94
Coordinates from ORCA-job orca E -6714.627133684498
  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
  N      -1.777084      3.841188      2.444940
94
Coordinates from ORCA-job orca E -6714.699009390660
  N      -2.847235      0.570999      4.425910
  Mo     -3.573756      2.298362      5.105526
  N      -4.815834      1.461329      6.321810
  C      -4.353887      0.688059      7.464035
  C      -2.876506      0.341346      7.283959
  N      -2.175286      1.481088      6.644029
  C      -0.972780      1.010653      5.933338
  C      -1.423962      0.347634      4.604703
  C      -1.809298      2.483124      7.668721
  C      -1.828158      3.844005      6.981898
  N      -3.044018      3.836462      6.210540
  H      -0.852163      0.788539      3.772573
  H      -1.192204     -0.726120      4.642483
  H      -0.336599      1.875182      5.723538
  H      -0.411280      0.304474      6.562130
  H      -1.821144      4.652612      7.723553
  H      -0.948353      3.976585      6.326805
  H      -2.589890      2.491988      8.435947
  H      -0.841501      2.242908      8.127313
  H      -4.940077     -0.240805      7.576866
  H      -4.498509      1.274762      8.384319
  H      -2.780671     -0.536011      6.640624
  H      -2.410646      0.109264      8.251325
  C       0.222799     -1.692455     -2.098219
  C      -1.267082     -1.487078     -2.055110
  O      -1.920385     -1.444144     -3.092191
  C      -1.950498     -1.331186     -0.740286
  C      -3.331321     -1.117597     -0.784693
  C      -4.110293     -0.957768      0.353665
  O      -5.433054     -0.761888      0.204100
  C      -3.487725     -0.984871      1.634856
  C      -4.288013     -0.776844      2.827447
  O      -5.535432     -0.708547      2.764312
  C      -3.657955     -0.617330      4.216519
  C      -2.101986     -1.218774      1.676187
  C      -1.333100     -1.390881      0.536490
  O       0.003822     -1.620546      0.646776
  C      -9.989086      9.231391      5.720330
  C      -9.808037      7.954451      4.945244
  O     -10.743280      7.540532      4.218108
  C      -8.562037      7.219381      5.056478
  C      -7.544978      7.573963      5.969060
  C      -6.376993      6.850643      6.095151
  O      -5.417381      7.202820      6.997750
  C      -6.163496      5.696919      5.288851
  C      -5.037192      4.818969      5.415751
  O      -4.970835      3.760513      4.709726
  C      -3.860947      5.019817      6.321874
  C      -7.169688      5.355890      4.360411
  C      -8.341308      6.076034      4.236053
  O      -9.259854      5.661144      3.339895
  C     -12.450763      5.975235      6.763416
  C     -11.141078      6.300305      7.447351
  O     -11.053906      7.332305      8.115392
  C      -9.986122      5.381854      7.341615
  C      -8.918473      5.656007      8.211761
  C      -7.763815      4.897025      8.255588
  O      -6.786484      5.262167      9.110732
  C      -7.632873      3.769449      7.393837
  C      -6.392252      3.013315      7.402873
  O      -5.464926      3.298112      8.191728
  C      -6.209998      1.826007      6.446260
  C      -8.702777      3.488868      6.528777
  C      -9.849969      4.267409      6.474945
  O     -10.767418      3.885942      5.544022
  H       0.733619     -0.860676     -1.608422
  H       0.540957     -1.765753     -3.139525
  H       0.492351     -2.604947     -1.561950
  H      -3.813123     -1.084558     -1.755777
  H      -5.818527     -0.744678      1.124266
  H      -4.524667     -0.585928      4.896178
  H      -3.085840     -1.535540      4.429436
  H      -1.612042     -1.284722      2.639581
  H       0.254482     -1.638174      1.584779
  H     -10.149547      8.981066      6.775477
  H      -9.119701      9.884740      5.631016
  H     -10.878907      9.744814      5.351901
  H      -7.699443      8.427061      6.621381
  H      -5.740387      7.941806      7.538081
  H      -3.316788      5.935754      6.026818
  H      -4.191703      5.164902      7.362126
  H      -7.036109      4.480679      3.736044
  H     -10.042453      6.271314      3.452236
  H     -12.385574      6.263723      5.706332
  H     -12.722924      4.921869      6.862323
  H     -13.230920      6.592081      7.215231
  H      -9.010458      6.505325      8.879440
  H      -6.051447      4.600715      8.979483
  H      -6.600535      2.097764      5.460220
  H      -6.820889      0.995070      6.842416
  H      -8.662309      2.647423      5.847981
  H     -11.406759      4.595912      5.378099
  N      -2.465825      3.201588      3.541376
  N      -1.811130      3.755937      2.594760
94
Coordinates from ORCA-job orca E -6714.740211989446
  N      -2.841779      0.553636      4.435510
  Mo     -3.556807      2.290428      5.121244
  N      -4.803329      1.459338      6.354945
  C      -4.328992      0.688734      7.499527
  C      -2.854080      0.338206      7.307055
  N      -2.151782      1.476785      6.653617
  C      -0.952727      0.998228      5.931429
  C      -1.414350      0.329363      4.607249
  C      -1.777092      2.487364      7.673263
  C      -1.796886      3.844802      6.979884
  N      -3.018705      3.839027      6.214082
  H      -0.845739      0.766628      3.770228
  H      -1.185512     -0.746303      4.645100
  H      -0.316297      1.862085      5.713722
  H      -0.387226      0.293492      6.561106
  H      -1.783479      4.658500      7.718020
  H      -0.918717      3.970543      6.319862
  H      -2.553895      2.499457      8.445801
  H      -0.805882      2.246095      8.127423
  H      -4.915471     -0.239626      7.622187
  H      -4.464455      1.280358      8.418857
  H      -2.762726     -0.542662      6.665765
  H      -2.378907      0.110124      8.272237
  C       0.189899     -1.683503     -2.120836
  C      -1.297448     -1.453020     -2.065268
  O      -1.955651     -1.384454     -3.100056
  C      -1.979436     -1.302421     -0.741738
  C      -3.357386     -1.064544     -0.782290
  C      -4.132685     -0.906226      0.362825
  O      -5.452054     -0.685460      0.222337
  C      -3.506208     -0.961748      1.642569
  C      -4.303813     -0.756286      2.841423
  O      -5.549225     -0.665895      2.778633
  C      -3.668520     -0.625516      4.232383
  C      -2.123403     -1.219823      1.680280
  C      -1.359190     -1.389913      0.533954
  O      -0.021412     -1.644743      0.631998
  C      -9.976730      9.238797      5.723352
  C      -9.797278      7.960415      4.947203
  O     -10.739810      7.545464      4.219847
  C      -8.550874      7.222610      5.053415
  C      -7.528804      7.577448      5.963825
  C      -6.360831      6.850344      6.086597
  O      -5.393437      7.195716      6.989299
  C      -6.150970      5.693750      5.279754
  C      -5.024575      4.819007      5.411693
  O      -4.956805      3.745102      4.707762
  C      -3.843236      5.024647      6.314931
  C      -7.162069      5.350906      4.351512
  C      -8.334683      6.075331      4.231279
  O      -9.261924      5.665374      3.341189
  C     -12.471662      5.922515      6.692314
  C     -11.174500      6.274447      7.390065
  O     -11.110629      7.321438      8.043968
  C     -10.004496      5.367054      7.314750
  C      -8.947355      5.665205      8.193673
  C      -7.784918      4.915778      8.257716
  O      -6.814371      5.300643      9.114812
  C      -7.635980      3.774819      7.410139
  C      -6.390608      3.027064      7.433726
  O      -5.462282      3.324581      8.229035
  C      -6.200762      1.831147      6.483478
  C      -8.696370      3.471191      6.536614
  C      -9.850152      4.240142      6.462389
  O     -10.757520      3.839145      5.524462
  H       0.721265     -0.866731     -1.621199
  H       0.499075     -1.747309     -3.167378
  H       0.449907     -2.609729     -1.597614
  H      -3.840019     -1.010185     -1.754832
  H      -5.828903     -0.673104      1.149959
  H      -4.532215     -0.587423      4.915571
  H      -3.106055     -1.552611      4.440832
  H      -1.630956     -1.307369      2.644327
  H       0.231267     -1.679098      1.570423
  H     -10.134027      8.991338      6.782577
  H      -9.105868      9.894709      5.632180
  H     -10.869071      9.752756      5.356010
  H      -7.679517      8.433106      6.618650
  H      -5.714518      7.935565      7.532445
  H      -3.298142      5.938714      6.011704
  H      -4.172534      5.178636      7.355356
  H      -7.031160      4.472379      3.727052
  H     -10.041438      6.285925      3.467857
  H     -12.396324      6.194268      5.628024
  H     -12.733926      4.864981      6.803031
  H     -13.267213      6.537729      7.123270
  H      -9.054457      6.525432      8.849150
  H      -6.075293      4.635530      8.991214
  H      -6.593612      2.096555      5.495385
  H      -6.810011      1.000113      6.883915
  H      -8.639720      2.619410      5.865060
  H     -11.398729      4.546477      5.343471
  N      -2.438719      3.180810      3.562032
  N      -1.870627      3.675563      2.724487
94
Coordinates from ORCA-job orca E -6714.745581397045
  N      -2.849389      0.497214      4.452405
  Mo     -3.571895      2.236731      5.140984
  N      -4.835585      1.418391      6.382862
  C      -4.359435      0.647168      7.530574
  C      -2.886056      0.296998      7.340554
  N      -2.177115      1.438860      6.684624
  C      -0.972179      0.956327      5.963315
  C      -1.421051      0.278237      4.637682
  C      -1.816115      2.471793      7.694758
  C      -1.833999      3.824137      6.986988
  N      -3.047989      3.812222      6.205574
  H      -0.843306      0.712076      3.804047
  H      -1.192687     -0.799075      4.676229
  H      -0.338386      1.824121      5.747334
  H      -0.404981      0.259306      6.603485
  H      -1.830151      4.646273      7.718468
  H      -0.944772      3.945044      6.338977
  H      -2.600557      2.483073      8.461127
  H      -0.847266      2.236275      8.160745
  H      -4.948632     -0.279960      7.658118
  H      -4.492120      1.242907      8.449060
  H      -2.784462     -0.584187      6.698911
  H      -2.409411      0.072026      8.307383
  C       0.233262     -1.576707     -2.128306
  C      -1.249202     -1.309510     -2.074475
  O      -1.894399     -1.180985     -3.112248
  C      -1.948800     -1.193392     -0.750416
  C      -3.319450     -0.915897     -0.800968
  C      -4.105686     -0.780514      0.341989
  O      -5.416493     -0.516332      0.198899
  C      -3.496218     -0.906883      1.625880
  C      -4.307953     -0.734721      2.823695
  O      -5.549564     -0.603549      2.745921
  C      -3.685999     -0.670685      4.226001
  C      -2.120345     -1.203170      1.672871
  C      -1.347034     -1.348060      0.528303
  O      -0.014020     -1.642839      0.624776
  C     -10.169759      9.017382      5.424053
  C      -9.879066      7.774838      4.624806
  O     -10.753419      7.344386      3.820605
  C      -8.615994      7.080511      4.794739
  C      -7.655965      7.459399      5.764108
  C      -6.477280      6.761744      5.949115
  O      -5.580640      7.107748      6.925795
  C      -6.190388      5.615620      5.147071
  C      -5.057836      4.764215      5.339219
  O      -4.967364      3.670258      4.658924
  C      -3.894611      4.992221      6.267473
  C      -7.139591      5.249833      4.160312
  C      -8.324086      5.942413      3.981088
  O      -9.205393      5.505501      3.058012
  C     -12.313060      6.225049      6.956594
  C     -10.996677      6.463122      7.668100
  O     -10.869465      7.477034      8.366766
  C      -9.879557      5.491751      7.550180
  C      -8.802457      5.695256      8.432474
  C      -7.680715      4.883700      8.446194
  O      -6.666778      5.186025      9.287319
  C      -7.601050      3.772142      7.549998
  C      -6.386785      2.977770      7.528157
  O      -5.451452      3.203303      8.343195
  C      -6.227841      1.817193      6.524628
  C      -8.682069      3.561136      6.671354
  C      -9.791240      4.397933      6.641787
  O     -10.715006      4.104371      5.676784
  H       0.785379     -0.796471     -1.588049
  H       0.548087     -1.604183     -3.176651
  H       0.468617     -2.531541     -1.639965
  H      -3.785816     -0.808119     -1.779611
  H      -5.793233     -0.516298      1.130855
  H      -4.555470     -0.638314      4.902234
  H      -3.133160     -1.609175      4.418162
  H      -1.640995     -1.343094      2.640761
  H       0.223872     -1.719745      1.565336
  H     -10.390968      8.724572      6.465589
  H      -9.323203      9.715007      5.419586
  H     -11.057112      9.506558      5.008334
  H      -7.869180      8.304341      6.420168
  H      -5.962818      7.824835      7.461508
  H      -3.347014      5.905833      5.962828
  H      -4.247140      5.164710      7.298266
  H      -6.951983      4.373224      3.543851
  H     -10.015617      6.097000      3.181123
  H     -12.219920      6.535689      5.900926
  H     -12.643315      5.179748      7.017947
  H     -13.070983      6.871281      7.413514
  H      -8.855434      6.537354      9.121119
  H      -5.973081      4.477943      9.112221
  H      -6.621061      2.119676      5.546393
  H      -6.853266      0.983067      6.895570
  H      -8.667261      2.744739      5.951318
