913      3.084868      7.666768
  O      -5.436424      3.470833      8.422366
  C      -6.146873      1.840826      6.800149
  C      -8.680477      3.372333      6.760559
  C      -9.853512      4.103665      6.619356
  O     -10.766054      3.579259      5.747186
  H       0.696949     -0.989615     -1.354605
  H       0.325761     -1.194550     -3.106147
  H      -0.142958     -2.434351     -1.887056
  H      -3.640821      0.490815     -1.488215
  H      -5.700730      0.598033      1.419699
  H      -4.682160     -0.732314      5.061956
  H      -3.356521     -1.740389      4.396481
  H      -2.082343     -1.785665      2.631044
  H      -0.358259     -2.467717      1.435001
  H     -10.028591      8.859787      6.353872
  H      -9.073389      9.689861      5.106837
  H     -10.841343      9.473173      4.890548
  H      -7.557300      8.365930      6.097719
  H      -5.590830      7.930031      7.054449
  H      -3.241635      5.856723      5.797949
  H      -4.094628      5.158046      7.172396
  H      -6.963669      4.086806      3.639952
  H     -10.009526      5.883252      3.318954
  H     -12.492462      5.828229      5.621350
  H     -12.756207      4.677984      6.969718
  H     -13.334085      6.376927      7.072493
  H      -9.094725      6.678817      8.717960
  H      -6.066642      4.835877      9.046584
  H      -6.559981      2.025294      5.799894
  H      -6.749553      1.019510      7.236644
  H      -8.594601      2.459784      6.173122
  H     -11.402539      4.260110      5.467430
  N      -2.427992      2.874254      3.357580
  H      -2.510406      2.202819      2.587373
  H      -1.429967      3.076220      3.464588
  H      -2.869435      3.743076      3.042817
96
Coordinates from ORCA-job orca E -6661.602711919494
  N      -2.936646      0.301028      4.667187
  Mo     -3.527202      2.100415      5.338210
  N      -4.763971      1.419573      6.706982
  C      -4.206344      0.756177      7.884924
  C      -2.775031      0.318282      7.605956
  N      -2.051920      1.363060      6.811346
  C      -0.942493      0.760749      6.024482
  C      -1.525706     -0.023901      4.820081
  C      -1.602219      2.492671      7.681999
  C      -1.637551      3.785295      6.872166
  N      -2.874971      3.761361      6.120456
  H      -0.952029      0.244637      3.913664
  H      -1.395986     -1.110243      4.957677
  H      -0.294327      1.581002      5.688528
  H      -0.336913      0.108957      6.676449
  H      -1.587973      4.652883      7.549534
  H      -0.761192      3.857598      6.199866
  H      -2.329500      2.573090      8.499845
  H      -0.610672      2.273156      8.108638
  H      -4.804143     -0.134520      8.153381
  H      -4.253037      1.442864      8.748219
  H      -2.760646     -0.602154      7.011553
  H      -2.226098      0.127144      8.542563
  C      -0.038568     -1.353846     -2.068832
  C      -1.297433     -0.551840     -1.889541
  O      -1.724579      0.152730     -2.797623
  C      -2.061551     -0.596315     -0.580617
  C      -3.223382      0.175635     -0.531003
  C      -4.039383      0.229131      0.602233
  O      -5.151176      0.984290      0.567994
  C      -3.650570     -0.493186      1.767846
  C      -4.457244     -0.373396      2.978722
  O      -5.556031      0.223779      2.974496
  C      -3.875643     -0.762236      4.336673
  C      -2.480544     -1.279955      1.713354
  C      -1.698945     -1.353882      0.567065
  O      -0.580930     -2.142077      0.524557
  C      -9.941964      8.967223      5.200524
  C      -9.741149      7.630281      4.548050
  O     -10.695508      7.102479      3.920714
  C      -8.465974      6.927833      4.664946
  C      -7.421038      7.415877      5.475748
  C      -6.243274      6.712433      5.653020
  O      -5.248804      7.171027      6.468560
  C      -6.053064      5.454237      4.992535
  C      -4.927369      4.610023      5.222216
  O      -4.876665      3.454083      4.600981
  C      -3.749745      4.922198      6.109519
  C      -7.091207      4.982810      4.150411
  C      -8.279054      5.679340      3.986236
  O      -9.246648      5.157694      3.215529
  C     -12.532853      5.722739      6.763634
  C     -11.224434      6.206562      7.342442
  O     -11.153145      7.343256      7.807137
  C     -10.014308      5.318305      7.368850
  C      -8.955711      5.764353      8.172692
  C      -7.768718      5.050863      8.306847
  O      -6.783735      5.562262      9.073310
  C      -7.617530      3.813790      7.606949
  C      -6.348529      3.097156      7.682794
  O      -5.415344      3.493920      8.421159
  C      -6.143354      1.841244      6.833186
  C      -8.679637      3.370814      6.796520
  C      -9.856620      4.097373      6.656816
  O     -10.777108      3.555068      5.804636
  H       0.705584     -1.091097     -1.303332
  H       0.359170     -1.163508     -3.071078
  H      -0.241787     -2.426389     -1.935657
  H      -3.501434      0.741624     -1.420711
  H      -5.605970      0.835188      1.454871
  H      -4.717770     -0.760915      5.048198
  H      -3.399034     -1.755412      4.347908
  H      -2.190357     -1.873108      2.582630
  H      -0.507849     -2.630015      1.364567
  H     -10.015433      8.843365      6.293854
  H      -9.107341      9.652288      4.996971
  H     -10.877646      9.404685      4.836886
  H      -7.552780      8.356983      6.012671
  H      -5.571497      7.953586      6.952889
  H      -3.242861      5.843048      5.755566
  H      -4.089868      5.149942      7.136366
  H      -6.977074      4.019151      3.656196
  H     -10.022736      5.810135      3.307566
  H     -12.508181      5.807658      5.661080
  H     -12.760275      4.682363      7.034754
  H     -13.333809      6.384740      7.111410
  H      -9.078104      6.706987      8.706433
  H      -6.045048      4.878238      9.036372
  H      -6.559032      2.013887      5.831091
  H      -6.750757      1.029653      7.281331
  H      -8.598196      2.449479      6.221376
  H     -11.421525      4.226855      5.521301
  N      -2.447990      2.812085      3.342279
  H      -2.544382      2.122792      2.590125
  H      -1.449703      3.020246      3.428567
  H      -2.903023      3.671249      3.021662
96
Coordinates from ORCA-job orca E -6661.604026707180
  N      -2.956398      0.273650      4.703563
  Mo     -3.532669      2.080750      5.362566
  N      -4.755359      1.421360      6.748364
  C      -4.188539      0.780301      7.935100
  C      -2.762822      0.326182      7.644936
  N      -2.042317      1.353620      6.825835
  C      -0.946098      0.733462      6.033976
  C      -1.551518     -0.077607      4.857572
  C      -1.577703      2.495077      7.674676
  C      -1.615925      3.779315      6.849298
  N      -2.856679      3.751722      6.099746
  H      -0.975905      0.147963      3.940393
  H      -1.444716     -1.161791      5.029539
  H      -0.303713      1.545626      5.668802
  H      -0.329368      0.093302      6.686783
  H      -1.562625      4.653119      7.518345
  H      -0.741536      3.844110      6.173950
  H      -2.294107      2.590948      8.500314
  H      -0.582142      2.279653      8.093992
  H      -4.786293     -0.101949      8.229671
  H      -4.220478      1.482897      8.786102
  H      -2.769887     -0.601406      7.061352
  H      -2.204826      0.139358      8.576868
  C      -0.061614     -1.344769     -2.082642
  C      -1.267205     -0.471318     -1.866342
  O      -1.640314      0.304627     -2.740145
  C      -2.042977     -0.530107     -0.566829
  C      -3.157737      0.308088     -0.490312
  C      -3.980854      0.361175      0.636835
  O      -5.044612      1.185475      0.626730
  C      -3.649112     -0.432472      1.774721
  C      -4.456435     -0.310164      2.986669
  O      -5.513646      0.358726      3.001602
  C      -3.905249     -0.769188      4.332882
  C      -2.526063     -1.282886      1.694115
  C      -1.738615     -1.356613      0.550524
  O      -0.669860     -2.208524      0.486143
  C      -9.924107      8.964947      5.169187
  C      -9.734964      7.615696      4.539149
  O     -10.692388      7.082367      3.923719
  C      -8.457587      6.912009      4.654768
  C      -7.398491      7.416313      5.436235
  C      -6.216830      6.715167      5.609021
  O      -5.206189      7.193281      6.392595
  C      -6.041293      5.442904      4.974384
  C      -4.913302      4.596115      5.201765
  O      -4.876190      3.433838      4.601467
  C      -3.727922      4.918026      6.077484
  C      -7.093335      4.953678      4.161825
  C      -8.283795      5.648175      4.002359
  O      -9.265672      5.105233      3.264711
  C     -12.560392      5.680009      6.767360
  C     -11.245452      6.185409      7.313410
  O     -11.171101      7.335933      7.741934
  C     -10.034354      5.299030      7.353914
  C      -8.967776      5.771004      8.132315
  C      -7.778224      5.064234      8.274682
  O      -6.786760      5.597458      9.019179
  C      -7.629121      3.810069      7.607309
  C      -6.351985      3.107100      7.689661
  O      -5.414131      3.541596      8.399620
  C      -6.139637      1.833218      6.868444
  C      -8.698285      3.339072      6.823142
  C      -9.881252      4.056259      6.677823
  O     -10.811271      3.483004      5.857353
  H       0.694367     -1.168279     -1.304298
  H       0.353010     -1.133028     -3.073862
  H      -0.335889     -2.406804     -2.002741
  H      -3.391841      0.928869     -1.356073
  H      -5.517166      1.026798      1.502786
  H      -4.751810     -0.786304      5.038606
  H      -3.436737     -1.765581      4.310710
  H      -2.275775     -1.922906      2.542386
  H      -0.638767     -2.739804      1.302351
  H      -9.983330      8.858831      6.264908
  H      -9.090282      9.643513      4.940826
  H     -10.863734      9.397895      4.810350
  H      -7.519678      8.370907      5.951628
  H      -5.518326      7.988256      6.863257
  H      -3.225189      5.835284      5.709875
  H      -4.066159      5.158432      7.102283
  H      -6.989720      3.977973      3.689397
  H     -10.043268      5.753506      3.359527
  H     -12.547837      5.731190      5.662272
  H     -12.781327      4.648418      7.075644
  H     -13.358891      6.350560      7.104247
  H      -9.086008      6.728588      8.640135
  H      -6.047332      4.915701      8.993793
  H      -6.559320      1.979725      5.863467
  H      -6.741536      1.028845      7.335626
  H      -8.619646      2.402222      6.272938
  H     -11.467990      4.140859      5.569400
  N      -2.464857      2.751493      3.336485
  H      -2.572520      2.045010      2.602572
  H      -1.466513      2.964522      3.403110
  H      -2.929950      3.601433      3.007022
96
Coordinates from ORCA-job orca E -6661.605263561807
  N      -2.977429      0.239573      4.737224
  Mo     -3.549067      2.055740      5.377904
  N      -4.757265      1.416728      6.780131
  C      -4.181744      0.798057      7.975870
  C      -2.759763      0.331066      7.677702
  N      -2.043877      1.343689      6.835901
  C      -0.956534      0.709695      6.042549
  C      -1.578902     -0.133666      4.897949
  C      -1.570810      2.497900      7.664603
  C      -1.612234      3.773491      6.824174
  N      -2.854245      3.740340      6.073572
  H      -0.999805      0.044881      3.972038
  H      -1.493115     -1.212722      5.111475
  H      -0.325368      1.515748      5.645690
  H      -0.326254      0.085771      6.697810
  H      -1.559770      4.654016      7.484430
  H      -0.737863      3.831710      6.148255
  H      -2.280233      2.606172      8.494611
  H      -0.572130      2.288043      8.079463
  H      -4.779089     -0.075359      8.295837
  H      -4.200096      1.517706      8.812729
  H      -2.784572     -0.603504      7.105797
  H      -2.193981      0.151250      8.606145
  C      -0.062339     -1.326541     -2.099303
  C      -1.224320     -0.402806     -1.849808
  O      -1.551723      0.427627     -2.692122
  C      -2.011463     -0.477965     -0.559712
  C      -3.090181      0.405386     -0.456993
  C      -3.917776      0.453354      0.665889
  O      -4.940641      1.330156      0.685437
  C      -3.632400     -0.396895      1.775783
  C      -4.443614     -0.276500      2.985593
  O      -5.465984      0.446627      3.012798
  C      -3.927289     -0.788236      4.323319
  C      -2.545534     -1.289832      1.670276
  C      -1.752126     -1.356402      0.529350
  O      -0.718741     -2.248786      0.443819
  C      -9.915561      8.965308      5.149014
  C      -9.739114      7.608946      4.531594
  O     -10.704734      7.066399      3.941043
  C      -8.457745      6.903674      4.639016
  C      -7.384859      7.421313      5.390944
  C      -6.199521      6.721278      5.557197
  O      -5.173182      7.213082      6.310307
  C      -6.039792      5.437519      4.946064
  C      -4.910645      4.585459      5.171780
  O      -4.890662      3.415951      4.598789
  C      -3.716994      4.915047      6.034967
  C      -7.105806      4.932083      4.163600
  C      -8.298058      5.626425      4.009581
  O      -9.291680      5.065951      3.300992
  C     -12.576537      5.661579      6.788905
  C     -11.256079      6.179632      7.310933
  O     -11.176819      7.338701      7.714104
  C     -10.045773      5.292374      7.359123
  C      -8.970895      5.780391      8.115476
  C      -7.779978      5.076990      8.259331
  O      -6.778936      5.630010      8.977091
  C      -7.637292      3.808645      7.617069
  C      -6.356692      3.110667      7.699685
  O      -5.417780      3.558011      8.399518
  C      -6.145211      1.822594      6.898906
  C      -8.714220      3.320833      6.854685
  C      -9.899690      4.035007      6.707557
  O     -10.839977      3.444096      5.912034
  H       0.698908     -1.218636     -1.313510
  H       0.366268     -1.096125     -3.080575
  H      -0.390145     -2.375965     -2.063891
  H      -3.289054      1.069560     -1.299349
  H      -5.420063      1.162705      1.556444
  H      -4.783296     -0.825738      5.016729
  H      -3.459218     -1.783749      4.276624
  H      -2.324834     -1.965552      2.499436
  H      -0.719245     -2.812243      1.238968
  H      -9.950990      8.866400      6.246280
  H      -9.087367      9.641216      4.893223
  H     -10.864059      9.392917      4.807123
  H      -7.496274      8.386920      5.888287
  H      -5.473146      8.021061      6.766831
  H      -3.215387      5.824802      5.648527
  H      -4.053114      5.173565      7.056018
  H      -7.012836      3.945742      3.711470
  H     -10.067121      5.717020      3.388829
  H     -12.572037      5.689131      5.682900
  H     -12.794116      4.637724      7.125059
  H     -13.372496      6.339023      7.118309
  H      -9.081750      6.749785      8.602448
  H      -6.034164      4.954069      8.946541
  H      -6.568778      1.951451      5.892702
  H      -6.744244      1.025690      7.381536
  H      -8.641655      2.372427      6.323011
  H     -11.506500      4.094851      5.629201
  N      -2.489122      2.689918      3.333267
  H      -2.602252      1.968270      2.614630
  H      -1.490773      2.907539      3.385093
  H      -2.960373      3.531722      2.991489
96
Coordinates from ORCA-job orca E -6661.606605092074
  N      -2.986379      0.224531      4.761633
  Mo     -3.564967      2.045236      5.396726
  N      -4.755585      1.409489      6.811862
  C      -4.167237      0.806876      8.010913
  C      -2.747248      0.336476      7.701043
  N      -2.041887      1.344628      6.844524
  C      -0.960038      0.709863      6.044867
  C      -1.593090     -0.162123      4.929188
  C      -1.567874      2.507236      7.662922
  C      -1.618423      3.780906      6.819917
  N      -2.861088      3.744117      6.068521
  H      -1.011349     -0.023000      3.997428
  H      -1.521790     -1.234735      5.180189
  H      -0.347290      1.516424      5.620890
  H      -0.311589      0.102828      6.698045
  H      -1.571175      4.662616      7.479140
  H      -0.743967      3.842201      6.144147
  H      -2.272464      2.615046      8.496995
  H      -0.565429      2.303009      8.071827
  H      -4.760681     -0.061847      8.349657
  H      -4.174221      1.538510      8.837220
  H      -2.783174     -0.600915      7.134599
  H      -2.172008      0.161667      8.624554
  C      -0.075396     -1.368399     -2.132067
  C      -1.191752     -0.395658     -1.859186
  O      -1.474442      0.472877     -2.679713
  C      -1.985930     -0.467719     -0.574311
  C      -3.029286      0.456077     -0.452472
  C      -3.856429      0.512835      0.669275
  O      -4.841608      1.432969      0.708725
  C      -3.609504     -0.374146      1.761668
  C      -4.415610     -0.244574      2.973573
  O      -5.404947      0.526949      3.016294
  C      -3.928087     -0.794687      4.302257
  C      -2.559436     -1.306923      1.636075
  C      -1.765840     -1.379452      0.495445
  O      -0.766905     -2.308516      0.392748
  C      -9.906144      9.000021      5.148776
  C      -9.738197      7.639146      4.540649
  O     -10.704937      7.090691      3.962439
  C      -8.454995      6.928860      4.646848
  C      -7.372360      7.452752      5.377078
  C      -6.186390      6.749212      5.538688
  O      -5.147464      7.245999      6.269074
  C      -6.043495      5.457579      4.944632
  C      -4.915213      4.595713      5.168288
  O      -4.913822      3.423313      4.618680
  C      -3.713209      4.926229      6.019198
  C      -7.120974      4.942744      4.186083
  C      -8.312032      5.641571      4.036168
  O      -9.317762      5.071739      3.352523
  C     -12.595392      5.622849      6.780465
  C     -11.271778      6.154082      7.282119
  O     -11.188863      7.322387      7.655265
  C     -10.060962      5.267118      7.346489
  C      -8.983889      5.773855      8.086011
  C      -7.792321      5.074597      8.242796
  O      -6.791126      5.645907      8.945923
  C      -7.650532      3.791342      7.629004
  C      -6.365964      3.100611      7.715850
  O      -5.421004      3.574440      8.388502
  C      -6.148713      1.800650      6.934542
  C      -8.729747      3.284204      6.883077
  C      -9.916690      3.994396      6.723799
  O     -10.859477      3.385818      5.944965
  H       0.690465     -1.315741     -1.344925
  H       0.363998     -1.134551     -3.107904
  H      -0.453499     -2.401519     -2.123032
  H      -3.198409      1.147147     -1.279723
  H      -5.327530      1.261654      1.577529
  H      -4.794002     -0.855113      4.981796
  H      -3.453510     -1.785930      4.236067
  H      -2.364836     -2.007444      2.451932
  H      -0.793532     -2.889606      1.174751
  H      -9.929597      8.901789      6.246426
  H      -9.080594      9.673099      4.877675
  H     -10.859373      9.425140      4.816793
  H      -7.473936      8.426748      5.860365
  H      -5.434578      8.066544      6.711856
  H      -3.212199      5.828803      5.615683
  H      -4.045883      5.200493      7.037281
  H      -7.039168      3.948094      3.750353
  H     -10.088732      5.728084      3.436392
  H     -12.594385      5.620928      5.674306
  H     -12.812298      4.609837      7.148998
  H     -13.389892      6.309267      7.094931
  H      -9.092796      6.754663      8.550125
  H      -6.046686      4.966756      8.931181
  H      -6.579866      1.910494      5.929014
  H      -6.737077      1.006115      7.433549
  H      -8.658310      2.323826      6.372508
  H     -11.532548      4.030343      5.661890
  N      -2.511782      2.669584      3.347454
  H      -2.622234      1.941105      2.634603
  H      -1.514157      2.894110      3.391507
  H      -2.987222      3.505763      2.996706
96
Coordinates from ORCA-job orca E -6661.611124532731
  N      -2.981257      0.213059      4.788730
  Mo     -3.576253      2.039905      5.422391
  N      -4.749746      1.398773      6.849577
  C      -4.147109      0.811768      8.050242
  C      -2.727736      0.344380      7.729373
  N      -2.035994      1.351870      6.860452
  C      -0.957059      0.721964      6.054716
  C      -1.592617     -0.177814      4.965945
  C      -1.567107      2.523535      7.671403
  C      -1.628804      3.797672      6.831628
  N      -2.870798      3.759741      6.078837
  H      -1.007145     -0.071879      4.031340
  H      -1.529361     -1.242809      5.252712
  H      -0.365727      1.531968      5.607077
  H      -0.290033      0.133619      6.706225
  H      -1.588639      4.678149      7.493338
  H      -0.753203      3.865690      6.157369
  H      -2.269426      2.624107      8.508140
  H      -0.561152      2.324858      8.074889
  H      -4.734834     -0.054374      8.404269
  H      -4.145663      1.554841      8.866142
  H      -2.768076     -0.595237      7.167646
  H      -2.142607      0.177905      8.648269
  C      -0.118695     -1.420416     -2.189692
  C      -1.197626     -0.413360     -1.892293
  O      -1.454493      0.477812     -2.697480
  C      -1.984899     -0.478067     -0.603177
  C      -3.002137      0.472257     -0.460571
  C      -3.817145      0.538176      0.668420
  O      -4.776578      1.485536      0.729566
  C      -3.585569     -0.370318      1.749323
  C      -4.377118     -0.235667      2.968326
  O      -5.342592      0.571975      3.032033
  C      -3.905855     -0.806682      4.287084
  C      -2.563721     -1.330018      1.600722
  C      -1.781987     -1.408327      0.453158
  O      -0.808203     -2.361881      0.329309
  C      -9.879329      9.070439      5.182584
  C      -9.724705      7.706512      4.581547
  O     -10.694701      7.155020      4.019210
  C      -8.440382      6.986024      4.680832
  C      -7.345171      7.513136      5.383663
  C      -6.160671      6.801454      5.536821
  O      -5.105951      7.297794      6.241179
  C      -6.042566      5.502059      4.960351
  C      -4.916956      4.623756      5.181973
  O      -4.940454      3.451056      4.660063
  C      -3.704914      4.949473      6.016327
  C      -7.134367      4.981444      4.230472
  C      -8.322660      5.688795      4.089002
  O      -9.344559      5.113470      3.435781
  C     -12.621921      5.555180      6.720362
  C     -11.297406      6.102743      7.201755
  O     -11.210729      7.282630      7.532615
  C     -10.085160      5.217432      7.297250
  C      -9.011758      5.751015      8.020667
  C      -7.818177      5.060546      8.201310
  O      -6.819157      5.658809      8.883531
  C      -7.672836      3.758819      7.628091
  C      -6.383399      3.080083      7.729106
  O      -5.441643      3.582902      8.382780
  C      -6.148967      1.767373      6.973986
  C      -8.749253      3.223656      6.898350
  C      -9.937751      3.925844      6.714859
  O     -10.876599      3.293679      5.950295
  H       0.657684     -1.403620     -1.411420
  H       0.317201     -1.187659     -3.167456
  H      -0.530960     -2.440296     -2.190487
  H      -3.158689      1.177877     -1.277884
  H      -5.256861      1.307648      1.604436
  H      -4.778988     -0.891424      4.955202
  H      -3.417264     -1.789998      4.207788
  H      -2.380510     -2.047447      2.405262
  H      -0.845638     -2.950227      1.105460
  H      -9.890304      8.967366      6.280163
  H      -9.055393      9.739150      4.897886
  H     -10.836643      9.496357      4.863776
  H      -7.431856      8.495535      5.852552
  H      -5.374700      8.133182      6.668204
  H      -3.202397      5.841195      5.590399
  H      -4.031877      5.246529      7.029974
  H      -7.067862      3.978478      3.811959
  H     -10.108088      5.779143      3.518305
  H     -12.620765      5.511668      5.615592
  H     -12.840521      4.558655      7.130601
  H     -13.416013      6.253548      7.008718
  H      -9.123138      6.746470      8.451392
  H      -6.072459      4.977743      8.888260
  H      -6.584939      1.853306      5.968133
  H      -6.722353      0.972209      7.489296
  H      -8.673889      2.247926      6.418293
  H     -11.554029      3.930251      5.658675
  N      -2.521819      2.669280      3.381944
  H      -2.620183      1.939619      2.667896
  H      -1.525123      2.900564      3.427995
  H      -2.994254      3.502100      3.018024
96
Coordinates from ORCA-job orca E -6661.612449534081
  N      -2.975358      0.179549      4.813052
  Mo     -3.598831      2.013246      5.442165
  N      -4.756412      1.373112      6.888522
  C      -4.136885      0.809136      8.091610
  C      -2.719596      0.347302      7.761942
  N      -2.045901      1.352089      6.875483
  C      -0.965968      0.729145      6.067449
  C      -1.589049     -0.199591      5.001622
  C      -1.583620      2.539905      7.667624
  C      -1.651973      3.804575      6.817239
  N      -2.894459      3.762453      6.068336
  H      -0.997023     -0.114325      4.067970
  H      -1.522414     -1.256693      5.318383
  H      -0.397350      1.544657      5.600036
  H      -0.281544      0.166427      6.723345
  H      -1.612956      4.690897      7.471728
  H      -0.776475      3.867710      6.141791
  H      -2.284181      2.641028      8.505712
  H      -0.574794      2.348045      8.067051
  H      -4.718371     -0.053335      8.463486
  H      -4.128640      1.567285      8.893521
  H      -2.756961     -0.597486      7.209795
  H      -2.122944      0.198120      8.676613
  C      -0.139470     -1.428686     -2.231512
  C      -1.193620     -0.403381     -1.913016
  O      -1.435492      0.504408     -2.704000
  C      -1.975482     -0.469245     -0.619574
  C      -2.976169      0.495042     -0.458656
  C      -3.781204      0.560183      0.677088
  O      -4.725711      1.521162      0.759119
  C      -3.555573     -0.367653      1.744883
  C      -4.336492     -0.243539      2.968510
  O      -5.290325      0.585221      3.055061
  C      -3.879806     -0.839801      4.274522
  C      -2.551106     -1.341921      1.575827
  C      -1.779702     -1.415351      0.422858
  O      -0.819990     -2.381316      0.277127
  C      -9.850887      9.139958      5.207728
  C      -9.717690      7.771122      4.616167
  O     -10.697802      7.223801      4.072081
  C      -8.438131      7.033492      4.707692
  C      -7.326053      7.560931      5.378569
  C      -6.147818      6.836074      5.523485
  O      -5.073324      7.328583      6.198589
  C      -6.060676      5.526386      4.969249
  C      -4.935319      4.634727      5.180689
  O      -4.991627      3.452363      4.705226
  C      -3.704205      4.957186      5.979000
  C      -7.169622      5.005142      4.269807
  C      -8.352653      5.724739      4.138595
  O      -9.393389      5.151137      3.515835
  C     -12.629780      5.517821      6.676090
  C     -11.302081      6.071904      7.137818
  O     -11.204676      7.259548      7.431082
  C     -10.090980      5.183049      7.260185
  C      -9.018733      5.737507      7.965341
  C      -7.824966      5.050831      8.166336
  O      -6.826596      5.667494      8.829180
  C      -7.684783      3.732621      7.630988
  C      -6.395988      3.055779      7.742178
  O      -5.450055      3.580657      8.368074
  C      -6.156940      1.727465      7.018115
  C      -8.762410      3.175661      6.920298
  C      -9.948973      3.874707      6.716590
  O     -10.889403      3.224638      5.969428
  H       0.644708     -1.437036     -1.461290
  H       0.291003     -1.191438     -3.210523
  H      -0.570539     -2.440289     -2.240450
  H      -3.126587      1.212675     -1.266256
  H      -5.198736      1.330718      1.640569
  H      -4.760448     -0.948412      4.930554
  H      -3.376724     -1.814026      4.182052
  H      -2.373928     -2.075473      2.367433
  H      -0.861605     -2.975667      1.048452
  H      -9.851966      9.035306      6.305375
  H      -9.024257      9.799041      4.911477
  H     -10.808496      9.572919      4.900012
  H      -7.391150      8.553215      5.829303
  H      -5.318426      8.181272      6.605306
  H      -3.189840      5.820809      5.512821
  H      -4.017180      5.302674      6.981811
  H      -7.119849      3.996254      3.864166
  H     -10.143790      5.833858      3.595973
  H     -12.632238      5.436855      5.574121
  H     -12.853806      4.537627      7.120877
  H     -13.419736      6.229619      6.941870
  H      -9.128905      6.745755      8.364452
  H      -6.082385      4.979209      8.856111
  H      -6.600944      1.790060      6.014290
  H      -6.717676      0.936278      7.554188
  H      -8.687909      2.185797      6.470685
  H     -11.567260      3.856631      5.668834
  N      -2.545752      2.641805      3.406644
  H      -2.628913      1.910104      2.692177
  H      -1.549912      2.878676      3.457809
  H      -3.011090      3.470467      3.023167
96
Coordinates from ORCA-job orca E -6661.613951267487
  N      -2.982819      0.138910      4.850855
  Mo     -3.613457      1.972388      5.476409
  N      -4.761383      1.343843      6.936977
  C      -4.130169      0.799279      8.141494
  C      -2.717759      0.334215      7.802145
  N      -2.054747      1.333339      6.902868
  C      -0.976494      0.713107      6.091173
  C      -1.599067     -0.241426      5.050327
  C      -1.594024      2.532187      7.678153
  C      -1.668280      3.785393      6.811971
  N      -2.911708      3.733014      6.066002
  H      -1.002443     -0.185082      4.117130
  H      -1.537813     -1.290510      5.394483
  H      -0.427631      1.530458      5.603711
  H      -0.272461      0.174601      6.747184
  H      -1.628539      4.677593      7.458760
  H      -0.793514      3.845320      6.135042
  H      -2.290343      2.641375      8.518813
  H      -0.582701      2.349353      8.075788
  H      -4.707226     -0.058110      8.532000
  H      -4.113977      1.568082      8.933568
  H      -2.758446     -0.613817      7.255224
  H      -2.111987      0.191636      8.712006
  C      -0.189668     -1.364097     -2.269605
  C      -1.185419     -0.299006     -1.898624
  O      -1.380608      0.655734     -2.645955
  C      -1.966249     -0.381645     -0.605921
  C      -2.919228      0.622266     -0.403165
  C      -3.718672      0.679006      0.737182
  O      -4.616176      1.679454      0.864435
  C      -3.536411     -0.300605      1.764182
  C      -4.311167     -0.189288      2.991737
  O      -5.217458      0.687258      3.114345
  C      -3.882713     -0.859241      4.271697
  C      -2.578978     -1.314679      1.554815
  C      -1.813294     -1.377699      0.397024
  O      -0.900283     -2.381320      0.210985
  C      -9.835984      9.126361      5.096633
  C      -9.718427      7.743544      4.532984
  O     -10.706967      7.201108      3.996258
  C      -8.449238      6.993121      4.645000
  C      -7.329203      7.530614      5.297056
  C      -6.156307      6.801568      5.458055
  O      -5.071589      7.311254      6.105662
  C      -6.082349      5.473946      4.945981
  C      -4.957689      4.583603      5.170256
  O      -5.025062      3.388247      4.726871
  C      -3.717861      4.924192      5.945877
  C      -7.198005      4.941871      4.267962
  C      -8.375487      5.666933      4.115187
  O      -9.418940      5.085875      3.503830
  C     -12.607671      5.524881      6.703779
  C     -11.277098      6.082537      7.150047
  O     -11.174261      7.274783      7.421501
  C     -10.067889      5.190478      7.277758
  C      -8.986443      5.752140      7.963323
  C      -7.793782      5.062300      8.166450
  O      -6.788027      5.682606      8.813753
  C      -7.666543      3.735202      7.652389
  C      -6.381260      3.049410      7.767744
  O      -5.426260      3.578940      8.375445
  C      -6.157613      1.705964      7.069093
  C      -8.753016      3.172035      6.960627
  C      -9.938183      3.872791      6.756332
  O     -10.891405      3.213214      6.034463
  H       0.598260     -1.447015     -1.507691
  H       0.245757     -1.109144     -3.241871
  H      -0.673635     -2.350467     -2.315552
  H      -3.035903      1.378685     -1.180448
  H      -5.096246      1.477962      1.739329
  H      -4.771292     -0.991222      4.912658
  H      -3.380786     -1.829605      4.146030
  H      -2.436067     -2.085876      2.316213
  H      -0.968794     -3.004111      0.957670
  H      -9.839612      9.048013      6.196344
  H      -9.000441      9.769553      4.790140