  H     -11.290995      4.870677      5.514872
  N      -2.397818      3.113970      3.601885
  N      -1.830672      3.609715      2.781013
94
Coordinates from ORCA-job orca E -6714.750408051516
  N      -2.849111      0.439008      4.515207
  Mo     -3.533703      2.192825      5.226480
  N      -4.793259      1.407594      6.507946
  C      -4.291004      0.646402      7.658394
  C      -2.830037      0.275292      7.433615
  N      -2.116005      1.401249      6.743562
  C      -0.934905      0.891343      5.987969
  C      -1.418866      0.204162      4.677531
  C      -1.723912      2.459742      7.723910
  C      -1.737267      3.799061      6.991119
  N      -2.965280      3.795770      6.229073
  H      -0.847246      0.620590      3.829347
  H      -1.208079     -0.878792      4.714940
  H      -0.297735      1.753103      5.751005
  H      -0.356504      0.198423      6.626389
  H      -1.708328      4.635093      7.709312
  H      -0.852925      3.894986      6.330237
  H      -2.494168      2.487132      8.505977
  H      -0.748090      2.217188      8.176188
  H      -4.884959     -0.275198      7.811717
  H      -4.395207      1.253548      8.573022
  H      -2.746501     -0.612196      6.795352
  H      -2.325942      0.054069      8.389374
  C       0.076203     -1.446716     -2.186579
  C      -1.391282     -1.113130     -2.080485
  O      -2.048420     -0.893933     -3.095840
  C      -2.072486     -1.037133     -0.734582
  C      -3.427615     -0.688321     -0.755339
  C      -4.195207     -0.575170      0.405982
  O      -5.492328     -0.239999      0.297355
  C      -3.577340     -0.804680      1.673054
  C      -4.368811     -0.663918      2.892776
  O      -5.600700     -0.453788      2.838881
  C      -3.722365     -0.700797      4.285239
  C      -2.217200     -1.171724      1.689904
  C      -1.464751     -1.291958      0.527144
  O      -0.143075     -1.657626      0.584188
  C     -10.102426      9.040882      5.286703
  C      -9.802920      7.759739      4.552510
  O     -10.690622      7.281430      3.785179
  C      -8.537601      7.070409      4.741863
  C      -7.563523      7.482930      5.688038
  C      -6.390711      6.776018      5.895688
  O      -5.483352      7.137415      6.863362
  C      -6.118145      5.594134      5.135221
  C      -4.993267      4.739548      5.353128
  O      -4.921681      3.614709      4.707115
  C      -3.813513      4.981487      6.262787
  C      -7.078690      5.197602      4.168261
  C      -8.260989      5.893251      3.973631
  O      -9.156563      5.436253      3.075617
  C     -12.385424      6.058225      6.796549
  C     -11.081391      6.366433      7.507943
  O     -10.974239      7.434620      8.128507
  C      -9.941011      5.413731      7.465717
  C      -8.882981      5.701496      8.347500
  C      -7.742067      4.920647      8.424865
  O      -6.747632      5.299528      9.258239
  C      -7.620402      3.757908      7.594478
  C      -6.386929      2.994909      7.619799
  O      -5.458735      3.287326      8.427340
  C      -6.188964      1.803158      6.656422
  C      -8.682084      3.466056      6.711496
  C      -9.812927      4.270346      6.620186
  O     -10.711476      3.899327      5.652288
  H       0.682414     -0.728588     -1.612415
  H       0.363821     -1.425530     -3.245177
  H       0.280656     -2.440282     -1.757773
  H      -3.895727     -0.502363     -1.724702
  H      -5.847408     -0.260601      1.243205
  H      -4.576997     -0.665077      4.980527
  H      -3.190417     -1.660828      4.435947
  H      -1.733187     -1.388431      2.645765
  H       0.097081     -1.795316      1.518820
  H     -10.314819      8.815158      6.343183
  H      -9.260738      9.748055      5.243706
  H     -10.996533      9.500576      4.846502
  H      -7.764670      8.356184      6.315962
  H      -5.864102      7.868373      7.384305
  H      -3.255230      5.879752      5.928142
  H      -4.154007      5.195399      7.291064
  H      -6.900912      4.294255      3.583342
  H      -9.955497      6.059736      3.193811
  H     -12.286826      6.286779      5.716329
  H     -12.701703      5.011330      6.924589
  H     -13.161646      6.725059      7.193957
  H      -8.969169      6.585874      8.982358
  H      -6.041838      4.581620      9.136862
  H      -6.601447      2.060624      5.671864
  H      -6.796040      0.962410      7.047441
  H      -8.625384      2.614715      6.029991
  H     -11.289165      4.649835      5.420985
  N      -2.322385      3.031466      3.680881
  N      -1.759996      3.526361      2.846807
94
Coordinates from ORCA-job orca E -6714.752954707953
  N      -2.846832      0.391025      4.554427
  Mo     -3.544683      2.139930      5.276285
  N      -4.795475      1.364650      6.579251
  C      -4.266671      0.633152      7.738248
  C      -2.808311      0.265744      7.494829
  N      -2.106035      1.386120      6.780073
  C      -0.930051      0.875715      6.013492
  C      -1.416468      0.166112      4.717973
  C      -1.718104      2.471384      7.734554
  C      -1.750716      3.798530      6.982241
  N      -2.979821      3.776196      6.224887
  H      -0.846848      0.569698      3.862045
  H      -1.203934     -0.916550      4.767096
  H      -0.305527      1.742406      5.761577
  H      -0.336177      0.201216      6.657265
  H      -1.726514      4.643139      7.690855
  H      -0.867950      3.896600      6.319544
  H      -2.481937      2.497136      8.523138
  H      -0.736670      2.244604      8.183198
  H      -4.850899     -0.289445      7.918925
  H      -4.361804      1.257219      8.643325
  H      -2.723875     -0.625704      6.861933
  H      -2.285046      0.057455      8.443542
  C       0.012292     -1.351517     -2.209348
  C      -1.438859     -0.963350     -2.078392
  O      -2.090343     -0.670445     -3.078313
  C      -2.115359     -0.922830     -0.724954
  C      -3.453608     -0.516941     -0.724402
  C      -4.211852     -0.427259      0.446581
  O      -5.495638     -0.039309      0.363082
  C      -3.596962     -0.741995      1.696584
  C      -4.378017     -0.628149      2.926753
  O      -5.597047     -0.351429      2.889941
  C      -3.721970     -0.742440      4.309183
  C      -2.253794     -1.167013      1.691192
  C      -1.513355     -1.263297      0.518834
  O      -0.206134     -1.686672      0.544969
  C     -10.076526      9.015207      5.217009
  C      -9.823830      7.706791      4.514578
  O     -10.742940      7.231412      3.778974
  C      -8.569081      6.998142      4.691333
  C      -7.579672      7.426990      5.613070
  C      -6.413756      6.714533      5.826153
  O      -5.484051      7.097603      6.765345
  C      -6.158688      5.508871      5.098024
  C      -5.029940      4.665500      5.332611
  O      -4.952511      3.518416      4.717166
  C      -3.851507      4.943700      6.232536
  C      -7.131178      5.093269      4.150198
  C      -8.310481      5.795572      3.945967
  O      -9.205057      5.332181      3.050647
  C     -12.302634      6.078525      6.694602
  C     -11.023009      6.392576      7.443798
  O     -10.940989      7.458587      8.070159
  C      -9.883793      5.435451      7.445140
  C      -8.833116      5.732772      8.333901
  C      -7.699845      4.939712      8.439841
  O      -6.712841      5.312821      9.285482
  C      -7.582578      3.762481      7.628338
  C      -6.362943      2.980247      7.679171
  O      -5.435542      3.268245      8.490128
  C      -6.181817      1.775884      6.736443
  C      -8.637489      3.464304      6.738407
  C      -9.761112      4.274391      6.626427
  O     -10.674546      3.878232      5.681212
  H       0.651834     -0.690294     -1.603785
  H       0.294339     -1.290783     -3.267515
  H       0.179693     -2.370950     -1.827719
  H      -3.914504     -0.266163     -1.682246
  H      -5.843111     -0.087200      1.313362
  H      -4.567309     -0.727616      5.016988
  H      -3.187982     -1.705419      4.421975
  H      -1.775080     -1.448040      2.633028
  H       0.030732     -1.877828      1.471265
  H     -10.264792      8.836968      6.287546
  H      -9.219756      9.700934      5.134063
  H     -10.968629      9.483392      4.782369
  H      -7.762220      8.321379      6.216802
  H      -5.858084      7.837512      7.278993
  H      -3.305770      5.843774      5.882403
  H      -4.196121      5.176473      7.255862
  H      -6.961527      4.177411      3.583175
  H      -9.992024      5.987269      3.135331
  H     -12.175038      6.302099      5.616231
  H     -12.615731      5.029034      6.808729
  H     -13.094303      6.741889      7.065622
  H      -8.919515      6.630366      8.949032
  H      -6.015968      4.578608      9.181619
  H      -6.600057      2.025093      5.752048
  H      -6.794863      0.942320      7.135716
  H      -8.580859      2.600097      6.074164
  H     -11.250884      4.625724      5.436906
  N      -2.306746      2.967575      3.737121
  N      -1.749800      3.467844      2.899924
94
Coordinates from ORCA-job orca E -6714.754359343246
  N      -2.853798      0.370425      4.578838
  Mo     -3.548094      2.117314      5.311745
  N      -4.791888      1.359493      6.635250
  C      -4.240988      0.660035      7.801221
  C      -2.789271      0.281658      7.537453
  N      -2.091863      1.384878      6.796206
  C      -0.929143      0.862034      6.021355
  C      -1.428040      0.135356      4.743843
  C      -1.692141      2.486159      7.724546
  C      -1.732369      3.801137      6.954938
  N      -2.964514      3.773265      6.208371
  H      -0.856191      0.516026      3.879186
  H      -1.227602     -0.948291      4.809033
  H      -0.307677      1.724643      5.752344
  H      -0.327725      0.198876      6.667841
  H      -1.700622      4.651936      7.654677
  H      -0.854718      3.893522      6.285521
  H      -2.445062      2.521049      8.522325
  H      -0.706602      2.265145      8.165072
  H      -4.820450     -0.258581      8.011275
  H      -4.322774      1.302633      8.694556
  H      -2.718856     -0.615328      6.911671
  H      -2.249209      0.081034      8.477742
  C      -0.038602     -1.349421     -2.196574
  C      -1.466511     -0.890492     -2.061826
  O      -2.095762     -0.532699     -3.053770
  C      -2.145844     -0.857405     -0.710550
  C      -3.458910     -0.380824     -0.698512
  C      -4.212953     -0.290033      0.474977
  O      -5.473833      0.168104      0.406174
  C      -3.616421     -0.678756      1.711723
  C      -4.391980     -0.566178      2.944264
  O      -5.593730     -0.220986      2.919492
  C      -3.737063     -0.750784      4.316957
  C      -2.297835     -1.173562      1.694108
  C      -1.563983     -1.269884      0.519184
  O      -0.280882     -1.761954      0.527067
  C      -9.947012      9.089942      5.238631
  C      -9.741616      7.774433      4.535080
  O     -10.671462      7.328336      3.793622
  C      -8.511285      7.033333      4.697738
  C      -7.488353      7.461117      5.577602
  C      -6.338762      6.726237      5.774066
  O      -5.367243      7.120805      6.663288
  C      -6.135378      5.493973      5.075752
  C      -5.018694      4.639330      5.315026
  O      -4.960582      3.472434      4.729942
  C      -3.835508      4.934852      6.198214
  C      -7.143059      5.077695      4.166207
  C      -8.309993      5.805657      3.977765
  O      -9.252579      5.340592      3.133568
  C     -12.394274      5.894734      6.654644
  C     -11.103414      6.286612      7.340882
  O     -11.036467      7.391136      7.893412
  C      -9.938158      5.359726      7.379002
  C      -8.882692      5.724344      8.237729
  C      -7.731075      4.958337      8.371264
  O      -6.744205      5.378615      9.195267
  C      -7.597967      3.752050      7.610935
  C      -6.365011      2.993965      7.687914
  O      -5.441407      3.325243      8.484324
  C      -6.174891      1.765715      6.790259
  C      -8.655043      3.390011      6.749128
  C      -9.799594      4.164014      6.618820
  O     -10.717842      3.697331      5.713401
  H       0.629194     -0.745017     -1.566054
  H       0.253345     -1.269979     -3.249062
  H       0.072968     -2.385391     -1.845572
  H      -3.901486     -0.073928     -1.646355
  H      -5.822403      0.113432      1.355615
  H      -4.574791     -0.752238      5.034510
  H      -3.206627     -1.716310      4.394934
  H      -1.835994     -1.507705      2.624835
  H      -0.055095     -1.995481      1.445681
  H     -10.130965      8.927234      6.314672
  H      -9.069403      9.745559      5.149525
  H     -10.823252      9.586882      4.807810
  H      -7.626568      8.378204      6.154564
  H      -5.713281      7.875672      7.173427
  H      -3.292583      5.829316      5.832557
  H      -4.175741      5.185939      7.218419
  H      -7.014398      4.142853      3.623184
  H     -10.028598      6.003997      3.244660
  H     -12.304217      6.039524      5.560957
  H     -12.681772      4.852179      6.851906
  H     -13.188237      6.567350      6.998719
  H      -8.983379      6.647062      8.808422
  H      -6.032482      4.656637      9.110842
  H      -6.597707      1.983911      5.801457
  H      -6.780790      0.937856      7.211997
  H      -8.585477      2.500193      6.125683
  H     -11.305798      4.420010      5.431867