  H     -10.787030      9.565266      4.777527
  H      -7.381948      8.537913      5.714786
  H      -5.305420      8.180842      6.481232
  H      -3.200117      5.771095      5.452522
  H      -4.025676      5.306249      6.938353
  H      -7.155264      3.922038      3.889100
  H     -10.159122      5.782485      3.550257
  H     -12.615453      5.422093      5.603180
  H     -12.832689      4.552572      7.165076
  H     -13.394321      6.244247      6.958472
  H      -9.088795      6.767563      8.346200
  H      -6.045920      4.994469      8.844358
  H      -6.610153      1.753238      6.067744
  H      -6.719181      0.927671      7.623087
  H      -8.686991      2.173175      6.530028
  H     -11.575816      3.838666      5.736275
  N      -2.572331      2.582729      3.415720
  H      -2.651473      1.838840      2.713925
  H      -1.579385      2.830467      3.459771
  H      -3.050023      3.399787      3.023170
96
Coordinates from ORCA-job orca E -6661.615470580939
  N      -2.894192      0.150866      4.898996
  Mo     -3.571832      1.965415      5.532718
  N      -4.754929      1.308647      6.962202
  C      -4.144860      0.761972      8.172477
  C      -2.723352      0.321365      7.860242
  N      -2.057723      1.344109      6.992484
  C      -0.943530      0.763365      6.199024
  C      -1.508995     -0.197461      5.135622
  C      -1.632632      2.538769      7.788781
  C      -1.691787      3.789170      6.921875
  N      -2.916789      3.727627      6.151563
  H      -0.884875     -0.124662      4.222734
  H      -1.432804     -1.246329      5.477318
  H      -0.408968      1.602989      5.734176
  H      -0.235705      0.249342      6.871191
  H      -1.669969      4.677777      7.574826
  H      -0.801255      3.860180      6.266567
  H      -2.351477      2.640327      8.611178
  H      -0.631043      2.362789      8.212738
  H      -4.721351     -0.105690      8.541445
  H      -4.157059      1.522333      8.973719
  H      -2.726897     -0.619168      7.298597
  H      -2.134941      0.178355      8.781374
  C      -0.414393     -1.343722     -2.418999
  C      -1.400884     -0.286812     -2.006005
  O      -1.660512      0.649233     -2.755971
  C      -2.098869     -0.357197     -0.665444
  C      -3.058489      0.631202     -0.430818
  C      -3.791808      0.696414      0.754219
  O      -4.707520      1.673766      0.911274
  C      -3.527895     -0.254021      1.786222
  C      -4.244079     -0.145223      3.046630
  O      -5.154329      0.719391      3.208823
  C      -3.779659     -0.845823      4.304727
  C      -2.564018     -1.257790      1.545069
  C      -1.864690     -1.328940      0.346550
  O      -0.943373     -2.318683      0.128762
  C      -9.809335      9.106588      5.002234
  C      -9.682277      7.720547      4.441851
  O     -10.668688      7.190940      3.877233
  C      -8.429165      6.965777      4.591134
  C      -7.316983      7.505059      5.263867
  C      -6.154996      6.773468      5.458661
  O      -5.078303      7.293888      6.118102
  C      -6.074067      5.434565      4.970420
  C      -4.953144      4.555210      5.221538
  O      -5.009781      3.344395      4.787684
  C      -3.722360      4.907012      6.001065
  C      -7.177146      4.905358      4.270813
  C      -8.345947      5.633580      4.077743
  O      -9.375667      5.059770      3.435414
  C     -12.563900      5.522684      6.609551
  C     -11.246210      6.071949      7.096422
  O     -11.151818      7.259872      7.390140
  C     -10.040730      5.176087      7.237414
  C      -8.970541      5.725812      7.951540
  C      -7.780901      5.030560      8.165103
  O      -6.784377      5.635439      8.838621
  C      -7.650188      3.713169      7.633482
  C      -6.371888      3.015774      7.767737
  O      -5.428161      3.522846      8.412492
  C      -6.147548      1.675449      7.065964
  C      -8.725892      3.162850      6.915037
  C      -9.905765      3.866939      6.701306
  O     -10.849670      3.217513      5.959056
  H       0.423420     -1.397810     -1.709752
  H      -0.049226     -1.105178     -3.423359
  H      -0.881691     -2.338709     -2.407831
  H      -3.237979      1.365957     -1.216460
  H      -5.136177      1.489115      1.814005
  H      -4.660560     -1.007975      4.949307
  H      -3.266616     -1.805563      4.153209
  H      -2.368087     -2.011593      2.309093
  H      -0.949237     -2.923570      0.892905
  H      -9.844874      9.042499      6.101932
  H      -8.961708      9.746955      4.724725
  H     -10.745981      9.551449      4.651384
  H      -7.368964      8.518057      5.666348
  H      -5.312949      8.172566      6.468570
  H      -3.180406      5.737995      5.504582
  H      -4.043972      5.321886      6.977939
  H      -7.126270      3.883795      3.897024
  H     -10.102919      5.771358      3.440799
  H     -12.548012      5.431274      5.507234
  H     -12.800947      4.541746      7.045179
  H     -13.355501      6.240120      6.852650
  H      -9.079707      6.735698      8.346636
  H      -6.040076      4.955397      8.862424
  H      -6.583065      1.735010      6.057769
  H      -6.723281      0.896055      7.603785
  H      -8.652538      2.168693      6.476250
  H     -11.534388      3.839751      5.658572
  N      -2.481436      2.614869      3.504539
  H      -2.514209      1.878516      2.793176
  H      -1.496819      2.876626      3.600201
  H      -2.954632      3.427007      3.097789
96
Coordinates from ORCA-job orca E -6661.616979620600
  N      -2.855275      0.151244      4.958750
  Mo     -3.548351      1.954097      5.588032
  N      -4.737528      1.293163      7.005504
  C      -4.137740      0.758877      8.226729
  C      -2.710949      0.319475      7.927156
  N      -2.045772      1.343199      7.060716
  C      -0.920035      0.769895      6.274382
  C      -1.474513     -0.205370      5.217178
  C      -1.625609      2.537993      7.859420
  C      -1.675650      3.781409      6.980500
  N      -2.895708      3.710705      6.199403
  H      -0.836069     -0.154013      4.313293
  H      -1.409689     -1.248672      5.578633
  H      -0.395635      1.612180      5.803174
  H      -0.204480      0.270532      6.949110
  H      -1.658902      4.674676      7.627245
  H      -0.779525      3.848905      6.332827
  H      -2.350065      2.651142      8.675096
  H      -0.628000      2.366714      8.294710
  H      -4.712668     -0.108438      8.599239
  H      -4.159347      1.522401      9.024803
  H      -2.712295     -0.622726      7.368140
  H      -2.129112      0.177589      8.852342
  C      -0.611608     -1.299178     -2.521599
  C      -1.536104     -0.210532     -2.047490
  O      -1.780515      0.755458     -2.764958
  C      -2.186654     -0.288843     -0.686853
  C      -3.103103      0.726176     -0.394297
  C      -3.790332      0.789973      0.817534
  O      -4.656143      1.802408      1.029755
  C      -3.530181     -0.194463      1.818505
  C      -4.208851     -0.097728      3.101720
  O      -5.073015      0.798600      3.319182
  C      -3.734197     -0.834818      4.336001
  C      -2.606982     -1.222578      1.520314
  C      -1.949533     -1.289312      0.296181
  O      -1.068193     -2.301401      0.028316
  C      -9.772607      9.095803      4.932207
  C      -9.639137      7.697339      4.401896
  O     -10.623655      7.150930      3.848767
  C      -8.388102      6.951539      4.567316
  C      -7.264601      7.503534      5.215112
  C      -6.104806      6.771258      5.420878
  O      -5.018800      7.307853      6.053936
  C      -6.034520      5.416436      4.974444
  C      -4.920432      4.537709      5.240113
  O      -4.993041      3.313001      4.845795
  C      -3.684810      4.900554      6.008227
  C      -7.147603      4.875936      4.299205
  C      -8.312626      5.605861      4.093988
  O      -9.355166      5.020078      3.480860
  C     -12.573845      5.467926      6.516574
  C     -11.252625      6.028708      6.983861
  O     -11.157390      7.225898      7.240663
  C     -10.053955      5.133175      7.160207
  C      -8.982877      5.703968      7.858856
  C      -7.795522      5.015623      8.097687
  O      -6.797660      5.641721      8.752584
  C      -7.661118      3.683706      7.607848
  C      -6.377403      2.999457      7.767040
  O      -5.442238      3.531903      8.404499
  C      -6.137194      1.646653      7.090512
  C      -8.735514      3.109639      6.906892
  C      -9.917654      3.804263      6.670227
  O     -10.859157      3.125788      5.953040
  H       0.250315     -1.402680     -1.847095
  H      -0.274750     -1.056537     -3.534874
  H      -1.121902     -2.273343     -2.511158
  H      -3.282829      1.487032     -1.154726
  H      -5.050988      1.629887      1.945398
  H      -4.611574     -1.030073      4.976578
  H      -3.212135     -1.783751      4.152114
  H      -2.410543     -1.998685      2.261016
  H      -1.062001     -2.922980      0.778628
  H      -9.803792      9.059873      6.033062
  H      -8.929236      9.735010      4.637103
  H     -10.712158      9.527233      4.572223
  H      -7.307196      8.528369      5.587828
  H      -5.244208      8.200606      6.373192
  H      -3.127948      5.707362      5.488546
  H      -4.001954      5.355062      6.968944
  H      -7.107335      3.843197      3.955556
  H     -10.077884      5.733167      3.470961
  H     -12.554603      5.334744      5.418086
  H     -12.818430      4.506094      6.989888
  H     -13.361306      6.199240      6.729914
  H      -9.090244      6.727287      8.219204
  H      -6.051290      4.970890      8.794505
  H      -6.566647      1.684942      6.078683
  H      -6.712589      0.875249      7.638505
  H      -8.660509      2.101352      6.501222
  H     -11.553819      3.729538      5.638421
  N      -2.446988      2.609536      3.570404
  H      -2.463806      1.870428      2.861250
  H      -1.466687      2.879024      3.684412
  H      -2.924320      3.416911      3.159420
96
Coordinates from ORCA-job orca E -6661.618661231971
  N      -2.796843      0.144656      5.015788
  Mo     -3.527789      1.932129      5.633848
  N      -4.722715      1.257301      7.037944
  C      -4.133141      0.731755      8.269948
  C      -2.696198      0.306550      7.989857
  N      -2.035870      1.339008      7.128613
  C      -0.890564      0.779796      6.355231
  C      -1.419809     -0.208601      5.298615
  C      -1.633425      2.538453      7.931891
  C      -1.679956      3.777712      7.044213
  N      -2.892662      3.689506      6.249233
  H      -0.765402     -0.165531      4.405851
  H      -1.357795     -1.247575      5.674521
  H      -0.377679      1.628657      5.882513
  H      -0.170893      0.296032      7.036509
  H      -1.678952      4.676119      7.684445
  H      -0.776856      3.848871      6.406689
  H      -2.370184      2.654089      8.736203
  H      -0.641196      2.376615      8.383317
  H      -4.702586     -0.140293      8.639792
  H      -4.172037      1.496144      9.066318
  H      -2.685001     -0.636732      7.432981
  H      -2.123696      0.170618      8.921733
  C      -0.814754     -1.192772     -2.621419
  C      -1.706302     -0.104739     -2.082883
  O      -1.965946      0.882378     -2.767075
  C      -2.301423     -0.210158     -0.699983
  C      -3.197455      0.805092     -0.344886
  C      -3.833309      0.847180      0.894591
  O      -4.679778      1.864094      1.161229
  C      -3.544840     -0.163811      1.863795
  C      -4.169608     -0.094242      3.175095
  O      -4.998733      0.816125      3.465771
  C      -3.657295     -0.849736      4.377907
  C      -2.641716     -1.190298      1.502257
  C      -2.032925     -1.233458      0.251441
  O      -1.169335     -2.243524     -0.072749
  C      -9.733845      9.087350      4.804662
  C      -9.604017      7.678409      4.304225
  O     -10.581010      7.133846      3.738563
  C      -8.362196      6.925298      4.505361
  C      -7.240731      7.484317      5.150912
  C      -6.086935      6.750086      5.386231
  O      -5.003171      7.295062      6.015392
  C      -6.019220      5.383928      4.975648
  C      -4.909241      4.508940      5.262958
  O      -4.988244      3.273941      4.907192
  C      -3.671136      4.885968      6.020610
  C      -7.130185      4.832888      4.303812
  C      -8.288013      5.565363      4.068197
  O      -9.324253      4.966187      3.457747
  C     -12.537536      5.453606      6.414291
  C     -11.220683      6.010119      6.903226
  O     -11.121249      7.210155      7.146016
  C     -10.033256      5.109203      7.110799
  C      -8.965600      5.685721      7.810581
  C      -7.786048      4.995798      8.074254
  O      -6.794216      5.629392      8.733479
  C      -7.650351      3.654715      7.606774
  C      -6.368136      2.971147      7.783257
  O      -5.434364      3.513207      8.413857
  C      -6.126257      1.609130      7.120579
  C      -8.720816      3.073183      6.906407
  C      -9.899014      3.768697      6.647358
  O     -10.836311      3.079201      5.936681
  H       0.075713     -1.317087     -1.988210
  H      -0.519729     -0.933009     -3.643978
  H      -1.335254     -2.162121     -2.608547
  H      -3.401766      1.585636     -1.079225
  H      -5.043446      1.675009      2.083057
  H      -4.520931     -1.089328      5.024161
  H      -3.112323     -1.778801      4.159232
  H      -2.420342     -1.984934      2.217913
  H      -1.132229     -2.879534      0.664437
  H      -9.786925      9.071353      5.905106
  H      -8.877974      9.712863      4.513289
  H     -10.661872      9.520594      4.416771
  H      -7.280208      8.519580      5.496190
  H      -5.224270      8.200488      6.302631
  H      -3.105995      5.670948      5.477378
  H      -3.982965      5.374704      6.965050
  H      -7.092670      3.792322      3.983703
  H     -10.045554      5.681708      3.416801
  H     -12.491372      5.303559      5.318659
  H     -12.803252      4.502292      6.899015
  H     -13.323082      6.195431      6.597645
  H      -9.070304      6.716302      8.151752
  H      -6.053985      4.954047      8.803955
  H      -6.557016      1.637283      6.109375
  H      -6.701071      0.845065      7.678729
  H      -8.646445      2.057156      6.518287
  H     -11.532807      3.677730      5.613325
  N      -2.414438      2.610120      3.638516
  H      -2.405709      1.872240      2.926304
  H      -1.440050      2.891129      3.779127
  H      -2.892770      3.413970      3.220478
96
Coordinates from ORCA-job orca E -6661.621004467373
  N      -2.698533      0.143659      5.097906
  Mo     -3.478343      1.914501      5.688055
  N      -4.692315      1.227381      7.071102
  C      -4.125029      0.711380      8.319335
  C      -2.676167      0.301594      8.075078
  N      -2.010528      1.340090      7.223246
  C      -0.839020      0.789979      6.477548
  C      -1.330696     -0.207878      5.416562
  C      -1.632316      2.545779      8.030267
  C      -1.665721      3.779547      7.132338
  N      -2.863334      3.670536      6.315054
  H      -0.653298     -0.168942      4.540944
  H      -1.275909     -1.243517      5.803724
  H      -0.329290      1.643659      6.009358
  H      -0.127206      0.319785      7.175717
  H      -1.688264      4.684946      7.762431
  H      -0.751050      3.853781      6.512187
  H      -2.390027      2.663686      8.814809
  H      -0.651111      2.391365      8.507436
  H      -4.691919     -0.165858      8.680253
  H      -4.190794      1.477524      9.111872
  H      -2.645666     -0.643810      7.523078
  H      -2.122409      0.174525      9.019347
  C      -1.167756     -1.052357     -2.742867
  C      -1.990233      0.040099     -2.109666
  O      -2.263462      1.057905     -2.743185
  C      -2.497030     -0.097417     -0.694870
  C      -3.339464      0.928577     -0.245836
  C      -3.889571      0.945682      1.032802
  O      -4.685052      1.979275      1.386454
  C      -3.568266     -0.107348      1.949472
  C      -4.100849     -0.070137      3.297493
  O      -4.888301      0.847804      3.689254
  C      -3.540483     -0.858799      4.448267
  C      -2.720442     -1.142978      1.492559
  C      -2.196143     -1.158459      0.204482
  O      -1.384224     -2.177808     -0.209367
  C      -9.677907      9.059170      4.666340
  C      -9.539328      7.644033      4.192490
  O     -10.501334      7.092788      3.612098
  C      -8.303265      6.889903      4.433659
  C      -7.191809      7.458154      5.085093
  C      -6.043917      6.725784      5.355197
  O      -4.968873      7.278227      5.990620
  C      -5.971792      5.350625      4.975967
  C      -4.866359      4.483014      5.293610
  O      -4.942871      3.239874      4.968947
  C      -3.633106      4.871791      6.051850
  C      -7.074290      4.786702      4.296994
  C      -8.224840      5.518608      4.027992
  O      -9.250688      4.906721      3.414962
  C     -12.502136      5.385168      6.234811
  C     -11.196653      5.949903      6.748087
  O     -11.099301      7.154937      6.964427
  C     -10.016779      5.054374      7.003930
  C      -8.965012      5.647846      7.712167
  C      -7.791768      4.966778      8.015396
  O      -6.817671      5.619863      8.683155
  C      -7.640984      3.615148      7.578085
  C      -6.359000      2.940780      7.784692
  O      -5.437823      3.494721      8.420341
  C      -6.100744      1.571986      7.139598
  C      -8.696111      3.015563      6.870417
  C      -9.871811      3.702425      6.574433
  O     -10.790929      2.994296      5.859803
  H      -0.239340     -1.217060     -2.177067
  H      -0.935999     -0.767211     -3.775292
  H      -1.712042     -2.008503     -2.724021
  H      -3.569021      1.739709     -0.938524
  H      -4.992695      1.770119      2.321151
  H      -4.384870     -1.143082      5.105331
  H      -2.978180     -1.766114      4.184708
  H      -2.475234     -1.969446      2.166059
  H      -1.313472     -2.836046      0.505466
  H      -9.756257      9.057539      5.765489
  H      -8.814191      9.678494      4.384005
  H     -10.595819      9.487383      4.249121
  H      -7.234465      8.501565      5.406256
  H      -5.190925      8.193089      6.248729
  H      -3.057637      5.637576      5.494117
  H      -3.942979      5.384420      6.981805
  H      -7.035373      3.740239      3.997828
  H      -9.971182      5.625161      3.347656
  H     -12.419929      5.203898      5.146667
  H     -12.788696      4.450643      6.740907
  H     -13.289841      6.134681      6.372663
  H      -9.077850      6.685807      8.027265
  H      -6.079838      4.942704      8.791928
  H      -6.522409      1.586307      6.125345
  H      -6.674541      0.810996      7.703162
  H      -8.611761      1.992012      6.503840
  H     -11.484731      3.585087      5.513745
  N      -2.337131      2.609714      3.720286
  H      -2.298083      1.872131      3.007494
  H      -1.370726      2.900022      3.897300
  H      -2.809205      3.410212      3.287919
96
Coordinates from ORCA-job orca E -6661.622991377780
  N      -2.593625      0.145883      5.176084
  Mo     -3.422494      1.898893      5.733151
  N      -4.657778      1.199035      7.093474
  C      -4.116609      0.690345      8.358384
  C      -2.656337      0.296165      8.154685
  N      -1.982482      1.339823      7.313023
  C      -0.784785      0.795262      6.598654
  C      -1.237291     -0.206425      5.530189
  C      -1.627269      2.551427      8.123255
  C      -1.644355      3.780529      7.215656
  N      -2.826297      3.650459      6.376676
  H      -0.537122     -0.166691      4.672683
  H      -1.190701     -1.240540      5.923493
  H      -0.273354      1.652744      6.138368
  H      -0.086345      0.334028      7.315223
  H      -1.690561      4.693452      7.833665
  H      -0.718510      3.856907      6.613017
  H      -2.407204      2.672109      8.885660
  H      -0.659188      2.402092      8.627682
  H      -4.681574     -0.192511      8.707733
  H      -4.211655      1.457209      9.146692
  H      -2.606014     -0.651642      7.609096
  H      -2.124051      0.178219      9.112296
  C      -1.552159     -0.886682     -2.831634
  C      -2.303147      0.201193     -2.106807
  O      -2.593203      1.246220     -2.688087
  C      -2.715000      0.027251     -0.665001
  C      -3.498335      1.056879     -0.121793
  C      -3.955318      1.044090      1.190967
  O      -4.693468      2.089250      1.631517
  C      -3.598895     -0.049961      2.050181
  C      -4.031454     -0.051856      3.428455
  O      -4.783418      0.855606      3.925122
  C      -3.418795     -0.866870      4.521631
  C      -2.811929     -1.086676      1.497752
  C      -2.379336     -1.069381      0.177827
  O      -1.624661     -2.091107     -0.326513
  C      -9.615143      9.026747      4.529088
  C      -9.465992      7.607301      4.081391
  O     -10.410606      7.047657      3.486528
  C      -8.235195      6.853205      4.362149
  C      -7.135399      7.430535      5.020030
  C      -5.993705      6.701007      5.324675
  O      -4.928741      7.259461      5.968364
  C      -5.916170      5.318003      4.974979
  C      -4.815581      4.459048      5.322967
  O      -4.888261      3.209083      5.027254
  C      -3.586997      4.857874      6.082082
  C      -7.009397      4.740636      4.287116
  C      -8.152218      5.471395      3.986374
  O      -9.167070      4.846722      3.371601
  C     -12.462107      5.301419      6.035513
  C     -11.169873      5.876933      6.574142
  O     -11.073681      7.086893      6.759154
  C      -9.998363      4.990407      6.882173
  C      -8.965562      5.604198      7.598662
  C      -7.799295      4.935819      7.944451
  O      -6.846869      5.612564      8.620833
  C      -7.629820      3.573390      7.540171
  C      -6.347827      2.911278      7.777143
  O      -5.440649      3.477644      8.417648
  C      -6.071139      1.536790      7.149396
  C      -8.667100      2.952322      6.825479
  C      -9.840460      3.627126      6.489961
  O     -10.737508      2.897604      5.770420
  H      -0.589083     -1.084280     -2.339463
  H      -1.388196     -0.573402     -3.869315
  H      -2.113635     -1.832510     -2.803172
  H      -3.754321      1.897194     -0.768963
  H      -4.938541      1.857493      2.575968
  H      -4.240470     -1.192492      5.192645
  H      -2.843193     -1.752229      4.213307
  H      -2.541761     -1.944468      2.125079
  H      -1.517343     -2.770776      0.363177
  H      -9.719834      9.036934      5.626194
  H      -8.744479      9.641306      4.257134
  H     -10.522482      9.448382      4.082285
  H      -7.182197      8.481170      5.318208
  H      -5.152577      8.182488      6.198756
  H      -3.001978      5.604659      5.511272
  H      -3.891439      5.390387      6.999235
  H      -6.969169      3.689221      4.007718
  H      -9.887995      5.567940      3.282418
  H     -12.340385      5.084304      4.958724
  H     -12.772434      4.387438      6.565583
  H     -13.250747      6.057772      6.121931
  H      -9.088639      6.649095      7.885136
  H      -6.112564      4.933453      8.773885
  H      -6.483489      1.537019      6.132741
  H      -6.642723      0.777993      7.718677
  H      -8.570651      1.921665      6.481756
  H     -11.426735      3.480004      5.397857
  N      -2.253389      2.611410      3.795505
  H      -2.183989      1.875001      3.082172
  H      -1.296227      2.908741      4.011926
  H      -2.715629      3.410276      3.348559
96
Coordinates from ORCA-job orca E -6661.614206020612
  N      -2.471599      0.062087      5.323457
  Mo     -3.366077      1.804523      5.785738
  N      -4.616287      1.124636      7.145115
  C      -4.092568      0.676543      8.429956
  C      -2.625808      0.317641      8.274801
  N      -1.954201      1.342953      7.424096
  C      -0.722446      0.814273      6.774188
  C      -1.115627     -0.243617      5.727926
  C      -1.652304      2.579075      8.203328
  C      -1.672875      3.763549      7.261466
  N      -2.823550      3.593784      6.395732
  H      -0.392414     -0.221554      4.893153
  H      -1.058776     -1.259120      6.159932
  H      -0.218936      1.668863      6.304026
  H      -0.038368      0.403170      7.535815
  H      -1.752078      4.688590      7.854350
  H      -0.732305      3.838628      6.681945
  H      -2.452648      2.708324      8.942344
  H      -0.694949      2.466877      8.736944
  H      -4.648252     -0.207037      8.793713
  H      -4.223679      1.468734      9.190531
  H      -2.527021     -0.645641      7.759919
  H      -2.118464      0.249128      9.249313
  C      -2.085101     -0.414316     -2.852055
  C      -2.685311      0.634164     -1.953102
  O      -2.950935      1.751908     -2.388348
  C      -2.975882      0.336564     -0.512493
  C      -3.630501      1.355036      0.193066
  C      -3.968351      1.232451      1.535786
  O      -4.593548      2.252868      2.174517
  C      -3.617225      0.045646      2.243511
  C      -3.941210     -0.012200      3.629070
  O      -4.572942      0.981129      4.177312
  C      -3.339485     -0.919885      4.686956
  C      -2.958213     -0.993141      1.533437
  C      -2.645982     -0.865377      0.182064
  O      -2.014656     -1.880695     -0.486773
  C      -9.545072      8.857205      4.179868
  C      -9.388442      7.411171      3.779703
  O     -10.331360      6.825941      3.169719
  C      -8.174086      6.677773      4.124102
  C      -7.090864      7.282205      4.807318
  C      -5.963822      6.565916      5.170181
  O      -4.916136      7.153380      5.834322
  C      -5.880420      5.175459      4.860862
  C      -4.788818      4.336328      5.268099
  O      -4.843642      3.066145      4.997128
  C      -3.587694      4.764800      6.052284
  C      -6.947622      4.581141      4.157635
  C      -8.084365      5.294011      3.791047
  O      -9.092799      4.663678      3.148304
  C     -12.349464      5.322450      5.943146
  C     -11.060018      5.886617      6.484744
  O     -10.960786      7.098542      6.670051
  C      -9.900243      4.976821      6.798554
  C      -8.847076      5.561154      7.524478
  C      -7.695119      4.851509      7.872164
  O      -6.705432      5.469124      8.553015
  C      -7.576855      3.500562      7.466334
  C      -6.307653      2.824107      7.730163
  O      -5.408630      3.408848      8.391025
  C      -6.021780      1.437960      7.141367
  C      -8.629544      2.912622      6.743533
  C      -9.777733      3.619617      6.403558
  O     -10.700979      2.925186      5.675397
  H      -1.097429     -0.729789     -2.482881
  H      -1.995375      0.001414     -3.860326
  H      -2.707768     -1.320398     -2.866672
  H      -3.880670      2.270650     -0.345539
  H      -4.774714      1.932500      3.113610
  H      -4.155790     -1.193926      5.378887
  H      -2.828820     -1.834643      4.367298
  H      -2.702764     -1.914938      2.046107
  H      -1.894661     -2.636495      0.117771
  H      -9.679539      8.920326      5.270977
  H      -8.666985      9.461501      3.914664
  H     -10.436470      9.267300      3.695702
  H      -7.143971      8.338262      5.074032
  H      -5.138517      8.077705      6.033099
  H      -2.983796      5.503556      5.480113
  H      -3.930834      5.319687      6.953270
  H      -6.892801      3.521112      3.911239
  H      -9.792717      5.378516      3.002073
  H     -12.238339      5.098967      4.862645
  H     -12.665443      4.410628      6.469530
  H     -13.129009      6.087237      6.027337
  H      -8.940236      6.608006      7.815342
  H      -6.007534      4.776980      8.688579
  H      -6.407411      1.401867      6.108723
  H      -6.600483      0.691937      7.716287
  H      -8.560162      1.881534      6.400285
  H     -11.367774      3.520218      5.300807
  N      -2.157817      2.480315      3.851012
  H      -2.054922      1.724320      3.172201
  H      -1.217349      2.806740      4.071233
  H      -2.624616      3.249055      3.362897
96
Coordinates from ORCA-job orca E -6661.620926741671
  N      -2.447321      0.097781      5.317185
  Mo     -3.365346      1.826872      5.786357
  N      -4.619238      1.125367      7.131726
  C      -4.105075      0.664276      8.417988
  C      -2.634525      0.313158      8.272796
  N      -1.961896      1.351455      7.437310
  C      -0.720585      0.833701      6.795091
  C      -1.099598     -0.215939      5.739571
  C      -1.669638      2.580570      8.232736
  C      -1.681889      3.775770      7.302082
  N      -2.826075      3.608613      6.425343
  H      -0.364044     -0.190586      4.915121
  H      -1.052132     -1.233926      6.167531
  H      -0.218420      1.694226      6.333648
  H      -0.041588      0.418945      7.558743
  H      -1.771603      4.696511      7.900342
  H      -0.736634      3.858500      6.731261
  H      -2.479840      2.700955      8.962722
  H      -0.718542      2.463258      8.776135
  H      -4.659483     -0.225615      8.767378
  H      -4.246125      1.447865      9.185120
  H      -2.530928     -0.644583      7.749111
  H      -2.134700      0.236131      9.250536
  C      -2.117720     -0.541151     -2.903935
  C      -2.701573      0.531645     -2.022188
  O      -2.967215      1.640137     -2.482339
  C      -2.976334      0.269601     -0.571130
  C      -3.616523      1.307492      0.121602
  C      -3.936817      1.218989      1.470150
  O      -4.544786      2.263126      2.089222
  C      -3.583508      0.043757      2.202149
  C      -3.885233      0.009238      3.591843
  O      -4.523001      1.000257      4.145825
  C      -3.289834     -0.890073      4.653109
  C      -2.940668     -1.012204      1.504138
  C      -2.644294     -0.916898      0.147690
  O      -2.026564     -1.949657     -0.506309
  C      -9.528444      8.918202      4.235904
  C      -9.369599      7.480670      3.814636
  O     -10.304213      6.905108      3.189238
  C      -8.156755      6.737734      4.160086
  C      -7.076672      7.331703      4.852414
  C      -5.952214      6.608454      5.213883
  O      -4.902975      7.185047      5.881943
  C      -5.873579      5.219860      4.896928
  C      -4.785216      4.373105      5.301377
  O      -4.844967      3.106874      5.030647
  C      -3.580977      4.790951      6.085734
  C      -6.939330      4.632938      4.182750
  C      -8.069319      5.355555      3.814310
  O      -9.070600      4.733841      3.155516
  C     -12.380991      5.268639      5.929755
  C     -11.093583      5.843626      6.467790
  O     -10.997936      7.057120      6.641911
  C      -9.930045      4.943273      6.790011
  C      -8.881070      5.540294      7.509431
  C      -7.725426      4.842015      7.862367
  O      -6.744495      5.475693      8.541234
  C      -7.594725      3.487203      7.464127
  C      -6.320913      2.819302      7.725568
  O      -5.426162      3.405222      8.387167
  C      -6.028062      1.435202      7.132858
  C      -8.644644      2.885821      6.748956
  C      -9.800390      3.581781      6.408255
  O     -10.722329      2.872235      5.693901
  H      -1.125049     -0.848008     -2.541370
  H      -2.041622     -0.150937     -3.923824
  H      -2.742908     -1.445541     -2.887283
  H      -3.868292      2.212458     -0.434076
  H      -4.714601      1.967913      3.037478
  H      -4.113919     -1.189086      5.327524
  H      -2.756153     -1.792011      4.331884
  H      -2.681799     -1.925407      2.034626
  H      -1.901136     -2.689905      0.116033
  H      -9.673214      8.957081      5.327246
  H      -8.647500      9.525624      3.987601
  H     -10.415826      9.336690      3.750902
  H      -7.127958      8.386781      5.125396
  H      -5.120578      8.111500      6.080905
  H      -2.973541      5.525541      5.513661
  H      -3.916417      5.343948      6.988609
  H      -6.887348      3.575525      3.925887
  H      -9.764207      5.456832      3.003795
  H     -12.262903      5.032052      4.853590
  H     -12.696890      4.364548      6.470110
  H     -13.163751      6.031635      6.001790
  H      -8.981072      6.588689      7.792093
  H      -6.039488      4.786230      8.682807
  H      -6.413356      1.402405      6.100969
  H      -6.603041      0.685066      7.706711
  H      -8.570120      1.851963      6.414211
  H     -11.400638      3.460327      5.326052
  N      -2.151191      2.534394      3.876714