  N      -2.289436      2.926510      3.772118
  N      -1.734095      3.423183      2.933559
94
Coordinates from ORCA-job orca E -6714.755460194794
  N      -2.870601      0.356102      4.581357
  Mo     -3.576559      2.088920      5.333108
  N      -4.809178      1.328529      6.666116
  C      -4.239804      0.644650      7.830034
  C      -2.791995      0.266102      7.548436
  N      -2.104536      1.368367      6.800063
  C      -0.946100      0.849546      6.020652
  C      -1.448327      0.113249      4.752642
  C      -1.703991      2.474889      7.719818
  C      -1.758450      3.788440      6.948574
  N      -2.991284      3.754095      6.205574
  H      -0.871391      0.478968      3.884489
  H      -1.255788     -0.970700      4.829197
  H      -0.331581      1.714196      5.743845
  H      -0.335720      0.193707      6.665409
  H      -1.729427      4.637801      7.649879
  H      -0.883782      3.890118      6.276607
  H      -2.449254      2.507843      8.524292
  H      -0.714047      2.262275      8.153896
  H      -4.812463     -0.274375      8.056931
  H      -4.311492      1.293439      8.719071
  H      -2.732399     -0.628472      6.918330
  H      -2.241186      0.061261      8.481312
  C      -0.001463     -1.353826     -2.186230
  C      -1.408725     -0.835382     -2.059470
  O      -2.005351     -0.420922     -3.049199
  C      -2.104650     -0.808497     -0.718673
  C      -3.392740     -0.268944     -0.710739
  C      -4.158537     -0.174166      0.453999
  O      -5.392696      0.350840      0.381936
  C      -3.600734     -0.626924      1.686202
  C      -4.386433     -0.510238      2.910775
  O      -5.568054     -0.099333      2.885726
  C      -3.751789     -0.756780      4.281069
  C      -2.306565     -1.183155      1.672981
  C      -1.561205     -1.281760      0.506378
  O      -0.303612     -1.833727      0.519903
  C     -10.022830      9.008776      5.120448
  C      -9.790623      7.675881      4.461756
  O     -10.717414      7.171064      3.756649
  C      -8.548394      6.964978      4.643068
  C      -7.526559      7.425855      5.505859
  C      -6.373353      6.703264      5.720271
  O      -5.399887      7.142158      6.585067
  C      -6.170108      5.447019      5.062572
  C      -5.051601      4.599508      5.316041
  O      -4.999574      3.424408      4.749006
  C      -3.867543      4.908959      6.191923
  C      -7.178989      5.001599      4.169679
  C      -8.344176      5.723521      3.959011
  O      -9.287195      5.248106      3.122116
  C     -12.339735      6.016092      6.738221
  C     -11.031907      6.362642      7.415431
  O     -10.930204      7.459923      7.975046
  C      -9.887852      5.408140      7.437480
  C      -8.818186      5.752259      8.285256
  C      -7.681652      4.963613      8.411698
  O      -6.685309      5.359336      9.235493
  C      -7.576088      3.757828      7.649036
  C      -6.353939      2.978774      7.720857
  O      -5.415999      3.309893      8.497915
  C      -6.187018      1.741874      6.834131
  C      -8.646535      3.415343      6.797341
  C      -9.778718      4.208814      6.677795
  O     -10.713082      3.752012      5.785361
  H       0.681051     -0.799666     -1.527818
  H       0.311339     -1.256923     -3.230623
  H       0.057726     -2.402511     -1.864710
  H      -3.804668      0.086971     -1.654307
  H      -5.757162      0.291877      1.323845
  H      -4.592362     -0.786563      4.995268
  H      -3.218290     -1.721099      4.325558
  H      -1.874258     -1.561253      2.600166
  H      -0.103107     -2.102149      1.434413
  H     -10.181941      8.880545      6.205572
  H      -9.167817      9.685553      4.990734
  H     -10.919987      9.463759      4.688077
  H      -7.666681      8.359618      6.051960
  H      -5.752933      7.906520      7.074978
  H      -3.333731      5.807283      5.824386
  H      -4.207713      5.159648      7.212000
  H      -7.048952      4.053047      3.652389
  H     -10.039554      5.938495      3.187703
  H     -12.255446      6.164080      5.645515
  H     -12.661187      4.984176      6.933755
  H     -13.106849      6.713255      7.091906
  H      -8.896946      6.676266      8.856192
  H      -5.989066      4.624809      9.151051
  H      -6.616644      1.957632      5.848101
  H      -6.796736      0.922707      7.267144
  H      -8.598699      2.525954      6.173389
  H     -11.287415      4.482000      5.499307
  N      -2.313672      2.902937      3.793806
  N      -1.758460      3.402823      2.957501
94
Coordinates from ORCA-job orca E -6714.756666861165
  N      -2.886249      0.363336      4.579568
  Mo     -3.601988      2.082215      5.347670
  N      -4.817610      1.315718      6.691655
  C      -4.231006      0.641975      7.851794
  C      -2.787414      0.264358      7.551416
  N      -2.111747      1.369196      6.798134
  C      -0.957335      0.855201      6.012552
  C      -1.466629      0.107546      4.755034
  C      -1.707697      2.478168      7.713050
  C      -1.776682      3.792149      6.941922
  N      -3.013269      3.752049      6.204407
  H      -0.884312      0.454218      3.881762
  H      -1.285533     -0.977176      4.846478
  H      -0.350508      1.722020      5.724998
  H      -0.335909      0.205734      6.653673
  H      -1.748967      4.640475      7.645065
  H      -0.906209      3.902355      6.265212
  H      -2.443907      2.510905      8.525902
  H      -0.712183      2.272937      8.138429
  H      -4.796847     -0.278007      8.094225
  H      -4.290954      1.295039      8.738184
  H      -2.741759     -0.627262      6.915424
  H      -2.226556      0.052269      8.476905
  C       0.036086     -1.437193     -2.189418
  C      -1.342793     -0.844536     -2.070770
  O      -1.901893     -0.380240     -3.060848
  C      -2.053626     -0.804009     -0.740326
  C      -3.308857     -0.190088     -0.738831
  C      -4.084986     -0.071629      0.415950
  O      -5.283159      0.530890      0.336984
  C      -3.575624     -0.580138      1.647140
  C      -4.370810     -0.436153      2.861957
  O      -5.521999      0.055883      2.832112
  C      -3.767307     -0.737551      4.234076
  C      -2.314689     -1.209956      1.641052
  C      -1.557537     -1.329804      0.483961
  O      -0.334820     -1.953273      0.509265
  C     -10.052380      8.987878      5.082890
  C      -9.832600      7.648838      4.434504
  O     -10.767277      7.154451      3.733598
  C      -8.589131      6.933247      4.621680
  C      -7.561898      7.415294      5.468262
  C      -6.402334      6.703858      5.691619
  O      -5.424931      7.174105      6.535112
  C      -6.198631      5.433287      5.062098
  C      -5.077387      4.589984      5.321756
  O      -5.035897      3.407065      4.774427
  C      -3.888632      4.907561      6.188284
  C      -7.210258      4.966637      4.185270
  C      -8.379486      5.677512      3.962600
  O      -9.317115      5.172027      3.139766
  C     -12.306581      6.067757      6.760532
  C     -11.003993      6.387586      7.460932
  O     -10.885567      7.484786      8.017500
  C      -9.875019      5.416567      7.488513
  C      -8.800085      5.757291      8.328793
  C      -7.669258      4.962506      8.455722
  O      -6.670678      5.363048      9.272767
  C      -7.572821      3.751896      7.697777
  C      -6.351383      2.966152      7.760280
  O      -5.404698      3.294498      8.526171
  C      -6.195454      1.725581      6.874865
  C      -8.651852      3.409917      6.857780
  C      -9.781164      4.208806      6.740533
  O     -10.728656      3.745683      5.865598
  H       0.737762     -0.933835     -1.510493
  H       0.369823     -1.337090     -3.227451
  H       0.032410     -2.494050     -1.889515
  H      -3.685291      0.208178     -1.680722
  H      -5.666358      0.478256      1.270322
  H      -4.617029     -0.790013      4.936406
  H      -3.235048     -1.703138      4.252601
  H      -1.917966     -1.627195      2.567656
  H      -0.164746     -2.249206      1.421369
  H     -10.202230      8.867400      6.168683
  H      -9.194701      9.658368      4.938765
  H     -10.951192      9.444812      4.654993
  H      -7.701070      8.362455      5.991396
  H      -5.780115      7.945837      7.011525
  H      -3.360280      5.806749      5.815628
  H      -4.226175      5.160835      7.209159
  H      -7.078818      4.007167      3.688015
  H     -10.077024      5.853988      3.190340
  H     -12.198659      6.214365      5.669743
  H     -12.654115      5.043146      6.951537
  H     -13.064156      6.782182      7.100870
  H      -8.868144      6.687717      8.891590
  H      -5.972161      4.632798      9.188568
  H      -6.634992      1.939639      5.892394
  H      -6.801554      0.909061      7.317499
  H      -8.614595      2.515507      6.239271
  H     -11.303359      4.473627      5.574234
  N      -2.351044      2.903646      3.796997
  N      -1.797264      3.404922      2.959312
94
Coordinates from ORCA-job orca E -6714.757681189182
  N      -2.892119      0.373117      4.590075
  Mo     -3.614275      2.081430      5.369095
  N      -4.814229      1.313871      6.726648
  C      -4.211575      0.652246      7.886259
  C      -2.773068      0.271821      7.567196
  N      -2.106362      1.376319      6.804930
  C      -0.957065      0.862425      6.010453
  C      -1.476145      0.097770      4.767282
  C      -1.695615      2.491209      7.711459
  C      -1.777088      3.803639      6.936660
  N      -3.019344      3.757487      6.206378
  H      -0.887186      0.416229      3.886540
  H      -1.313469     -0.988267      4.880112
  H      -0.358538      1.730205      5.707053
  H      -0.322804      0.221423      6.648530
  H      -1.748675      4.653576      7.638846
  H      -0.911058      3.918079      6.254128
  H      -2.421704      2.527669      8.533787
  H      -0.694265      2.292456      8.127242
  H      -4.771271     -0.267125      8.147155
  H      -4.258598      1.312630      8.768481
  H      -2.744383     -0.618541      6.927380
  H      -2.201803      0.053335      8.485413
  C       0.031172     -1.562322     -2.208864
  C      -1.300231     -0.867095     -2.087455
  O      -1.813093     -0.341735     -3.073363
  C      -2.017643     -0.801463     -0.762926
  C      -3.222744     -0.091151     -0.755618
  C      -3.998380      0.061058      0.394960
  O      -5.143644      0.761061      0.321377
  C      -3.545802     -0.516073      1.618770
  C      -4.341752     -0.335458      2.827950
  O      -5.445033      0.259356      2.801433
  C      -3.779728     -0.707665      4.198772
  C      -2.335652     -1.241202      1.607127
  C      -1.577002     -1.391838      0.453767
  O      -0.407146     -2.109880      0.476428
  C     -10.054750      9.003288      5.091953
  C      -9.848889      7.654941      4.456650
  O     -10.795335      7.157397      3.775458
  C      -8.603323      6.935905      4.636922
  C      -7.559135      7.428128      5.458612
  C      -6.397333      6.715209      5.676218
  O      -5.403032      7.193805      6.495861
  C      -6.208858      5.434379      5.065356
  C      -5.086176      4.590796      5.324786
  O      -5.057044      3.397032      4.802880
  C      -3.891149      4.917016      6.179748
  C      -7.235801      4.957426      4.212459
  C      -8.406888      5.667936      3.996104
  O      -9.358422      5.146393      3.198917
  C     -12.320950      6.026952      6.738087
  C     -11.022347      6.367045      7.436864
  O     -10.912071      7.470628      7.983072
  C      -9.893698      5.396301      7.487192
  C      -8.815977      5.756675      8.315576
  C      -7.683628      4.966780      8.454044
  O      -6.681514      5.389575      9.255298
  C      -7.587433      3.741256      7.720697
  C      -6.359534      2.963985      7.789175
  O      -5.413855      3.311705      8.546127
  C      -6.196196      1.711536      6.918089
  C      -8.669856      3.378236      6.894686
  C      -9.803588      4.171171      6.767842
  O     -10.761069      3.683399      5.916808
  H       0.763509     -1.128880     -1.512609
  H       0.382567     -1.465704     -3.242243
  H      -0.057735     -2.623170     -1.933736
  H      -3.558281      0.358164     -1.691067
  H      -5.538620      0.721260      1.250060
  H      -4.641414     -0.772704      4.885621
  H      -3.258569     -1.679610      4.193982
  H      -1.980281     -1.709325      2.527250
  H      -0.270554     -2.441026      1.382273
  H     -10.177758      8.896496      6.181351
  H      -9.200636      9.672502      4.916870
  H     -10.964569      9.454675      4.679819
  H      -7.686362      8.385999      5.967577
  H      -5.745397      7.974625      6.967396
  H      -3.364561      5.812556      5.795782
  H      -4.227175      5.182250      7.199516
  H      -7.116049      3.987906      3.730240
  H     -10.120353      5.825233      3.249755
  H     -12.205629      6.148327      5.644105
  H     -12.667353      5.005435      6.952848
  H     -13.082468      6.747700      7.058369
  H      -8.881356      6.701160      8.856477
  H      -5.977064      4.666948      9.175577
  H      -6.646516      1.908002      5.936048
  H      -6.790835      0.896037      7.377596
  H      -8.634257      2.469572      6.294598
  H     -11.343093      4.401886      5.612514
  N      -2.371976      2.905128      3.803680