  H      -2.031617      1.786542      3.190062
  H      -1.216195      2.865441      4.116598
  H      -2.614489      3.305655      3.388081
96
Coordinates from ORCA-job orca E -6661.625493468439
  N      -2.439016      0.087350      5.332311
  Mo     -3.366310      1.814366      5.798408
  N      -4.612279      1.117214      7.153600
  C      -4.093943      0.657864      8.439645
  C      -2.623036      0.307967      8.289634
  N      -1.955629      1.347027      7.450343
  C      -0.714119      0.830775      6.808329
  C      -1.093553     -0.225144      5.761394
  C      -1.666343      2.579130      8.243202
  C      -1.678004      3.771512      7.307387
  N      -2.822014      3.599205      6.430105
  H      -0.356014     -0.207407      4.937995
  H      -1.049210     -1.240368      6.196773
  H      -0.216981      1.690340      6.339681
  H      -0.031728      0.422423      7.572051
  H      -1.769518      4.695614      7.900355
  H      -0.732390      3.852355      6.737023
  H      -2.478706      2.700080      8.970571
  H      -0.716280      2.464140      8.788715
  H      -4.646074     -0.232128      8.792045
  H      -4.233277      1.442542      9.205652
  H      -2.521053     -0.650048      7.766725
  H      -2.119425      0.232559      9.265605
  C      -2.140402     -0.458052     -2.898608
  C      -2.788774      0.573705     -2.012559
  O      -3.125270      1.663833     -2.471364
  C      -3.041125      0.293735     -0.560276
  C      -3.743565      1.288567      0.136281
  C      -4.054300      1.180117      1.484885
  O      -4.730539      2.184267      2.099656
  C      -3.623923      0.027398      2.216967
  C      -3.906293     -0.032984      3.609096
  O      -4.599570      0.911357      4.182597
  C      -3.256399     -0.913494      4.651011
  C      -2.918483     -0.983776      1.513780
  C      -2.633264     -0.869355      0.157567
  O      -1.953237     -1.860242     -0.498461
  C      -9.508643      8.922228      4.196207
  C      -9.358239      7.478549      3.799605
  O     -10.293696      6.898212      3.186007
  C      -8.147641      6.733018      4.154705
  C      -7.061840      7.331752      4.830157
  C      -5.938293      6.608168      5.196375
  O      -4.884022      7.188432      5.850303
  C      -5.867792      5.214838      4.898983
  C      -4.781237      4.366296      5.308365
  O      -4.850521      3.100348      5.054912
  C      -3.569559      4.784822      6.080092
  C      -6.942449      4.620749      4.203950
  C      -8.071325      5.343793      3.833870
  O      -9.082298      4.713899      3.201066
  C     -12.342251      5.282480      5.860523
  C     -11.060141      5.848229      6.421969
  O     -10.964282      7.058644      6.611699
  C      -9.905141      4.943483      6.760194
  C      -8.870379      5.538402      7.498941
  C      -7.721494      4.841109      7.870677
  O      -6.754520      5.480444      8.563260
  C      -7.582908      3.484073      7.473957
  C      -6.316644      2.809362      7.754622
  O      -5.427929      3.386294      8.428538
  C      -6.022598      1.425902      7.161756
  C      -8.618605      2.885218      6.736948
  C      -9.767336      3.582551      6.375023
  O     -10.671500      2.873998      5.638179
  H      -1.127982     -0.697947     -2.541718
  H      -2.095624     -0.063071     -3.918706
  H      -2.704282     -1.401487     -2.879538
  H      -4.054910      2.175185     -0.418296
  H      -4.892215      1.874810      3.044392
  H      -4.057292     -1.268591      5.327577
  H      -2.684869     -1.782463      4.303483
  H      -2.597598     -1.879003      2.043459
  H      -1.778650     -2.589675      0.124549
  H      -9.649425      8.977667      5.286901
  H      -8.625627      9.520494      3.934222
  H     -10.395969      9.336574      3.707472
  H      -7.106683      8.391402      5.086073
  H      -5.096822      8.119607      6.035208
  H      -2.962298      5.508001      5.494687
  H      -3.894158      5.350029      6.977805
  H      -6.899255      3.558843      3.965935
  H      -9.776564      5.437587      3.047219
  H     -12.206447      5.050036      4.786301
  H     -12.672776      4.379108      6.393428
  H     -13.122140      6.049242      5.922673
  H      -8.975180      6.586356      7.780605
  H      -6.046226      4.791707      8.713882
  H      -6.411634      1.392092      6.132055
  H      -6.594267      0.675565      7.739018
  H      -8.537653      1.852544      6.399975
  H     -11.344464      3.463455      5.260666
  N      -2.162129      2.520267      3.884924
  H      -2.038417      1.769079      3.201431
  H      -1.228180      2.857320      4.123528
  H      -2.628678      3.286505      3.390917
96
Coordinates from ORCA-job orca E -6661.628821923153
  N      -2.400147      0.096921      5.360154
  Mo     -3.360012      1.807735      5.821090
  N      -4.602157      1.099705      7.176423
  C      -4.088097      0.641034      8.465973
  C      -2.613889      0.301016      8.323626
  N      -1.950493      1.346502      7.487586
  C      -0.700398      0.836126      6.855767
  C      -1.065753     -0.222263      5.812104
  C      -1.672675      2.580833      8.283029
  C      -1.680195      3.773942      7.345865
  N      -2.818540      3.591957      6.461268
  H      -0.315438     -0.211543      4.999553
  H      -1.033893     -1.236137      6.252933
  H      -0.207548      1.697545      6.385466
  H      -0.020389      0.434131      7.624360
  H      -1.783612      4.700348      7.933594
  H      -0.731311      3.858870      6.781775
  H      -2.494495      2.697846      9.000420
  H      -0.728570      2.467932      8.838873
  H      -4.635619     -0.253092      8.814456
  H      -4.236634      1.423988      9.231495
  H      -2.506659     -0.655662      7.800276
  H      -2.113578      0.227016      9.301441
  C      -2.288920     -0.428494     -2.934116
  C      -2.912331      0.601520     -2.027596
  O      -3.264442      1.691048     -2.478292
  C      -3.121646      0.321838     -0.567840
  C      -3.803772      1.316536      0.151329
  C      -4.074659      1.209657      1.506938
  O      -4.729967      2.220544      2.135771
  C      -3.623670      0.052843      2.228802
  C      -3.855834     -0.018692      3.625915
  O      -4.545352      0.909946      4.245096
  C      -3.183750     -0.905225      4.638851
  C      -2.938573     -0.955065      1.501653
  C      -2.692403     -0.839754      0.139799
  O      -2.030386     -1.828875     -0.535964
  C      -9.477840      8.933597      4.150286
  C      -9.332717      7.486911      3.774415
  O     -10.261673      6.904732      3.160609
  C      -8.126825      6.735877      4.148454
  C      -7.040621      7.337796      4.814359
  C      -5.921115      6.612958      5.193913
  O      -4.865538      7.194073      5.840899
  C      -5.857921      5.214964      4.918019
  C      -4.774700      4.365481      5.337896
  O      -4.852494      3.099533      5.106326
  C      -3.555836      4.783794      6.097116
  C      -6.936572      4.613816      4.233103
  C      -8.060212      5.339227      3.852803
  O      -9.074467      4.701827      3.237480
  C     -12.307534      5.250611      5.750891
  C     -11.035794      5.814727      6.339558
  O     -10.938743      7.024806      6.525489
  C      -9.890117      4.911436      6.708127
  C      -8.871247      5.515205      7.458120
  C      -7.729036      4.825437      7.857003
  O      -6.778848      5.480975      8.557002
  C      -7.578561      3.461793      7.476230
  C      -6.316786      2.788277      7.777139
  O      -5.438327      3.362168      8.462267
  C      -6.015547      1.403281      7.191184
  C      -8.599448      2.853773      6.727087
  C      -9.743451      3.545691      6.338289
  O     -10.628805      2.826956      5.589717
  H      -1.263365     -0.659205     -2.611930
  H      -2.281467     -0.034924     -3.956100
  H      -2.845337     -1.375367     -2.894558
  H      -4.130916      2.203116     -0.393742
  H      -4.870461      1.910730      3.082615
  H      -3.974153     -1.315395      5.299554
  H      -2.580045     -1.740612      4.262256
  H      -2.598768     -1.851461      2.022271
  H      -1.834956     -2.554806      0.084749
  H      -9.624947      8.998140      5.239419
  H      -8.590053      9.523164      3.885246
  H     -10.360419      9.345999      3.650959
  H      -7.080230      8.402317      5.051587
  H      -5.072666      8.131368      6.006278
  H      -2.947049      5.491157      5.496377
  H      -3.865555      5.363190      6.988147
  H      -6.901149      3.548364      4.012532
  H      -9.767272      5.429275      3.075106
  H     -12.141775      5.003724      4.685328
  H     -12.660204      4.358616      6.289364
  H     -13.084017      6.022778      5.782069
  H      -8.982338      6.565961      7.725495
  H      -6.068673      4.791791      8.729444
  H      -6.407326      1.362255      6.164154
  H      -6.580813      0.653170      7.775841
  H      -8.510486      1.818569      6.399528
  H     -11.299031      3.413235      5.199039
  N      -2.160449      2.535083      3.917083
  H      -2.012764      1.784480      3.236132
  H      -1.235884      2.889993      4.170335
  H      -2.632587      3.291981      3.412898
96
Coordinates from ORCA-job orca E -6661.631331750224
  N      -2.378522      0.117518      5.366025
  Mo     -3.361360      1.816041      5.832111
  N      -4.600094      1.094996      7.184190
  C      -4.088081      0.629858      8.472903
  C      -2.611847      0.298170      8.332264
  N      -1.952410      1.353865      7.505969
  C      -0.695539      0.855803      6.879702
  C      -1.050120     -0.202265      5.834323
  C      -1.687265      2.584011      8.312335
  C      -1.692924      3.782323      7.382483
  N      -2.825004      3.599580      6.489209
  H      -0.290747     -0.193401      5.029742
  H      -1.024532     -1.216226      6.276090
  H      -0.207349      1.721414      6.411990
  H      -0.016520      0.456642      7.650564
  H      -1.805991      4.705440      7.973843
  H      -0.740584      3.874729      6.825258
  H      -2.516030      2.691956      9.023212
  H      -0.747113      2.471403      8.874922
  H      -4.632174     -0.269599      8.812897
  H      -4.242998      1.406702      9.243169
  H      -2.499573     -0.654033      7.802040
  H      -2.113767      0.219322      9.310979
  C      -2.340425     -0.486591     -2.971114
  C      -2.956982      0.552108     -2.069409
  O      -3.319519      1.634619     -2.530167
  C      -3.146379      0.289013     -0.604319
  C      -3.823107      1.288809      0.114450
  C      -4.074433      1.196303      1.474173
  O      -4.718941      2.215847      2.101020
  C      -3.609660      0.047478      2.203417
  C      -3.818845     -0.014109      3.602398
  O      -4.520476      0.908599      4.225558
  C      -3.130108     -0.888116      4.611777
  C      -2.929340     -0.964242      1.476325
  C      -2.702301     -0.862258      0.110680
  O      -2.044716     -1.855113     -0.563896
  C      -9.455685      8.972638      4.161157
  C      -9.309246      7.530839      3.770751
  O     -10.229802      6.958559      3.138481
  C      -8.109354      6.771656      4.154996
  C      -7.031242      7.365467      4.839251
  C      -5.917270      6.634965      5.226414
  O      -4.866303      7.208712      5.886205
  C      -5.855910      5.238707      4.942750
  C      -4.777130      4.383060      5.366129
  O      -4.858102      3.119817      5.134623
  C      -3.558147      4.795152      6.127675
  C      -6.927204      4.644577      4.240309
  C      -8.042232      5.377172      3.848196
  O      -9.045305      4.748093      3.208354
  C     -12.314749      5.220749      5.730878
  C     -11.044445      5.788995      6.319405
  O     -10.946532      7.000323      6.496105
  C      -9.898598      4.888571      6.695342
  C      -8.881326      5.499335      7.440833
  C      -7.739713      4.813817      7.847494
  O      -6.794440      5.475338      8.548065
  C      -7.585773      3.447382      7.475352
  C      -6.323363      2.777709      7.781589
  O      -5.448107      3.356468      8.465100
  C      -6.015815      1.392402      7.199128
  C      -8.605777      2.831656      6.731631
  C      -9.751767      3.518588      6.338862
  O     -10.638762      2.789622      5.602222
  H      -1.308345     -0.705329     -2.661362
  H      -2.350858     -0.106799     -3.998450
  H      -2.889695     -1.436650     -2.910552
  H      -4.160075      2.168686     -0.435478
  H      -4.842463      1.917608      3.053538
  H      -3.910821     -1.341825      5.256296
  H      -2.493938     -1.694325      4.223957
  H      -2.577194     -1.853729      2.002284
  H      -1.836891     -2.572522      0.062569
  H      -9.615714      9.021829      5.249559
  H      -8.563419      9.563012      3.913284
  H     -10.331845      9.392941      3.656759
  H      -7.071109      8.428821      5.082664
  H      -5.070913      8.146948      6.052017
  H      -2.948203      5.501991      5.527955
  H      -3.866303      5.372516      7.020023
  H      -6.890853      3.581317      4.009747
  H      -9.728379      5.482072      3.031440
  H     -12.143940      4.962045      4.669215
  H     -12.671693      4.335969      6.278825
  H     -13.090272      5.994434      5.750219
  H      -8.994012      6.551905      7.700555
  H      -6.083530      4.786391      8.727472
  H      -6.407082      1.348196      6.172357
  H      -6.577791      0.640791      7.785555
  H      -8.516579      1.793207      6.413818
  H     -11.316073      3.369749      5.213602
  N      -2.164597      2.567759      3.939058
  H      -2.003883      1.821346      3.255721
  H      -1.245308      2.932869      4.198791
  H      -2.642094      3.320794      3.433288
96
Coordinates from ORCA-job orca E -6661.634062476398
  N      -2.339586      0.152764      5.372960
  Mo     -3.358807      1.826838      5.855007
  N      -4.589795      1.084843      7.204938
  C      -4.078160      0.608002      8.489230
  C      -2.599476      0.291061      8.346979
  N      -1.948326      1.364074      7.536339
  C      -0.681813      0.887170      6.915274
  C      -1.019897     -0.166840      5.864115
  C      -1.703648      2.587230      8.359241
  C      -1.708693      3.792868      7.439978
  N      -2.831453      3.607781      6.535113
  H      -0.248833     -0.157850      5.070377
  H      -1.001401     -1.182715      6.303033
  H      -0.201718      1.760913      6.454342
  H      -0.002850      0.491790      7.688126
  H      -1.835517      4.711065      8.036395
  H      -0.752126      3.897370      6.892315
  H      -2.542110      2.680014      9.060700
  H      -0.769276      2.475945      8.931578
  H      -4.615201     -0.300897      8.815193
  H      -4.242930      1.372933      9.269166
  H      -2.478079     -0.652753      7.804257
  H      -2.102107      0.203371      9.325506
  C      -2.445485     -0.551951     -3.011418
  C      -3.064894      0.490754     -2.116085
  O      -3.460393      1.556217     -2.590704
  C      -3.215928      0.252894     -0.642732
  C      -3.897817      1.251705      0.073552
  C      -4.116870      1.181500      1.439460
  O      -4.770152      2.202296      2.054741
  C      -3.609605      0.055924      2.182374
  C      -3.771187      0.005860      3.586293
  O      -4.475131      0.920167      4.230726
  C      -3.044115     -0.854898      4.575191
  C      -2.925090     -0.954657      1.455324
  C      -2.732036     -0.874266      0.084174
  O      -2.069106     -1.865811     -0.586897
  C      -9.431326      9.004918      4.162610
  C      -9.282395      7.565653      3.767200
  O     -10.192791      6.999761      3.117886
  C      -8.091304      6.800055      4.168404
  C      -7.022195      7.388275      4.869723
  C      -5.915712      6.652890      5.269673
  O      -4.873196      7.220694      5.946455
  C      -5.854582      5.257398      4.981306
  C      -4.781622      4.398055      5.412905
  O      -4.865467      3.136102      5.182884
  C      -3.563221      4.805318      6.176082
  C      -6.918873      4.668028      4.264218
  C      -8.025701      5.405988      3.859510
  O      -9.022879      4.782238      3.207111
  C     -12.273524      5.203807      5.630969
  C     -11.021460      5.767132      6.261867
  O     -10.930893      6.976030      6.456491
  C      -9.883810      4.864509      6.657849
  C      -8.886369      5.471075      7.431628
  C      -7.752862      4.785358      7.858844
  O      -6.826186      5.445395      8.584415
  C      -7.586339      3.421448      7.478559
  C      -6.329875      2.750012      7.805417
  O      -5.473042      3.318570      8.518366
  C      -6.008425      1.370628      7.217396
  C      -8.588056      2.809402      6.707744
  C      -9.726394      3.497149      6.294479
  O     -10.593329      2.771127      5.531855
  H      -1.400770     -0.737878     -2.723769
  H      -2.491102     -0.194372     -4.045830
  H      -2.968257     -1.513993     -2.917103
  H      -4.266034      2.112886     -0.485562
  H      -4.877600      1.921177      3.012824
  H      -3.797090     -1.378908      5.200655
  H      -2.363148     -1.609698      4.159150
  H      -2.540430     -1.826149      1.989890
  H      -1.831651     -2.565448      0.048873
  H      -9.601311      9.048993      5.249704
  H      -8.535738      9.595036      3.926361
  H     -10.301780      9.428879      3.651368
  H      -7.062406      8.451029      5.115773
  H      -5.077212      8.159541      6.111630
  H      -2.953592      5.512548      5.576878
  H      -3.868140      5.380762      7.070103
  H      -6.883205      3.605569      4.030744
  H      -9.698954      5.521150      3.019603
  H     -12.069317      4.948310      4.574974
  H     -12.649166      4.317842      6.164578
  H     -13.048199      5.978571      5.628806
  H      -9.007273      6.521379      7.696268
  H      -6.114439      4.756845      8.771467
  H      -6.395817      1.326927      6.189638
  H      -6.565796      0.611324      7.798906
  H      -8.489461      1.773811      6.383513
  H     -11.265726      3.351676      5.134479
  N      -2.175534      2.619038      3.966387
  H      -1.997310      1.878538      3.280277
  H      -1.265086      3.002985      4.231032
  H      -2.668761      3.362885      3.461514
96
Coordinates from ORCA-job orca E -6661.635524799978
  N      -2.290497      0.178268      5.391207
  Mo     -3.343613      1.831175      5.876492
  N      -4.575311      1.071136      7.217155
  C      -4.070606      0.584730      8.500892
  C      -2.588491      0.281075      8.366244
  N      -1.941238      1.369231      7.572461
  C      -0.662270      0.912185      6.962724
  C      -0.979238     -0.139390      5.905116
  C      -1.719791      2.586388      8.410754
  C      -1.720850      3.798784      7.500896
  N      -2.830260      3.610229      6.579578
  H      -0.195538     -0.128632      5.123534
  H      -0.966344     -1.156549      6.342409
  H      -0.188613      1.793576      6.509476
  H       0.013611      0.521053      7.740430
  H      -1.864102      4.712288      8.101027
  H      -0.757819      3.914964      6.967040
  H      -2.570241      2.665746      9.099292
  H      -0.793410      2.477225      8.996493
  H      -4.602760     -0.332110      8.812485
  H      -4.248178      1.339577      9.287727
  H      -2.456341     -0.655624      7.813965
  H      -2.097348      0.186177      9.347429
  C      -2.607252     -0.552322     -3.034474
  C      -3.223885      0.482450     -2.127551
  O      -3.664841      1.532070     -2.598855
  C      -3.318413      0.253937     -0.648629
  C      -4.004112      1.238652      0.084735
  C      -4.174898      1.173547      1.457164
  O      -4.834104      2.183242      2.085104
  C      -3.611566      0.067515      2.191842
  C      -3.723417      0.015950      3.598672
  O      -4.445207      0.903022      4.269209
  C      -2.955226     -0.832382      4.562803
  C      -2.922807     -0.928131      1.446697
  C      -2.778132     -0.852589      0.069850
  O      -2.109820     -1.829419     -0.617348
  C      -9.389006      9.026913      4.130938
  C      -9.232911      7.592149      3.724408
  O     -10.127554      7.034867      3.048610
  C      -8.051695      6.820090      4.146310
  C      -6.997989      7.401705      4.874606
  C      -5.900745      6.661825      5.292881
  O      -4.870751      7.223643      5.992406
  C      -5.836752      5.267736      4.998583
  C      -4.771983      4.404983      5.445423
  O      -4.855286      3.144394      5.216567
  C      -3.560265      4.809381      6.219279
  C      -6.886198      4.684130      4.255144
  C      -7.981105      5.427841      3.828606
  O      -8.960901      4.810963      3.145374
  C     -12.246727      5.166947      5.543892
  C     -11.004743      5.731816      6.193696
  O     -10.916859      6.941221      6.386665
  C      -9.873762      4.830220      6.611244
  C      -8.888098      5.440685      7.396398
  C      -7.760798      4.757850      7.843355
  O      -6.848965      5.421580      8.584047
  C      -7.585299      3.392688      7.467931
  C      -6.331454      2.723750      7.810835
  O      -5.483629      3.294800      8.531364
  C      -5.996934      1.347413      7.222421
  C      -8.577021      2.775722      6.688264
  C      -9.711914      3.459877      6.258825
  O     -10.570172      2.726527      5.493578
  H      -1.547463     -0.703876     -2.783583
  H      -2.700959     -0.207858     -4.070242
  H      -3.097406     -1.528330     -2.911123
  H      -4.415004      2.084917     -0.467507
  H      -4.902679      1.909593      3.047174
  H      -3.676957     -1.415304      5.174299
  H      -2.239733     -1.539176      4.119742
  H      -2.495530     -1.784883      1.973946
  H      -1.830001     -2.516358      0.014941
  H      -9.578348      9.059313      5.215585
  H      -8.488913      9.618950      3.916645
  H     -10.249950      9.456325      3.608018
  H      -7.041811      8.463327      5.125834
  H      -5.075460      8.162865      6.156773
  H      -2.948288      5.519245      5.625620
  H      -3.870268      5.381510      7.113305
  H      -6.846788      3.623449      4.014273
  H      -9.626290      5.555082      2.937547
  H     -12.023178      4.902088      4.494340
  H     -12.634965      4.286690      6.078431
  H     -13.019250      5.943658      5.521108
  H      -9.013963      6.491868      7.655555
  H      -6.139310      4.733368      8.785940
  H      -6.378250      1.302019      6.192796
  H      -6.552028      0.583417      7.800363
  H      -8.474051      1.738281      6.370775
  H     -11.243657      3.301981      5.090061
  N      -2.161130      2.656934      4.000632
  H      -1.964514      1.921847      3.313188
  H      -1.259744      3.055653      4.275279
  H      -2.663406      3.393626      3.493722
96
Coordinates from ORCA-job orca E -6661.637089591821
  N      -2.236456      0.226938      5.396997
  Mo     -3.332124      1.847260      5.904538
  N      -4.560985      1.055288      7.231188
  C      -4.060929      0.551017      8.509035
  C      -2.575229      0.267422      8.377746
  N      -1.937066      1.380010      7.610706
  C      -0.644088      0.954778      7.009433
  C      -0.934124     -0.086429      5.936262
  C      -1.747351      2.584818      8.473957
  C      -1.748697      3.810630      7.583068
  N      -2.841582      3.622589      6.641862
  H      -0.136326     -0.065244      5.169206
  H      -0.923491     -1.108607      6.363039
  H      -0.180893      1.849669      6.572162
  H       0.030042      0.565370      7.789619
  H      -1.912175      4.713639      8.194002
  H      -0.778925      3.946425      7.066366
  H      -2.610772      2.640352      9.148277
  H      -0.829649      2.477462      9.073663
  H      -4.584777     -0.377785      8.798825
  H      -4.253509      1.288420      9.308724
  H      -2.427514     -0.656075      7.807751
  H      -2.088892      0.158886      9.360101
  C      -2.776325     -0.633095     -3.077472
  C      -3.375160      0.410421     -2.168380
  O      -3.853311      1.441627     -2.644749
  C      -3.408286      0.213214     -0.682558
  C      -4.086356      1.200029      0.055383
  C      -4.205662      1.162150      1.434010
  O      -4.860240      2.174505      2.061648
  C      -3.594505      0.082938      2.171963
  C      -3.658227      0.047789      3.581482
  O      -4.390332      0.919898      4.265238
  C      -2.849509     -0.781633      4.526497
  C      -2.911203     -0.913963      1.421377
  C      -2.818632     -0.865740      0.039361
  O      -2.156268     -1.844558     -0.650844
  C      -9.363744      9.052107      4.116066
  C      -9.203061      7.618717      3.707267
  O     -10.082542      7.069022      3.007121
  C      -8.033269      6.841478      4.151410
  C      -6.994573      7.418992      4.903776
  C      -5.906253      6.676337      5.340384
  O      -4.891787      7.234343      6.064585
  C      -5.835720      5.283909      5.038396
  C      -4.777589      4.419390      5.498406
  O      -4.855292      3.160673      5.260691
  C      -3.576050      4.820608      6.288182
  C      -6.871488      4.704076      4.273712
  C      -7.958243      5.450000      3.830413
  O      -8.926271      4.835766      3.129167
  C     -12.185019      5.163796      5.427982
  C     -10.966286      5.715131      6.131093
  O     -10.886007      6.920208      6.351439
  C      -9.847921      4.806079      6.567311
  C      -8.886925      5.404505      7.390717
  C      -7.771816      4.716324      7.859242
  O      -6.883866      5.370507      8.636053
  C      -7.582794      3.356972      7.466436
  C      -6.337814      2.682238      7.831327
  O      -5.509066      3.239594      8.583519
  C      -5.985522      1.317495      7.227123
  C      -8.550978      2.751748      6.648910
  C      -9.673792      3.441571      6.197440
  O     -10.506574      2.719192      5.394836
  H      -1.704111     -0.758342     -2.868676
  H      -2.920358     -0.314139     -4.115720
  H      -3.240387     -1.615494     -2.911811
  H      -4.533928      2.025845     -0.499292
  H      -4.887043      1.926207      3.030940
  H      -3.533734     -1.432784      5.113102
  H      -2.092848     -1.427121      4.057874
  H      -2.449704     -1.751898      1.950302
  H      -1.839251     -2.511144     -0.014351
  H      -9.568556      9.082953      5.197770
  H      -8.459398      9.643390      3.917443
  H     -10.215731      9.484658      3.581175
  H      -7.043022      8.479337      5.159560
  H      -5.100693      8.172490      6.230792
  H      -2.964136      5.541409      5.707463
  H      -3.896521      5.381567      7.185475
  H      -6.828215      3.644348      4.029473
  H      -9.587097      5.581316      2.909902
  H     -11.924602      4.912560      4.383763
  H     -12.594815      4.277020      5.935202
  H     -12.954130      5.943184      5.388200
  H      -9.021913      6.451366      7.662535
  H      -6.177003      4.681034      8.846720
  H      -6.357626      1.280175      6.194089
  H      -6.537748      0.540799      7.790999
  H      -8.437058      1.719765      6.317519
  H     -11.170487      3.299014      4.981374
  N      -2.159767      2.729313      4.041867
  H      -1.944522      2.006068      3.347260
  H      -1.268815      3.145904      4.324231
  H      -2.678733      3.458987      3.541466
96
Coordinates from ORCA-job orca E -6661.638334315876
  N      -2.178679      0.278292      5.398801
  Mo     -3.311758      1.867439      5.923701
  N      -4.543849      1.047666      7.231749
  C      -4.053865      0.524248      8.505247
  C      -2.564948      0.254880      8.382317
  N      -1.929503      1.388480      7.643812
  C      -0.623079      0.989529      7.054815
  C      -0.887530     -0.037250      5.963475
  C      -1.768730      2.578790      8.532144
  C      -1.765246      3.818670      7.661878
  N      -2.839511      3.634898      6.698602
  H      -0.075278     -0.006217      5.211923
  H      -0.882938     -1.065324      6.377030
  H      -0.164986      1.896106      6.636572
  H       0.044869      0.596506      7.838546
  H      -1.948407      4.710832      8.283181
  H      -0.787775      3.971684      7.164933
  H      -2.645680      2.613236      9.190100
  H      -0.861488      2.469247      9.147313
  H      -4.572947     -0.414276      8.771705
  H      -4.261370      1.244628      9.316494
  H      -2.404267     -0.655833      7.795701
  H      -2.086598      0.130549      9.366941
  C      -2.940692     -0.713626     -3.095581
  C      -3.534931      0.334835     -2.189013
  O      -4.059749      1.340578     -2.671381
  C      -3.507286      0.172237     -0.699173
  C      -4.188124      1.154501      0.042707
  C      -4.257847      1.143200      1.424960
  O      -4.925704      2.146869      2.051891
  C      -3.587407      0.099452      2.163793
  C      -3.597410      0.085783      3.574152
  O      -4.334342      0.945014      4.273445
  C      -2.749077     -0.726496      4.496826
  C      -2.900498     -0.892395      1.408242
  C      -2.859410     -0.872039      0.023571
  O      -2.192823     -1.845327     -0.670398
  C      -9.329153      9.085961      4.130306
  C      -9.156073      7.659958      3.702390
  O     -10.020007      7.118960      2.977605
  C      -7.994318      6.878046      4.159620
  C      -6.974289      7.445771      4.943819
  C      -5.894651      6.697916      5.393323
  O      -4.897821      7.246327      6.148139
  C      -5.814847      5.310025      5.071656
  C      -4.765492      4.440940      5.542721
  O      -4.837283      3.185210      5.289994
  C      -3.578381      4.834002      6.356604
  C      -6.832188      4.740343      4.274980
  C      -7.909289      5.492045      3.818378
  O      -8.859485      4.888889      3.084725
  C     -12.155143      5.131023      5.324560
  C     -10.951896      5.678895      6.056475
  O     -10.876180      6.883130      6.283386
  C      -9.841175      4.768871      6.510554
  C      -8.896592      5.365907      7.353302
  C      -7.788769      4.678434      7.839189
  O      -6.918150      5.331060      8.636448
  C      -7.587392      3.321723      7.441638
  C      -6.345649      2.649911      7.823222
  O      -5.536910      3.201808      8.600020
  C      -5.971591      1.294566      7.210981
  C      -8.540468      2.716991      6.606182
  C      -9.658598      3.405194      6.140142
  O     -10.477568      2.681630      5.324668
  H      -1.857701     -0.801593     -2.926775
  H      -3.134847     -0.425536     -4.134738
  H      -3.367273     -1.704999     -2.887493
  H      -4.681316      1.953372     -0.512740
  H      -4.920523      1.917083      3.024388
  H      -3.392955     -1.435755      5.063112
  H      -1.961726     -1.314446      4.002040
  H      -2.394981     -1.704771      1.937635
  H      -1.832741     -2.487960     -0.032264
  H      -9.545403      9.101171      5.210376
  H      -8.425341      9.684340      3.950263
  H     -10.176904      9.522276      3.591656
  H      -7.030755      8.502012      5.214935
  H      -5.113147      8.181236      6.325261
  H      -2.965307      5.570182      5.796795
  H      -3.913119      5.375786      7.260216
  H      -6.781934      3.684555      4.015523
  H      -9.512473      5.639203      2.857144
  H     -11.871507      4.878493      4.286903
  H     -12.579226      4.245229      5.822041
  H     -12.921034      5.912489      5.266896
  H      -9.038879      6.411410      7.626805
  H      -6.211672      4.642789      8.854869
  H      -6.329723      1.260469      6.173318
  H      -6.522177      0.506860      7.761555
  H      -8.418865      1.686348      6.273161
  H     -11.139446      3.259182      4.904494
  N      -2.145324      2.801060      4.075473
  H      -1.915735      2.088692      3.374019
  H      -1.263277      3.231089      4.365690
  H      -2.678214      3.525812      3.582530
96
Coordinates from ORCA-job orca E -6661.639446089673
  N      -2.101739      0.353479      5.390965
  Mo     -3.283360      1.899490      5.939918
  N      -4.519465      1.038149      7.219223
  C      -4.041584      0.488406      8.484992
  C      -2.548308      0.242012      8.374368
  N      -1.919834      1.404469      7.676092
  C      -0.595752      1.043757      7.103663
  C      -0.823296      0.039411      5.985651
  C      -1.798355      2.573353      8.597450
  C      -1.794046      3.832621      7.756956
  N      -2.844560      3.655387      6.767003
  H       0.006028      0.090870      5.254262
  H      -0.819648     -0.997455      6.377612
  H      -0.146101      1.967176      6.714181
  H       0.064125      0.645188      7.891543
  H      -2.003150      4.707740      8.394088
  H      -0.808398      4.011157      7.285240
  H      -2.690255      2.578146      9.235798
  H      -0.903388      2.461525      9.230152
  H      -4.551910     -0.463644      8.718842
  H      -4.270718      1.184317      9.311588
  H      -2.366108     -0.649959      7.765764
  H      -2.080688      0.097583      9.361610
  C      -3.152087     -0.847065     -3.106505
  C      -3.733957      0.212394     -2.204778
  O      -4.313477      1.185331     -2.691966
  C      -3.629368      0.099474     -0.713777
  C      -4.306139      1.082963      0.029721
  C      -4.310861      1.113658      1.413512
  O      -4.978668      2.117656      2.038068
  C      -3.574687      0.114509      2.151572
  C      -3.524152      0.133692      3.560604
  O      -4.269365      0.977486      4.271568
  C      -2.624661     -0.648691      4.460143
  C      -2.889444     -0.877833      1.393219
  C      -2.913367     -0.899726      0.008533
  O      -2.247311     -1.872175     -0.687325
  C      -9.301386      9.123807      4.162308
  C      -9.110903      7.709122      3.704652
  O      -9.950933      7.185542      2.940119
  C      -7.960475      6.919942      4.176012
  C      -6.967873      7.472645      5.004984
  C      -5.898852      6.718560      5.468446
  O      -4.930138      7.251930      6.269051
  C      -5.800628      5.339511      5.114012
  C      -4.760152      4.466821      5.596436
  O      -4.817647      3.215083      5.318697
  C      -3.594920      4.851738      6.443505
  C      -6.790622      4.785188      4.273264
  C      -7.857614      5.542960      3.803179
  O      -8.782451      4.954326      3.026968
  C     -12.085041      5.118954      5.176489
  C     -10.919597      5.648658      5.978994
  O     -10.864969      6.844437      6.251956
  C      -9.820750      4.731757      6.448058
  C      -8.913712      5.308282      7.344587
  C      -7.818474      4.614160      7.849235
  O      -6.985386      5.246448      8.700874
  C      -7.589273      3.273074      7.414175
  C      -6.355312      2.599020      7.816667
  O      -5.578010      3.130877      8.638120
  C      -5.950111      1.265462      7.177379
  C      -8.506732      2.687865      6.526483
  C      -9.613915      3.381558      6.042930
  O     -10.398289      2.676953      5.178450
  H      -2.059531     -0.894854     -2.991831
  H      -3.408627     -0.600713     -4.142839
  H      -3.533294     -1.844053     -2.844260
  H      -4.849754      1.848459     -0.525595
  H      -4.917972      1.926438      3.015381
  H      -3.215327     -1.417992      5.007181
  H      -1.807703     -1.170471      3.937833
  H      -2.335451     -1.658165      1.922166
  H      -1.834975     -2.481795     -0.048499
  H      -9.538323      9.116285      5.238038
  H      -8.397201      9.730691      4.014394
  H     -10.139856      9.568349      3.615975
  H      -7.038587      8.521145      5.301581
  H      -5.158205      8.179762      6.466407
  H      -2.982819      5.612138      5.915417
  H      -3.952854      5.364330      7.355426
  H      -6.727156      3.736370      3.989687
  H      -9.431347      5.707714      2.796846
  H     -11.754908      4.899753      4.145005
  H     -12.525544      4.215344      5.625561
  H     -12.852159      5.898391      5.109136
  H      -9.075399      6.343369      7.645566
  H      -6.281647      4.556843      8.924204
  H      -6.289102      1.248526      6.133106
  H      -6.497701      0.456832      7.700187
  H      -8.364260      1.669157      6.166077
  H     -11.052248      3.260752      4.754410
  N      -2.128575      2.906426      4.114614
  H      -1.880795      2.212092      3.401534
  H      -1.258393      3.352289      4.416100
  H      -2.679811      3.626045      3.634746
96
Coordinates from ORCA-job orca E -6661.640347861157
  N      -2.043224      0.411678      5.386786
  Mo     -3.260301      1.921679      5.960334
  N      -4.498513      1.032375      7.219225
  C      -4.030339      0.465966      8.480196
  C      -2.535021      0.230370      8.376579
  N      -1.909679      1.410388      7.705899
  C      -0.574815      1.074373      7.143992
  C      -0.778443      0.089236      6.006542
  C      -1.811503      2.562845      8.650082
  C      -1.806298      3.836613      7.832188
  N      -2.840953      3.667504      6.824379
  H       0.065491      0.149980      5.292698
  H      -0.783078     -0.954273      6.381558
  H      -0.130426      2.008847      6.775390
  H       0.079823      0.669716      7.933214
  H      -2.031849      4.698576      8.481599
  H      -0.815521      4.032374      7.378201
  H      -2.711386      2.549123      9.276990
  H      -0.924017      2.446854      9.292764
  H      -4.536472     -0.493308      8.693085
  H      -4.272375      1.146208      9.316076
  H      -2.342025     -0.648612      7.752663
  H      -2.073508      0.069979      9.364436
  C      -3.323307     -0.928370     -3.103473
  C      -3.911218      0.126662     -2.200570
  O      -4.548636      1.064846     -2.683636
  C      -3.742605      0.050993     -0.712849
  C      -4.430958      1.020818      0.037398
  C      -4.382593      1.081391      1.419545
  O      -5.070294      2.068307      2.048090
  C      -3.576290      0.130578      2.147641
  C      -3.470132      0.178324      3.553346
  O      -4.219418      1.005914      4.277663
  C      -2.526813     -0.580561      4.426974
  C      -2.879158     -0.848406      1.381675
  C      -2.956181     -0.901059     -0.000087
  O      -2.275293     -1.857803     -0.703255
  C      -9.269602      9.156954      4.186279
  C      -9.064667      7.750603      3.709885
  O      -9.886325      7.238058      2.918697
  C      -7.923147      6.956975      4.193491
  C      -6.951394      7.498043      5.054311
  C      -5.891298      6.738597      5.529295
  O      -4.943107      7.261694      6.360521
  C      -5.780480      5.365482      5.153735
  C      -4.749032      4.487307      5.645461
  O      -4.799089      3.239506      5.348793
  C      -3.599736      4.862531      6.517436
  C      -6.749536      4.823712      4.280972
  C      -7.807305      5.587010      3.799563
  O      -8.712371      5.010916      2.991777
  C     -12.036619      5.087941      5.047234
  C     -10.895532      5.611406      5.887604
  O     -10.852388      6.804277      6.175284
  C      -9.805244      4.693511      6.374689
  C      -8.921645      5.265616      7.296875
  C      -7.835742      4.571647      7.821139
  O      -7.026561      5.199674      8.698313
  C      -7.589696      3.235556      7.378613
  C      -6.362820      2.562340      7.804305
  O      -5.609107      3.086652      8.651671
  C      -5.931435      1.241759      7.155828
  C      -8.483425      2.654828      6.464155
  C      -9.583576      3.347361      5.962816
  O     -10.346048      2.645515      5.076959
  H      -2.225803     -0.928147     -3.034796
  H      -3.633288     -0.716856     -4.132902
  H      -3.649986     -1.934199     -2.803779
  H      -5.028659      1.750344     -0.510721
  H      -4.966099      1.903414      3.025190
  H      -3.065824     -1.403350      4.950681
  H      -1.688001     -1.037670      3.877690
  H      -2.271801     -1.593239      1.903418
  H      -1.810251     -2.434776     -0.070379
  H      -9.518136      9.134674      5.259215
  H      -8.367011      9.771030      4.057600
  H     -10.103717      9.604782      3.635955
  H      -7.031913      8.541086      5.367395
  H      -5.180686      8.184551      6.570197
  H      -2.988969      5.641800      6.015802
  H      -3.975276      5.351095      7.435638
  H      -6.676728      3.780165      3.980502
  H      -9.355991      5.768063      2.758199
  H     -11.676755      4.873548      4.024712
  H     -12.491361      4.181798      5.477121
  H     -12.800631      5.868637      4.961630
  H      -9.094711      6.297485      7.602751
  H      -6.323367      4.512236      8.930503
  H      -6.253476      1.230482      6.106425
  H      -6.476354      0.420455      7.661757
  H      -8.328247      1.639793      6.098480
  H     -10.996220      3.227909      4.644972
  N      -2.122361      2.986615      4.147562
  H      -1.861764      2.305381      3.426819
  H      -1.261712      3.447573      4.453542
  H      -2.692387      3.698705      3.678919
96
Coordinates from ORCA-job orca E -6661.641104771618
  N      -1.985389      0.469906      5.378073
  Mo     -3.238032      1.942588      5.972807
  N      -4.480979      1.028880      7.210124
  C      -4.024866      0.446195      8.466890
  C      -2.527738      0.220148      8.373611
  N      -1.904168      1.415354      7.729730
  C      -0.558359      1.101782      7.181543
  C      -0.736447      0.136928      6.024803
  C      -1.827835      2.552455      8.693955
  C      -1.820365      3.838977      7.896382
  N      -2.839055      3.677852      6.871411
  H       0.123210      0.206847      5.330934
  H      -0.750686     -0.913112      6.381824
  H      -0.118205      2.046476      6.834617
  H       0.089194      0.690552      7.973248
  H      -2.061280      4.688826      8.556139
  H      -0.824744      4.049483      7.459949
  H      -2.735157      2.523370      9.309384
  H      -0.948079      2.432140      9.346549
  H      -4.527817     -0.519237      8.658650
  H      -4.280690      1.111180      9.310856
  H      -2.323519     -0.646880      7.736609
  H      -2.073930      0.045334      9.362676
  C      -3.468061     -1.017421     -3.093005
  C      -4.072657      0.027612     -2.189743
  O      -4.771683      0.924003     -2.666664
  C      -3.845125     -0.007801     -0.708169
  C      -4.552777      0.942133      0.048835
  C      -4.454477      1.035713      1.426801
  O      -5.168911      1.999667      2.059737
  C      -3.574873      0.142090      2.141578
  C      -3.416754      0.221534      3.541289
  O      -4.171219      1.030926      4.278002
  C      -2.430021     -0.510090      4.389803
  C      -2.859088     -0.817979      1.368195
  C      -2.984819     -0.903646     -0.008139
  O      -2.281825     -1.838216     -0.719140
  C      -9.244049      9.185444      4.219868
  C      -9.022736      7.790368      3.717736
  O      -9.825333      7.292623      2.897939
  C      -7.888014      6.991835      4.206908
  C      -6.937432      7.518189      5.100057
  C      -5.884779      6.752917      5.581502
  O      -4.958077      7.261963      6.445009
  C      -5.759539      5.388045      5.180346
  C      -4.737859      4.504247      5.681090
  O      -4.781072      3.259661      5.367942
  C      -3.605169      4.870880      6.577541
  C      -6.706338      4.861937      4.274016
  C      -7.756088      5.631412      3.785327
  O      -8.640127      5.070257      2.944563
  C     -11.992117      5.073236      4.941524
  C     -10.878117      5.586457      5.823259
  O     -10.850393      6.773810      6.134811
  C      -9.794704      4.666206      6.320463
  C      -8.937427      5.225791      7.274683
  C      -7.859336      4.529021      7.811040
  O      -7.077677      5.143708      8.721824
  C      -7.591612      3.204488      7.346364
  C      -6.369905      2.531523      7.787258
  O      -5.642368      3.041029      8.665660
  C      -5.914858      1.225411      7.125474
  C      -8.459644      2.635817      6.400131
  C      -9.554361      3.329577      5.888575
  O     -10.293128      2.638858      4.974527
  H      -2.370079     -0.962258     -3.066880
  H      -3.826657     -0.844108     -4.113708
  H      -3.732618     -2.031111     -2.760384
  H      -5.207224      1.628831     -0.489592
  H      -5.018996      1.867754      3.034689
  H      -2.915196     -1.382074      4.887285
  H      -1.573561     -0.901186      3.815699
  H      -2.195426     -1.520205      1.880218
  H      -1.761779     -2.376097     -0.094805
  H      -9.502530      9.143641      5.289803
  H      -8.344580      9.808364      4.112189
  H     -10.075057      9.637929      3.668728
  H      -7.029723      8.553555      5.434518
  H      -5.206297      8.178176      6.670839
  H      -2.994983      5.666790      6.101784
  H      -3.998651      5.337621      7.499933
  H      -6.622736      3.825451      3.952856
  H      -9.281113      5.830294      2.712595
  H     -11.601596      4.871123      3.927806
  H     -12.458552      4.160971      5.345371
  H     -12.754139      5.854250      4.842696
  H      -9.125697      6.249972      7.596909
  H      -6.375882      4.456461      8.958260
  H      -6.219798      1.224740      6.071164
  H      -6.458687      0.391470      7.611739
  H      -8.288527      1.629220      6.018650
  H     -10.941909      3.222838      4.542483
  N      -2.116890      3.063910      4.174131
  H      -1.841561      2.395902      3.447074
  H      -1.267022      3.540141      4.486275
  H      -2.704789      3.767341      3.715228
96
Coordinates from ORCA-job orca E -6661.641740637876
  N      -1.925531      0.532973      5.365339
  Mo     -3.214971      1.964472      5.984047
  N      -4.464176      1.024878      7.196772
  C      -4.021730      0.424072      8.448481
  C      -2.523389      0.206656      8.367072
  N      -1.900777      1.416567      7.751726
  C      -0.543911      1.125058      7.218625
  C      -0.694221      0.186089      6.039162
  C      -1.844733      2.537032      8.736313
  C      -1.833198      3.836620      7.960384
  N      -2.836940      3.686914      6.919556
  H       0.182105      0.268172      5.367986
  H      -0.718425     -0.871617      6.373200
  H      -0.106973      2.080533      6.898058
  H       0.094467      0.703834      8.012572
  H      -2.087123      4.673817      8.631358
  H      -0.833017      4.059810      7.541095
  H      -2.759134      2.493711      9.340124
  H      -0.972772      2.410086      9.398205
  H      -4.522231     -0.547044      8.616787
  H      -4.292141      1.072344      9.300926
  H      -2.307356     -0.647809      7.716828
  H      -2.078030      0.016785      9.357238
  C      -3.607822     -1.105019     -3.075293
  C      -4.231297     -0.074782     -2.168236
  O      -4.993653      0.774772     -2.633061
  C      -3.946688     -0.069330     -0.695443
  C      -4.674038      0.857357      0.070656
  C      -4.526456      0.985642      1.442030
  O      -5.268653      1.921635      2.083380
  C      -3.574585      0.154164      2.137175
  C      -3.366453      0.267554      3.528204
  O      -4.121556      1.062818      4.275227
  C      -2.334299     -0.432015      4.350334
  C      -2.840603     -0.784814      1.354693
  C      -3.014162     -0.905094     -0.013668
  O      -2.290494     -1.815758     -0.734762
  C      -9.217221      9.217427      4.255924
  C      -8.983133      7.831297      3.734431
  O      -9.769868      7.346660      2.890920
  C      -7.856890      7.027296      4.230814
  C      -6.923472      7.540238      5.150053
  C      -5.877783      6.769341      5.636617
  O      -4.967706      7.267133      6.524439
  C      -5.741401      5.410967      5.215334
  C      -4.728585      4.521432      5.722209
  O      -4.764693      3.279971      5.390198
  C      -3.610682      4.877714      6.641076
  C      -6.671154      4.899066      4.283151
  C      -7.713551      5.674472      3.788692
  O      -8.581139      5.127135      2.921977
  C     -11.950252      5.053922      4.834489
  C     -10.857265      5.560866      5.745363
  O     -10.844604      6.743331      6.076172
  C      -9.779566      4.639505      6.252831
  C      -8.943857      5.190771      7.230868
  C      -7.873678      4.491913      7.780406
  O      -7.113728      5.097551      8.715100
  C      -7.590303      3.174911      7.303854
  C      -6.376315      2.500312      7.762821
  O      -5.670077      2.999442      8.664229
  C      -5.898240      1.208632      7.089407
  C      -8.436171      2.614888      6.332677
  C      -9.524877      3.309311      5.809516
  O     -10.244278      2.625287      4.875337
  H      -2.514019     -0.992267     -3.093495
  H      -4.014061     -0.971276     -4.084010
  H      -3.804872     -2.124205     -2.713966
  H      -5.384659      1.497590     -0.453654
  H      -5.069395      1.828195      3.053135
  H      -2.762771     -1.348172      4.820733
  H      -1.465798     -0.758118      3.752011
  H      -2.121775     -1.441029      1.852714
  H      -1.716443     -2.310850     -0.122496
  H      -9.483376      9.161810      5.323300
  H      -8.320125      9.846697      4.164350
  H     -10.045509      9.673545      3.703741
  H      -7.023855      8.569500      5.500644
  H      -5.224267      8.178016      6.761948
  H      -3.000941      5.689722      6.192373
  H      -4.020947      5.321874      7.567820
  H      -6.580166      3.868271      3.946066
  H      -9.219517      5.890480      2.692313
  H     -11.537359      4.857631      3.828472
  H     -12.424913      4.138383      5.221244
  H     -12.710294      5.835208      4.723658
  H      -9.143683      6.209889      7.562147
  H      -6.413364      4.411010      8.956574
  H      -6.185768      1.219087      6.030419
  H      -6.440756      0.362740      7.556178
  H      -8.252910      1.613708      5.942696
  H     -10.891704      3.209108      4.441116
  N      -2.112026      3.146681      4.203368
  H      -1.818736      2.494404      3.469469
  H      -1.274767      3.638732      4.524570
  H      -2.717509      3.840741      3.753703
96
Coordinates from ORCA-job orca E -6661.642268617134
  N      -1.860788      0.605475      5.343986
  Mo     -3.183387      1.997160      5.983547
  N      -4.448046      1.034367      7.161412
  C      -4.026912      0.407738      8.406745
  C      -2.527317      0.194148      8.344016
  N      -1.898767      1.418040      7.764798
  C      -0.530171      1.144191      7.252562
  C      -0.651903      0.236031      6.047486
  C      -1.864462      2.518648      8.772532
  C      -1.842184      3.833435      8.022624
  N      -2.825794      3.701913      6.960993
  H       0.243653      0.328364      5.403693
  H      -0.692052     -0.829652      6.354043
  H      -0.091283      2.109023      6.964329
  H       0.093605      0.706239      8.048994
  H      -2.109788      4.656532      8.705546
  H      -0.835215      4.066660      7.626048
  H      -2.788495      2.461911      9.360090
  H      -1.003741      2.380796      9.446935
  H      -4.528570     -0.567655      8.544202
  H      -4.314028      1.035495      9.269000
  H      -2.299437     -0.645861      7.678671
  H      -2.095802     -0.016052      9.336174
  C      -3.734817     -1.246539     -3.045158
  C      -4.365448     -0.215016     -2.144976
  O      -5.177036      0.590546     -2.603733
  C      -4.028103     -0.155666     -0.683674
  C      -4.762384      0.764735      0.082229
  C      -4.569218      0.939041      1.443620
  O      -5.328440      1.858860      2.086796
  C      -3.561346      0.165435      2.123804
  C      -3.307942      0.325598      3.503762
  O      -4.059822      1.118259      4.250001
  C      -2.238046     -0.342915      4.304986
  C      -2.821442     -0.769046      1.342147
  C      -3.040340     -0.936478     -0.014667
  O      -2.310233     -1.840970     -0.736720
  C      -9.210521      9.243237      4.339156
  C      -8.953928      7.875005      3.781240
  O      -9.722168      7.408404      2.910159
  C      -7.825703      7.070160      4.268742
  C      -6.913108      7.564881      5.218882
  C      -5.867363      6.791011      5.699619
  O      -4.979104      7.271527      6.618800
  C      -5.708840      5.446610      5.241689
  C      -4.703780      4.550382      5.749381
  O      -4.730642      3.314754      5.390529
  C      -3.607649      4.891203      6.700411
  C      -6.616283      4.954420      4.276808
  C      -7.657722      5.733477      3.786867
  O      -8.503369      5.204125      2.887634
  C     -11.934870      5.039745      4.749075
  C     -10.867703      5.537221      5.695051
  O     -10.877729      6.710861      6.055919
  C      -9.785716      4.618361      6.197280
  C      -8.975815      5.153971      7.205384
  C      -7.906441      4.454777      7.756215
  O      -7.174118      5.043393      8.723250
  C      -7.595562      3.155480      7.249189
  C      -6.383848      2.482648      7.716195
  O      -5.703694      2.963497      8.647091
  C      -5.880800      1.210238      7.024395
  C      -8.415188      2.611181      6.247009
  C      -9.504283      3.304417      5.723178
  O     -10.198758      2.635575      4.759718
  H      -2.647850     -1.091521     -3.108092
  H      -4.183026     -1.159392     -4.041054
  H      -3.876576     -2.261315     -2.647346
  H      -5.516858      1.361545     -0.431866
  H      -5.083979      1.811100      3.048998
  H      -2.617006     -1.293668      4.749096
  H      -1.361852     -0.613843      3.688286
  H      -2.060273     -1.382913      1.830711
  H      -1.693666     -2.294521     -0.133736
  H      -9.478035      9.159520      5.404288
  H      -8.321982      9.887200      4.266008
  H     -10.042998      9.701914      3.795524
  H      -7.031475      8.581349      5.599807
  H      -5.252265      8.170795      6.880482
  H      -2.998317      5.723245      6.289427
  H      -4.041694      5.303456      7.631490
  H      -6.510161      3.934560      3.911975
  H      -9.146856      5.967073      2.670513
  H     -11.498740      4.866775      3.748545
  H     -12.408371      4.111891      5.106901
  H     -12.699981      5.815857      4.637412
  H      -9.196871      6.160418      7.560989
  H      -6.470213      4.359638      8.960933
  H      -6.145100      1.241056      5.959926
  H      -6.425660      0.350294      7.461875
  H      -8.211312      1.623252      5.834238
  H     -10.850524      3.220234      4.333269
  N      -2.088825      3.241398      4.228139
  H      -1.774928      2.606009      3.488626
  H      -1.265821      3.748590      4.561923
  H      -2.710324      3.925635      3.786139
96
Coordinates from ORCA-job orca E -6661.642694051965
  N      -1.789580      0.688985      5.321320
  Mo     -3.150106      2.033653      5.985168
  N      -4.427260      1.038360      7.121564
  C      -4.027083      0.382738      8.357743
  C      -2.526380      0.177490      8.314751
  N      -1.895935      1.418213      7.776400
  C      -0.514879      1.167054      7.285347
  C      -0.604317      0.294679      6.052877
  C      -1.886249      2.495404      8.809872
  C      -1.854083      3.827105      8.090490
  N      -2.817934      3.717165      7.009093
  H       0.310958      0.400302      5.439791
  H      -0.658969     -0.779095      6.327668
  H      -0.077565      2.142780      7.033777
  H       0.095144      0.711084      8.082254
  H      -2.135377      4.633405      8.787728
  H      -0.840877      4.071268      7.717344
  H      -2.820552      2.422562      9.378772
  H      -1.037558      2.345052      9.496814
  H      -4.526996     -0.597834      8.459858
  H      -4.333559      0.985728      9.231007
  H      -2.283427     -0.644711      7.632218
  H      -2.108654     -0.054614      9.307815
  C      -3.892775     -1.388217     -2.996295
  C      -4.523413     -0.355856     -2.097498
  O      -5.385517      0.404271     -2.540054
  C      -4.124156     -0.240150     -0.654108
  C      -4.859643      0.674131      0.116417
  C      -4.614854      0.894946      1.463557
  O      -5.384976      1.797903      2.115718
  C      -3.550327      0.180120      2.117935
  C      -3.249446      0.386984      3.483264
  O      -3.999016      1.171696      4.232212
  C      -2.134418     -0.240277      4.256920
  C      -2.807725     -0.747791      1.332022
  C      -3.078580     -0.963841     -0.008679
  O      -2.346635     -1.861721     -0.736864
  C      -9.199899      9.277444      4.420171
  C      -8.923449      7.925188      3.832303
  O      -9.673782      7.475802      2.935644
  C      -7.799814      7.116188      4.319501
  C      -6.905455      7.592229      5.297077
  C      -5.862327      6.813492      5.774520
  O      -4.991349      7.277511      6.719186
  C      -5.687048      5.481269      5.286696
  C      -4.687449      4.578757      5.791151
  O      -4.703299      3.349432      5.403617
  C      -3.609847      4.903809      6.769626
  C      -6.576294      5.008573      4.294640
  C      -7.614230      5.793220      3.806864
  O      -8.441541      5.282517      2.879652
  C     -11.898514      5.018217      4.627879
  C     -10.860248      5.506095      5.610209
  O     -10.898040      6.668557      6.003807
  C      -9.777291      4.589235      6.113961
  C      -8.994406      5.111239      7.150383
  C      -7.928894      4.411694      7.708453
  O      -7.222265      4.986310      8.702665
  C      -7.593974      3.127236      7.180634
  C      -6.386800      2.456417      7.660547
  O      -5.730487      2.924448      8.615022
  C      -5.857994      1.202409      6.954765
  C      -8.385627      2.596749      6.148968
  C      -9.470730      3.289698      5.616888
  O     -10.136500      2.635427      4.623786
  H      -2.816890     -1.192593     -3.113935
  H      -4.388564     -1.348760     -3.972433
  H      -3.974656     -2.395321     -2.563703
  H      -5.658730      1.226766     -0.379338
  H      -5.091957      1.795366      3.065229
  H      -2.455650     -1.225151      4.671925
  H      -1.254872     -0.449010      3.619190
  H      -2.003208     -1.318001      1.803106
  H      -1.684807     -2.271480     -0.150686
  H      -9.472138      9.170384      5.481864
  H      -8.317904      9.932505      4.365748
  H     -10.033676      9.738928      3.880974
  H      -7.036057      8.598191      5.701259
  H      -5.275569      8.167890      6.998340
  H      -3.002275      5.755170      6.397175
  H      -4.066265      5.282840      7.704670
  H      -6.459107      3.998260      3.906999
  H      -9.087776      6.046373      2.673529
  H     -11.438020      4.871999      3.633909
  H     -12.368027      4.076840      4.954601
  H     -12.670576      5.787290      4.515799
  H      -9.234170      6.107286      7.522783
  H      -6.516389      4.305411      8.939969
  H      -6.099708      1.252216      5.885677
  H      -6.402662      0.328952      7.364524
  H      -8.161905      1.620407      5.719258
  H     -10.788132      3.221158      4.198854
  N      -2.067507      3.348130      4.262651
  H      -1.725921      2.735189      3.517031
  H      -1.263299      3.872611      4.614705
  H      -2.705051      4.021005      3.826632
96
Coordinates from ORCA-job orca E -6661.643025756046
  N      -1.723468      0.768540      5.301514
  Mo     -3.114926      2.072229      5.986802
  N      -4.408330      1.047192      7.074763
  C      -4.032663      0.360658      8.301235
  C      -2.531481      0.160627      8.281908
  N      -1.894869      1.415364      7.785460
  C      -0.502948      1.179173      7.316244
  C      -0.565572      0.340698      6.059628
  C      -1.909042      2.470173      8.842434
  C      -1.862210      3.818058      8.153867
  N      -2.803957      3.733702      7.051745
  H       0.369875      0.451438      5.478959
  H      -0.642320     -0.739048      6.303757
  H      -0.063441      2.162223      7.100118
  H       0.092023      0.702356      8.112194
  H      -2.155625      4.608472      8.864021
  H      -0.841610      4.068370      7.806342
  H      -2.855303      2.383894      9.388926
  H      -1.074805      2.305203      9.543489
  H      -4.533047     -0.622639      8.366332
  H      -4.358163      0.939299      9.184042
  H      -2.274579     -0.643662      7.583041
  H      -2.129996     -0.094495      9.275855
  C      -4.040534     -1.530188     -2.933825
  C      -4.669319     -0.494890     -2.037792
  O      -5.579798      0.217748     -2.460338
  C      -4.210485     -0.320020     -0.616703
  C      -4.947305      0.587712      0.158303
  C      -4.653987      0.855693      1.487984
  O      -5.435532      1.739167      2.151607
  C      -3.534585      0.202565      2.111092
  C      -3.191516      0.457105      3.460810
  O      -3.936719      1.236446      4.209322
  C      -2.037849     -0.133755      4.206547
  C      -2.789076     -0.717636      1.321338
  C      -3.110088     -0.984765      0.000607
  O      -2.377300     -1.876258     -0.733963
  C      -9.198335      9.297698      4.502895
  C      -8.897354      7.964943      3.882292
  O      -9.625697      7.535102      2.957317
  C      -7.772039      7.156738      4.363739
  C      -6.900443      7.613410      5.371487
  C      -5.856387      6.833596      5.843959
  O      -5.007960      7.279316      6.818215
  C      -5.656471      5.517814      5.321869
  C      -4.661681      4.609818      5.822544
  O      -4.666528      3.388156      5.405705
  C      -3.606465      4.917505      6.832291
  C      -6.521398      5.065772      4.298166
  C      -7.558531      5.852878      3.813493
  O      -8.360106      5.361704      2.853159
  C     -11.881799      4.996876      4.532757
  C     -10.867107      5.476679      5.543503
  O     -10.932579      6.626603      5.968430
  C      -9.776706      4.565020      6.040359
  C      -9.018146      5.072498      7.101785
  C      -7.951685      4.374751      7.660365
  O      -7.267405      4.936587      8.677349
  C      -7.592560      3.106496      7.110181
  C      -6.387587      2.437851      7.597269
  O      -5.749744      2.893708      8.570026
  C      -5.835818      1.202084      6.877057
  C      -8.359183      2.590941      6.052350
  C      -9.442588      3.283325      5.516473
  O     -10.079076      2.647633      4.492800
  H      -2.978990     -1.299093     -3.105012
  H      -4.579496     -1.538393     -3.887480
  H      -4.065331     -2.525923     -2.469368
  H      -5.788812      1.094343     -0.315687
  H      -5.097019      1.780297      3.085249
  H      -2.308233     -1.148217      4.585576
  H      -1.157377     -0.283230      3.552177
  H      -1.942743     -1.242060      1.771415
  H      -1.673581     -2.242368     -0.167988
  H      -9.471725      9.163907      5.561025
  H      -8.326165      9.967111      4.465843
  H     -10.036973      9.759070      3.971281
  H      -7.050548      8.605140      5.803110
  H      -5.307968      8.157693      7.117591
  H      -3.001269      5.788208      6.504154
  H      -4.089953      5.257960      7.768874
  H      -6.386541      4.068059      3.884318
  H      -9.012616      6.123361      2.658796
  H     -11.405187      4.882968      3.542173
  H     -12.339257      4.039964      4.830228
  H     -12.665662      5.754962      4.428763
  H      -9.277703      6.056128      7.493162
  H      -6.555024      4.261226      8.909332
  H      -6.054698      1.272736      5.804216
  H      -6.381106      0.316266      7.257619
  H      -8.115667      1.628129      5.603675
  H     -10.730683      3.236134      4.071980
  N      -2.035862      3.443501      4.292913
  H      -1.663230      2.849911      3.547104
  H      -1.253019      3.987360      4.662826
  H      -2.687377      4.101576      3.855772
96
Coordinates from ORCA-job orca E -6661.643277558178
  N      -1.700117      0.789928      5.301553
  Mo     -3.096451      2.088902      5.990760
  N      -4.397795      1.055241      7.058076
  C      -4.034039      0.360324      8.283656
  C      -2.533529      0.161161      8.277743
  N      -1.890956      1.417169      7.791591
  C      -0.496347      1.176674      7.331020
  C      -0.553801      0.346917      6.068654
  C      -1.909747      2.468665      8.851836
  C      -1.852273      3.819012      8.169368
  N      -2.788668      3.743581      7.062997
  H       0.389064      0.455611      5.499961
  H      -0.642546     -0.733446      6.304746
  H      -0.050446      2.159000      7.125708
  H       0.090110      0.690085      8.127324
  H      -2.144428      4.607843      8.881602
  H      -0.828626      4.064573      7.827739
  H      -2.861808      2.383142      9.388468
  H      -1.081941      2.297587      9.558846
  H      -4.536768     -0.622243      8.337179
  H      -4.366445      0.934652      9.166711
  H      -2.270962     -0.639603      7.577029
  H      -2.140208     -0.098060      9.273774
  C      -4.104634     -1.558439     -2.904282
  C      -4.735360     -0.529133     -2.003375
  O      -5.661226      0.169498     -2.414397
  C      -4.253422     -0.337793     -0.590970
  C      -4.989205      0.564587      0.189864
  C      -4.676249      0.844785      1.513042