  N      -1.818588      3.402631      2.967490
94
Coordinates from ORCA-job orca E -6714.758588975392
  N      -2.899020      0.371009      4.608479
  Mo     -3.632727      2.069688      5.388273
  N      -4.813398      1.301790      6.761847
  C      -4.194522      0.655438      7.922334
  C      -2.759647      0.274608      7.585678
  N      -2.104962      1.378333      6.811978
  C      -0.959718      0.866565      6.007873
  C      -1.487328      0.077333      4.784091
  C      -1.690450      2.501290      7.707861
  C      -1.788976      3.811160      6.928735
  N      -3.037610      3.753576      6.207772
  H      -0.893826      0.362054      3.894189
  H      -1.343400     -1.008366      4.925144
  H      -0.375433      1.736652      5.683754
  H      -0.308617      0.239623      6.642972
  H      -1.762695      4.663199      7.628744
  H      -0.929062      3.931760      6.239410
  H      -2.405789      2.539636      8.539599
  H      -0.682765      2.312411      8.112763
  H      -4.746370     -0.262574      8.203701
  H      -4.230059      1.325808      8.798413
  H      -2.746123     -0.615580      6.944781
  H      -2.177550      0.054142      8.496741
  C       0.015844     -1.644938     -2.225612
  C      -1.269342     -0.865986     -2.098483
  O      -1.736926     -0.286011     -3.077611
  C      -1.988923     -0.781912     -0.778713
  C      -3.145292      0.008016     -0.758665
  C      -3.916493      0.184070      0.390398
  O      -5.011726      0.962695      0.327560
  C      -3.515716     -0.453446      1.603867
  C      -4.306957     -0.245617      2.810364
  O      -5.354980      0.446108      2.798413
  C      -3.791716     -0.689534      4.175287
  C      -2.353889     -1.255530      1.579308
  C      -1.598129     -1.428400      0.426537
  O      -0.479260     -2.224185      0.438445
  C     -10.057333      9.015772      5.062470
  C      -9.860344      7.659523      4.438871
  O     -10.804721      7.162831      3.756715
  C      -8.618847      6.933644      4.628476
  C      -7.566872      7.429144      5.438276
  C      -6.407707      6.710521      5.658589
  O      -5.402283      7.190475      6.463837
  C      -6.231811      5.422035      5.063241
  C      -5.107621      4.578141      5.325246
  O      -5.086106      3.375206      4.828916
  C      -3.906877      4.915668      6.168123
  C      -7.267213      4.939880      4.223841
  C      -8.435236      5.655451      4.005087
  O      -9.395754      5.126460      3.221750
  C     -12.319871      5.999184      6.738877
  C     -11.021322      6.355158      7.429834
  O     -10.908210      7.470830      7.950149
  C      -9.892300      5.383911      7.493778
  C      -8.811098      5.757350      8.312214
  C      -7.680717      4.966809      8.463879
  O      -6.679444      5.400781      9.260656
  C      -7.588419      3.728896      7.751419
  C      -6.357775      2.954431      7.822563
  O      -5.407140      3.316440      8.564022
  C      -6.196752      1.690782      6.964972
  C      -8.672907      3.353374      6.934742
  C      -9.806988      4.145354      6.796834
  O     -10.769482      3.642035      5.960847
  H       0.769083     -1.275486     -1.514111
  H       0.382952     -1.549245     -3.253852
  H      -0.146287     -2.703967     -1.976496
  H      -3.444363      0.501593     -1.684451
  H      -5.414583      0.930121      1.253388
  H      -4.666292     -0.761928      4.845059
  H      -3.283240     -1.667312      4.152296
  H      -2.033346     -1.766266      2.490131
  H      -0.372717     -2.590095      1.335009
  H     -10.173943      8.916903      6.153410
  H      -9.201234      9.679888      4.874454
  H     -10.968217      9.466995      4.652213
  H      -7.684649      8.395775      5.934191
  H      -5.730947      7.983096      6.925634
  H      -3.382680      5.806293      5.770479
  H      -4.242153      5.194930      7.185201
  H      -7.157007      3.962939      3.753943
  H     -10.155482      5.806281      3.265776
  H     -12.197654      6.083194      5.641734
  H     -12.672893      4.987814      6.989809
  H     -13.078789      6.734314      7.032676
  H      -8.872995      6.711134      8.837255
  H      -5.977377      4.675852      9.196413
  H      -6.661084      1.871059      5.985987
  H      -6.779560      0.879025      7.445121
  H      -8.640720      2.433691      6.350295
  H     -11.353570      4.354488      5.645426
  N      -2.404479      2.894746      3.801402
  N      -1.847612      3.386765      2.963242
94
Coordinates from ORCA-job orca E -6714.759448285971
  N      -2.888898      0.370406      4.644578
  Mo     -3.634731      2.062144      5.419045
  N      -4.802318      1.295678      6.804698
  C      -4.173857      0.664416      7.969167
  C      -2.741116      0.281405      7.622185
  N      -2.093924      1.381760      6.837915
  C      -0.951177      0.870326      6.027638
  C      -1.483677      0.055865      4.823781
  C      -1.677819      2.512259      7.723713
  C      -1.788361      3.819305      6.940873
  N      -3.040831      3.752617      6.226092
  H      -0.882258      0.304091      3.928036
  H      -1.361368     -1.028484      4.995200
  H      -0.381922      1.742424      5.683444
  H      -0.285234      0.259352      6.662404
  H      -1.765562      4.672850      7.639035
  H      -0.932360      3.944532      6.247782
  H      -2.385812      2.551320      8.561433
  H      -0.665895      2.330911      8.120899
  H      -4.720692     -0.250769      8.267425
  H      -4.202178      1.345419      8.837769
  H      -2.738249     -0.609628      6.982573
  H      -2.151633      0.062029      8.528566
  C      -0.069003     -1.737438     -2.278691
  C      -1.283769     -0.856086     -2.121186
  O      -1.701417     -0.208694     -3.081447
  C      -1.989802     -0.752250     -0.797962
  C      -3.074505      0.134311     -0.745536
  C      -3.823524      0.340295      0.411921
  O      -4.841896      1.219954      0.382577
  C      -3.481184     -0.371532      1.603483
  C      -4.253621     -0.138863      2.814592
  O      -5.238494      0.644624      2.832271
  C      -3.789361     -0.664238      4.165311
  C      -2.389663     -1.266435      1.546966
  C      -1.653654     -1.466287      0.385630
  O      -0.605909     -2.354196      0.367426
  C     -10.054476      9.012511      5.036277
  C      -9.861914      7.648726      4.426286
  O     -10.809844      7.138845      3.761406
  C      -8.619397      6.925001      4.620353
  C      -7.561838      7.432148      5.413837
  C      -6.403196      6.713949      5.639319
  O      -5.390279      7.203754      6.428489
  C      -6.234887      5.415006      5.065560
  C      -5.109873      4.571826      5.335431
  O      -5.093693      3.361636      4.861127
  C      -3.905301      4.917609      6.170243
  C      -7.275990      4.920533      4.241118
  C      -8.443592      5.636224      4.017872
  O      -9.410667      5.096117      3.249083
  C     -12.338155      5.946305      6.706330
  C     -11.040724      6.320885      7.389825
  O     -10.932681      7.444967      7.891508
  C      -9.906435      5.354559      7.470987
  C      -8.826466      5.749552      8.281325
  C      -7.691686      4.967532      8.448255
  O      -6.689914      5.423688      9.232864
  C      -7.594598      3.716354      7.761431
  C      -6.358665      2.950668      7.846263
  O      -5.415165      3.326955      8.587458
  C      -6.188261      1.674448      7.008311
  C      -8.676436      3.319349      6.952195
  C      -9.814779      4.102702      6.797735
  O     -10.772705      3.576859      5.971281
  H       0.714209     -1.456817     -1.559205
  H       0.303549     -1.639929     -3.304687
  H      -0.320991     -2.786439     -2.064707
  H      -3.330733      0.683162     -1.652689
  H      -5.230180      1.206434      1.316192
  H      -4.678244     -0.739576      4.815700
  H      -3.298643     -1.649460      4.123323
  H      -2.109015     -1.830010      2.440096
  H      -0.532559     -2.760978      1.249601
  H     -10.151760      8.923892      6.130714
  H      -9.204396      9.677306      4.824578
  H     -10.974228      9.454562      4.636600
  H      -7.674922      8.407309      5.893895
  H      -5.709091      8.010559      6.872488
  H      -3.378983      5.800827      5.760153
  H      -4.241328      5.212014      7.182604
  H      -7.171304      3.935266      3.787657
  H     -10.164676      5.781620      3.278647
  H     -12.212076      6.000136      5.607764
  H     -12.691340      4.943139      6.987433
  H     -13.098328      6.688478      6.977802
  H      -8.891798      6.713421      8.786789
  H      -5.980559      4.705867      9.173535
  H      -6.659665      1.833164      6.029186
  H      -6.759731      0.866073      7.507186
  H      -8.640402      2.387911      6.387405
  H     -11.361741      4.278977      5.643244
  N      -2.412716      2.887001      3.814538
  N      -1.847596      3.371555      2.978466
94
Coordinates from ORCA-job orca E -6714.760277159515
  N      -2.859625      0.359139      4.705138
  Mo     -3.621119      2.048015      5.463839
  N      -4.778483      1.285664      6.861429
  C      -4.144025      0.673111      8.033034
  C      -2.711654      0.288862      7.682872
  N      -2.071140      1.383427      6.886231
  C      -0.928589      0.871799      6.074485
  C      -1.461185      0.028485      4.893116
  C      -1.657578      2.523571      7.760051
  C      -1.778710      3.825059      6.970827
  N      -3.032924      3.747122      6.260261
  H      -0.850762      0.240100      3.994142
  H      -1.357014     -1.052429      5.097909
  H      -0.377123      1.746218      5.708695
  H      -0.248177      0.281988      6.713319
  H      -1.761685      4.681445      7.665427
  H      -0.925070      3.953492      6.275793
  H      -2.361398      2.562381      8.600859
  H      -0.642605      2.350491      8.152694
  H      -4.687110     -0.238472      8.346921
  H      -4.169864      1.367063      8.891357
  H      -2.711966     -0.606057      7.049237
  H      -2.116736      0.077917      8.587363
  C      -0.231210     -1.760596     -2.365934
  C      -1.363587     -0.787059     -2.146447
  O      -1.736134     -0.062894     -3.070325
  C      -2.041565     -0.685111     -0.810426
  C      -3.046141      0.287728     -0.700059
  C      -3.759923      0.503095      0.476642
  O      -4.700850      1.465726      0.505557
  C      -3.466634     -0.290387      1.630692
  C      -4.198529     -0.046258      2.859753
  O      -5.101321      0.832782      2.934645
  C      -3.768571     -0.650542      4.185352
  C      -2.455881     -1.270594      1.516046
  C      -1.754186     -1.478155      0.335438
  O      -0.783552     -2.447740      0.261745
  C     -10.047461      8.986163      4.966604
  C      -9.847850      7.614947      4.375709
  O     -10.786677      7.092204      3.709633
  C      -8.605294      6.897172      4.589774
  C      -7.552901      7.419573      5.377927
  C      -6.394927      6.706532      5.619592
  O      -5.384668      7.211117      6.401973
  C      -6.224193      5.397152      5.069453
  C      -5.098989      4.557760      5.355167
  O      -5.083499      3.341682      4.899416
  C      -3.893707      4.912575      6.185549
  C      -7.261242      4.886229      4.250704
  C      -8.427918      5.598750      4.011075
  O      -9.394084      5.046261      3.249688
  C     -12.336587      5.894138      6.620249
  C     -11.048163      6.282617      7.313168
  O     -10.951202      7.411124      7.805160
  C      -9.909947      5.321272      7.420601
  C      -8.838391      5.737583      8.231114
  C      -7.701575      4.963375      8.423403
  O      -6.707609      5.436630      9.208538
  C      -7.594522      3.699743      7.762855
  C      -6.353795      2.944145      7.870836
  O      -5.415679      3.346658      8.603764
  C      -6.167449      1.653948      7.058646
  C      -8.668384      3.280329      6.954553
  C      -9.808353      4.055644      6.774220
  O     -10.756554      3.507288      5.952075
  H       0.582378     -1.584483     -1.647834
  H       0.134830     -1.644341     -3.392067
  H      -0.569954     -2.793334     -2.199739
  H      -3.265340      0.897314     -1.577264
  H      -5.074107      1.438282      1.446768
  H      -4.666218     -0.727867      4.823591
  H      -3.294788     -1.641884      4.122041
  H      -2.211047     -1.894986      2.378996
  H      -0.739618     -2.901758      1.122497
  H     -10.144899      8.909234      6.062458
  H      -9.200472      9.651463      4.746359
  H     -10.969063      9.417847      4.560831
  H      -7.669028      8.402525      5.839865
  H      -5.701443      8.031834      6.821225
  H      -3.363462      5.787215      5.762849
  H      -4.231287      5.223530      7.191791
  H      -7.154366      3.893071      3.815849
  H     -10.142902      5.737463      3.262115
  H     -12.196553      5.928371      5.523050
  H     -12.690412      4.896015      6.916750
  H     -13.102089      6.638554      6.867890
  H      -8.911642      6.710605      8.716918
  H      -5.997869      4.716564      9.170591
  H      -6.642880      1.785076      6.077839
  H      -6.726890      0.849430      7.577376
  H      -8.624965      2.337114      6.411685
  H     -11.349695      4.199133      5.611355
  N      -2.401620      2.869722      3.842879