  O      -5.459626      1.719401      2.185932
  C      -3.536791      0.210957      2.118238
  C      -3.179797      0.476331      3.463689
  O      -3.916678      1.257355      4.212646
  C      -2.007066     -0.098011      4.192706
  C      -2.790995     -0.702087      1.322720
  C      -3.132650     -0.983147      0.009790
  O      -2.401529     -1.869126     -0.732553
  C      -9.202745      9.294943      4.536653
  C      -8.889940      7.970237      3.903820
  O      -9.613363      7.543243      2.972907
  C      -7.763673      7.164283      4.384013
  C      -6.899750      7.615351      5.401381
  C      -5.853564      6.837490      5.870762
  O      -5.012678      7.277421      6.854689
  C      -5.642858      5.528085      5.337016
  C      -4.647051      4.621067      5.834339
  O      -4.646438      3.401158      5.407360
  C      -3.597788      4.924937      6.852423
  C      -6.499902      5.081772      4.303230
  C      -7.538825      5.867717      3.821062
  O      -8.331361      5.382931      2.849447
  C     -11.869588      4.979420      4.477427
  C     -10.871635      5.457951      5.505448
  O     -10.954395      6.601579      5.943583
  C      -9.774146      4.553363      5.999395
  C      -9.030656      5.055689      7.073948
  C      -7.963056      4.361481      7.634707
  O      -7.291037      4.918633      8.662568
  C      -7.589976      3.101377      7.076786
  C      -6.383771      2.439537      7.567687
  O      -5.756260      2.894284      8.547672
  C      -5.823825      1.205787      6.849487
  C      -8.342102      2.590350      6.006443
  C      -9.423023      3.281291      5.464353
  O     -10.040198      2.654782      4.423351
  H      -3.048284     -1.314277     -3.088387
  H      -4.654779     -1.575960     -3.851290
  H      -4.111697     -2.553152     -2.437263
  H      -5.845888      1.056542     -0.272028
  H      -5.102093      1.773280      3.112175
  H      -2.261111     -1.122507      4.555948
  H      -1.129600     -0.227570      3.529766
  H      -1.928640     -1.210787      1.759872
  H      -1.682046     -2.221863     -0.177984
  H      -9.471238      9.151765      5.594607
  H      -8.336991      9.972557      4.500692
  H     -10.047358      9.752228      4.011115
  H      -7.057759      8.601861      5.841934
  H      -5.318145      8.151554      7.160449
  H      -2.994204      5.802203      6.540950
  H      -4.090637      5.248136      7.790387
  H      -6.356770      4.089129      3.880007
  H      -8.989803      6.141242      2.663234
  H     -11.383887      4.891642      3.488720
  H     -12.312954      4.010097      4.754996
  H     -12.665569      5.725730      4.380974
  H      -9.303019      6.032385      7.473559
  H      -6.576240      4.246243      8.894169
  H      -6.034682      1.279362      5.775390
  H      -6.368661      0.317255      7.223501
  H      -8.086516      1.634533      5.550112
  H     -10.687287      3.245953      3.999632
  N      -2.016121      3.460245      4.293606
  H      -1.631035      2.868923      3.552621
  H      -1.241102      4.013036      4.666766
  H      -2.670068      4.111145      3.849559
96
Coordinates from ORCA-job orca E -6661.643509065428
  N      -1.698899      0.781453      5.319476
  Mo     -3.088160      2.092117      6.007574
  N      -4.394902      1.058303      7.061732
  C      -4.038509      0.367199      8.293115
  C      -2.538351      0.165452      8.297022
  N      -1.889279      1.416950      7.806535
  C      -0.495649      1.163348      7.347364
  C      -0.559615      0.326446      6.088879
  C      -1.905769      2.474532      8.861173
  C      -1.838950      3.821786      8.172766
  N      -2.775440      3.748596      7.066112
  H       0.387044      0.423733      5.524363
  H      -0.662021     -0.751443      6.329992
  H      -0.042049      2.141210      7.138354
  H       0.087271      0.673918      8.144557
  H      -2.124592      4.615463      8.882068
  H      -0.813440      4.057440      7.830258
  H      -2.861854      2.395948      9.392158
  H      -1.081914      2.302663      9.572520
  H      -4.545822     -0.612497      8.349148
  H      -4.371641      0.949207      9.171044
  H      -2.274747     -0.638724      7.600758
  H      -2.150505     -0.089753      9.296087
  C      -4.141532     -1.535377     -2.898158
  C      -4.770487     -0.512070     -1.989470
  O      -5.713502      0.171952     -2.384761
  C      -4.276151     -0.320799     -0.580431
  C      -5.014143      0.570693      0.209939
  C      -4.690433      0.850291      1.531071
  O      -5.475872      1.715293      2.214411
  C      -3.537913      0.225980      2.121208
  C      -3.176283      0.489294      3.468141
  O      -3.913881      1.258378      4.222095
  C      -1.990284     -0.076689      4.182503
  C      -2.789226     -0.674508      1.316492
  C      -3.141917     -0.955648      0.005738
  O      -2.408852     -1.830542     -0.746938
  C      -9.201303      9.278565      4.523616
  C      -8.886470      7.952244      3.893789
  O      -9.604266      7.525477      2.957865
  C      -7.758732      7.150818      4.376322
  C      -6.898648      7.604459      5.396503
  C      -5.850673      6.831085      5.868119
  O      -5.013303      7.273558      6.854445
  C      -5.633773      5.522186      5.336081
  C      -4.636201      4.619258      5.835177
  O      -4.632900      3.397231      5.410149
  C      -3.590094      4.927996      6.856214
  C      -6.486610      5.072769      4.299343
  C      -7.526307      5.855354      3.813432
  O      -8.312052      5.368234      2.836747
  C     -11.869759      4.962894      4.464930
  C     -10.873344      5.448400      5.491625
  O     -10.972013      6.586162      5.940985
  C      -9.770562      4.549794      5.984429
  C      -9.035264      5.051987      7.064762
  C      -7.966217      4.361876      7.627795
  O      -7.298788      4.922664      8.656940
  C      -7.587516      3.102742      7.071490
  C      -6.382770      2.442567      7.567568
  O      -5.754146      2.902500      8.544626
  C      -5.821243      1.207230      6.852161
  C      -8.331471      2.592260      5.995050
  C      -9.409001      3.282443      5.445801
  O     -10.012845      2.660956      4.393932
  H      -3.088427     -1.284112     -3.090102
  H      -4.699656     -1.554667     -3.840435
  H      -4.139566     -2.531190     -2.433242
  H      -5.880435      1.055281     -0.241688
  H      -5.106768      1.771142      3.136514
  H      -2.232903     -1.114330      4.515298
  H      -1.110181     -0.178874      3.518601
  H      -1.915031     -1.173044      1.741300
  H      -1.680577     -2.179293     -0.201389
  H      -9.463946      9.139731      5.583251
  H      -8.337441      9.958125      4.478876
  H     -10.049954      9.730976      4.000382
  H      -7.061565      8.590543      5.836269
  H      -5.319837      8.148276      7.157116
  H      -2.987823      5.807841      6.552355
  H      -4.090651      5.241536      7.793659
  H      -6.337560      4.080973      3.876190
  H      -8.973898      6.122766      2.649679
  H     -11.389759      4.898029      3.471725
  H     -12.292857      3.982332      4.734153
  H     -12.680671      5.694937      4.384140
  H      -9.314543      6.025966      7.466203
  H      -6.577811      4.256845      8.886768
  H      -6.031729      1.280071      5.777983
  H      -6.365539      0.319290      7.226787
  H      -8.070288      1.638754      5.537301
  H     -10.652302      3.255883      3.964054
  N      -2.005796      3.435810      4.287870
  H      -1.615789      2.839276      3.553948
  H      -1.233504      3.996394      4.655366
  H      -2.660400      4.080411      3.835412
96
Coordinates from ORCA-job orca E -6661.643638654343
  N      -1.707513      0.752461      5.337436
  Mo     -3.088234      2.082429      6.010481
  N      -4.396055      1.058919      7.071548
  C      -4.038772      0.381003      8.311259
  C      -2.538752      0.175255      8.317924
  N      -1.886307      1.418742      7.811904
  C      -0.495105      1.152955      7.353174
  C      -0.564737      0.303928      6.102775
  C      -1.896409      2.486632      8.855754
  C      -1.825943      3.825980      8.152954
  N      -2.768764      3.745051      7.051504
  H       0.378948      0.398856      5.532715
  H      -0.664152     -0.771957      6.354018
  H      -0.036011      2.125998      7.133861
  H       0.085245      0.667397      8.154683
  H      -2.104491      4.628875      8.854529
  H      -0.801310      4.052546      7.802267
  H      -2.852970      2.417119      9.387430
  H      -1.072535      2.318443      9.567945
  H      -4.548664     -0.596386      8.379330
  H      -4.369567      0.975867      9.181483
  H      -2.276226     -0.638375      7.632470
  H      -2.152397     -0.067819      9.320477
  C      -4.137738     -1.465455     -2.908560
  C      -4.770657     -0.458278     -1.984640
  O      -5.704246      0.241034     -2.375688
  C      -4.277468     -0.286185     -0.572670
  C      -5.011334      0.601099      0.226797
  C      -4.687824      0.864017      1.551087
  O      -5.466430      1.729461      2.242466
  C      -3.540911      0.224100      2.136349
  C      -3.180720      0.471266      3.485175
  O      -3.916756      1.236501      4.247208
  C      -1.993969     -0.097846      4.194638
  C      -2.796188     -0.671486      1.322593
  C      -3.147904     -0.934301      0.007841
  O      -2.418478     -1.804319     -0.753964
  C      -9.198004      9.262925      4.492229
  C      -8.888145      7.930346      3.873164
  O      -9.611393      7.494963      2.945599
  C      -7.759775      7.131326      4.358401
  C      -6.895498      7.591952      5.371686
  C      -5.847658      6.820550      5.846134
  O      -5.006358      7.269024      6.826337
  C      -5.634719      5.506785      5.324036
  C      -4.635567      4.608035      5.826388
  O      -4.630488      3.382543      5.408908
  C      -3.586488      4.923230      6.841638
  C      -6.492544      5.049799      4.294323
  C      -7.532509      5.830518      3.806108
  O      -8.324539      5.336597      2.837836
  C     -11.874072      4.955365      4.471788
  C     -10.879891      5.444181      5.499186
  O     -10.970553      6.588109      5.934189
  C      -9.774095      4.548973      5.991920
  C      -9.037528      5.055255      7.069356
  C      -7.967237      4.367353      7.632842
  O      -7.298916      4.931107      8.659777
  C      -7.588657      3.106662      7.080293
  C      -6.382585      2.449868      7.577081
  O      -5.751898      2.916684      8.549495
  C      -5.823596      1.208832      6.869322
  C      -8.333612      2.592492      6.006103
  C      -9.411596      3.280924      5.455652
  O     -10.015258      2.657345      4.404570
  H      -3.081754     -1.215682     -3.085742
  H      -4.687652     -1.463000     -3.855880
  H      -4.145411     -2.470515     -2.464080
  H      -5.873584      1.096326     -0.221055
  H      -5.099546      1.769687      3.166265
  H      -2.238464     -1.137625      4.520647
  H      -1.112861     -0.195253      3.531661
  H      -1.925326     -1.180033      1.742486
  H      -1.694248     -2.164722     -0.210642
  H      -9.453325      9.133791      5.554937
  H      -8.333985      9.941217      4.434222
  H     -10.050146      9.710702      3.970689
  H      -7.055670      8.581794      5.803883
  H      -5.308902      8.147744      7.121406
  H      -2.985271      5.801268      6.532032
  H      -4.083033      5.237141      7.780908
  H      -6.346638      4.054478      3.878843
  H      -8.985723      6.091214      2.648290
  H     -11.392087      4.891111      3.479536
  H     -12.296218      3.974655      4.741179
  H     -12.686018      5.686144      4.389167
  H      -9.317599      6.029749      7.468986
  H      -6.576655      4.266343      8.889601
  H      -6.038800      1.273447      5.795578
  H      -6.366454      0.324226      7.253661
  H      -8.072706      1.638008      5.550358
  H     -10.649297      3.254363      3.969472
  N      -2.007651      3.395780      4.272032
  H      -1.628821      2.794319      3.536022
  H      -1.226845      3.949358      4.632642
  H      -2.656529      4.047675      3.821117
96
Coordinates from ORCA-job orca E -6661.643762585194
  N      -1.720165      0.733630      5.344561
  Mo     -3.096138      2.072857      6.013601
  N      -4.404074      1.060408      7.084345
  C      -4.043795      0.391318      8.328612
  C      -2.544330      0.177724      8.331236
  N      -1.889063      1.414571      7.813382
  C      -0.500514      1.141518      7.351990
  C      -0.574609      0.287536      6.105017
  C      -1.890982      2.488818      8.850785
  C      -1.817747      3.823208      8.138369
  N      -2.767925      3.739302      7.042295
  H       0.366412      0.381931      5.530077
  H      -0.670823     -0.788070      6.360076
  H      -0.038306      2.111528      7.125703
  H       0.079400      0.658710      8.155605
  H      -2.088463      4.632430      8.835719
  H      -0.794447      4.042336      7.779594
  H      -2.846064      2.427246      9.385962
  H      -1.065598      2.321862      9.561604
  H      -4.557302     -0.583435      8.406501
  H      -4.369391      0.995034      9.194544
  H      -2.286493     -0.643138      7.652624
  H      -2.156555     -0.058296      9.334925
  C      -4.102854     -1.448815     -2.925300
  C      -4.750002     -0.454140     -1.997530
  O      -5.692579      0.234280     -2.386682
  C      -4.262877     -0.284257     -0.583335
  C      -5.007501      0.592321      0.218502
  C      -4.690851      0.851669      1.545037
  O      -5.477066      1.709615      2.236576
  C      -3.541588      0.217183      2.132153
  C      -3.185319      0.459981      3.481877
  O      -3.934100      1.209766      4.248844
  C      -1.987491     -0.096098      4.184290
  C      -2.785236     -0.666514      1.315297
  C      -3.129152     -0.924436     -0.002375
  O      -2.388500     -1.783157     -0.766333
  C      -9.189188      9.265436      4.482842
  C      -8.884571      7.929895      3.867741
  O      -9.615015      7.490914      2.947641
  C      -7.758711      7.128468      4.354466
  C      -6.889277      7.591117      5.362451
  C      -5.843767      6.817476      5.838144
  O      -4.998471      7.267938      6.814013
  C      -5.637538      5.499814      5.321928
  C      -4.639188      4.600985      5.825474
  O      -4.636755      3.372824      5.413963
  C      -3.586924      4.917369      6.836337
  C      -6.501082      5.040921      4.298028
  C      -7.539759      5.823238      3.809801
  O      -8.339773      5.326840      2.849518
  C     -11.887360      4.958222      4.490989
  C     -10.884784      5.453120      5.507134
  O     -10.968242      6.601487      5.932046
  C      -9.780287      4.557501      6.002878
  C      -9.037870      5.069793      7.073240
  C      -7.967948      4.382300      7.638238
  O      -7.297281      4.949193      8.661606
  C      -7.593289      3.117815      7.091682
  C      -6.384329      2.463981      7.586072
  O      -5.751520      2.934278      8.555487
  C      -5.832078      1.214722      6.887955
  C      -8.344407      2.597612      6.024528
  C      -9.424018      3.284107      5.474831
  O     -10.035661      2.653301      4.432511
  H      -3.049085     -1.186834     -3.097918
  H      -4.650342     -1.447441     -3.874076
  H      -4.100986     -2.456380     -2.486184
  H      -5.872489      1.082015     -0.230177
  H      -5.115362      1.747013      3.162556
  H      -2.208597     -1.148024      4.488534
  H      -1.103171     -0.159908      3.520768
  H      -1.911159     -1.169471      1.735592
  H      -1.663433     -2.140118     -0.221926
  H      -9.435909      9.141657      5.548325
  H      -8.325216      9.942939      4.414441
  H     -10.045156      9.711133      3.965776
  H      -7.044076      8.583863      5.789930
  H      -5.296093      8.150158      7.103746
  H      -2.986067      5.794484      6.523904
  H      -4.079430      5.231352      7.777687
  H      -6.360983      4.042840      3.887457
  H      -8.998102      6.083946      2.658639
  H     -11.411863      4.886253      3.496075
  H     -12.309478      3.980092      4.769282
  H     -12.698141      5.690375      4.408283
  H      -9.314134      6.047626      7.467490
  H      -6.577994      4.282582      8.895911
  H      -6.051548      1.270001      5.814596
  H      -6.376377      0.335442      7.282921
  H      -8.087538      1.639534      5.573906
  H     -10.666734      3.249980      3.992521
  N      -2.027043      3.375125      4.263045
  H      -1.661759      2.775602      3.518323
  H      -1.237525      3.920559      4.617445
  H      -2.674768      4.035492      3.822568
96
Coordinates from ORCA-job orca E -6661.643860432542
  N      -1.731109      0.710861      5.354294
  Mo     -3.105209      2.058129      6.013930
  N      -4.411714      1.057094      7.098916
  C      -4.044698      0.395228      8.345382
  C      -2.545722      0.178434      8.342324
  N      -1.890945      1.411075      7.814485
  C      -0.503814      1.136225      7.353215
  C      -0.577754      0.277517      6.109027
  C      -1.888551      2.492027      8.844896
  C      -1.816042      3.820592      8.121898
  N      -2.772247      3.730672      7.030252
  H       0.358621      0.377696      5.527019
  H      -0.661618     -0.798665      6.367397
  H      -0.041064      2.104526      7.120772
  H       0.075173      0.658850      8.160834
  H      -2.082100      4.636094      8.813567
  H      -0.794630      4.034909      7.755547
  H      -2.841312      2.436179      9.384506
  H      -1.061142      2.329188      9.554370
  H      -4.557782     -0.579324      8.430943
  H      -4.367372      1.003617      9.208917
  H      -2.289432     -0.648219      7.669847
  H      -2.155946     -0.050459      9.346993
  C      -4.081179     -1.409904     -2.935992
  C      -4.728500     -0.418209     -2.005074
  O      -5.674755      0.267293     -2.390968
  C      -4.248838     -0.260278     -0.587460
  C      -4.993853      0.614181      0.216848
  C      -4.684111      0.862009      1.547092
  O      -5.467616      1.720553      2.239881
  C      -3.542424      0.216920      2.137507
  C      -3.186559      0.450211      3.487776
  O      -3.940375      1.192718      4.261427
  C      -1.982694     -0.104308      4.183134
  C      -2.785806     -0.665543      1.317661
  C      -3.122468     -0.910997     -0.003996
  O      -2.381748     -1.768586     -0.769953
  C      -9.176787      9.263187      4.448333
  C      -8.880161      7.921427      3.842922
  O      -9.611120      7.482422      2.923042
  C      -7.758342      7.117011      4.334580
  C      -6.888522      7.581760      5.341352
  C      -5.847194      6.805880      5.822668
  O      -5.002910      7.257697      6.798806
  C      -5.644451      5.485349      5.311292
  C      -4.647438      4.587993      5.819420
  O      -4.643515      3.357563      5.412590
  C      -3.596087      4.905715      6.829725
  C      -6.508262      5.024928      4.288920
  C      -7.544478      5.808217      3.796718
  O      -8.346348      5.310802      2.838756
  C     -11.899041      4.960393      4.521835
  C     -10.878084      5.463170      5.514997
  O     -10.953512      6.615044      5.932103
  C      -9.779499      4.563306      6.018002
  C      -9.030009      5.081155      7.080516
  C      -7.962362      4.391736      7.648598
  O      -7.285781      4.963419      8.664797
  C      -7.595895      3.121111      7.110000
  C      -6.388515      2.463750      7.604699
  O      -5.750043      2.936207      8.569921
  C      -5.839773      1.213693      6.907650
  C      -8.354075      2.596189      6.049976
  C      -9.433890      3.282534      5.500870
  O     -10.057597      2.643322      4.470525
  H      -3.026145     -1.150597     -3.105281
  H      -4.627185     -1.403024     -3.885584
  H      -4.082626     -2.419527     -2.501256
  H      -5.853737      1.110917     -0.233969
  H      -5.114169      1.745307      3.169793
  H      -2.183375     -1.164901      4.470139
  H      -1.096883     -0.139569      3.518239
  H      -1.918417     -1.177814      1.740495
  H      -1.663408     -2.134656     -0.222654
  H      -9.422932      9.148912      5.515110
  H      -8.309137      9.935557      4.374683
  H     -10.030591      9.709961      3.928661
  H      -7.040314      8.576838      5.764384
  H      -5.298467      8.142042      7.084011
  H      -2.998112      5.784913      6.517066
  H      -4.086860      5.216787      7.773034
  H      -6.370529      4.024926      3.882068
  H      -8.999046      6.071698      2.641138
  H     -11.438892      4.875177      3.520531
  H     -12.320523      3.986698      4.815758
  H     -12.707314      5.695724      4.442377
  H      -9.298027      6.064825      7.466026
  H      -6.567555      4.296017      8.901168
  H      -6.063096      1.264749      5.834634
  H      -6.383388      0.336062      7.307888
  H      -8.103835      1.633097      5.606082
  H     -10.682828      3.240558      4.023232
  N      -2.046484      3.351129      4.253793
  H      -1.699902      2.756535      3.495988
  H      -1.245350      3.883356      4.601975
  H      -2.691592      4.023998      3.828777
96
Coordinates from ORCA-job orca E -6661.643919768467
  N      -1.735828      0.712099      5.356018
  Mo     -3.112667      2.054578      6.018433
  N      -4.415366      1.053793      7.108516
  C      -4.044261      0.388407      8.351771
  C      -2.545237      0.173303      8.342885
  N      -1.893675      1.408371      7.816608
  C      -0.506182      1.138228      7.354072
  C      -0.579532      0.281057      6.108449
  C      -1.892160      2.489255      8.847813
  C      -1.821231      3.818526      8.124757
  N      -2.777804      3.728813      7.032451
  H       0.355865      0.383015      5.524863
  H      -0.660287     -0.796043      6.364748
  H      -0.046292      2.107749      7.121280
  H       0.075245      0.662524      8.160759
  H      -2.087518      4.633973      8.816286
  H      -0.800322      4.033506      7.757774
  H      -2.843732      2.432874      9.389298
  H      -1.063974      2.327664      9.556704
  H      -4.555110     -0.587664      8.435681
  H      -4.365897      0.992328      9.218686
  H      -2.290268     -0.651261      7.667177
  H      -2.152563     -0.058414      9.345899
  C      -4.073843     -1.409948     -2.942219
  C      -4.734139     -0.431148     -2.006547
  O      -5.686499      0.246833     -2.391082
  C      -4.252118     -0.268306     -0.590715
  C      -5.004062      0.597911      0.216266
  C      -4.693880      0.847950      1.545959
  O      -5.483437      1.698374      2.241490
  C      -3.544111      0.215640      2.133522
  C      -3.184457      0.453955      3.482739
  O      -3.946835      1.182914      4.260361
  C      -1.968250     -0.085388      4.168844
  C      -2.780649     -0.658956      1.311106
  C      -3.117611     -0.907434     -0.009971
  O      -2.369190     -1.756582     -0.777936
  C      -9.167173      9.270746      4.427055
  C      -8.878044      7.922765      3.832319
  O      -9.606516      7.483853      2.910772
  C      -7.759890      7.116140      4.329458
  C      -6.889381      7.582393      5.334845
  C      -5.850590      6.804992      5.820263
  O      -5.006789      7.257662      6.796156
  C      -5.650453      5.482757      5.312694
  C      -4.653916      4.585512      5.822512
  O      -4.651897      3.354720      5.419166
  C      -3.603253      4.903455      6.834084
  C      -6.515477      5.020471      4.292686
  C      -7.550196      5.804220      3.797711
  O      -8.353432      5.304648      2.842190
  C     -11.886282      4.973856      4.524404
  C     -10.869542      5.470513      5.524809
  O     -10.932035      6.627159      5.930530
  C      -9.775354      4.566254      6.029285
  C      -9.024274      5.081152      7.091984
  C      -7.959732      4.387403      7.660518
  O      -7.280002      4.957244      8.675671
  C      -7.598041      3.115402      7.121838
  C      -6.394056      2.453216      7.618388
  O      -5.753560      2.925499      8.582411
  C      -5.843691      1.207018      6.916689
  C      -8.356805      2.593996      6.060622
  C      -9.434161      3.284414      5.511654
  O     -10.061039      2.647667      4.481803
  H      -3.022012     -1.137074     -3.110262
  H      -4.619894     -1.405715     -3.891792
  H      -4.062729     -2.421400     -2.511853
  H      -5.870305      1.085626     -0.232250
  H      -5.127694      1.726014      3.170249
  H      -2.136327     -1.156853      4.433303
  H      -1.082912     -0.081655      3.501130
  H      -1.907547     -1.162856      1.732494
  H      -1.646153     -2.115635     -0.232155
  H      -9.413357      9.166381      5.494705
  H      -8.295790      9.937844      4.347898
  H     -10.018587      9.718009      3.903917
  H      -7.038313      8.579679      5.753725
  H      -5.300738      8.143647      7.078011
  H      -3.007557      5.784989      6.523428
  H      -4.095580      5.212656      7.777230
  H      -6.380196      4.018592      3.889322
  H      -9.002560      6.067170      2.638505
  H     -11.417888      4.882969      3.527288
  H     -12.317465      4.003689      4.815787
  H     -12.687650      5.715654      4.436129
  H      -9.287271      6.066544      7.476534
  H      -6.562353      4.288722      8.910243
  H      -6.067414      1.259870      5.843814
  H      -6.385714      0.327424      7.314819
  H      -8.109230      1.630421      5.616123
  H     -10.681893      3.248240      4.032776
  N      -2.062325      3.352828      4.257250
  H      -1.720946      2.764869      3.491762
  H      -1.258943      3.882577      4.603873
  H      -2.710946      4.028130      3.841863
96
Coordinates from ORCA-job orca E -6661.643981764943
  N      -1.735899      0.711100      5.359242
  Mo     -3.111229      2.054034      6.019826
  N      -4.413658      1.056066      7.113784
  C      -4.042708      0.387140      8.354592
  C      -2.544053      0.172827      8.343871
  N      -1.892220      1.408502      7.819014
  C      -0.504174      1.138017      7.357383
  C      -0.577108      0.282702      6.110499
  C      -1.891167      2.489922      8.849671
  C      -1.818565      3.818980      8.126348
  N      -2.773666      3.729710      7.032916
  H       0.357375      0.386940      5.525988
  H      -0.655625     -0.794911      6.364768
  H      -0.043602      2.107602      7.126347
  H       0.076806      0.661161      8.163576
  H      -2.085059      4.634915      8.817162
  H      -0.797047      4.033109      7.760494
  H      -2.842858      2.434244      9.391255
  H      -1.063362      2.328297      9.559035
  H      -4.553160     -0.589472      8.435908
  H      -4.364039      0.987662      9.224020
  H      -2.290118     -0.650078      7.665912
  H      -2.150223     -0.061177      9.346004
  C      -4.083719     -1.396782     -2.940968
  C      -4.745233     -0.423591     -2.000306
  O      -5.699477      0.253849     -2.381129
  C      -4.261498     -0.264694     -0.584652
  C      -5.012813      0.598999      0.225517
  C      -4.701076      0.845422      1.555543
  O      -5.489950      1.693090      2.255553
  C      -3.549988      0.213210      2.139342
  C      -3.188435      0.450384      3.488793
  O      -3.947752      1.180829      4.266620
  C      -1.965504     -0.082636      4.168048
  C      -2.787203     -0.659180      1.314325
  C      -3.125903     -0.904996     -0.006811
  O      -2.378285     -1.752382     -0.777492
  C      -9.166137      9.267706      4.422810
  C      -8.873599      7.921223      3.826659
  O      -9.602469      7.480317      2.906449
  C      -7.756358      7.114608      4.326200
  C      -6.887094      7.581558      5.332199
  C      -5.848404      6.804683      5.819128
  O      -5.006193      7.257417      6.796217
  C      -5.647396      5.482504      5.312305
  C      -4.650751      4.585892      5.822975
  O      -4.649455      3.355291      5.420497
  C      -3.599609      4.904138      6.834687
  C      -6.511588      5.019086      4.292144
  C      -7.546205      5.802135      3.795777
  O      -8.348830      5.301141      2.840642
  C     -11.886065      4.967665      4.517265
  C     -10.868662      5.466613      5.515858
  O     -10.932918      6.623317      5.921138
  C      -9.773734      4.564223      6.021750
  C      -9.026865      5.079097      7.087470
  C      -7.962963      4.386547      7.658525
  O      -7.288540      4.955175      8.677957
  C      -7.597158      3.116071      7.119165
  C      -6.392342      2.456580      7.616971
  O      -5.756112      2.927885      8.584259
  C      -5.841398      1.208743      6.918229
  C      -8.351814      2.594326      6.055290
  C      -9.428586      3.283551      5.503623
  O     -10.050330      2.647274      4.470500
  H      -3.032256     -1.121803     -3.107810
  H      -4.629854     -1.388514     -3.890472
  H      -4.071117     -2.410310     -2.515635
  H      -5.879786      1.087636     -0.220661
  H      -5.132070      1.718513      3.183275
  H      -2.119780     -1.156994      4.426481
  H      -1.084051     -0.065927      3.494770
  H      -1.913949     -1.164256      1.734207
  H      -1.654459     -2.112384     -0.233319
  H      -9.412317      9.161890      5.490318
  H      -8.296303      9.936950      4.344653
  H     -10.018387      9.713496      3.899744
  H      -7.036420      8.579201      5.750178
  H      -5.301186      8.143069      7.078174
  H      -3.005169      5.786849      6.524994
  H      -4.092703      5.212920      7.777609
  H      -6.375968      4.016781      3.889707
  H      -8.997544      6.063481      2.635163
  H     -11.419232      4.878403      3.519236
  H     -12.313841      3.996023      4.808797
  H     -12.689431      5.707429      4.430374
  H      -9.292983      6.063327      7.472835
  H      -6.572792      4.285734      8.915841
  H      -6.062741      1.260235      5.844946
  H      -6.384855      0.329649      7.315697
  H      -8.100473      1.632006      5.610209
  H     -10.668036      3.248353      4.017821
  N      -2.058807      3.348818      4.257363
  H      -1.719791      2.762798      3.489265
  H      -1.253958      3.876410      4.603842
  H      -2.707715      4.025613      3.844845
96
Coordinates from ORCA-job orca E -6661.644034261801
  N      -1.735885      0.710549      5.363675
  Mo     -3.111460      2.050976      6.021195
  N      -4.413014      1.055180      7.120369
  C      -4.042127      0.380561      8.356700
  C      -2.543586      0.169297      8.343923
  N      -1.893566      1.407055      7.822372
  C      -0.503885      1.138894      7.362864
  C      -0.572530      0.288675      6.112503
  C      -1.896632      2.487660      8.853180
  C      -1.821907      3.816913      8.130900
  N      -2.772860      3.728625      7.034345
  H       0.360309      0.401802      5.527403
  H      -0.643683     -0.790575      6.361115
  H      -0.043693      2.109941      7.137391
  H       0.076182      0.659755      8.168297
  H      -2.090536      4.632262      8.821556
  H      -0.798956      4.031377      7.769008
  H      -2.849573      2.430797      9.392716
  H      -1.070469      2.326342      9.564656
  H      -4.551222     -0.597186      8.433232
  H      -4.363913      0.975219      9.230319
  H      -2.289313     -0.649926      7.661887
  H      -2.147659     -0.068022      9.344506
  C      -4.091700     -1.378566     -2.939320
  C      -4.760703     -0.417603     -1.991489
  O      -5.724439      0.250206     -2.365203
  C      -4.274683     -0.261703     -0.576341
  C      -5.030084      0.593013      0.239216
  C      -4.716236      0.836114      1.569452
  O      -5.509492      1.674968      2.275678
  C      -3.558693      0.210272      2.146557
  C      -3.194395      0.445492      3.496231
  O      -3.952902      1.170260      4.277896
  C      -1.955212     -0.069677      4.160875
  C      -2.791529     -0.652901      1.316466
  C      -3.132605     -0.896178     -0.004560
  O      -2.381991     -1.735943     -0.780571
  C      -9.160689      9.264616      4.405792
  C      -8.867289      7.916870      3.812757
  O      -9.592963      7.475633      2.889887
  C      -7.752861      7.109970      4.317184
  C      -6.885800      7.577428      5.324881
  C      -5.849144      6.800334      5.815601
  O      -5.009023      7.253086      6.794599
  C      -5.647975      5.477442      5.311152
  C      -4.652251      4.581642      5.824655