  N      -1.826895      3.344862      3.010291
94
Coordinates from ORCA-job orca E -6714.761306854727
  N      -2.769530      0.356104      4.807145
  Mo     -3.567100      2.043145      5.527849
  N      -4.733742      1.278098      6.917201
  C      -4.114346      0.685215      8.105964
  C      -2.673792      0.307850      7.781429
  N      -2.031269      1.399944      6.985152
  C      -0.872088      0.896014      6.193264
  C      -1.379020      0.022309      5.026704
  C      -1.640866      2.548503      7.856426
  C      -1.762187      3.843409      7.060321
  N      -3.005106      3.750556      6.333412
  H      -0.747931      0.204711      4.136075
  H      -1.285084     -1.052728      5.266633
  H      -0.339106      1.776167      5.814802
  H      -0.185242      0.333863      6.849229
  H      -1.765665      4.702054      7.751910
  H      -0.899568      3.977667      6.378061
  H      -2.356792      2.581904      8.686607
  H      -0.629751      2.385665      8.262706
  H      -4.657630     -0.224870      8.421849
  H      -4.158313      1.391341      8.953331
  H      -2.655955     -0.592247      7.156307
  H      -2.089198      0.112498      8.695594
  C      -0.553185     -1.738431     -2.524300
  C      -1.597950     -0.697009     -2.206093
  O      -1.961966      0.090194     -3.080735
  C      -2.198436     -0.602607     -0.834888
  C      -3.124331      0.432523     -0.634668
  C      -3.761432      0.647262      0.584384
  O      -4.631432      1.668376      0.701656
  C      -3.467431     -0.213304      1.691460
  C      -4.113216      0.027412      2.961646
  O      -4.951530      0.964322      3.123755
  C      -3.675164     -0.640973      4.250698
  C      -2.536908     -1.255781      1.485838
  C      -1.911916     -1.460262      0.263746
  O      -1.014553     -2.488362      0.102471
  C     -10.011325      8.949310      4.881736
  C      -9.789091      7.581076      4.293506
  O     -10.708672      7.049504      3.608757
  C      -8.547456      6.871868      4.535808
  C      -7.515375      7.404260      5.341487
  C      -6.360099      6.698419      5.609038
  O      -5.367457      7.211887      6.406687
  C      -6.174318      5.385466      5.071499
  C      -5.052409      4.551334      5.384718
  O      -5.025587      3.333700      4.937147
  C      -3.862412      4.913441      6.231608
  C      -7.191636      4.863277      4.236203
  C      -8.355063      5.571642      3.968327
  O      -9.305592      5.013437      3.191828
  C     -12.334810      5.792757      6.455287
  C     -11.070349      6.200879      7.180266
  O     -11.000277      7.331941      7.668488
  C      -9.921007      5.255720      7.319728
  C      -8.875511      5.692531      8.151993
  C      -7.733562      4.934271      8.378402
  O      -6.764054      5.424726      9.183190
  C      -7.595999      3.666582      7.731751
  C      -6.349233      2.926793      7.875525
  O      -5.433792      3.344356      8.628437
  C      -6.128855      1.631938      7.082858
  C      -8.645219      3.226370      6.902182
  C      -9.788106      3.986984      6.686094
  O     -10.707046      3.422979      5.842514
  H       0.306712     -1.653768     -1.845993
  H      -0.233566     -1.602569     -3.562995
  H      -0.957568     -2.750384     -2.382799
  H      -3.343046      1.090662     -1.475450
  H      -4.957667      1.620908      1.661546
  H      -4.571543     -0.736322      4.889220
  H      -3.201176     -1.629050      4.160829
  H      -2.294874     -1.931390      2.309467
  H      -0.966173     -2.980320      0.941724
  H     -10.125847      8.867389      5.975624
  H      -9.167830      9.622329      4.676603
  H     -10.930521      9.371709      4.462207
  H      -7.645300      8.388352      5.794865
  H      -5.690413      8.041830      6.801820
  H      -3.322535      5.781199      5.806367
  H      -4.215181      5.237192      7.227794
  H      -7.071982      3.867797      3.811730
  H     -10.049441      5.710945      3.179498
  H     -12.164744      5.814515      5.363005
  H     -12.685647      4.795049      6.754749
  H     -13.114827      6.531129      6.670785
  H      -8.973091      6.667439      8.628374
  H      -6.046804      4.708594      9.169048
  H      -6.589198      1.740755      6.092628
  H      -6.683847      0.826134      7.605183
  H      -8.578436      2.278804      6.371544
  H     -11.303566      4.106569      5.492244
  N      -2.331054      2.867716      3.909724
  N      -1.734337      3.336369      3.088736
94
Coordinates from ORCA-job orca E -6714.762474437141
  N      -2.681460      0.350505      4.908395
  Mo     -3.513227      2.036731      5.586918
  N      -4.688789      1.270866      6.969183
  C      -4.085796      0.698203      8.175151
  C      -2.637444      0.327324      7.877242
  N      -1.992653      1.415704      7.080217
  C      -0.817710      0.918630      6.309014
  C      -1.299731      0.013840      5.160060
  C      -1.625090      2.572798      7.947472
  C      -1.745746      3.860310      7.143611
  N      -2.977062      3.752488      6.400968
  H      -0.648010      0.165988      4.279240
  H      -1.217370     -1.053874      5.436128
  H      -0.303430      1.803039      5.915803
  H      -0.125204      0.385647      6.982335
  H      -1.769412      4.721492      7.831089
  H      -0.874470      3.999467      6.474042
  H      -2.353109      2.601130      8.766567
  H      -0.618231      2.419972      8.367394
  H      -4.630154     -0.209688      8.493192
  H      -4.147864      1.417084      9.010275
  H      -2.601087     -0.578511      7.262341
  H      -2.063580      0.149152      8.801061
  C      -0.889037     -1.692421     -2.660579
  C      -1.838564     -0.595003     -2.248075
  O      -2.189376      0.249488     -3.073409
  C      -2.360095     -0.512727     -0.846148
  C      -3.201480      0.573604     -0.560438
  C      -3.760193      0.782247      0.696522
  O      -4.555145      1.850453      0.898061
  C      -3.468806     -0.139567      1.756377
  C      -4.026511      0.091917      3.062374
  O      -4.797141      1.075001      3.308028
  C      -3.582909     -0.633868      4.315528
  C      -2.624993     -1.233298      1.464044
  C      -2.078463     -1.429385      0.205059
  O      -1.259660     -2.505624     -0.039740
  C      -9.971739      8.909766      4.799602
  C      -9.726055      7.546199      4.211587
  O     -10.626400      7.005523      3.509555
  C      -8.485261      6.846409      4.479742
  C      -7.473701      7.388326      5.302189
  C      -6.321538      6.689836      5.594078
  O      -5.346565      7.211511      6.406517
  C      -6.121345      5.373706      5.068578
  C      -5.003771      4.544437      5.408849
  O      -4.966580      3.325355      4.969717
  C      -3.828885      4.913188      6.271462
  C      -7.118725      4.840770      4.217158
  C      -8.278276      5.545283      3.922147
  O      -9.213319      4.982552      3.130542
  C     -12.328329      5.685214      6.289396
  C     -11.089510      6.113766      7.046027
  O     -11.047405      7.246734      7.530323
  C      -9.928765      5.186568      7.216484
  C      -8.910743      5.643713      8.070324
  C      -7.763888      4.902607      8.330078
  O      -6.820280      5.409734      9.154923
  C      -7.594777      3.632333      7.696413
  C      -6.342495      2.909451      7.875045
  O      -5.450686      3.340888      8.648310
  C      -6.088859      1.610748      7.102791
  C      -8.618346      3.171366      6.846018
  C      -9.763558      3.916213      6.594996
  O     -10.651731      3.337275      5.729871
  H       0.008190     -1.697232     -2.028615
  H      -0.615551     -1.534716     -3.708755
  H      -1.356448     -2.678463     -2.537125
  H      -3.417217      1.275608     -1.364831
  H      -4.835964      1.778675      1.873052
  H      -4.479636     -0.744083      4.952047
  H      -3.109268     -1.618781      4.204459
  H      -2.389554     -1.955704      2.248035
  H      -1.209350     -3.031994      0.778041
  H     -10.101944      8.820188      5.891180
  H      -9.133215      9.591706      4.609992
  H     -10.889198      9.322509      4.368250
  H      -7.617292      8.372707      5.747874
  H      -5.674359      8.050470      6.777137
  H      -3.277989      5.772653      5.842939
  H      -4.195778      5.250955      7.256914
  H      -6.986698      3.843525      3.802600
  H      -9.950523      5.687208      3.093957
  H     -12.128503      5.696549      5.203192
  H     -12.674566      4.687148      6.590589
  H     -13.122895      6.415434      6.473349
  H      -9.033613      6.619181      8.538054
  H      -6.095821      4.697815      9.164474
  H      -6.533450      1.697145      6.103738
  H      -6.639656      0.804196      7.629239
  H      -8.527849      2.220525      6.327482
  H     -11.252645      4.012365      5.371915
  N      -2.261952      2.861529      3.969394
  N      -1.643261      3.321863      3.159482
94
Coordinates from ORCA-job orca E -6714.762633934053
  N      -2.673291      0.336285      4.927144
  Mo     -3.509776      2.025525      5.592616
  N      -4.687360      1.265264      6.976466
  C      -4.088311      0.700922      8.187596
  C      -2.639925      0.327050      7.895881
  N      -1.993031      1.410907      7.095304
  C      -0.815811      0.910384      6.331130
  C      -1.293978     -0.001450      5.187405
  C      -1.627891      2.571221      7.958497
  C      -1.746358      3.855002      7.149577
  N      -2.975102      3.744381      6.403578
  H      -0.637696      0.143138      4.308808
  H      -1.214327     -1.067063      5.472399
  H      -0.302055      1.793155      5.933612
  H      -0.124826      0.383041      7.010338
  H      -1.772803      4.718433      7.834062
  H      -0.872958      3.992262      6.482432
  H      -2.358237      2.602013      8.775337
  H      -0.622179      2.419750      8.381620
  H      -4.635139     -0.203777      8.510286
  H      -4.151791      1.426298      9.016870
  H      -2.601630     -0.582079      7.286162
  H      -2.068079      0.154304      8.821889
  C      -0.920695     -1.649201     -2.674433
  C      -1.869956     -0.557006     -2.248455
  O      -2.228610      0.291847     -3.066050
  C      -2.382328     -0.485211     -0.843018
  C      -3.222828      0.598225     -0.543945
  C      -3.773857      0.796882      0.717833
  O      -4.569423      1.862193      0.932636
  C      -3.474553     -0.133107      1.768795
  C      -4.021614      0.087457      3.079188
  O      -4.786790      1.072824      3.341108
  C      -3.574561     -0.644800      4.326805
  C      -2.631771     -1.224088      1.462923
  C      -2.092866     -1.409347      0.199465
  O      -1.273528     -2.482053     -0.058463
  C      -9.954688      8.904735      4.771661
  C      -9.704781      7.546242      4.174783
  O     -10.601360      7.011473      3.463265
  C      -8.466605      6.843632      4.448816
  C      -7.462838      7.381531      5.283371
  C      -6.313655      6.681753      5.582757
  O      -5.345293      7.200754      6.404539
  C      -6.110356      5.366764      5.055981
  C      -4.996094      4.536260      5.403326
  O      -4.959887      3.316043      4.968099
  C      -3.824622      4.905172      6.269101
  C      -7.099395      4.837419      4.192959
  C      -8.254145      5.545079      3.886416
  O      -9.177662      4.988305      3.077689
  C     -12.338723      5.661792      6.303182
  C     -11.093862      6.102930      7.042291
  O     -11.048920      7.242491      7.510382
  C      -9.930843      5.179389      7.215259
  C      -8.903288      5.650922      8.049186
  C      -7.753034      4.914558      8.307460
  O      -6.800588      5.434736      9.113413
  C      -7.590139      3.634905      7.691105
  C      -6.336031      2.914690      7.867389
  O      -5.439338      3.352969      8.631387
  C      -6.086138      1.609887      7.105714
  C      -8.623912      3.159490      6.861227
  C      -9.773336      3.898758      6.614080
  O     -10.675752      3.303111      5.775469
  H      -0.018718     -1.655536     -2.049668
  H      -0.655984     -1.484183     -3.723631
  H      -1.384181     -2.637226     -2.553450
  H      -3.444393      1.305653     -1.341781
  H      -4.846789      1.780748      1.907917
  H      -4.471741     -0.756080      4.962977
  H      -3.101602     -1.629613      4.213720
  H      -2.390849     -1.951865      2.239850
  H      -1.217911     -3.013657      0.755507
  H     -10.092468      8.805818      5.861267
  H      -9.115215      9.588183      4.593690
  H     -10.869299      9.320650      4.337515
  H      -7.609873      8.364121      5.731248
  H      -5.675138      8.039693      6.773098
  H      -3.270993      5.762696      5.839801
  H      -4.193360      5.245892      7.252846
  H      -6.963070      3.842241      3.775430
  H      -9.909790      5.698305      3.027661
  H     -12.149006      5.656928      5.215428
  H     -12.680253      4.667666      6.621909
  H     -13.132716      6.393443      6.483050
  H      -9.021258      6.633701      8.502317
  H      -6.075373      4.723071      9.125677
  H      -6.530001      1.689027      6.105751
  H      -6.638785      0.808910      7.638951
  H      -8.539996      2.199685      6.358753
  H     -11.287242      3.970369      5.420878
  N      -2.255870      2.843943      3.972538
  N      -1.633447      3.299615      3.163126
94