  O      -4.650472      3.350607      5.423167
  C      -3.600909      4.901183      6.836295
  C      -6.509659      5.013538      4.288967
  C      -7.542359      5.796717      3.788844
  O      -8.343243      5.295334      2.832375
  C     -11.879863      4.966975      4.514327
  C     -10.862084      5.467629      5.511604
  O     -10.926535      6.624945      5.915382
  C      -9.768247      4.565634      6.019741
  C      -9.022669      5.080370      7.086585
  C      -7.959783      4.387435      7.659149
  O      -7.285234      4.955873      8.678719
  C      -7.594613      3.116498      7.121051
  C      -6.390736      2.456662      7.620384
  O      -5.756886      2.925985      8.590191
  C      -5.840036      1.207974      6.922098
  C      -8.348355      2.594613      6.056560
  C      -9.423523      3.284580      5.502818
  O     -10.044504      2.649010      4.468914
  H      -3.042539     -1.093956     -3.104640
  H      -4.638256     -1.368083     -3.888527
  H      -4.070343     -2.394927     -2.521161
  H      -5.901528      1.077607     -0.202697
  H      -5.147803      1.701449      3.201632
  H      -2.078602     -1.151083      4.402892
  H      -1.081224     -0.021126      3.478740
  H      -1.914483     -1.154217      1.732744
  H      -1.653738     -2.092728     -0.240184
  H      -9.410501      9.161745      5.472699
  H      -8.290058      9.933064      4.329728
  H     -10.010499      9.710361      3.878725
  H      -7.034858      8.575898      5.740976
  H      -5.304102      8.138973      7.075591
  H      -3.008519      5.786108      6.529054
  H      -4.096272      5.208781      7.778747
  H      -6.373551      4.010860      3.887653
  H      -8.990103      6.058218      2.624206
  H     -11.415765      4.883968      3.514343
  H     -12.300652      3.991447      4.802702
  H     -12.687186      5.702909      4.432052
  H      -9.288363      6.065051      7.471117
  H      -6.570098      4.286181      8.916896
  H      -6.060017      1.259777      5.848666
  H      -6.384982      0.329061      7.317834
  H      -8.096774      1.631919      5.612639
  H     -10.656840      3.252178      4.011795
  N      -2.056211      3.343191      4.258432
  H      -1.720052      2.763504      3.484307
  H      -1.249792      3.866826      4.607023
  H      -2.705690      4.023521      3.852474
96
Coordinates from ORCA-job orca E -6661.644055363726
  N      -1.736507      0.712014      5.367406
  Mo     -3.113652      2.048752      6.023454
  N      -4.414137      1.052852      7.124259
  C      -4.043285      0.374894      8.358282
  C      -2.544009      0.165285      8.344760
  N      -1.895985      1.404903      7.825537
  C      -0.505499      1.139454      7.366872
  C      -0.571515      0.292090      6.114455
  C      -1.903283      2.484122      8.857413
  C      -1.827956      3.814578      8.137217
  N      -2.774645      3.727280      7.037022
  H       0.360837      0.410531      5.529577
  H      -0.639132     -0.788259      6.359256
  H      -0.046448      2.111810      7.144755
  H       0.074732      0.658775      8.171301
  H      -2.099874      4.628486      8.828345
  H      -0.803757      4.030748      7.779816
  H      -2.857675      2.424975      9.394060
  H      -1.078924      2.323186      9.571158
  H      -4.551468     -0.603473      8.432206
  H      -4.365401      0.966403      9.234132
  H      -2.289817     -0.651569      7.659798
  H      -2.146722     -0.074342      9.344190
  C      -4.100773     -1.376054     -2.938374
  C      -4.776389     -0.425325     -1.984866
  O      -5.749119      0.232739     -2.352588
  C      -4.284079     -0.265611     -0.572356
  C      -5.043510      0.580942      0.248176
  C      -4.724396      0.826166      1.576616
  O      -5.522847      1.655520      2.288934
  C      -3.556967      0.212191      2.146100
  C      -3.188029      0.452307      3.493619
  O      -3.949843      1.168455      4.279213
  C      -1.940036     -0.050415      4.150676
  C      -2.786277     -0.643201      1.311749
  C      -3.132636     -0.889234     -0.007488
  O      -2.378780     -1.721727     -0.787945
  C      -9.153994      9.265876      4.394919
  C      -8.862166      7.917307      3.803289
  O      -9.589692      7.474839      2.882697
  C      -7.749360      7.109146      4.310083
  C      -6.882489      7.577259      5.317384
  C      -5.847481      6.799662      5.810809
  O      -5.007607      7.253003      6.789625
  C      -5.647664      5.475613      5.309240
  C      -4.653312      4.579279      5.825287
  O      -4.651864      3.348039      5.425361
  C      -3.603048      4.899461      6.837699
  C      -6.509393      5.010492      4.287570
  C      -7.540666      5.794082      3.785057
  O      -8.341567      5.290950      2.829496
  C     -11.875795      4.971251      4.514531
  C     -10.854423      5.471568      5.508432
  O     -10.917017      6.629083      5.912021
  C      -9.763665      4.567292      6.018580
  C      -9.020043      5.079834      7.087846
  C      -7.960319      4.384396      7.662956
  O      -7.287978      4.950492      8.685436
  C      -7.595641      3.113362      7.124804
  C      -6.393174      2.452082      7.625798
  O      -5.759567      2.920801      8.595793
  C      -5.841306      1.204638      6.925854
  C      -8.347253      2.593671      6.057744
  C      -9.419544      3.286111      5.501353
  O     -10.037745      2.653210      4.464195
  H      -3.055035     -1.080393     -3.105914
  H      -4.650355     -1.367698     -3.885850
  H      -4.068109     -2.393654     -2.523973
  H      -5.922457      1.056856     -0.188255
  H      -5.155712      1.684852      3.212374
  H      -2.040467     -1.138189      4.373841
  H      -1.067649      0.027185      3.468779
  H      -1.902080     -1.136174      1.722857
  H      -1.644122     -2.071871     -0.251917
  H      -9.402806      9.164430      5.462163
  H      -8.282834      9.933421      4.317065
  H     -10.003873      9.711677      3.868022
  H      -7.030468      8.576824      5.731249
  H      -5.301710      8.139765      7.068872
  H      -3.011715      5.785517      6.531998
  H      -4.100592      5.206106      7.779419
  H      -6.374704      4.006742      3.888694
  H      -8.987307      6.054085      2.618726
  H     -11.415136      4.889854      3.512845
  H     -12.295015      3.995229      4.803288
  H     -12.683710      5.706943      4.435856
  H      -9.285224      6.064492      7.472786
  H      -6.575781      4.278457      8.926105
  H      -6.061348      1.257674      5.852497
  H      -6.385931      0.324952      7.320171
  H      -8.095713      1.631169      5.613405
  H     -10.645154      3.259103      4.004086
  N      -2.056626      3.342109      4.261865
  H      -1.721476      2.767914      3.483273
  H      -1.250084      3.863769      4.612938
  H      -2.706970      4.024790      3.861277
96
Coordinates from ORCA-job orca E -6661.644071771466
  N      -1.737042      0.712145      5.368845
  Mo     -3.115760      2.045852      6.024205
  N      -4.416611      1.049083      7.124517
  C      -4.046130      0.368982      8.357352
  C      -2.546261      0.160080      8.344543
  N      -1.899576      1.401195      7.827250
  C      -0.508376      1.138563      7.369501
  C      -0.571002      0.294193      6.114759
  C      -1.910422      2.478967      8.860363
  C      -1.834616      3.810604      8.142453
  N      -2.777903      3.724422      7.039529
  H       0.361126      0.418723      5.530615
  H      -0.634439     -0.787221      6.356060
  H      -0.050197      2.112181      7.151098
  H       0.071253      0.656288      8.173557
  H      -2.109307      4.622784      8.834663
  H      -0.809341      4.028659      7.789093
  H      -2.866273      2.417834      9.394023
  H      -1.087784      2.317936      9.576147
  H      -4.554082     -0.609618      8.429408
  H      -4.368749      0.958842      9.234176
  H      -2.291231     -0.655412      7.658105
  H      -2.148729     -0.080637      9.343547
  C      -4.100719     -1.376836     -2.939706
  C      -4.781860     -0.433022     -1.983268
  O      -5.764187      0.213374     -2.346042
  C      -4.286416     -0.269412     -0.572060
  C      -5.051444      0.569406      0.251249
  C      -4.730157      0.817404      1.578680
  O      -5.534547      1.638985      2.293283
  C      -3.554948      0.214124      2.144038
  C      -3.183851      0.457024      3.490395
  O      -3.948615      1.166244      4.279328
  C      -1.929351     -0.036401      4.142463
  C      -2.778716     -0.633360      1.306910
  C      -3.127186     -0.882140     -0.011388
  O      -2.368198     -1.707320     -0.794556
  C      -9.149891      9.265285      4.383702
  C      -8.860431      7.914151      3.796640
  O      -9.587311      7.470749      2.875925
  C      -7.748053      7.106529      4.304832
  C      -6.881289      7.575468      5.311880
  C      -5.847315      6.797779      5.807010
  O      -5.007396      7.252305      6.785365
  C      -5.648080      5.472719      5.307356
  C      -4.654789      4.576083      5.825004
  O      -4.653552      3.344164      5.425783
  C      -3.605703      4.896386      6.838102
  C      -6.509771      5.006861      4.285914
  C      -7.540133      5.790645      3.781871
  O      -8.340982      5.287273      2.826192
  C     -11.876928      4.977421      4.524119
  C     -10.851657      5.477884      5.513960
  O     -10.908558      6.637616      5.912189
  C      -9.761309      4.572470      6.023007
  C      -9.014508      5.085215      7.089994
  C      -7.955651      4.388021      7.664669
  O      -7.280538      4.953988      8.685456
  C      -7.594819      3.115235      7.128042
  C      -6.393129      2.451759      7.628474
  O      -5.758042      2.919134      8.598100
  C      -5.843887      1.203207      6.928259
  C      -8.349166      2.595773      6.062718
  C      -9.420647      3.289893      5.506858
  O     -10.041772      2.656951      4.471383
  H      -3.058293     -1.071495     -3.110496
  H      -4.653559     -1.372953     -3.885338
  H      -4.057414     -2.394446     -2.526198
  H      -5.936439      1.036897     -0.182069
  H      -5.164070      1.672932      3.215258
  H      -2.015112     -1.128259      4.351990
  H      -1.057330      0.061118      3.462322
  H      -1.888144     -1.117749      1.714478
  H      -1.628235     -2.050508     -0.261309
  H      -9.400261      9.167646      5.450972
  H      -8.277142      9.930697      4.304943
  H      -9.998103      9.711442      3.854401
  H      -7.028828      8.575667      5.724378
  H      -5.301083      8.139629      7.063268
  H      -3.013790      5.782240      6.532890
  H      -4.104643      5.203768      7.778998
  H      -6.375623      4.002448      3.888456
  H      -8.985990      6.050733      2.614454
  H     -11.419786      4.894272      3.520949
  H     -12.296535      4.002356      4.815418
  H     -12.684110      5.714156      4.447245
  H      -9.277197      6.070916      7.474056
  H      -6.569589      4.280750      8.926258
  H      -6.065550      1.256691      5.855198
  H      -6.389381      0.324406      7.323371
  H      -8.100696      1.631864      5.619589
  H     -10.647872      3.263776      4.010779
  N      -2.055373      3.342731      4.265711
  H      -1.719933      2.773352      3.483723
  H      -1.249241      3.862502      4.620499
  H      -2.705457      4.027916      3.869003
96
Coordinates from ORCA-job orca E -6661.644080348074
  N      -1.736813      0.714958      5.367788
  Mo     -3.117757      2.045049      6.023180
  N      -4.419590      1.045191      7.119883
  C      -4.049962      0.361967      8.351444
  C      -2.549522      0.154659      8.341076
  N      -1.904043      1.397949      7.827298
  C      -0.511931      1.139005      7.371138
  C      -0.570448      0.298363      6.113472
  C      -1.918791      2.473407      8.862696
  C      -1.842916      3.806925      8.148405
  N      -2.782710      3.722165      7.042905
  H       0.361868      0.429317      5.530859
  H      -0.629787     -0.784065      6.351039
  H      -0.054594      2.113973      7.157199
  H       0.066523      0.654602      8.174885
  H      -2.120951      4.616509      8.842445
  H      -0.816698      4.027857      7.799357
  H      -2.876285      2.409848      9.392972
  H      -1.098037      2.311696      9.580466
  H      -4.557132     -0.617263      8.420068
  H      -4.374424      0.949381      9.229136
  H      -2.292193     -0.659161      7.653372
  H      -2.153125     -0.087336      9.340138
  C      -4.095429     -1.387735     -2.939885
  C      -4.785761     -0.452090     -1.982122
  O      -5.774357      0.185231     -2.343664
  C      -4.287493     -0.280395     -0.572596
  C      -5.058411      0.552256      0.251389
  C      -4.735213      0.806390      1.577317
  O      -5.545800      1.621431      2.291977
  C      -3.552401      0.215328      2.140210
  C      -3.179362      0.463115      3.484961
  O      -3.946819      1.167872      4.275526
  C      -1.920196     -0.022692      4.134317
  C      -2.770180     -0.625579      1.302070
  C      -3.120332     -0.880090     -0.014766
  O      -2.355593     -1.698807     -0.799066
  C      -9.148856      9.265292      4.381561
  C      -8.859870      7.913987      3.794448
  O      -9.587921      7.470410      2.874565
  C      -7.747034      7.106724      4.301725
  C      -6.880157      7.575544      5.308910
  C      -5.846573      6.797720      5.804186
  O      -5.006641      7.252519      6.782553
  C      -5.647477      5.472355      5.304795
  C      -4.655625      4.575047      5.823497
  O      -4.654523      3.342589      5.423768
  C      -3.608604      4.894620      6.838457
  C      -6.508910      5.006930      4.282878
  C      -7.539028      5.790920      3.778757
  O      -8.340178      5.287699      2.823116
  C     -11.877359      4.987253      4.534722
  C     -10.848669      5.486631      5.521508
  O     -10.902897      6.646516      5.919752
  C      -9.759399      4.579088      6.028885
  C      -9.009095      5.090563      7.094049
  C      -7.950704      4.390920      7.666720
  O      -7.271729      4.955927      8.685478
  C      -7.594182      3.116972      7.129888
  C      -6.393731      2.450008      7.628985
  O      -5.756362      2.915167      8.598210
  C      -5.846991      1.201928      6.926190
  C      -8.352071      2.599047      6.066274
  C      -9.423074      3.295531      5.512583
  O     -10.048503      2.663510      4.479025
  H      -3.056600     -1.070976     -3.111785
  H      -4.649510     -1.389521     -3.884782
  H      -4.040650     -2.405026     -2.526946
  H      -5.949592      1.009704     -0.179875
  H      -5.172100      1.662928      3.212445
  H      -1.996743     -1.117312      4.333372
  H      -1.047249      0.088901      3.457213
  H      -1.872850     -1.099672      1.706909
  H      -1.610090     -2.033299     -0.268041
  H      -9.400719      9.167353      5.448483
  H      -8.275516      9.930034      4.304154
  H      -9.996108      9.712369      3.851506
  H      -7.027814      8.575594      5.721660
  H      -5.300557      8.139712      7.060538
  H      -3.014786      5.779376      6.533488
  H      -4.108835      5.203558      7.778193
  H      -6.374994      4.002346      3.885729
  H      -8.986316      6.050668      2.612966
  H     -11.423733      4.905228      3.529918
  H     -12.296343      4.012056      4.826366
  H     -12.684640      5.724290      4.461614
  H      -9.268712      6.077080      7.478080
  H      -6.561415      4.281585      8.924716
  H      -6.070361      1.257611      5.853532
  H      -6.392941      0.323292      7.320985
  H      -8.107498      1.634051      5.623313
  H     -10.655463      3.271071      4.020546
  N      -2.052337      3.348672      4.270317
  H      -1.714171      2.783598      3.486460
  H      -1.248136      3.867908      4.630173
  H      -2.702139      4.035152      3.875515
96
Coordinates from ORCA-job orca E -6661.644085119819
  N      -1.735834      0.718290      5.366674
  Mo     -3.118634      2.046100      6.022221
  N      -4.420575      1.042584      7.115171
  C      -4.051358      0.356952      8.345837
  C      -2.550609      0.151851      8.337548
  N      -1.906162      1.397001      7.826848
  C      -0.513318      1.140944      7.371895
  C      -0.569325      0.302475      6.112510
  C      -1.923411      2.470589      8.864263
  C      -1.848197      3.805669      8.152730
  N      -2.786269      3.721527      7.046017
  H       0.363177      0.436765      5.530872
  H      -0.626429     -0.780413      6.348251
  H      -0.056787      2.116763      7.160309
  H       0.064592      0.655457      8.175370
  H      -2.128601      4.613306      8.848124
  H      -0.821724      4.029078      7.805871
  H      -2.881789      2.405272      9.392739
  H      -1.103592      2.308302      9.582902
  H      -4.557145     -0.623197      8.411393
  H      -4.377923      0.942143      9.224125
  H      -2.290934     -0.660620      7.649139
  H      -2.155618     -0.091054      9.336915
  C      -4.097248     -1.398548     -2.937999
  C      -4.788820     -0.463276     -1.980830
  O      -5.783856      0.165376     -2.339732
  C      -4.288226     -0.286928     -0.572599
  C      -5.061517      0.542940      0.251924
  C      -4.736459      0.800937      1.576702
  O      -5.549647      1.612527      2.292055
  C      -3.549644      0.216457      2.137892
  C      -3.175191      0.467309      3.481451
  O      -3.943122      1.172074      4.271864
  C      -1.915447     -0.016162      4.130965
  C      -2.765191     -0.621831      1.299195
  C      -3.116857     -0.879895     -0.016518
  O      -2.349629     -1.695715     -0.801374
  C      -9.149921      9.266247      4.383346
  C      -8.861051      7.914996      3.796065
  O      -9.590295      7.470773      2.877441
  C      -7.747387      7.108189      4.302177
  C      -6.879912      7.577013      5.308903
  C      -5.846151      6.799146      5.803694
  O      -5.005804      7.253979      6.781672
  C      -5.647389      5.473679      5.304377
  C      -4.656064      4.576037      5.823145
  O      -4.655005      3.343568      5.422804
  C      -3.610008      4.895068      6.839225
  C      -6.509223      5.008417      4.282686
  C      -7.539548      5.792443      3.779118
  O      -8.341233      5.289182      2.823960
  C     -11.874113      4.994766      4.535749
  C     -10.845871      5.491093      5.524536
  O     -10.897679      6.650944      5.923086
  C      -9.757747      4.581566      6.030633
  C      -9.007009      5.090523      7.096698
  C      -7.949480      4.388784      7.668297
  O      -7.270008      4.951326      8.688079
  C      -7.594097      3.115470      7.129272
  C      -6.394347      2.446717      7.627512
  O      -5.756864      2.909999      8.597552
  C      -5.848148      1.199740      6.922606
  C      -8.352427      2.600048      6.064812
  C      -9.422764      3.298483      5.512315
  O     -10.048446      2.668828      4.477455
  H      -3.061067     -1.076399     -3.115514
  H      -4.655373     -1.407069     -3.880469
  H      -4.034958     -2.413970     -2.521569
  H      -5.956132      0.995012     -0.177839
  H      -5.173676      1.658070      3.211381
  H      -1.990328     -1.111581      4.326276
  H      -1.041125      0.099565      3.456216
  H      -1.864251     -1.090551      1.702335
  H      -1.601121     -2.025524     -0.271670
  H      -9.403366      9.167396      5.449822
  H      -8.276215      9.930602      4.307422
  H      -9.996414      9.713967      3.852635
  H      -7.027481      8.576989      5.721815
  H      -5.299858      8.141057      7.059859
  H      -3.014398      5.778362      6.533227
  H      -4.110189      5.206124      7.778151
  H      -6.375621      4.003726      3.885719
  H      -8.988113      6.051816      2.614796
  H     -11.419092      4.912831      3.531634
  H     -12.295847      4.020346      4.826010
  H     -12.679767      5.733545      4.462327
  H      -9.265635      6.076709      7.482167
  H      -6.561050      4.275365      8.926751
  H      -6.072105      1.257121      5.850154
  H      -6.393755      0.320580      7.316664
  H      -8.108902      1.635578      5.620140
  H     -10.656273      3.277130      4.021109
  N      -2.049574      3.355289      4.274355
  H      -1.708032      2.792083      3.490651
  H      -1.247508      3.875279      4.637849
  H      -2.699208      4.041453      3.878796
96
Coordinates from ORCA-job orca E -6661.644090434988
  N      -1.734932      0.721239      5.365596
  Mo     -3.118911      2.047576      6.022182
  N      -4.420959      1.040607      7.111286
  C      -4.052005      0.352433      8.340857
  C      -2.551201      0.149367      8.333956
  N      -1.907388      1.396184      7.826579
  C      -0.513820      1.142533      7.372467
  C      -0.567953      0.306181      6.111387
  C      -1.926455      2.467838      8.866095
  C      -1.851755      3.804385      8.157102
  N      -2.788872      3.721208      7.049639
  H       0.364592      0.442802      5.530342
  H      -0.623304     -0.777115      6.345516
  H      -0.057930      2.119039      7.162776
  H       0.063823      0.656173      8.175567
  H      -2.133705      4.610297      8.853905
  H      -0.825227      4.029777      7.811558
  H      -2.885357      2.401172      9.393566
  H      -1.107169      2.304725      9.585122
  H      -4.556489     -0.628617      8.403234
  H      -4.380454      0.935255      9.219954
  H      -2.289235     -0.661601      7.644709
  H      -2.157657     -0.094813      9.333625
  C      -4.099048     -1.407784     -2.936422
  C      -4.792982     -0.474484     -1.979054
  O      -5.790816      0.150151     -2.337094
  C      -4.290115     -0.293686     -0.572115
  C      -5.064808      0.534807      0.252320
  C      -4.738176      0.796529      1.576088
  O      -5.552904      1.605996      2.291754
  C      -3.548522      0.217233      2.136206
  C      -3.172762      0.470840      3.478978
  O      -3.940487      1.176843      4.268270
  C      -1.912562     -0.011283      4.128404
  C      -2.762605     -0.619851      1.297561
  C      -3.115437     -0.881326     -0.017137
  O      -2.346195     -1.695202     -0.802061
  C      -9.151067      9.267116      4.385318
  C      -8.861324      7.916247      3.797495
  O      -9.589603      7.472534      2.877751
  C      -7.747325      7.109852      4.303184
  C      -6.880278      7.578293      5.310607
  C      -5.846433      6.800416      5.805266
  O      -5.006337      7.255112      6.783569
  C      -5.647271      5.475160      5.305463
  C      -4.656196      4.577446      5.824128
  O      -4.654961      3.345140      5.422759
  C      -3.610682      4.895861      6.841267
  C      -6.508501      5.010480      4.282975
  C      -7.538696      5.794580      3.779287
  O      -8.339367      5.291968      2.822963
  C     -11.874509      4.998893      4.537981
  C     -10.844403      5.493949      5.525480
  O     -10.895292      6.653419      5.925204
  C      -9.756296      4.583449      6.029991
  C      -9.005271      5.090926      7.096610
  C      -7.948037      4.388158      7.667502
  O      -7.268818      4.949023      8.688333
  C      -7.592997      3.115402      7.126883
  C      -6.393705      2.445407      7.624541
  O      -5.756980      2.906430      8.596249
  C      -5.848510      1.198540      6.918782
  C      -8.351416      2.601527      6.061793
  C      -9.421680      3.300805      5.510207
  O     -10.047119      2.672305      4.474536
  H      -3.064832     -1.080911     -3.116819
  H      -4.659312     -1.420410     -3.877590
  H      -4.030950     -2.422247     -2.518600
  H      -5.961996      0.982713     -0.176502
  H      -5.174797      1.655539      3.209981
  H      -1.985984     -1.107232      4.320563
  H      -1.037706      0.107624      3.454821
  H      -1.859132     -1.084471      1.699811
  H      -1.595430     -2.021246     -0.273200
  H      -9.408401      9.166740      5.450745
  H      -8.276757      9.931090      4.313334
  H      -9.995617      9.715973      3.852451
  H      -7.028167      8.578050      5.723975
  H      -5.300883      8.141922      7.062118
  H      -3.013321      5.777779      6.534347
  H      -4.110631      5.209021      7.779512
  H      -6.374320      4.006055      3.885434
  H      -8.986183      6.054620      2.613691
  H     -11.420698      4.916160      3.533374
  H     -12.297494      4.025203      4.828988
  H     -12.679204      5.738803      4.465373
  H      -9.263637      6.076752      7.483193
  H      -6.560786      4.272031      8.926796
  H      -6.072378      1.256922      5.846365
  H      -6.394495      0.319337      7.312214
  H      -8.108108      1.637571      5.615829
  H     -10.656181      3.280430      4.019640
  N      -2.046698      3.361730      4.278549
  H      -1.701616      2.799742      3.495533
  H      -1.246739      3.882928      4.644949
  H      -2.696432      4.046899      3.881418
96
Coordinates from ORCA-job orca E -6661.644093490576
  N      -1.733788      0.725454      5.364331
  Mo     -3.118893      2.050240      6.022428
  N      -4.420738      1.038658      7.106607
  C      -4.051851      0.346840      8.334298
  C      -2.550892      0.146672      8.328659
  N      -1.908112      1.395822      7.825992
  C      -0.513636      1.145305      7.372681
  C      -0.565520      0.311988      6.109290
  C      -1.929711      2.464511      8.868487
  C      -1.855960      3.803051      8.163038
  N      -2.791922      3.721293      7.054548
  H       0.366622      0.452017      5.528454
  H      -0.618037     -0.771975      6.340932
  H      -0.058806      2.122840      7.165571
  H       0.063974      0.657814      8.175053
  H      -2.139837      4.606704      8.861683
  H      -0.829485      4.030988      7.818961
  H      -2.889109      2.395589      9.394867
  H      -1.110967      2.300338      9.587859
  H      -4.554463     -0.635456      8.392338
  H      -4.382658      0.926168      9.214793
  H      -2.285910     -0.661931      7.637897
  H      -2.158998     -0.099624      9.328530
  C      -4.103335     -1.420042     -2.932512
  C      -4.799547     -0.487976     -1.975620
  O      -5.800778      0.131610     -2.332840
  C      -4.294073     -0.301664     -0.570324
  C      -5.069920      0.525923      0.253730
  C      -4.741332      0.792222      1.576190
  O      -5.557463      1.599918      2.292010
  C      -3.548567      0.218606      2.135078
  C      -3.170841      0.475878      3.476842
  O      -3.937962      1.183450      4.264770
  C      -1.909446     -0.004458      4.125234
  C      -2.761435     -0.617795      1.296812
  C      -3.115835     -0.883539     -0.016525
  O      -2.344903     -1.695874     -0.801366
  C      -9.152632      9.268026      4.388788
  C      -8.859614      7.919373      3.797507
  O      -9.587396      7.476171      2.877000
  C      -7.746193      7.112730      4.303678
  C      -6.880687      7.580181      5.312994
  C      -5.847167      6.802147      5.808063
  O      -5.008164      7.256225      6.787625
  C      -5.646973      5.477418      5.307252
  C      -4.656460      4.579645      5.826290
  O      -4.654279      3.347840      5.423089
  C      -3.611962      4.897124      6.845186
  C      -6.506567      5.013786      4.282852
  C      -7.536271      5.798070      3.778517
  O      -8.335371      5.296112      2.820612
  C     -11.871361      5.003542      4.536065
  C     -10.842234      5.496335      5.525686
  O     -10.893851      6.654674      5.928581
  C      -9.754459      4.584723      6.028796
  C      -9.003888      5.089725      7.096953
  C      -7.947045      4.385606      7.666893
  O      -7.268354      4.943956      8.689428
  C      -7.591979      3.113944      7.123675
  C      -6.393688      2.442138      7.621212
  O      -5.757899      2.900753      8.594709
  C      -5.848270      1.196560      6.913404
  C      -8.349976      2.602488      6.057164
  C      -9.419995      3.303033      5.506656
  O     -10.045353      2.676423      4.469865
  H      -3.071255     -1.088332     -3.116366
  H      -4.665922     -1.437785     -3.872207
  H      -4.028968     -2.433076     -2.512366
  H      -5.969803      0.969339     -0.174147
  H      -5.176811      1.654287      3.208850
  H      -1.979587     -1.101162      4.313216
  H      -1.035039      0.119340      3.451850
  H      -1.855433     -1.078076      1.698357
  H      -1.591818     -2.017983     -0.273392
  H      -9.415247      9.163185      5.452529
  H      -8.278493      9.932839      4.323672
  H      -9.995048      9.718282      3.853713
  H      -7.029277      8.579514      5.727144
  H      -5.303538      8.142560      7.066819
  H      -3.012882      5.777871      6.537936
  H      -4.111890      5.211827      7.782791
  H      -6.371449      4.009806      3.884464
  H      -8.982548      6.058513      2.611527
  H     -11.416593      4.923606      3.531654
  H     -12.294131      4.028882      4.824148
  H     -12.676267      5.743320      4.464615
  H      -9.262198      6.074828      7.485395
  H      -6.560913      4.265951      8.926872
  H      -6.071481      1.256696      5.840970
  H      -6.394216      0.316526      7.304966
  H      -8.106690      1.639440      5.609258
  H     -10.655775      3.284628      4.016912
  N      -2.043247      3.369976      4.283587
  H      -1.693993      2.809436      3.501419
  H      -1.245745      3.892699      4.653132
  H      -2.693265      4.053732      3.884501
96
Coordinates from ORCA-job orca E -6661.644095454183
  N      -1.733021      0.727564      5.363684
  Mo     -3.118677      2.051919      6.022189
  N      -4.420372      1.038245      7.104259
  C      -4.051611      0.344752      8.330995
  C      -2.550511      0.145757      8.325891
  N      -1.908254      1.395996      7.825363
  C      -0.513387      1.146762      7.372511
  C      -0.564017      0.315122      6.108009
  C      -1.931153      2.463147      8.869251
  C      -1.857753      3.802599      8.165586
  N      -2.793154      3.721648      7.056516
  H       0.367794      0.457389      5.527215
  H      -0.614735     -0.769299      6.338018
  H      -0.059101      2.124878      7.166922
  H       0.064066      0.658637      8.174594
  H      -2.142454      4.605301      8.864979
  H      -0.831275      4.031479      7.822177
  H      -2.890819      2.392850      9.394931
  H      -1.112744      2.298397      9.588869
  H      -4.553554     -0.637979      8.387204
  H      -4.383302      0.922629      9.212130
  H      -2.284212     -0.661713      7.634346
  H      -2.159259     -0.101558      9.325782
  C      -4.105698     -1.426528     -2.930344
  C      -4.803063     -0.495259     -1.973538
  O      -5.805805      0.122077     -2.330368
  C      -4.296283     -0.306313     -0.569047
  C      -5.072561      0.520947      0.254870
  C      -4.742886      0.789403      1.576608
  O      -5.559701      1.596355      2.292573
  C      -3.548528      0.218389      2.134676
  C      -3.169792      0.477854      3.475725
  O      -3.936640      1.186100      4.263063
  C      -1.907142     -0.000284      4.123243
  C      -2.760938     -0.617724      1.296616
  C      -3.116360     -0.885554     -0.015962
  O      -2.345060     -1.697466     -0.800851
  C      -9.153368      9.269059      4.390810
  C      -8.859714      7.920772      3.799075
  O      -9.586406      7.478218      2.877355
  C      -7.746115      7.114322      4.305058
  C      -6.881568      7.581172      5.315437
  C      -5.848199      6.803079      5.810613
  O      -5.010170      7.256374      6.791380
  C      -5.647091      5.478874      5.308745
  C      -4.656869      4.581061      5.828025
  O      -4.653810      3.349584      5.423718
  C      -3.612920      4.897835      6.847752
  C      -6.505626      5.015894      4.283070
  C      -7.535196      5.800254      3.778667
  O      -8.333317      5.298971      2.819610
  C     -11.869280      5.006191      4.534137
  C     -10.840538      5.497716      5.524764
  O     -10.892525      6.655431      5.929431
  C      -9.753408      4.585236      6.027668
  C      -9.003620      5.088691      7.097091
  C      -7.947315      4.383718      7.666929
  O      -7.269152      4.940611      8.690613
  C      -7.591976      3.112743      7.122273
  C      -6.394129      2.440228      7.619784
  O      -5.759181      2.897397      8.594473
  C      -5.847940      1.195662      6.910724
  C      -8.349252      2.602767      6.054538