Coordinates from ORCA-job orca E -6714.762404067074
  N      -2.617772      0.303454      4.985875
  Mo     -3.476444      2.001901      5.613215
  N      -4.660065      1.246646      6.997565
  C      -4.075200      0.703910      8.222501
  C      -2.623202      0.334667      7.956549
  N      -1.973506      1.411408      7.149644
  C      -0.784654      0.908940      6.409602
  C      -1.239869     -0.013336      5.269541
  C      -1.626197      2.581624      8.004819
  C      -1.737710      3.853070      7.182177
  N      -2.954688      3.732533      6.421559
  H      -0.574625      0.136199      4.399119
  H      -1.145104     -1.075105      5.565393
  H      -0.271688      1.792084      6.011215
  H      -0.103386      0.396964      7.110286
  H      -1.776596      4.722849      7.858148
  H      -0.854948      3.986482      6.526552
  H      -2.369639      2.611236      8.809676
  H      -0.625983      2.435356      8.443433
  H      -4.627136     -0.196873      8.547646
  H      -4.153664      1.443526      9.037062
  H      -2.560509     -0.583817      7.363662
  H      -2.058449      0.186219      8.891015
  C      -1.074497     -1.481401     -2.724442
  C      -2.064672     -0.449286     -2.249896
  O      -2.500809      0.386557     -3.042719
  C      -2.525450     -0.414597     -0.823958
  C      -3.405161      0.623394     -0.483856
  C      -3.917585      0.783644      0.799946
  O      -4.756401      1.805348      1.056919
  C      -3.528600     -0.141897      1.827261
  C      -4.028770      0.027968      3.156971
  O      -4.848374      0.962050      3.470469
  C      -3.517820     -0.686175      4.389882
  C      -2.647091     -1.189170      1.479571
  C      -2.149328     -1.333006      0.195996
  O      -1.286563     -2.359500     -0.105940
  C      -9.927029      8.869703      4.715169
  C      -9.668432      7.508313      4.132907
  O     -10.553855      6.974181      3.404245
  C      -8.435122      6.806315      4.423813
  C      -7.442265      7.349357      5.268134
  C      -6.294297      6.654334      5.577575
  O      -5.338902      7.177134      6.411829
  C      -6.080616      5.339822      5.051191
  C      -4.967438      4.515045      5.407960
  O      -4.925089      3.294692      4.970892
  C      -3.806640      4.886447      6.280761
  C      -7.061817      4.802830      4.183955
  C      -8.217306      5.505801      3.868317
  O      -9.139222      4.945126      3.062460
  C     -12.281023      5.660012      6.163622
  C     -11.057049      6.090058      6.942775
  O     -11.020231      7.229249      7.412200
  C      -9.896528      5.168292      7.136196
  C      -8.887371      5.639774      7.990513
  C      -7.740600      4.904994      8.268550
  O      -6.802138      5.424165      9.089644
  C      -7.565128      3.625527      7.653258
  C      -6.317361      2.902619      7.854354
  O      -5.434016      3.335406      8.640654
  C      -6.057213      1.597705      7.103974
  C      -8.581545      3.151425      6.800173
  C      -9.723936      3.891933      6.531472
  O     -10.606192      3.303659      5.665807
  H      -0.147439     -1.442440     -2.139799
  H      -0.867241     -1.292342     -3.782328
  H      -1.472401     -2.495954     -2.592506
  H      -3.690263      1.324766     -1.266414
  H      -4.994706      1.698148      2.040757
  H      -4.402081     -0.802178      5.045315
  H      -3.035504     -1.666640      4.278358
  H      -2.346601     -1.912967      2.238178
  H      -1.175131     -2.888553      0.703922
  H     -10.084782      8.780873      5.802189
  H      -9.084477      9.551288      4.550166
  H     -10.833250      9.282847      4.261363
  H      -7.595484      8.331386      5.712962
  H      -5.680096      8.012905      6.776709
  H      -3.250064      5.742776      5.849839
  H      -4.174794      5.230608      7.262918
  H      -6.918580      3.806523      3.772825
  H      -9.873175      5.658103      3.015368
  H     -12.062767      5.656298      5.081845
  H     -12.636055      4.665170      6.464656
  H     -13.076282      6.394798      6.321212
  H      -9.016514      6.621571      8.442434
  H      -6.080865      4.704187      9.120385
  H      -6.487248      1.668617      6.097295
  H      -6.617013      0.797922      7.633578
  H      -8.484681      2.194280      6.295994
  H     -11.212147      3.976044      5.310881
  N      -2.216307      2.814188      3.995958
  N      -1.590074      3.267562      3.187163
94
Coordinates from ORCA-job orca E -6714.762640951431
  N      -2.691132      0.258770      4.973042
  Mo     -3.534797      1.960470      5.608665
  N      -4.693740      1.235678      7.030323
  C      -4.081097      0.718871      8.252664
  C      -2.641112      0.330361      7.956220
  N      -2.001233      1.387995      7.116264
  C      -0.831553      0.862359      6.362165
  C      -1.316563     -0.078099      5.249275
  C      -1.627394      2.573706      7.940615
  C      -1.750046      3.831022      7.094866
  N      -2.981801      3.705316      6.357659
  H      -0.656787      0.039317      4.368480
  H      -1.238519     -1.135580      5.564566
  H      -0.318768      1.733724      5.937509
  H      -0.138496      0.357206      7.056782
  H      -1.770374      4.713056      7.756453
  H      -0.878794      3.949377      6.420379
  H      -2.350996      2.626608      8.762707
  H      -0.618360      2.431382      8.360584
  H      -4.629399     -0.170833      8.614648
  H      -4.132080      1.476611      9.053182
  H      -2.607640     -0.597091      7.373779
  H      -2.055141      0.185767      8.878768
  C      -0.915936     -1.479041     -2.681123
  C      -1.893548     -0.422236     -2.233620
  O      -2.275697      0.433759     -3.034127
  C      -2.402327     -0.387767     -0.824768
  C      -3.251116      0.681261     -0.498675
  C      -3.800144      0.845153      0.769402
  O      -4.596944      1.902639      1.016540
  C      -3.492120     -0.112940      1.793026
  C      -4.033782      0.060217      3.106784
  O      -4.791320      1.047663      3.414122
  C      -3.593679     -0.699827      4.338506
  C      -2.637893     -1.189658      1.461081
  C      -2.097118     -1.333519      0.194265
  O      -1.262502     -2.387932     -0.090862
  C      -9.951027      8.857776      4.710776
  C      -9.721773      7.483726      4.146131
  O     -10.638535      6.944229      3.461561
  C      -8.487253      6.773077      4.418280
  C      -7.463044      7.327388      5.219243
  C      -6.312261      6.628134      5.515151
  O      -5.329396      7.161270      6.311069
  C      -6.125865      5.299955      5.016675
  C      -5.010218      4.474661      5.367264
  O      -4.991909      3.240360      4.970177
  C      -3.829875      4.861845      6.205393
  C      -7.137372      4.751409      4.192980
  C      -8.296536      5.454998      3.892285
  O      -9.245705      4.875537      3.132695
  C     -12.284540      5.715394      6.272150
  C     -11.041386      6.146921      7.018938
  O     -10.980542      7.296900      7.460662
  C      -9.887992      5.215252      7.206762
  C      -8.856195      5.690768      8.031011
  C      -7.711884      4.949463      8.298416
  O      -6.751110      5.478919      9.085416
  C      -7.562308      3.656696      7.703562
  C      -6.317211      2.923065      7.891438
  O      -5.421225      3.352025      8.664147
  C      -6.086594      1.599952      7.162137
  C      -8.600159      3.179176      6.879594
  C      -9.741020      3.927158      6.620632
  O     -10.646707      3.334907      5.781543
  H      -0.008761     -1.468760     -2.063281
  H      -0.665747     -1.290253     -3.730238
  H      -1.346503     -2.483291     -2.569429
  H      -3.477692      1.406809     -1.279106
  H      -4.865276      1.800962      1.991857
  H      -4.499615     -0.811849      4.964455
  H      -3.128150     -1.687338      4.217482
  H      -2.390447     -1.933041      2.220566
  H      -1.196525     -2.931810      0.714449
  H     -10.067915      8.792187      5.804100
  H      -9.110608      9.530844      4.500335
  H     -10.871083      9.268904      4.282603
  H      -7.593846      8.323152      5.642466
  H      -5.656114      8.003549      6.674616
  H      -3.280507      5.707736      5.745819
  H      -4.179649      5.230118      7.186917
  H      -7.015785      3.742230      3.805541
  H      -9.980542      5.587212      3.084177
  H     -12.081686      5.672188      5.187506
  H     -12.655859      4.737880      6.610815
  H     -13.062741      6.471450      6.418094
  H      -8.964664      6.683624      8.465072
  H      -6.030689      4.760576      9.109575
  H      -6.537007      1.656476      6.162737
  H      -6.644509      0.816883      7.717720
  H      -8.522166      2.212621      6.387711
  H     -11.246785      4.008608      5.417006
  N      -2.294804      2.742146      3.958464
  N      -1.681271      3.183028      3.131815
94
Coordinates from ORCA-job orca E -6714.762765898079
  N      -2.665145      0.331655      4.927574
  Mo     -3.516506      2.022459      5.580032
  N      -4.688905      1.264011      6.971288
  C      -4.089227      0.705978      8.184137
  C      -2.641107      0.335659      7.894335
  N      -1.998166      1.420245      7.091053
  C      -0.816130      0.920689      6.334634
  C      -1.286457      0.003020      5.193648
  C      -1.640608      2.585250      7.951519
  C      -1.757408      3.863326      7.135344
  N      -2.981543      3.748120      6.382884
  H      -0.628322      0.148944      4.315962
  H      -1.198372     -1.060777      5.483941
  H      -0.301805      1.803342      5.936844
  H      -0.128306      0.398361      7.020880
  H      -1.788663      4.729892      7.815932
  H      -0.880322      3.999814      6.472609
  H      -2.375610      2.616901      8.764233
  H      -0.636914      2.437310      8.380896
  H      -4.635973     -0.198181      8.509259
  H      -4.154192      1.435033      9.009814
  H      -2.596686     -0.575429      7.287698
  H      -2.067234      0.169207      8.820413
  C      -0.907115     -1.671973     -2.679159
  C      -1.859288     -0.581202     -2.257276
  O      -2.222700      0.262698     -3.078714
  C      -2.369081     -0.504734     -0.851171
  C      -3.202972      0.584127     -0.551769
  C      -3.750181      0.787051      0.710951
  O      -4.533018      1.860687      0.931454
  C      -3.456302     -0.146067      1.759852
  C      -4.002930      0.071571      3.067267
  O      -4.772947      1.058690      3.330514
  C      -3.560612     -0.649577      4.321411
  C      -2.619925     -1.243942      1.454530
  C      -2.082091     -1.430432      0.191053
  O      -1.268727     -2.507808     -0.067679
  C      -9.972365      8.899707      4.807433
  C      -9.721187      7.549222      4.194999
  O     -10.623274      7.020427      3.484594
  C      -8.482636      6.843152      4.458993
  C      -7.475099      7.378269      5.292006
  C      -6.324244      6.677213      5.584441
  O      -5.356660      7.189897      6.411305
  C      -6.121454      5.366252      5.049071
  C      -5.006490      4.535150      5.393622
  O      -4.970325      3.315211      4.957715
  C      -3.835543      4.905559      6.255163
  C      -7.113391      4.840301      4.187691
  C      -8.271853      5.546096      3.890261
  O      -9.199851      4.987269      3.088949
  C     -12.329001      5.686776      6.304910
  C     -11.086101      6.117581      7.052515
  O     -11.046656      7.248404      7.543759
  C      -9.925731      5.190914      7.220898
  C      -8.906201      5.647231      8.072628
  C      -7.758113      4.906974      8.327587
  O      -6.813406      5.413377      9.150043
  C      -7.590422      3.637307      7.691647
  C      -6.338545      2.913947      7.867117
  O      -5.440817      3.351769      8.631413
  C      -6.087460      1.613393      7.099884
  C      -8.617383      3.175637      6.845641
  C      -9.762719      3.921312      6.598392
  O     -10.654310      3.346207      5.733602
  H      -0.002480     -1.669963     -2.057622
  H      -0.647451     -1.512715     -3.730601
  H      -1.364208     -2.661849     -2.548820
  H      -3.419820      1.292875     -1.349784
  H      -4.798672      1.788267      1.909574
  H      -4.463862     -0.751856      4.950557
  H      -3.091309     -1.638319      4.221572
  H      -2.388516     -1.974443      2.231648
  H      -1.213400     -3.035680      0.748739
  H     -10.108491      8.788415      5.896009
  H      -9.134331      9.587275      4.637045
  H     -10.888483      9.318904      4.379488
  H      -7.621502      8.358044      5.746690
  H      -5.691171      8.020703      6.793806
  H      -3.287245      5.766527      5.824817
  H      -4.198866      5.243992      7.242001
  H      -6.977587      3.846411      3.766860
  H      -9.938905      5.692617      3.048038
  H     -12.136252      5.689237      5.217631
  H     -12.675552      4.690570      6.612748
  H     -13.121165      6.419843      6.487666
  H      -9.028870      6.622113      8.541456
  H      -6.093223      4.696637      9.167414
  H      -6.530017      1.695455      6.099366
  H      -6.642515      0.810954      7.628774
  H      -8.527638      2.224814      6.326613
  H     -11.255964      4.024049      5.380997
  N      -2.267705      2.839960      3.956323
  N      -1.648608      3.296263      3.144603
94
Coordinates from ORCA-job orca E -6714.762860904773
  N      -2.645830      0.312416      4.954125
  Mo     -3.500197      2.009223      5.588764
  N      -4.678438      1.258823      6.980654
  C      -4.086104      0.705336      8.198739
  C      -2.636779      0.332579      7.918047
  N      -1.989248      1.412352      7.112077
  C      -0.803906      0.909042      6.363476
  C      -1.268260     -0.013315      5.224819
  C      -1.635762      2.580685      7.968683
  C      -1.746016      3.854486      7.146872
  N      -2.966074      3.738142      6.389112
  H      -0.607528      0.130663      4.349174
  H      -1.178868     -1.075782      5.520076
  H      -0.288853      1.790427      5.964229
  H      -0.119842      0.391314      7.056742
  H      -1.779916      4.723873      7.823482
  H      -0.865165      3.986582      6.488550
  H      -2.375868      2.614569      8.776410
  H      -0.634801      2.432384      8.404237
  H      -4.636856     -0.196081      8.523824
  H      -4.154822      1.438613      9.020163
  H      -2.587020     -0.581717      7.317185
  H      -2.066314      0.172906      8.847216
  C      -0.968267     -1.581293     -2.691713
  C      -1.935945     -0.514151     -2.246928
  O      -2.324852      0.330848     -3.054904
  C      -2.429043     -0.458654     -0.833726
  C      -3.278871      0.611817     -0.515580
  C      -3.814883      0.793574      0.755142
  O      -4.623899      1.843391      0.992151
  C      -3.486930     -0.141230      1.793305
  C      -4.010523      0.058382      3.111384
  O      -4.783047      1.038307      3.400410
  C      -3.546269     -0.669091      4.354136
  C      -2.637158     -1.222326      1.467956
  C      -2.112948     -1.388139      0.196607
  O      -1.282191     -2.447348     -0.081623
  C      -9.961722      8.875826      4.767809
  C      -9.703884      7.519000      4.173227
  O     -10.597297      6.980584      3.458776
  C      -8.463011      6.821798      4.443479
  C      -7.459691      7.363577      5.275903
  C      -6.308247      6.666840      5.572452
  O      -5.343795      7.186202      6.398363
  C      -6.101069      5.353759      5.041625
  C      -4.987394      4.524310      5.392407
  O      -4.949160      3.304456      4.955952
  C      -3.819453      4.894277      6.257671
  C      -7.089387      4.822059      4.179666
  C      -8.248683      5.524914      3.878840
  O      -9.176693      4.966434      3.077899
  C     -12.312663      5.678229      6.253187
  C     -11.080427      6.106972      7.019305
  O     -11.041972      7.241707      7.500412
  C      -9.917541      5.184597      7.193865
  C      -8.900022      5.649034      8.043094
  C      -7.748663      4.914381      8.301302
  O      -6.800893      5.431935      9.113045
  C      -7.578817      3.639843      7.674954
  C      -6.328092      2.916626      7.858628
  O      -5.438954      3.346809      8.638010
  C      -6.075486      1.613468      7.099014
  C      -8.604428      3.170719      6.830794
  C      -9.750443      3.912485      6.578150
  O     -10.640593      3.329958      5.717032
  H      -0.056204     -1.568375     -2.082016
  H      -0.725690     -1.405392     -3.744361
  H      -1.403214     -2.581348     -2.566219
  H      -3.520653      1.320700     -1.305942
  H      -4.889674      1.744404      1.969393
  H      -4.442162     -0.771970      4.994002
  H      -3.077951     -1.657512      4.249040
  H      -2.382278     -1.953970      2.236214
  H      -1.207793     -2.978956      0.730795
  H     -10.104505      8.777344      5.856820
  H      -9.124664      9.563307      4.595384
  H     -10.875984      9.287379      4.329117
  H      -7.609586      8.344054      5.726508
  H      -5.682059      8.017757      6.775677
  H      -3.268265      5.753657      5.827434
  H      -4.183846      5.234604      7.242816
  H      -6.950182      3.827341      3.762493
  H      -9.912699      5.675350      3.037833
  H     -12.107009      5.683606      5.168594
  H     -12.661444      4.680615      6.552573
  H     -13.107857      6.409656      6.427059
  H      -9.025146      6.626888      8.504503
  H      -6.073098      4.720884      9.123079
  H      -6.511638      1.691626      6.095671
  H      -6.635545      0.813974      7.627753
  H      -8.512842      2.216655      6.319387
  H     -11.245764      4.004428      5.364877
  N      -2.243665      2.818356      3.965164
  N      -1.619349      3.270098      3.154296
94
Coordinates from ORCA-job orca E -6714.762965620784
  N      -2.654674      0.300465      4.959035
  Mo     -3.511814      1.997242      5.591683
  N      -4.684232      1.253026      6.992471
  C      -4.086425      0.710824      8.212305
  C      -2.639371      0.335505      7.928122
  N      -1.994722      1.410213      7.113127
  C      -0.811187      0.902104      6.365992
  C      -1.277544     -0.025074      5.232353
  C      -1.638996      2.584348      7.961329
  C      -1.751986      3.852626      7.131277
  N      -2.973419      3.732278      6.375970
  H      -0.616170      0.115084      4.356262
  H      -1.188185     -1.086488      5.531296
  H      -0.295752      1.781393      5.962060
  H      -0.126487      0.387715      7.061587
  H      -1.784314      4.726138      7.803076
  H      -0.872231      3.981425      6.470452
  H      -2.376749      2.623352      8.771288
  H      -0.636703      2.439068      8.395522
  H      -4.635869     -0.188178      8.547236
  H      -4.151715      1.450886      9.028113
  H      -2.592556     -0.582384      7.332144
  H      -2.064710      0.180681      8.855826
  C      -0.958500     -1.585154     -2.695942
  C      -1.914260     -0.507232     -2.251142
  O      -2.289266      0.345947     -3.057752
  C      -2.410556     -0.449690     -0.838974
  C      -3.242344      0.634318     -0.518221
  C      -3.778154      0.820499      0.752122
  O      -4.560527      1.889840      0.992947
  C      -3.472351     -0.127316      1.785936
  C      -4.001393      0.067942      3.102018
  O      -4.771027      1.050824      3.395190
  C      -3.553557     -0.672011      4.342926
  C      -2.638036     -1.220853      1.458455
  C      -2.111765     -1.388525      0.188237
  O      -1.297550     -2.460041     -0.092333
  C      -9.963229      8.872855      4.762213
  C      -9.713351      7.515167      4.166696
  O     -10.614148      6.982430      3.456551
  C      -8.475451      6.810637      4.436380
  C      -7.468123      7.352234      5.265493
  C      -6.316911      6.653912      5.561436
  O      -5.349149      7.174243      6.383435
  C      -6.113774      5.339248      5.034150
  C      -4.998937      4.511064      5.384064
  O      -4.964976      3.287499      4.957598
  C      -3.828541      4.886709      6.242120
  C      -7.106591      4.805984      4.178429
  C      -8.265649      5.509498      3.877186
  O      -9.196003      4.946587      3.082538
  C     -12.309441      5.687123      6.271215
  C     -11.071859      6.118213      7.027218
  O     -11.028195      7.256651      7.499943
  C      -9.910767      5.193937      7.202810
  C      -8.888962      5.660023      8.045798
  C      -7.740383      4.922278      8.306275
  O      -6.791963      5.438829      9.117318
  C      -7.575871      3.644073      7.685548
  C      -6.325554      2.918999      7.866644
  O      -5.428570      3.354822      8.634128
  C      -6.080124      1.610730      7.114552
  C      -8.604977      3.174034      6.846322
  C      -9.749716      3.918055      6.593461
  O     -10.645164      3.334078      5.738261
  H      -0.047941     -1.585315     -2.083233
  H      -0.710559     -1.409417     -3.747632
  H      -1.405964     -2.580458     -2.574074
  H      -3.466952      1.352542     -1.305634
  H      -4.819726      1.803081      1.972653
  H      -4.456988     -0.774779      4.973077
  H      -3.089376     -1.662103      4.235631
  H      -2.399265     -1.960947      2.223976
  H      -1.233003     -2.995491      0.718558
  H     -10.102324      8.776081      5.851476
  H      -9.123602      9.556813      4.586949
  H     -10.877312      9.288804      4.326622
  H      -7.613758      8.335392      5.712450
  H      -5.686885      8.004988      6.763189
  H      -3.280784      5.745482      5.805776
  H      -4.189142      5.231378      7.227757
  H      -6.970511      3.808947      3.765307
  H      -9.933812      5.654560      3.040688
  H     -12.108698      5.678972      5.185408
  H     -12.662534      4.694319      6.582737
  H     -13.100105      6.424913      6.440533
  H      -9.010226      6.640783      8.502769
  H      -6.070951      4.721487      9.138440
  H      -6.520243      1.683558      6.112095
  H      -6.640237      0.815725      7.650273
  H      -8.516798      2.217357      6.338055
  H     -11.248703      4.009014      5.383169
  N      -2.259466      2.800568      3.961880
  N      -1.639197      3.250600      3.147409
94
Coordinates from ORCA-job orca E -6714.762982988372
  N      -2.656191      0.302596      4.954020
  Mo     -3.513719      2.001100      5.581430
  N      -4.686512      1.259273      6.982948
  C      -4.090299      0.714572      8.202498
  C      -2.642862      0.339387      7.919284
  N      -1.997628      1.414105      7.104931
  C      -0.812944      0.905616      6.359892
  C      -1.278551     -0.021587      5.225424
  C      -1.642356      2.587952      7.953553
  C      -1.751897      3.855363      7.121685
  N      -2.972585      3.735746      6.364818
  H      -0.618174      0.120074      4.348790
  H      -1.187501     -1.082972      5.523709
  H      -0.295842      1.784278      5.956861
  H      -0.130043      0.390167      7.056326
  H      -1.783723      4.729968      7.791956
  H      -0.871235      3.981685      6.461697
  H      -2.381897      2.629268      8.761759
  H      -0.641253      2.441959      8.390097
  H      -4.640174     -0.184937      8.535239
  H      -4.156386      1.453039      9.019700
  H      -2.596311     -0.578401      7.323164
  H      -2.069108      0.184176      8.847439
  C      -0.939667     -1.605406     -2.688496
  C      -1.893819     -0.524003     -2.248394
  O      -2.265082      0.328205     -3.057890
  C      -2.395157     -0.464479     -0.838477
  C      -3.224829      0.622327     -0.520820
  C      -3.764409      0.810437      0.747403
  O      -4.544203      1.882350      0.986206
  C      -3.465750     -0.137605      1.782420
  C      -3.998974      0.062192      3.095569
  O      -4.759205      1.054171      3.383587
  C      -3.554855     -0.671728      4.341064
  C      -2.633668     -1.234113      1.458438
  C      -2.103292     -1.404060      0.190109
  O      -1.292017     -2.478580     -0.087206
  C      -9.964605      8.879781      4.789561
  C      -9.715777      7.526884      4.182640
  O     -10.622718      6.994240      3.480600
  C      -8.476312      6.821529      4.443673
  C      -7.465600      7.360628      5.270221
  C      -6.313525      6.661112      5.560552
  O      -5.343133      7.178544      6.381137
  C      -6.113028      5.347752      5.029775
  C      -4.998480      4.517397      5.376728
  O      -4.965967      3.294617      4.949255
  C      -3.826758      4.891315      6.233411
  C      -7.108710      4.817299      4.175850
  C      -8.268700      5.521678      3.880234
  O      -9.201485      4.959791      3.087586
  C     -12.323680      5.683881      6.289067
  C     -11.081591      6.116891      7.036547
  O     -11.041498      7.251235      7.519551
  C      -9.919424      5.193268      7.207438
  C      -8.899937      5.654912      8.055923
  C      -7.750502      4.917523      8.313170
  O      -6.804625      5.429730      9.130072
  C      -7.582354      3.644390      7.683673
  C      -6.330293      2.921715      7.861249
  O      -5.434434      3.356845      8.630182
  C      -6.082865      1.616281      7.104315
  C      -8.608914      3.178404      6.839271
  C      -9.754490      3.922130      6.589006
  O     -10.645161      3.344023      5.725011
  H      -0.031527     -1.607207     -2.072195
  H      -0.686913     -1.431773     -3.739351
  H      -1.390682     -2.599154     -2.567331
  H      -3.444394      1.341104     -1.309095
  H      -4.807146      1.796662      1.964404
  H      -4.459687     -0.770080      4.969777
  H      -3.092689     -1.663366      4.239374
  H      -2.400355     -1.974417      2.225375
  H      -1.231319     -3.014115      0.723902
  H     -10.097214      8.774388      5.878938
  H      -9.127263      9.566524      4.614266
  H     -10.882035      9.297168      4.362564
  H      -7.609719      8.342386      5.720804
  H      -5.679576      8.007552      6.765766
  H      -3.279502      5.750455      5.797385
  H      -4.185935      5.234729      7.219982
  H      -6.974667      3.821020      3.760282
  H      -9.940311      5.666485      3.049033
  H     -12.130770      5.678990      5.201848
  H     -12.672026      4.689641      6.601254
  H     -13.115036      6.419105      6.466223
  H      -9.023979      6.631864      8.520160
  H      -6.082667      4.713931      9.148057
  H      -6.521538      1.692540      6.101480
  H      -6.643587      0.819566      7.636615
  H      -8.517665      2.225796      6.323940
  H     -11.247833      4.020844      5.372150
  N      -2.262325      2.801367      3.949789
  N      -1.641494      3.249629      3.134249
94
Coordinates from ORCA-job orca E -6714.763009828007