  C      -9.418752      3.304198      5.504098
  O     -10.043001      2.679282      4.465656
  H      -3.074511     -1.092660     -3.115310
  H      -4.669012     -1.446108     -3.869554
  H      -4.028690     -2.439077     -2.509556
  H      -5.973704      0.962282     -0.172495
  H      -5.177849      1.652684      3.208762
  H      -1.973959     -1.097564      4.308921
  H      -1.033587      0.127196      3.449319
  H      -1.853813     -1.076065      1.697821
  H      -1.590907     -2.017821     -0.273334
  H      -9.418938      9.163000      5.453709
  H      -8.278828      9.933590      4.328838
  H      -9.994221      9.720235      3.854057
  H      -7.030956      8.579999      5.730499
  H      -5.306093      8.142305      7.071255
  H      -3.013397      5.778461      6.540996
  H      -4.112831      5.212178      7.785429
  H      -6.369817      4.012353      3.883873
  H      -8.980501      6.061477      2.610775
  H     -11.414121      4.927596      3.529813
  H     -12.291969      4.031087      4.820799
  H     -12.674244      5.745951      4.463297
  H      -9.262077      6.073312      7.486626
  H      -6.562059      4.261940      8.927574
  H      -6.070814      1.256610      5.838284
  H      -6.393470      0.314925      7.301238
  H      -8.105607      1.640404      5.605401
  H     -10.652645      3.288318      4.012781
  N      -2.042074      3.373446      4.285062
  H      -1.691249      2.813589      3.503120
  H      -1.245409      3.896634      4.655757
  H      -2.691993      4.056845      3.885201
96
Coordinates from ORCA-job orca E -6661.644094569911
  N      -1.730247      0.731677      5.362421
  Mo     -3.117132      2.054899      6.021553
  N      -4.419348      1.037466      7.099083
  C      -4.051548      0.340945      8.324360
  C      -2.550167      0.143390      8.320789
  N      -1.908473      1.395633      7.824472
  C      -0.512756      1.148902      7.372832
  C      -0.560631      0.320284      6.106280
  C      -1.933978      2.459878      8.871118
  C      -1.860838      3.801165      8.171005
  N      -2.794641      3.722109      7.060303
  H       0.371148      0.466204      5.526310
  H      -0.608834     -0.764924      6.333285
  H      -0.059472      2.128142      7.170294
  H       0.064199      0.659633      8.174579
  H      -2.147280      4.601979      8.871842
  H      -0.834096      4.031717      7.829515
  H      -2.894314      2.387020      9.395191
  H      -1.116451      2.293980      9.591488
  H      -4.552745     -0.642328      8.377370
  H      -4.384788      0.916368      9.206536
  H      -2.281810     -0.661989      7.627621
  H      -2.160245     -0.106113      9.320674
  C      -4.113131     -1.437840     -2.925303
  C      -4.809943     -0.505425     -1.969222
  O      -5.814486      0.109372     -2.325356
  C      -4.300489     -0.312227     -0.566217
  C      -5.076096      0.516195      0.257114
  C      -4.744008      0.788617      1.577431
  O      -5.560779      1.596212      2.292808
  C      -3.547633      0.220512      2.134392
  C      -3.166180      0.483745      3.474012
  O      -3.931030      1.194001      4.261222
  C      -1.902233      0.007198      4.119986
  C      -2.760856     -0.616954      1.296992
  C      -3.118696     -0.888649     -0.014098
  O      -2.348216     -1.701752     -0.798526
  C      -9.152578      9.271308      4.391631
  C      -8.856107      7.924544      3.797934
  O      -9.580173      7.483116      2.873571
  C      -7.743114      7.118041      4.305044
  C      -6.881576      7.583317      5.318681
  C      -5.849038      6.804871      5.814918
  O      -5.013661      7.256543      6.798714
  C      -5.645796      5.481789      5.310834
  C      -4.656404      4.583629      5.830833
  O      -4.651671      3.352867      5.424241
  C      -3.614247      4.898744      6.852881
  C      -6.501406      5.020333      4.281938
  C      -7.530004      5.805179      3.776401
  O      -8.325181      5.305634      2.813985
  C     -11.871009      5.005980      4.534528
  C     -10.842081      5.496468      5.525461
  O     -10.894287      6.653653      5.931691
  C      -9.754151      4.583827      6.026405
  C      -9.004750      5.085764      7.096789
  C      -7.948185      4.380381      7.665582
  O      -7.270464      4.935765      8.690386
  C      -7.592090      3.110509      7.118727
  C      -6.394297      2.437450      7.615593
  O      -5.760674      2.892190      8.592240
  C      -5.846863      1.194555      6.904469
  C      -8.348790      2.602139      6.049807
  C      -9.418549      3.304012      5.500355
  O     -10.041945      2.680721      4.460454
  H      -3.082816     -1.102755     -3.112980
  H      -4.678172     -1.460227     -3.863412
  H      -4.033667     -2.449348     -2.502495
  H      -5.978705      0.955200     -0.169561
  H      -5.176852      1.655940      3.207918
  H      -1.965220     -1.090851      4.302402
  H      -1.029698      0.139329      3.445434
  H      -1.852433     -1.073181      1.697684
  H      -1.592717     -2.020026     -0.271659
  H      -9.424004      9.161889      5.452750
  H      -8.277852      9.936142      4.336476
  H      -9.990650      9.723944      3.851751
  H      -7.032761      8.581144      5.735500
  H      -5.310721      8.141739      7.079720
  H      -3.014167      5.779782      6.548340
  H      -4.115125      5.211356      7.790574
  H      -6.363952      4.017685      3.881060
  H      -8.972016      6.068489      2.604999
  H     -11.416309      4.929148      3.529858
  H     -12.292901      4.030167      4.819939
  H     -12.676450      5.745354      4.465141
  H      -9.263952      6.069444      7.488220
  H      -6.562979      4.256878      8.926058
  H      -6.068802      1.257214      5.831940
  H      -6.392159      0.312734      7.292851
  H      -8.104464      1.640758      5.598934
  H     -10.651296      3.290409      4.008064
  N      -2.038227      3.379979      4.288712
  H      -1.684658      2.821461      3.507050
  H      -1.243005      3.903645      4.661877
  H      -2.687700      4.063164      3.887742
96
Coordinates from ORCA-job orca E -6661.644067179317
  N      -1.725381      0.741804      5.358722
  Mo     -3.113333      2.062964      6.022278
  N      -4.414717      1.037476      7.092306
  C      -4.047154      0.335470      8.314297
  C      -2.545132      0.140470      8.311004
  N      -1.905223      1.396677      7.822127
  C      -0.508558      1.155125      7.370185
  C      -0.552970      0.332880      6.099466
  C      -1.934007      2.454761      8.874592
  C      -1.862788      3.799782      8.181668
  N      -2.795603      3.724882      7.069309
  H       0.377697      0.486185      5.519536
  H      -0.595553     -0.753997      6.320093
  H      -0.058027      2.136835      7.173191
  H       0.069170      0.663784      8.170130
  H      -2.151161      4.596833      8.885955
  H      -0.836193      4.033441      7.841912
  H      -2.894466      2.376368      9.397582
  H      -1.116722      2.286574      9.594785
  H      -4.546915     -0.648769      8.362257
  H      -4.381855      0.906234      9.199042
  H      -2.274123     -0.660538      7.613844
  H      -2.155973     -0.113779      9.310045
  C      -4.134363     -1.467083     -2.912140
  C      -4.830794     -0.532707     -1.957673
  O      -5.838764      0.077008     -2.312942
  C      -4.315642     -0.329518     -0.558086
  C      -5.090258      0.501322      0.263666
  C      -4.753091      0.783087      1.580716
  O      -5.570335      1.592109      2.294252
  C      -3.551730      0.222504      2.135341
  C      -3.163939      0.494995      3.471685
  O      -3.925622      1.207227      4.259344
  C      -1.895902      0.023085      4.113125
  C      -2.766304     -0.617826      1.299695
  C      -3.129419     -0.898873     -0.007932
  O      -2.360343     -1.714577     -0.790973
  C      -9.163328      9.272441      4.419395
  C      -8.862033      7.929483      3.819706
  O      -9.585513      7.489189      2.894249
  C      -7.747929      7.123424      4.324845
  C      -6.888875      7.586184      5.341660
  C      -5.855102      6.808069      5.835610
  O      -5.021447      7.257136      6.822115
  C      -5.647848      5.487809      5.325572
  C      -4.657323      4.589814      5.843281
  O      -4.648464      3.361047      5.430838
  C      -3.616980      4.901607      6.868147
  C      -6.501330      5.028618      4.293743
  C      -7.531279      5.813199      3.790644
  O      -8.324334      5.316139      2.825162
  C     -11.850734      5.010577      4.497418
  C     -10.826745      5.499138      5.494363
  O     -10.879935      6.656138      5.901229
  C      -9.741936      4.585153      5.999794
  C      -8.997891      5.085263      7.074730
  C      -7.945535      4.378160      7.649126
  O      -7.272868      4.931848      8.678200
  C      -7.588140      3.107991      7.103438
  C      -6.393943      2.432778      7.606066
  O      -5.764707      2.885267      8.586512
  C      -5.842183      1.191890      6.894498
  C      -8.339261      2.601616      6.029583
  C      -9.404808      3.305433      5.474298
  O     -10.023227      2.683537      4.430648
  H      -3.105841     -1.129157     -3.104817
  H      -4.702428     -1.495191     -3.848278
  H      -4.049632     -2.476493     -2.485366
  H      -5.996269      0.934609     -0.161700
  H      -5.182041      1.659885      3.206976
  H      -1.949037     -1.076316      4.290268
  H      -1.027492      0.164681      3.434762
  H      -1.854870     -1.068762      1.699573
  H      -1.601801     -2.027775     -0.265387
  H      -9.440998      9.155661      5.478212
  H      -8.289590      9.939221      4.373952
  H      -9.999127      9.726993      3.877547
  H      -7.043010      8.581755      5.762828
  H      -5.320508      8.140465      7.106924
  H      -3.017762      5.784959      6.568596
  H      -4.118570      5.208321      7.807386
  H      -6.361227      4.027920      3.888837
  H      -8.972599      6.078778      2.619008
  H     -11.391183      4.935301      3.494776
  H     -12.273539      4.034067      4.779074
  H     -12.655866      5.749997      4.425046
  H      -9.258313      6.068791      7.465847
  H      -6.567186      4.251762      8.916799
  H      -6.061451      1.255335      5.821465
  H      -6.386605      0.308210      7.279890
  H      -8.093384      1.640309      5.579339
  H     -10.627579      3.294842      3.973727
  N      -2.033953      3.394598      4.296061
  H      -1.676527      2.838503      3.514413
  H      -1.240740      3.919355      4.672125
  H      -2.683419      4.077186      3.893977
96
Coordinates from ORCA-job orca E -6661.644081367330
  N      -1.730424      0.738045      5.357659
  Mo     -3.117455      2.060237      6.019863
  N      -4.419288      1.038678      7.093973
  C      -4.051346      0.338766      8.317175
  C      -2.549498      0.141926      8.313165
  N      -1.909049      1.396598      7.820835
  C      -0.513061      1.153256      7.368395
  C      -0.559193      0.328125      6.099628
  C      -1.936046      2.457341      8.870910
  C      -1.863781      3.800827      8.175042
  N      -2.796917      3.724557      7.063248
  H       0.371978      0.478575      5.519694
  H      -0.603985     -0.758031      6.323044
  H      -0.061764      2.134100      7.169026
  H       0.064761      0.662934      8.168935
  H      -2.151082      4.599533      8.877906
  H      -0.836948      4.032799      7.834799
  H      -2.896400      2.381274      9.394413
  H      -1.118615      2.290055      9.591122
  H      -4.552308     -0.644726      8.367889
  H      -4.384424      0.911689      9.201081
  H      -2.280650     -0.660861      7.617136
  H      -2.159181     -0.110642      9.312099
  C      -4.106033     -1.463646     -2.925288
  C      -4.808126     -0.532650     -1.971677
  O      -5.817902      0.073130     -2.328574
  C      -4.299369     -0.331845     -0.569424
  C      -5.080317      0.493731      0.251819
  C      -4.749188      0.772880      1.570932
  O      -5.571843      1.577068      2.283700
  C      -3.548067      0.215096      2.128730
  C      -3.167033      0.485610      3.467055
  O      -3.936585      1.191187      4.253667
  C      -1.900392      0.016205      4.113475
  C      -2.756248     -0.619756      1.293607
  C      -3.113378     -0.898431     -0.016265
  O      -2.338304     -1.709266     -0.798475
  C      -9.156904      9.276118      4.403570
  C      -8.858147      7.931426      3.806471
  O      -9.580891      7.491657      2.880299
  C      -7.745509      7.124259      4.313415
  C      -6.885596      7.587681      5.329231
  C      -5.853042      6.808834      5.824701
  O      -5.018912      7.258531      6.810459
  C      -5.648054      5.487246      5.317323
  C      -4.658603      4.588544      5.836243
  O      -4.652383      3.358768      5.426813
  C      -3.617609      4.901258      6.859909
  C      -6.502434      5.027333      4.286688
  C      -7.531196      5.812581      3.782123
  O      -8.325604      5.314450      2.818273
  C     -11.863511      5.019121      4.530273
  C     -10.838754      5.504142      5.528164
  O     -10.892715      6.659067      5.940688
  C      -9.751743      4.589226      6.026960
  C      -9.005487      5.085588      7.102080
  C      -7.950546      4.377301      7.670209
  O      -7.275977      4.927146      8.700119
  C      -7.592860      3.110224      7.117817
  C      -6.396243      2.434866      7.614466
  O      -5.763931      2.885966      8.593579
  C      -5.846930      1.195052      6.899278
  C      -8.346430      2.607409      6.044016
  C      -9.414433      3.312291      5.494914
  O     -10.035262      2.694315      4.450278
  H      -3.077980     -1.122447     -3.114454
  H      -4.671298     -1.492308     -3.863102
  H      -4.019732     -2.473410     -2.499606
  H      -5.986252      0.924963     -0.175735
  H      -5.187735      1.642921      3.198302
  H      -1.955497     -1.082625      4.294214
  H      -1.029523      0.154413      3.437710
  H      -1.844393     -1.068246      1.695291
  H      -1.580462     -2.020899     -0.270981
  H      -9.432768      9.162524      5.463168
  H      -8.282176      9.941420      4.354731
  H      -9.992892      9.730597      3.861980
  H      -7.038097      8.584341      5.748387
  H      -5.316620      8.142883      7.093472
  H      -3.018236      5.784051      6.559132
  H      -4.119267      5.209520      7.798665
  H      -6.364119      4.025541      3.883910
  H      -8.973542      6.077118      2.611343
  H     -11.405312      4.949579      3.526635
  H     -12.284848      4.040754      4.807631
  H     -12.669709      5.757874      4.462998
  H      -9.266148      6.067009      7.498247
  H      -6.569266      4.246880      8.934443
  H      -6.068520      1.260758      5.826826
  H      -6.391467      0.311371      7.284525
  H      -8.100769      1.648288      5.589005
  H     -10.641990      3.306977      3.998316
  N      -2.039020      3.388551      4.290922
  H      -1.684500      2.831438      3.508670
  H      -1.244229      3.912054      4.665368
  H      -2.688210      4.072321      3.890445
96
Coordinates from ORCA-job orca E -6661.643991431761
  N      -1.739663      0.709435      5.372605
  Mo     -3.122887      2.037473      6.024828
  N      -4.424244      1.036953      7.120980
  C      -4.053798      0.354922      8.353869
  C      -2.553717      0.151952      8.346779
  N      -1.909475      1.395185      7.831760
  C      -0.516743      1.137011      7.377705
  C      -0.574486      0.293451      6.121119
  C      -1.925560      2.473588      8.864903
  C      -1.851025      3.806132      8.147876
  N      -2.789834      3.716956      7.042972
  H       0.358626      0.423030      5.539485
  H      -0.634104     -0.787895      6.362293
  H      -0.058465      2.110826      7.161400
  H       0.060762      0.653640      8.182610
  H      -2.131620      4.615661      8.841063
  H      -0.824968      4.029796      7.799718
  H      -2.883773      2.412355      9.394500
  H      -1.105243      2.313980      9.583396
  H      -4.557833     -0.626105      8.421013
  H      -4.381936      0.941838      9.230206
  H      -2.292658     -0.663161      7.662200
  H      -2.159688     -0.086530      9.347627
  C      -4.094725     -1.371828     -2.943091
  C      -4.783649     -0.437276     -1.983413
  O      -5.773666      0.199323     -2.341855
  C      -4.282417     -0.267001     -0.574675
  C      -5.050866      0.565540      0.251431
  C      -4.724606      0.818348      1.577168
  O      -5.531505      1.631950      2.296398
  C      -3.543425      0.224881      2.137809
  C      -3.171033      0.469286      3.482929
  O      -3.932650      1.188307      4.266545
  C      -1.918354     -0.025815      4.137076
  C      -2.763175     -0.616106      1.297540
  C      -3.114705     -0.868133     -0.019384
  O      -2.350368     -1.684998     -0.806074
  C      -9.147452      9.254744      4.355343
  C      -8.861218      7.900339      3.773677
  O      -9.590787      7.454492      2.855874
  C      -7.746734      7.095423      4.280401
  C      -6.876147      7.568889      5.282772
  C      -5.842049      6.792634      5.779687
  O      -4.999474      7.252387      6.753466
  C      -5.646420      5.463830      5.288375
  C      -4.655842      4.567790      5.810450
  O      -4.658724      3.332606      5.417273
  C      -3.608295      4.891953      6.824360
  C      -6.510181      4.994624      4.270283
  C      -7.540522      5.776885      3.763920
  O      -8.344020      5.268700      2.813051
  C     -11.878580      5.000470      4.559862
  C     -10.847352      5.494875      5.546461
  O     -10.901379      6.652054      5.952072
  C      -9.760111      4.583201      6.050226
  C      -9.006880      5.089799      7.115826
  C      -7.948160      4.386545      7.683427
  O      -7.266327      4.946388      8.703020
  C      -7.594175      3.114688      7.140687
  C      -6.393602      2.445138      7.635593
  O      -5.753821      2.908856      8.604192
  C      -5.851981      1.196134      6.931281
  C      -8.355626      2.601081      6.077757
  C      -9.427675      3.300411      5.529900
  O     -10.056331      2.672373      4.495885
  H      -3.057608     -1.052492     -3.120135
  H      -4.653293     -1.376677     -3.885310
  H      -4.035739     -2.388333     -2.528929
  H      -5.942746      1.023992     -0.177300
  H      -5.154492      1.673364      3.215235
  H      -2.006367     -1.120289      4.330095
  H      -1.037780      0.082888      3.469569
  H      -1.864783     -1.090644      1.699495
  H      -1.603602     -2.020036     -0.277240
  H      -9.402267      9.160592      5.421859
  H      -8.272045      9.916586      4.277364
  H      -9.992561      9.702292      3.822308
  H      -7.021469      8.571438      5.690194
  H      -5.292750      8.141102      7.027110
  H      -3.008754      5.769469      6.508971
  H      -4.106713      5.215483      7.759809
  H      -6.378087      3.987578      3.878752
  H      -8.991553      6.029730      2.600906
  H     -11.425970      4.920186      3.554575
  H     -12.300569      4.025942      4.849553
  H     -12.683995      5.739855      4.490021
  H      -9.263561      6.075852      7.502762
  H      -6.558893      4.268887      8.940104
  H      -6.078421      1.252509      5.859326
  H      -6.398126      0.318762      7.328432
  H      -8.113645      1.637427      5.630533
  H     -10.669893      3.279344      4.045517
  N      -2.050530      3.344958      4.274326
  H      -1.706505      2.779147      3.493661
  H      -1.250466      3.867775      4.637949
  H      -2.701215      4.028010      3.875193
96
Coordinates from ORCA-job orca E -6661.644079996499
  N      -1.728078      0.729753      5.364695
  Mo     -3.114065      2.053907      6.022562
  N      -4.417515      1.038825      7.101496
  C      -4.050527      0.344576      8.328388
  C      -2.549369      0.145309      8.325199
  N      -1.906447      1.396089      7.826660
  C      -0.510919      1.147864      7.375033
  C      -0.559773      0.316996      6.109897
  C      -1.930511      2.462228      8.871693
  C      -1.856242      3.802398      8.169510
  N      -2.790121      3.722627      7.059109
  H       0.372794      0.459777      5.530388
  H      -0.610584     -0.767512      6.339339
  H      -0.056844      2.126323      7.170687
  H       0.065938      0.659472      8.177402
  H      -2.141846      4.604349      8.869387
  H      -0.829250      4.031623      7.827843
  H      -2.890740      2.391395      9.396295
  H      -1.112901      2.296841      9.592061
  H      -4.552671     -0.638118      8.383501
  H      -4.383214      0.921888      9.209491
  H      -2.282527     -0.661407      7.632972
  H      -2.159220     -0.103110      9.325211
  C      -4.123927     -1.417516     -2.923723
  C      -4.821195     -0.491449     -1.961836
  O      -5.827766      0.122820     -2.313137
  C      -4.309343     -0.303626     -0.559014
  C      -5.085480      0.518697      0.270001
  C      -4.751072      0.785786      1.590860
  O      -5.568005      1.587796      2.312178
  C      -3.552159      0.218484      2.142588
  C      -3.169178      0.476872      3.482597
  O      -3.935466      1.181009      4.274197
  C      -1.903479      0.000812      4.125386
  C      -2.764746     -0.612636      1.299415
  C      -3.124771     -0.879223     -0.012228
  O      -2.353522     -1.686369     -0.802077
  C      -9.147564      9.272254      4.393082
  C      -8.853575      7.924485      3.800276
  O      -9.580953      7.481975      2.879031
  C      -7.739300      7.118299      4.305072
  C      -6.875330      7.584277      5.316444
  C      -5.842279      6.805716      5.811545
  O      -5.004953      7.258035      6.793372
  C      -5.641051      5.481871      5.308789
  C      -4.651736      4.583323      5.828447
  O      -4.648498      3.352046      5.423214
  C      -3.609594      4.898985      6.850333
  C      -6.498521      5.020042      4.281759
  C      -7.527506      5.805045      3.777117
  O      -8.324166      5.305165      2.816086
  C     -11.872053      4.991565      4.521215
  C     -10.843752      5.486706      5.510485
  O     -10.897084      6.645322      5.912375
  C      -9.755598      4.576633      6.015566
  C      -9.006788      5.083192      7.084229
  C      -7.949609      4.380765      7.655645
  O      -7.272118      4.940861      8.678005
  C      -7.592297      3.109310      7.113449
  C      -6.393849      2.439187      7.612859
  O      -5.761408      2.897475      8.588694
  C      -5.844846      1.195136      6.905161
  C      -8.348435      2.596378      6.046319
  C      -9.418922      3.295117      5.494454
  O     -10.041863      2.667460      4.456852
  H      -3.094869     -1.078973     -3.112057
  H      -4.690986     -1.437173     -3.860674
  H      -4.041068     -2.430759     -2.505702
  H      -5.990266      0.957214     -0.152534
  H      -5.182358      1.643809      3.226767
  H      -1.968105     -1.096472      4.311695
  H      -1.031795      0.129718      3.449274
  H      -1.853823     -1.067790      1.695612
  H      -1.595723     -2.004697     -0.278579
  H      -9.413104      9.165136      5.455893
  H      -8.273255      9.937152      4.331747
  H      -9.988593      9.723654      3.856786
  H      -7.025262      8.582547      5.732648
  H      -5.300899      8.143778      7.073799
  H      -3.009673      5.780198      6.546102
  H      -4.111402      5.211864      7.787534
  H      -6.362254      4.016947      3.881585
  H      -8.970337      6.068335      2.606567
  H     -11.416853      4.910438      3.517115
  H     -12.294048      4.016970      4.810637
  H     -12.677581      5.730521      4.448332
  H      -9.266603      6.068283      7.471658
  H      -6.563265      4.264395      8.915612
  H      -6.065638      1.255867      5.832283
  H      -6.390437      0.313958      7.294614
  H      -8.103273      1.633522      5.599060
  H     -10.651642      3.275034      4.002178
  N      -2.034768      3.377019      4.289219
  H      -1.683037      2.817557      3.507415
  H      -1.238531      3.899727      4.661537
  H      -2.683904      4.061025      3.889107
96
Coordinates from ORCA-job orca E -6661.643929217725
  N      -1.735981      0.749071      5.348530
  Mo     -3.121425      2.070605      6.020502
  N      -4.419634      1.040270      7.089416
  C      -4.049134      0.333658      8.307466
  C      -2.546703      0.138535      8.299218
  N      -1.908914      1.397385      7.814035
  C      -0.513581      1.158298      7.357548
  C      -0.559864      0.341384      6.083855
  C      -1.936021      2.450249      8.871293
  C      -1.867213      3.798239      8.184178
  N      -2.802627      3.727863      7.073079
  H       0.368417      0.500808      5.501630
  H      -0.597565     -0.747032      6.298470
  H      -0.065067      2.141708      7.163999
  H       0.066683      0.664725      8.154347
  H      -2.154089      4.592708      8.891957
  H      -0.841444      4.033016      7.842776
  H      -2.894942      2.367606      9.396257
  H      -1.116848      2.279385      9.588801
  H      -4.549272     -0.650407      8.353887
  H      -4.380607      0.901673      9.195347
  H      -2.277118     -0.659120      7.597649
  H      -2.154666     -0.120045      9.296031
  C      -4.095667     -1.535077     -2.920097
  C      -4.796090     -0.585741     -1.983467
  O      -5.802677      0.018015     -2.352700
  C      -4.291089     -0.365368     -0.582680
  C      -5.070272      0.477540      0.222296
  C      -4.742246      0.776518      1.537766
  O      -5.564908      1.596582      2.232800
  C      -3.544941      0.221223      2.108321
  C      -3.164537      0.509578      3.443794
  O      -3.928477      1.231746      4.219230
  C      -1.901339      0.039225      4.096715
  C      -2.755517     -0.631750      1.289692
  C      -3.110095     -0.929733     -0.016457
  O      -2.337907     -1.758016     -0.782922
  C      -9.166129      9.288482      4.434696
  C      -8.863257      7.947365      3.832011
  O      -9.583565      7.510330      2.902593
  C      -7.752925      7.137917      4.340006
  C      -6.895931      7.596973      5.359999
  C      -5.863896      6.816656      5.853784
  O      -5.030626      7.262322      6.842162
  C      -5.656510      5.497713      5.340057
  C      -4.666634      4.598112      5.856087
  O      -4.657012      3.370784      5.439813
  C      -3.624777      4.905676      6.880265
  C      -6.509249      5.041369      4.306122
  C      -7.537599      5.828265      3.803552
  O      -8.330742      5.334268      2.836501
  C     -11.853934      5.030117      4.518378
  C     -10.833188      5.511079      5.522290
  O     -10.885766      6.666003      5.935339
  C      -9.746578      4.594917      6.019987
  C      -9.003531      5.087549      7.098925
  C      -7.951370      4.376886      7.669110
  O      -7.280733      4.922797      8.703721
  C      -7.592948      3.110642      7.114542
  C      -6.399092      2.431883      7.613285
  O      -5.768851      2.878371      8.595626
  C      -5.847660      1.194395      6.895260
  C      -8.342743      2.611969      6.036067
  C      -9.407795      3.319665      5.484547
  O     -10.025145      2.705172      4.435920
  H      -3.065037     -1.201973     -3.110018
  H      -4.657012     -1.574291     -3.859887
  H      -4.015974     -2.538831     -2.479242
  H      -5.972280      0.906604     -0.215649
  H      -5.182638      1.678237      3.147019
  H      -1.949614     -1.061431      4.268162
  H      -1.030726      0.185849      3.421731
  H      -1.848189     -1.079215      1.702650
  H      -1.584300     -2.066250     -0.247367
  H      -9.455687      9.166538      5.489865
  H      -8.290336      9.953200      4.402605
  H      -9.994968      9.748152      3.886478
  H      -7.049631      8.591792      5.783103
  H      -5.328658      8.145401      7.128897
  H      -3.026146      5.790372      6.583658
  H      -4.123848      5.207230      7.822510
  H      -6.369869      4.041344      3.899310
  H      -8.979399      6.097725      2.633645
  H     -11.391999      4.963933      3.516150
  H     -12.275573      4.050468      4.790606
  H     -12.659946      5.768963      4.450199
  H      -9.265609      6.067473      7.497994
  H      -6.575228      4.240597      8.938377
  H      -6.069406      1.261061      5.822931
  H      -6.390347      0.308708      7.278532
  H      -8.095783      1.654148      5.579000
  H     -10.626828      3.320631      3.981026
  N      -2.046631      3.404268      4.295560
  H      -1.690539      2.849105      3.512623
  H      -1.252213      3.928104      4.670526
  H      -2.695765      4.088066      3.894932
96
Coordinates from ORCA-job orca E -6661.644088405631
  N      -1.728099      0.736114      5.359919
  Mo     -3.116419      2.057318      6.020778
  N      -4.417776      1.035613      7.095479
  C      -4.049520      0.337490      8.319629
  C      -2.547681      0.141852      8.316093
  N      -1.907986      1.396452      7.822657
  C      -0.511659      1.153554      7.370724
  C      -0.557199      0.326853      6.102858
  C      -1.935731      2.458451      8.871592
  C      -1.864780      3.801342      8.174279
  N      -2.797822      3.723054      7.062676
  H       0.374283      0.476461      5.523237
  H      -0.602213     -0.758946      6.327788
  H      -0.060773      2.134314      7.170112
  H       0.066378      0.664510      8.171871
  H      -2.152887      4.600352      8.876472
  H      -0.838188      4.034159      7.833854
  H      -2.895921      2.382372      9.395452
  H      -1.118029      2.292690      9.591822
  H      -4.549708     -0.646355      8.371416
  H      -4.383241      0.911153      9.202810
  H      -2.278191     -0.661391      7.620859
  H      -2.157359     -0.109448      9.315347
  C      -4.117195     -1.449593     -2.922488
  C      -4.816457     -0.519490     -1.965943
  O      -5.824604      0.090198     -2.320735
  C      -4.304913     -0.321907     -0.564259
  C      -5.082594      0.504243      0.259450
  C      -4.748687      0.780611      1.578505
  O      -5.568017      1.585569      2.294034
  C      -3.548267      0.219120      2.133655
  C      -3.164969      0.486317      3.472085
  O      -3.931151      1.193779      4.260270
  C      -1.898846      0.013297      4.116569
  C      -2.759581     -0.616177      1.295945
  C      -3.119279     -0.891947     -0.013855
  O      -2.346966     -1.703063     -0.798525
  C      -9.161328      9.265890      4.391911
  C      -8.860982      7.920631      3.796727
  O      -9.580427      7.480753      2.868003
  C      -7.748950      7.114472      4.306440
  C      -6.890677      7.579532      5.323014
  C      -5.857717      6.802232      5.820132
  O      -5.025162      7.253743      6.806413
  C      -5.650584      5.480567      5.313865
  C      -4.660191      4.583572      5.833823
  O      -4.652672      3.353412      5.425359
  C      -3.619848      4.898550      6.857716
  C      -6.503472      5.018941      4.282783
  C      -7.532700      5.802557      3.776601
  O      -8.325774      5.302562      2.812625
  C     -11.853293      5.027042      4.526629
  C     -10.830003      5.509090      5.527476
  O     -10.885397      6.662350      5.944341
  C      -9.744762      4.592221      6.026560
  C      -9.000331      5.085741      7.104268
  C      -7.947037      4.375446      7.672995
  O      -7.274530      4.922386      8.705778
  C      -7.589179      3.109316      7.118641
  C      -6.393813      2.432302      7.616069
  O      -5.761796      2.882508      8.595840
  C      -5.845347      1.192154      6.900904
  C      -8.341017      2.609285      6.042350
  C      -9.407379      3.316111      5.492614
  O     -10.026705      2.700676      4.445581
  H      -3.088716     -1.109964     -3.112190
  H      -4.683703     -1.475212     -3.859639
  H      -4.032328     -2.460418     -2.499061
  H      -5.988218      0.938235     -0.165983
  H      -5.182016      1.649464      3.207975
  H      -1.956773     -1.085282      4.297480
  H      -1.027695      0.149750      3.440903
  H      -1.848021     -1.067225      1.695396
  H      -1.588893     -2.017080     -0.272786
  H      -9.440124      9.153396      5.450842
  H      -8.286375      9.931034      4.344916
  H      -9.995755      9.720008      3.847621
  H      -7.044486      8.576479      5.741014
  H      -5.324285      8.137939      7.088403
  H      -3.021399      5.781814      6.556517
  H      -4.122460      5.207201      7.795856
  H      -6.363526      4.017005      3.880902
  H      -8.975104      6.063822      2.605077
  H     -11.393388      4.959888      3.523600
  H     -12.275632      4.048169      4.800699
  H     -12.659015      5.766367      4.459906
  H      -9.261019      6.066556      7.501913
  H      -6.569384      4.240864      8.940768
  H      -6.067057      1.257954      5.828490
  H      -6.390206      0.308759      7.286349
  H      -8.095081      1.651003      5.585731
  H     -10.632454      3.314519      3.993936
  N      -2.038713      3.385366      4.291334
  H      -1.683698      2.827596      3.509793
  H      -1.244470      3.909984      4.665340
  H      -2.688632      4.068027      3.890145
96
Coordinates from ORCA-job orca E -6661.644008947832
  N      -1.736081      0.722070      5.368246
  Mo     -3.117075      2.051512      6.025184
  N      -4.421541      1.042894      7.109323
  C      -4.054544      0.351893      8.338161
  C      -2.554211      0.148053      8.333357
  N      -1.908145      1.394901      7.829426
  C      -0.514510      1.140125      7.376236
  C      -0.568765      0.306205      6.113246
  C      -1.926311      2.464372      8.871233
  C      -1.849133      3.802220      8.165041
  N      -2.785527      3.721995      7.057170
  H       0.363593      0.444305      5.532287
  H      -0.623331     -0.777452      6.345524
  H      -0.056631      2.116046      7.168521
  H       0.061561      0.651254      8.178854
  H      -2.130904      4.606884      8.863376
  H      -0.822134      4.027539      7.820774
  H      -2.885818      2.398716      9.397823
  H      -1.107844      2.298307      9.590399
  H      -4.559273     -0.629255      8.397152
  H      -4.384369      0.933132      9.217655
  H      -2.291066     -0.661961      7.643591
  H      -2.163273     -0.098007      9.333604
  C      -4.112930     -1.410595     -2.930356
  C      -4.808719     -0.480875     -1.971006
  O      -5.812345      0.136645     -2.324863
  C      -4.300726     -0.295982     -0.566381
  C      -5.075442      0.529982      0.260340
  C      -4.743860      0.794948      1.582347
  O      -5.558766      1.600198      2.302227
  C      -3.550214      0.221216      2.137799
  C      -3.171506      0.477792      3.478987
  O      -3.936052      1.190800      4.264430
  C      -1.911277     -0.005009      4.127695
  C      -2.764103     -0.613621      1.297108
  C      -3.120952     -0.877771     -0.015875
  O      -2.351060     -1.688348     -0.803513
  C      -9.136668      9.282255      4.405986
  C      -8.846663      7.934741      3.810730
  O      -9.583861      7.490035      2.898329
  C      -7.728974      7.128551      4.307808
  C      -6.860408      7.593178      5.315906
  C      -5.827843      6.812351      5.808306
  O      -4.987448      7.262600      6.788430
  C      -5.632021      5.487343      5.306582
  C      -4.645165      4.586118      5.826016
  O      -4.647857      3.353417      5.424443
  C      -3.600164      4.900954      6.845162
  C      -6.492748      5.027608      4.281359
  C      -7.520592      5.815285      3.778577
  O      -8.319265      5.317891      2.817974
  C     -11.899400      4.957392      4.530129
  C     -10.860965      5.467852      5.500821
  O     -10.907725      6.633723      5.882007
  C      -9.770353      4.564270      6.011974
  C      -9.011422      5.086903      7.065703
  C      -7.949676      4.392466      7.638428
  O      -7.260562      4.968970      8.643727
  C      -7.598300      3.112459      7.113034
  C      -6.396542      2.448831      7.613027
  O      -5.760440      2.917320      8.581626
  C      -5.849068      1.199295      6.914032
  C      -8.364494      2.583583      6.060996
  C      -9.439900      3.274190      5.508579
  O     -10.072340      2.631184      4.486242
  H      -3.082037     -1.076529     -3.116397
  H      -4.677783     -1.428742     -3.868638
  H      -4.035490     -2.423805     -2.511266
  H      -5.976699      0.973099     -0.164852
  H      -5.175705      1.653470      3.217913
  H      -1.983579     -1.102040      4.312591
  H      -1.035346      0.119156      3.456216
  H      -1.856557     -1.073212      1.695879
  H      -1.596478     -2.010557     -0.277796
  H      -9.394000      9.174442      5.470741
  H      -8.263211      9.947558      4.337983
  H      -9.982111      9.733326      3.876432
  H      -7.007663      8.591376      5.733147
  H      -5.280655      8.149094      7.069257
  H      -2.996976      5.778377      6.536441
  H      -4.098936      5.219592      7.781978
  H      -6.359714      4.024224      3.880989
  H      -8.961326      6.084020      2.606779
  H     -11.453444      4.856691      3.523750
  H     -12.321379      3.989515      4.841215
  H     -12.703681      5.697055      4.451094
  H      -9.266144      6.078693      7.439012
  H      -6.548561      4.296736      8.883494
  H      -6.071435      1.252316      5.841121
  H      -6.394587      0.321412      7.310876
  H      -8.124321      1.613660      5.626621
  H     -10.685909      3.232086      4.027805
  N      -2.035796      3.367125      4.286816
  H      -1.686933      2.804505      3.506024
  H      -1.237620      3.888422      4.656841
  H      -2.683516      4.052020      3.886010
96
Coordinates from ORCA-job orca E -6661.644095960832
  N      -1.730141      0.733719      5.361601
  Mo     -3.115670      2.057341      6.022895
  N      -4.417517      1.039036      7.100552
  C      -4.049223      0.342883      8.325847
  C      -2.547853      0.144456      8.320993
  N      -1.906207      1.396734      7.824451
  C      -0.510988      1.150168      7.371142
  C      -0.560077      0.321801      6.104457
  C      -1.930126      2.460489      8.871760
  C      -1.857540      3.802136      8.172291
  N      -2.792435      3.723948      7.062436
  H       0.371470      0.467697      5.524033
  H      -0.608326     -0.763440      6.331222
  H      -0.057982      2.129506      7.168481
  H       0.066926      0.660823      8.172183
  H      -2.143027      4.602638      8.873864
  H      -0.831027      4.032582      7.830016
  H      -2.889705      2.387440      9.397196
  H      -1.111662      2.294187      9.590976
  H      -4.550890     -0.640098      8.379913
  H      -4.381262      0.918690      9.208238
  H      -2.280890     -0.660615      7.626906
  H      -2.156779     -0.105745      9.320214
  C      -4.121398     -1.441548     -2.922633
  C      -4.818425     -0.509917     -1.965957
  O      -5.824602      0.102925     -2.320875
  C      -4.307272     -0.315146     -0.563771
  C      -5.083020      0.512530      0.260230
  C      -4.749178      0.786515      1.579810
  O      -5.566316      1.593156      2.295845
  C      -3.551021      0.220813      2.135306
  C      -3.168198      0.485457      3.474293
  O      -3.932751      1.195600      4.261806
  C      -1.903628      0.009189      4.119431
  C      -2.764189     -0.615927      1.297245
  C      -3.123743     -0.889242     -0.013112
  O      -2.353189     -1.701767     -0.798066
  C      -9.148579      9.277848      4.400579
  C      -8.852837      7.931582      3.805322
  O      -9.576143      7.492459      2.879250
  C      -7.740809      7.123564      4.312063
  C      -6.879083      7.587260      5.326344
  C      -5.846891      6.807786      5.821646
  O      -5.011269      7.257931      6.805928
  C      -5.644232      5.485199      5.316054
  C      -4.654932      4.586296      5.834902
  O      -4.650643      3.355691      5.427580
  C      -3.612582      4.900501      6.856948
  C      -6.500289      5.025091      4.286970
  C      -7.528542      5.811018      3.782295
  O      -8.324296      5.312685      2.819701
  C     -11.867091      4.995600      4.516712
  C     -10.841934      5.488311      5.510433
  O     -10.896671      6.645892      5.915180
  C      -9.754168      4.577569      6.015168
  C      -9.007363      5.082038      7.086195
  C      -7.951274      4.378552      7.658269
  O      -7.276410      4.936150      8.683754
  C      -7.592759      3.108228      7.114074
  C      -6.394909      2.437327      7.613857
  O      -5.762639      2.894791      8.590134
  C      -5.845091      1.194236      6.904998
  C      -8.346968      2.597314      6.044597
  C      -9.416483      3.297086      5.492089
  O     -10.038309      2.670802      4.452974
  H      -3.091860     -1.104868     -3.111768
  H      -4.687635     -1.465193     -3.859993
  H      -4.039729     -2.452790     -2.499574
  H      -5.987047      0.949686     -0.165340
  H      -5.180853      1.654668      3.210167
  H      -1.966163     -1.088818      4.302190
  H      -1.031569      0.141145      3.444165
  H      -1.854186     -1.070073      1.696717
  H      -1.596305     -2.018426     -0.272220
  H      -9.422936      9.166926      5.460811
  H      -8.272704      9.941453      4.349037
  H      -9.984575      9.732815      3.859432
  H      -7.029724      8.584730      5.744220
  H      -5.307748      8.143002      7.087936
  H      -3.013065      5.782460      6.554072
  H      -4.113650      5.211140      7.795259
  H      -6.363468      4.022671      3.885256
  H      -8.971429      6.075705      2.612203
  H     -11.409230      4.918349      3.513488
  H     -12.288592      4.019486      4.801668
  H     -12.673221      5.733926      4.444158
  H      -9.268309      6.066105      7.475494
  H      -6.569043      4.258318      8.922412
  H      -6.066474      1.255216      5.832241
  H      -6.389644      0.312275      7.294137
  H      -8.100878      1.635328      5.595941
  H     -10.647388      3.279000      3.998208
  N      -2.038034      3.382248      4.290834
  H      -1.685759      2.823269      3.508925
  H      -1.242061      3.905393      4.663163
  H      -2.687410      4.066010      3.890664
96
Coordinates from ORCA-job orca E -6661.644091281572
  N      -1.729439      0.734264      5.360484
  Mo     -3.116452      2.056764      6.021081
  N      -4.418155      1.037393      7.097991
  C      -4.050022      0.341053      8.323118
  C      -2.548405      0.143743      8.318923
  N      -1.907658      1.396882      7.823177
  C      -0.511960      1.151660      7.370640
  C      -0.559424      0.323401      6.103896
  C      -1.933339      2.460378      8.870693
  C      -1.861628      3.802298      8.171576
  N      -2.795620      3.723577      7.060872
  H       0.372338      0.470401      5.524076
  H      -0.606700     -0.761988      6.330292
  H      -0.059904      2.131561      7.168493
  H       0.065975      0.662841      8.172006
  H      -2.148309      4.602468      8.873031
  H      -0.835061      4.033626      7.830079
  H      -2.893123      2.386000      9.395519
  H      -1.115163      2.294767      9.590415
  H      -4.551211     -0.642173      8.376915
  H      -4.382635      0.916471      9.205603
  H      -2.280550     -0.660756      7.624492
  H      -2.157469     -0.106612      9.318153
  C      -4.114767     -1.447090     -2.924141
  C      -4.812704     -0.515099     -1.968466
  O      -5.818803      0.097267     -2.324480
  C      -4.302550     -0.319233     -0.566069
  C      -5.079103      0.508825      0.256837
  C      -4.746147      0.783937      1.576371
  O      -5.564083      1.591039      2.291130
  C      -3.548017      0.219083      2.132977
  C      -3.166096      0.485067      3.471940
  O      -3.931838      1.194628      4.258813
  C      -1.901479      0.009997      4.118024
  C      -2.760422     -0.618056      1.296081
  C      -3.119196     -0.892562     -0.014256
  O      -2.348069     -1.705616     -0.798090
  C      -9.160588      9.266453      4.394783
  C      -8.862281      7.920247      3.800677
  O      -9.588392      7.476342      2.879136
  C      -7.748015      7.115226      4.307354
  C      -6.887672      7.580994      5.321829
  C      -5.854300      6.803649      5.818039
  O      -5.020309      7.255581      6.802888
  C      -5.648819      5.481309      5.312888
  C      -4.658566      4.583970      5.832672
  O      -4.652437      3.353468      5.425339
  C      -3.617445      4.899105      6.855659
  C      -6.503224      5.019327      4.283247
  C      -7.532620      5.803152      3.777705
  O      -8.325947      5.303690      2.813651
  C     -11.856937      5.022064      4.526398
  C     -10.833824      5.505524      5.526765
  O     -10.889635      6.659216      5.942343
  C      -9.748330      4.589543      6.026920
  C      -9.004448      5.084233      7.104473
  C      -7.950053      4.375461      7.673092
  O      -7.276925      4.924349      8.704450
  C      -7.590921      3.109516      7.119278
  C      -6.394921      2.433900      7.617128
  O      -5.764923      2.883733      8.598351
  C      -5.845641      1.193571      6.902918
  C      -8.342296      2.608252      6.043235
  C      -9.409495      3.313674      5.493371
  O     -10.027779      2.697563      4.446096
  H      -3.085076     -1.110395     -3.112437
  H      -4.680108     -1.471094     -3.862035
  H      -4.033375     -2.458179     -2.500651
  H      -5.982970      0.945400     -0.169666
  H      -5.179162      1.653488      3.205614
  H      -1.962558     -1.088129      4.300824
  H      -1.029386      0.142953      3.442959
  H      -1.850562     -1.071632      1.696526
  H      -1.591468     -2.021703     -0.271490
  H      -9.431258      9.156364      5.456063
  H      -8.287098      9.932888      4.339554
  H      -9.999732      9.717838      3.855507
  H      -7.040798      8.578112      5.739646
  H      -5.318576      8.140199      7.084445
  H      -3.019064      5.782250      6.554083
  H      -4.119808      5.208075      7.793860
  H      -6.364067      4.017164      3.881679
  H      -8.972210      6.066750      2.603257
  H     -11.396725      4.953064      3.523643
  H     -12.279752      4.043818      4.801972
  H     -12.662424      5.761517      4.458238
  H      -9.265844      6.065122      7.501442
  H      -6.569366      4.244972      8.938118
  H      -6.066945      1.258767      5.830381
  H      -6.390520      0.310308      7.288628
  H      -8.095323      1.650109      5.586928
  H     -10.634080      3.310766      3.994338
  N      -2.039583      3.382138      4.289635
  H      -1.686956      2.823414      3.507695
  H      -1.243857      3.905617      4.662045
  H      -2.689167      4.065701      3.889455
96
Coordinates from ORCA-job orca E -6661.644097931015
  N      -1.729511      0.734518      5.360988
  Mo     -3.116020      2.057267      6.022025
  N      -4.417945      1.037706      7.098418
  C      -4.049937      0.341079      8.323507
  C      -2.548430      0.143432      8.319371
  N      -1.907282      1.396441      7.823922
  C      -0.511684      1.150938      7.371262
  C      -0.559527      0.323106      6.104194
  C      -1.932475      2.459619      8.871796
  C      -1.860410      3.801731      8.173116
  N      -2.794578      3.723540      7.062624
  H       0.372210      0.470045      5.524320
  H      -0.607035     -0.762300      6.330360
  H      -0.059214      2.130683      7.169353
  H       0.066084      0.661591      8.172412
  H      -2.146846      4.601681      8.874932
  H      -0.833830      4.033014      7.831597
  H      -2.892280      2.385551      9.396660
  H      -1.114298      2.293460      9.591370
  H      -4.551232     -0.642121      8.376948
  H      -4.382586      0.916368      9.206012
  H      -2.280661     -0.661056      7.624911
  H      -2.157727     -0.107145      9.318637
  C      -4.118763     -1.445285     -2.923007
  C      -4.816605     -0.513975     -1.966616
  O      -5.823792      0.097247     -2.321465
  C      -4.305420     -0.318011     -0.564592
  C      -5.081918      0.509239      0.259141
  C      -4.748051      0.784333      1.578473
  O      -5.565971      1.590438      2.294266
  C      -3.549148      0.220230      2.133976
  C      -3.166443      0.486091      3.472711
  O      -3.931684      1.195985      4.259769
  C      -1.901692      0.010785      4.118245
  C      -2.761605     -0.616149      1.296249
  C      -3.121164     -0.890557     -0.013882
  O      -2.349948     -1.702695     -0.798574
  C      -9.155015      9.271831      4.398136
  C      -8.856867      7.926307      3.802419
  O      -9.579825      7.485946      2.876667
  C      -7.744035      7.119646      4.309569
  C      -6.883662      7.584086      5.324665
  C      -5.850916      6.805724      5.820557
  O      -5.016700      7.256537      6.805735
  C      -5.646226      5.483554      5.314648
  C      -4.656645      4.585355      5.834109
  O      -4.651333      3.354869      5.426474
  C      -3.615330      4.899739      6.857159
  C      -6.500749      5.022833      4.284550
  C      -7.529610      5.807609      3.779392
  O      -8.324043      5.308577      2.816042
  C     -11.863143      5.008872      4.522895
  C     -10.837294      5.497597      5.517875
  O     -10.891130      6.653862      5.926492
  C      -9.750819      4.584041      6.020314
  C      -9.004103      5.084300      7.093350
  C      -7.948839      4.378046      7.663504
  O      -7.273302      4.932062      8.690511
  C      -7.591452      3.109021      7.115626
  C      -6.394824      2.435321      7.614563
  O      -5.763038      2.889459      8.592672
  C      -5.845475      1.193508      6.903079
  C      -8.345487      2.602352      6.043992
  C      -9.413897      3.305073      5.493050
  O     -10.035011      2.683377      4.450781
  H      -3.089664     -1.107494     -3.112537
  H      -4.685186     -1.470012     -3.860226
  H      -4.035817     -2.456237     -2.499504
  H      -5.986519      0.945164     -0.166465
  H      -5.180270      1.653024      3.208394
  H      -1.963064     -1.087429      4.300246
  H      -1.029498      0.144096      3.443377
  H      -1.851000     -1.069050      1.695767
  H      -1.592629     -2.018291     -0.272715
  H      -9.429880      9.159919      5.458146
  H      -8.280177      9.936856      4.347533
  H      -9.991402      9.725759      3.856718
  H      -7.035973      8.581170      5.742855
  H      -5.314467      8.141164      7.087781
  H      -3.016127      5.782230      6.555232
  H      -4.117299      5.209493      7.795293
  H      -6.362381      4.020706      3.882638
  H      -8.971872      6.070967      2.608162
  H     -11.405404      4.933570      3.519481
  H     -12.285993      4.032612      4.805379
  H     -12.668288      5.748462      4.452294
  H      -9.264154      6.067450      7.485559
  H      -6.565819      4.253409      8.926461
  H      -6.066816      1.256522      5.830440
  H      -6.390241      0.310990      7.290643
  H      -8.100038      1.641653      5.592275
  H     -10.642572      3.294108      3.997359
  N      -2.038040      3.383348      4.291380
  H      -1.685144      2.824788      3.509454
  H      -1.242439      3.906619      4.664333
  H      -2.687386      4.067086      3.891125
96
Coordinates from ORCA-job orca E -6661.644096818107
  N      -1.729481      0.735012      5.360987
  Mo     -3.115423      2.058136      6.022562
  N      -4.417196      1.038656      7.099259
  C      -4.048945      0.342058      8.324286
  C      -2.547492      0.144155      8.319669
  N      -1.906214      1.396998      7.824010
  C      -0.510815      1.151156      7.370845
  C      -0.559309      0.323351      6.103784
  C      -1.930736      2.460132      8.871928
  C      -1.858561      3.802203      8.173214
  N      -2.793233      3.724270      7.063131
  H       0.372255      0.470022      5.523571
  H      -0.607005     -0.762043      6.329970
  H      -0.058191      2.130796      7.168759
  H       0.067146      0.661693      8.171782
  H      -2.144445      4.602255      8.875139
  H      -0.832064      4.033159      7.831229
  H      -2.890344      2.386316      9.397197
  H      -1.112303      2.293739      9.591159
  H      -4.550345     -0.641083      8.377890
  H      -4.381282      0.917412      9.206859
  H      -2.280076     -0.660372      7.625127
  H      -2.156535     -0.106506      9.318818
  C      -4.122481     -1.445251     -2.921636
  C      -4.820258     -0.514266     -1.964881
  O      -5.827143      0.097508     -2.319624
  C      -4.308406     -0.318049     -0.563133
  C      -5.084434      0.509450      0.260771
  C      -4.749955      0.784771      1.579911
  O      -5.567507      1.591072      2.295879
  C      -3.550855      0.220636      2.134994
  C      -3.167393      0.486643      3.473528
  O      -3.931857      1.197029      4.260839
  C      -1.902376      0.011197      4.118378
  C      -2.763782     -0.615986      1.297064
  C      -3.123943     -0.890596     -0.012853
  O      -2.353140     -1.702925     -0.797753
  C      -9.151908      9.275474      4.401429
  C      -8.854938      7.929696      3.805729
  O      -9.579063      7.489406      2.880828
  C      -7.741864      7.122741      4.311816
  C      -6.880615      7.586769      5.326363
  C      -5.848096      6.807802      5.821764
  O      -5.013056      7.258120      6.806473
  C      -5.644579      5.485416      5.315966
  C      -4.655338      4.586723      5.835187
  O      -4.650601      3.356192      5.427594
  C      -3.613604      4.900759      6.857918
  C      -6.499887      5.025151      4.286310
  C      -7.528441      5.810581      3.781535
  O      -8.323381      5.312170      2.818288
  C     -11.862712      5.001831      4.515115
  C     -10.839329      5.491834      5.511996
  O     -10.894944      6.648233      5.920030
  C      -9.752326      4.579758      6.015972
  C      -9.007386      5.081218      7.089688
  C      -7.952192      4.376198      7.661518
  O      -7.279406      4.930761      8.690009
  C      -7.592589      3.107470      7.114287
  C      -6.395231      2.435517      7.613906
  O      -5.763616      2.891333      8.591364
  C      -5.844798      1.193543      6.903523
  C      -8.345109      2.599456      6.042224
  C      -9.413691      3.300781      5.489850
  O     -10.033435      2.677690      4.447602
  H      -3.093403     -1.107383     -3.111176
  H      -4.689002     -1.469711     -3.858802
  H      -4.039459     -2.456321     -2.498436
  H      -5.989184      0.945379     -0.164521
  H      -5.181372      1.653869      3.209821
  H      -1.963755     -1.086997      4.300418
  H      -1.030565      0.144401      3.442995
  H      -1.853048     -1.068902      1.696270
  H      -1.595612     -2.018499     -0.272180
  H      -9.426070      9.163784      5.461643
  H      -8.276777      9.940065      4.350109
  H      -9.988479      9.729744      3.860578
  H      -7.032159      8.583935      5.744641
  H      -5.310078      8.142968      7.088607
  H      -3.014153      5.783027      6.555833
  H      -4.115198      5.210715      7.796191
  H      -6.362292      4.022939      3.884351
  H      -8.970379      6.075198      2.610235
  H     -11.403152      4.927408      3.512459
  H     -12.284538      4.024863      4.796654
  H     -12.668816      5.740252      4.443251
  H      -9.269134      6.064107      7.481416
  H      -6.572680      4.252086      8.928278
  H      -6.065971      1.255613      5.830800
  H      -6.389080      0.310933      7.291576
  H      -8.098098      1.638856      5.591122
  H     -10.641208      3.287485      3.993204
  N      -2.037720      3.383896      4.291590
  H      -1.685300      2.825167      3.509570
  H      -1.241796      3.906936      4.664179
  H      -2.687009      4.067801      3.891523
96
Coordinates from ORCA-job orca E -6661.644097565867
  N      -1.729401      0.734913      5.360878
  Mo     -3.115678      2.057762      6.022250
  N      -4.417548      1.038089      7.098660
  C      -4.049462      0.341510      8.323744
  C      -2.547983      0.143743      8.319402
  N      -1.906765      1.396704      7.823926
  C      -0.511250      1.151070      7.371031
  C      -0.559380      0.323305      6.103932
  C      -1.931638      2.459807      8.871882
  C      -1.859586      3.801946      8.173259
  N      -2.794019      3.723911      7.062990
  H       0.372314      0.470100      5.523954
  H      -0.607031     -0.762100      6.330068
  H      -0.058710      2.130776      7.169083
  H       0.066609      0.661640      8.172064
  H      -2.145762      4.601893      8.875185
  H      -0.833060      4.033125      7.831506
  H      -2.891322      2.385797      9.396977
  H      -1.113304      2.293522      9.591250
  H      -4.550816     -0.641656      8.377290
  H      -4.381969      0.916854      9.206265
  H      -2.280384     -0.660720      7.624853
  H      -2.157166     -0.106929      9.318601
  C      -4.120632     -1.445836     -2.922245
  C      -4.818452     -0.514616     -1.965752
  O      -5.825768      0.096480     -2.320445
  C      -4.306887     -0.318341     -0.563907
  C      -5.083212      0.509008      0.259876
  C      -4.748990      0.784403      1.579063
  O      -5.566790      1.590580      2.294893
  C      -3.549888      0.220483      2.134349
  C      -3.166767      0.486539      3.472956
  O      -3.931605      1.196723      4.260109
  C      -1.901881      0.011193      4.118159
  C      -2.762526     -0.616000      1.296554
  C      -3.122425     -0.890683     -0.013424
  O      -2.351362     -1.702904     -0.798179
  C      -9.153811      9.273392      4.399755
  C      -8.856166      7.927737      3.804103
  O      -9.579644      7.487359      2.878746
  C      -7.743185      7.121003      4.310759
  C      -6.882422      7.585273      5.325612
  C      -5.849755      6.806660      5.821271
  O      -5.015146      7.257267      6.806214
  C      -5.645563      5.484402      5.315404
  C      -4.656123      4.585998      5.834751
  O      -4.651002      3.355518      5.427039
  C      -3.614686      4.900199      6.857740
  C      -6.500453      5.023862      4.285523
  C      -7.529191      5.808914      3.780542
  O      -8.323799      5.310186      2.817180
  C     -11.862521      5.006127      4.518975
  C     -10.838242      5.495131      5.515428
  O     -10.893441      6.651144      5.924596
  C      -9.751413      4.582260      6.018331
  C      -9.005708      5.082796      7.091942
  C      -7.950425      4.377069      7.662721
  O      -7.276224      4.931183      8.690538
  C      -7.591848      3.108367      7.114813
  C      -6.394921      2.435391      7.614054
  O      -5.763712      2.889723      8.592456
  C      -5.845090      1.193505      6.903056
  C      -8.344984      2.601363      6.042704
  C      -9.413457      3.303526      5.491175
  O     -10.033826      2.681426      4.448704
  H      -3.091624     -1.107878     -3.111985
  H      -4.687232     -1.470698     -3.859354
  H      -4.037429     -2.456754     -2.498715
  H      -5.987967      0.944777     -0.165566
  H      -5.180773      1.653518      3.208870
  H      -1.963236     -1.087023      4.300108
  H      -1.029855      0.144513      3.443077
  H      -1.851770     -1.068750      1.695901
  H      -1.593866     -2.018341     -0.272479
  H      -9.428533      9.161567      5.459810
  H      -8.278817      9.938201      4.348975
  H      -9.990190      9.727500      3.858474
  H      -7.034400      8.582394      5.743837
  H      -5.312580      8.141992      7.088300
  H      -3.015433      5.782689      6.555920
  H      -4.116586      5.209861      7.795948
  H      -6.362409      4.021700      3.883589
  H      -8.971223      6.072879      2.609191
  H     -11.403691      4.932142      3.515955
  H     -12.284548      4.029159      4.800219
  H     -12.668391      5.744904      4.448139
  H      -9.266687      6.065675      7.484209
  H      -6.568839      4.252671      8.927231
  H      -6.066265      1.256155      5.830364
  H      -6.389702      0.310946      7.290755
  H      -8.098666      1.640877      5.590991
  H     -10.641481      3.291820      3.994952
  N      -2.037848      3.383817      4.291644
  H      -1.685317      2.825198      3.509596
  H      -1.242000      3.906858      4.664393
  H      -2.687131      4.067741      3.891603
96
Coordinates from ORCA-job orca E -6661.644097856691
  N      -1.729247      0.735231      5.360762
  Mo     -3.115713      2.057824      6.022231
  N      -4.417520      1.037803      7.098430
  C      -4.049404      0.341181      8.323478
  C      -2.547904      0.143567      8.319176
  N      -1.906824      1.396681      7.823892
  C      -0.511263      1.151279      7.371023
  C      -0.559233      0.323650      6.103834
  C      -1.931862      2.459638      8.871996
  C      -1.860005      3.801888      8.173563
  N      -2.794402      3.723869      7.063267
  H       0.372485      0.470618      5.523936
  H      -0.606782     -0.761786      6.329845
  H      -0.058843      2.131070      7.169214
  H       0.066624      0.661827      8.172024
  H      -2.146309      4.601698      8.875594
  H      -0.833502      4.033260      7.831868
  H      -2.891537      2.385399      9.397073
  H      -1.113509      2.293373      9.591346
  H      -4.550672     -0.642031      8.376965
  H      -4.381983      0.916443      9.206026
  H      -2.280205     -0.660765      7.624511
  H      -2.157081     -0.107197      9.318347
  C      -4.120785     -1.446275     -2.922166
  C      -4.818822     -0.515326     -1.965569
  O      -5.826346      0.095486     -2.320154
  C      -4.307070     -0.318777     -0.563823
  C      -5.083499      0.508418      0.260017
  C      -4.749122      0.784039      1.579117
  O      -5.567049      1.590018      2.295028
  C      -3.549766      0.220516      2.134245
  C      -3.166548      0.486795      3.472770
  O      -3.931482      1.196884      4.259916
  C      -1.901563      0.011660      4.117943
  C      -2.762304     -0.615820      1.296400
  C      -3.122347     -0.890724     -0.013493
  O      -2.351186     -1.702794     -0.798305
  C      -9.154390      9.272855      4.399205
  C      -8.856158      7.927458      3.803258
  O      -9.579233      7.487134      2.877558
  C      -7.743316      7.120755      4.310265
  C      -6.883110      7.584900      5.325649
  C      -5.850533      6.806340      5.821576
  O      -5.016449      7.256842      6.807012
  C      -5.645884      5.484242      5.315463
  C      -4.656471      4.585887      5.834941
  O      -4.651173      3.355442      5.427107
  C      -3.615242      4.900063      6.858146
  C      -6.500223      5.023825      4.285066
  C      -7.528839      5.808844      3.779796
  O      -8.322892      5.310241      2.815907
  C     -11.862172      5.007438      4.519793
  C     -10.837387      5.496095      5.515896
  O     -10.892000      6.652165      5.924978
  C      -9.750804      4.582820      6.018623
  C      -9.004937      5.083002      7.092287
  C      -7.949860      4.376889      7.662966
  O      -7.275473      4.930652      8.690856
  C      -7.591651      3.108170      7.114897
  C      -6.394974      2.434811      7.614192
  O      -5.763424      2.889282      8.592303
  C      -5.845078      1.193138      6.902875
  C      -8.344863      2.601562      6.042654
  C      -9.413139      3.304101      5.491219
  O     -10.033463      2.682453      4.448454
  H      -3.091904     -1.107973     -3.111986
  H      -4.687464     -1.471286     -3.859222
  H      -4.037213     -2.457183     -2.498685
  H      -5.988462      0.943870     -0.165303
  H      -5.180862      1.653197      3.208912
  H      -1.962699     -1.086594      4.299748
  H      -1.029543      0.145238      3.442898
  H      -1.851340     -1.068257      1.695625
  H      -1.593505     -2.017960     -0.272709
  H      -9.429720      9.160595      5.459060
  H      -8.279497      9.937846      4.349188
  H      -9.990541      9.726999      3.857602
  H      -7.035446      8.581890      5.744056
  H      -5.314151      8.141453      7.089176
  H      -3.016089      5.782714      6.556616
  H      -4.117342      5.209429      7.796350
  H      -6.361806      4.021799      3.882923
  H      -8.970373      6.072880      2.607838
  H     -11.403599      4.932878      3.516702
  H     -12.284759      4.030822      4.801421
  H     -12.667607      5.746686      4.448928
  H      -9.265642      6.065896      7.484700
  H      -6.568292      4.251906      8.927460
  H      -6.066299      1.255965      5.830202
  H      -6.389599      0.310474      7.290453
  H      -8.098761      1.641111      5.590753
  H     -10.640720      3.293196      3.994646
  N      -2.037965      3.384223      4.291942
  H      -1.685489      2.825722      3.509785
  H      -1.242087      3.907188      4.664736
  H      -2.687250      4.068234      3.892054