  N      -2.652181      0.300448      4.958382
  Mo     -3.512757      1.999263      5.581014
  N      -4.686657      1.258904      6.982778
  C      -4.092108      0.713746      8.203047
  C      -2.644230      0.338602      7.921367
  N      -1.998338      1.413425      7.107734
  C      -0.811736      0.905404      6.365238
  C      -1.274524     -0.022167      5.229795
  C      -1.645540      2.587717      7.956550
  C      -1.752799      3.854449      7.123565
  N      -2.971736      3.734558      6.363859
  H      -0.613560      0.120823      4.353824
  H      -1.182264     -1.083605      5.527666
  H      -0.294046      1.784214      5.963434
  H      -0.130426      0.390120      7.063233
  H      -1.786256      4.729555      7.793000
  H      -0.870567      3.980175      6.465673
  H      -2.387378      2.629368      8.762567
  H      -0.645663      2.441948      8.395933
  H      -4.642508     -0.185735      8.534766
  H      -4.159190      1.451915      9.020406
  H      -2.597009     -0.578968      7.325055
  H      -2.071313      0.183497      8.850000
  C      -0.949379     -1.605380     -2.694327
  C      -1.897123     -0.520015     -2.250090
  O      -2.263625      0.336983     -3.056630
  C      -2.396146     -0.461082     -0.839505
  C      -3.218189      0.630354     -0.517685
  C      -3.754482      0.818650      0.751781
  O      -4.526773      1.894859      0.995163
  C      -3.460585     -0.133949      1.784021
  C      -3.990364      0.066061      3.098218
  O      -4.748179      1.059854      3.388780
  C      -3.550395     -0.672498      4.342414
  C      -2.636699     -1.235315      1.455722
  C      -2.109375     -1.405369      0.186211
  O      -1.305946     -2.484715     -0.095154
  C      -9.968700      8.873981      4.782988
  C      -9.716731      7.520765      4.178098
  O     -10.618668      6.987957      3.470011
  C      -8.476605      6.817680      4.441235
  C      -7.469139      7.356253      5.271648
  C      -6.316954      6.657587      5.563227
  O      -5.349707      7.174148      6.387932
  C      -6.113304      5.345796      5.029460
  C      -4.998471      4.515725      5.376811
  O      -4.964738      3.293679      4.947992
  C      -3.827333      4.889238      6.234477
  C      -7.105968      4.816074      4.171692
  C      -8.265967      5.519930      3.874957
  O      -9.196312      4.960081      3.078016
  C     -12.323670      5.684416      6.291820
  C     -11.082123      6.117616      7.039979
  O     -11.040505      7.253472      7.519067
  C      -9.918979      5.194967      7.209233
  C      -8.896131      5.659697      8.051938
  C      -7.745656      4.923157      8.307252
  O      -6.795982      5.438520      9.117877
  C      -7.580482      3.647378      7.682356
  C      -6.328231      2.924680      7.858711
  O      -5.429293      3.362812      8.622284
  C      -6.082426      1.618053      7.103329
  C      -8.610351      3.178475      6.843531
  C      -9.756651      3.921547      6.594859
  O     -10.651473      3.339838      5.737650
  H      -0.041327     -1.614787     -2.078051
  H      -0.695547     -1.429182     -3.744455
  H      -1.406103     -2.596916     -2.577063
  H      -3.434098      1.352566     -1.303758
  H      -4.787227      1.807836      1.974140
  H      -4.456704     -0.769844      4.969003
  H      -3.090340     -1.665146      4.240854
  H      -2.407921     -1.979427      2.220324
  H      -1.247784     -3.022375      0.714693
  H     -10.106620      8.768795      5.871783
  H      -9.130738      9.560854      4.611536
  H     -10.884155      9.290874      4.351401
  H      -7.615978      8.336512      5.724408
  H      -5.689042      8.000802      6.775035
  H      -3.281040      5.749955      5.800465
  H      -4.187243      5.230133      7.221543
  H      -6.969432      3.821144      3.753749
  H      -9.935132      5.666582      3.040339
  H     -12.130719      5.680863      5.204670
  H     -12.670993      4.689524      6.602853
  H     -13.115701      6.418668      6.469627
  H      -9.018244      6.638351      8.512976
  H      -6.073936      4.722604      9.135080
  H      -6.520925      1.693664      6.100418
  H      -6.644305      0.822762      7.636559
  H      -8.521599      2.223693      6.332031
  H     -11.256481      4.015017      5.385798
  N      -2.259473      2.798509      3.949386
  N      -1.637140      3.245915      3.134503
94
Coordinates from ORCA-job orca E -6714.763055130025
  N      -2.643032      0.288505      4.972594
  Mo     -3.509982      1.991647      5.576131
  N      -4.686917      1.260517      6.981260
  C      -4.097715      0.718767      8.205307
  C      -2.649215      0.341615      7.929860
  N      -2.000638      1.412902      7.114289
  C      -0.809644      0.902727      6.380999
  C      -1.265663     -0.029258      5.246646
  C      -1.653509      2.590707      7.959639
  C      -1.752605      3.852244      7.119025
  N      -2.966659      3.730715      6.351944
  H      -0.602806      0.114224      4.372269
  H      -1.170239     -1.089658      5.547390
  H      -0.290342      1.780354      5.978935
  H      -0.132900      0.390815      7.085692
  H      -1.789311      4.731126      7.783122
  H      -0.865827      3.972675      6.466504
  H      -2.402091      2.636548      8.759058
  H      -0.657357      2.445674      8.407720
  H      -4.650775     -0.178896      8.537153
  H      -4.167364      1.459716      9.019904
  H      -2.599896     -0.577848      7.336922
  H      -2.078565      0.190572      8.860447
  C      -0.964393     -1.595145     -2.701742
  C      -1.904305     -0.506238     -2.250008
  O      -2.265175      0.358264     -3.051067
  C      -2.400776     -0.451265     -0.838724
  C      -3.211840      0.645993     -0.508953
  C      -3.744072      0.832085      0.762388
  O      -4.507850      1.912799      1.012195
  C      -3.455607     -0.129156      1.789400
  C      -3.974649      0.067284      3.107045
  O      -4.725373      1.065460      3.410145
  C      -3.539629     -0.680649      4.346855
  C      -2.644420     -1.237330      1.452058
  C      -2.121955     -1.404733      0.180634
  O      -1.330134     -2.490449     -0.109092
  C      -9.968157      8.863368      4.782892
  C      -9.712321      7.514653      4.170151
  O     -10.612100      6.983403      3.458375
  C      -8.472109      6.811774      4.432996
  C      -7.469984      7.346351      5.271639
  C      -6.318190      6.647797      5.563513
  O      -5.357648      7.158871      6.398955
  C      -6.109656      5.340392      5.020876
  C      -4.994711      4.510206      5.367896
  O      -4.960335      3.288911      4.938322
  C      -3.824128      4.883478      6.225307
  C      -7.098215      4.813435      4.157053
  C      -8.258045      5.517647      3.859908
  O      -9.184448      4.962238      3.055564
  C     -12.332973      5.678150      6.304572
  C     -11.088087      6.115558      7.044555
  O     -11.045332      7.253772      7.517503
  C      -9.921127      5.196915      7.209099
  C      -8.893761      5.668502      8.042218
  C      -7.739749      4.936018      8.293740
  O      -6.785649      5.457725      9.095024
  C      -7.576171      3.656998      7.674938
  C      -6.321879      2.936812      7.846945
  O      -5.419820      3.376534      8.606249
  C      -6.080638      1.626630      7.097535
  C      -8.610008      3.181998      6.844270
  C      -9.759143      3.921391      6.598984
  O     -10.657681      3.333545      5.749810
  H      -0.057633     -1.616934     -2.084222
  H      -0.707584     -1.411716     -3.749800
  H      -1.428571     -2.584112     -2.593916
  H      -3.422535      1.374158     -1.290746
  H      -4.770133      1.820438      1.990940
  H      -4.449180     -0.777336      4.969052
  H      -3.082873     -1.674719      4.245409
  H      -2.422382     -1.988290      2.211799
  H      -1.276087     -3.032270      0.698216
  H     -10.109980      8.750691      5.870536
  H      -9.130597      9.552229      4.619447
  H     -10.882568      9.281770      4.350786
  H      -7.621054      8.322470      5.731280
  H      -5.702976      7.979046      6.794282
  H      -3.279482      5.746095      5.792855
  H      -4.183568      5.221370      7.213230
  H      -6.958078      3.821453      3.733671
  H      -9.921770      5.670584      3.017138
  H     -12.146450      5.671341      5.216497
  H     -12.676940      4.683769      6.620466
  H     -13.125345      6.411339      6.484378
  H      -9.015560      6.648872      8.499382
  H      -6.064091      4.740619      9.114557
  H      -6.517458      1.699923      6.093745
  H      -6.646767      0.835824      7.633238
  H      -8.522458      2.224757      6.337627
  H     -11.271064      4.004516      5.404899
  N      -2.252100      2.781828      3.941464
  N      -1.625962      3.223471      3.127038
94
Coordinates from ORCA-job orca E -6714.763108257020
  N      -2.635398      0.269807      4.993174
  Mo     -3.509761      1.980747      5.565141
  N      -4.690784      1.266340      6.976386
  C      -4.109313      0.727688      8.205126
  C      -2.659676      0.348214      7.938747
  N      -2.007722      1.414218      7.120147
  C      -0.810542      0.901205      6.400199
  C      -1.257494     -0.039150      5.269172
  C      -1.669280      2.597752      7.959584
  C      -1.754926      3.850389      7.105735
  N      -2.961669      3.725713      6.327552
  H      -0.593480      0.104399      4.395735
  H      -1.156250     -1.097405      5.575574
  H      -0.289824      1.776756      5.995826
  H      -0.139448      0.395304      7.114240
  H      -1.795875      4.736005      7.760220
  H      -0.861412      3.961125      6.461126
  H      -2.428655      2.651576      8.748093
  H      -0.679307      2.454412      8.421735
  H      -4.665836     -0.168050      8.535913
  H      -4.182978      1.471448      9.016734
  H      -2.607963     -0.574020      7.350721
  H      -2.092562      0.203053      8.872273
  C      -0.972819     -1.585173     -2.714342
  C      -1.897488     -0.488434     -2.250478
  O      -2.246196      0.389838     -3.042143
  C      -2.393090     -0.442339     -0.839350
  C      -3.184222      0.665380     -0.495273
  C      -3.711107      0.845837      0.778624
  O      -4.454757      1.937189      1.044371
  C      -3.437649     -0.132080      1.794097
  C      -3.948769      0.060358      3.112930
  O      -4.685151      1.069633      3.425627
  C      -3.525411     -0.695785      4.350780
  C      -2.648325     -1.251735      1.442099
  C      -2.131378     -1.413382      0.168032
  O      -1.361470     -2.510773     -0.136336
  C      -9.972957      8.847691      4.787092
  C      -9.713598      7.504466      4.164252
  O     -10.610833      6.976199      3.447706
  C      -8.471321      6.803025      4.422338
  C      -7.472596      7.333856      5.266624
  C      -6.320025      6.635763      5.555960
  O      -5.364800      7.140905      6.400429
  C      -6.107673      5.333232      5.003653
  C      -4.992558      4.502243      5.349735
  O      -4.958010      3.281733      4.920523
  C      -3.821381      4.876319      6.204338
  C      -7.093449      4.809285      4.135380
  C      -8.254303      5.513235      3.840941
  O      -9.178471      4.961426      3.031633
  C     -12.346580      5.679153      6.335331
  C     -11.097017      6.120430      7.064906
  O     -11.053217      7.259698      7.535257
  C      -9.926339      5.205416      7.220423
  C      -8.893550      5.680598      8.044613
  C      -7.735237      4.951903      8.287043
  O      -6.774912      5.477905      9.078104
  C      -7.574009      3.672048      7.669720
  C      -6.317967      2.953561      7.835019
  O      -5.411766      3.394260      8.589003
  C      -6.081938      1.641669      7.087793
  C      -8.613300      3.193366      6.847883
  C      -9.765751      3.929833      6.610364
  O     -10.669544      3.338897      5.768873
  H      -0.070469     -1.632014     -2.092260
  H      -0.707023     -1.388813     -3.757655
  H      -1.453636     -2.567882     -2.625910
  H      -3.382022      1.406557     -1.267899
  H      -4.713731      1.838289      2.023156
  H      -4.441921     -0.792357      4.962899
  H      -3.070923     -1.691064      4.253401
  H      -2.441345     -2.016124      2.192277
  H      -1.317415     -3.062526      0.664801
  H     -10.118474      8.725197      5.873194
  H      -9.135818      9.538608      4.632575
  H     -10.886479      9.268367      4.355653
  H      -7.627520      8.305227      5.734251
  H      -5.716209      7.952766      6.807179
  H      -3.279665      5.740968      5.772153
  H      -4.179148      5.211043      7.193527
  H      -6.950287      3.820537      3.705980
  H      -9.914952      5.670477      2.993661
  H     -12.168982      5.672043      5.246042
  H     -12.685283      4.684202      6.654593
  H     -13.139738      6.409741      6.521092
  H      -9.014532      6.660767      8.501969
  H      -6.052945      4.760950      9.095332
  H      -6.516405      1.715668      6.083054
  H      -6.653735      0.855217      7.623941
  H      -8.528470      2.234690      6.344068
  H     -11.297890      4.004778      5.441890
  N      -2.246588      2.753553      3.923199
  N      -1.613841      3.184527      3.107189
94
Coordinates from ORCA-job orca E -6714.763279140770
  N      -2.611340      0.248516      5.037336
  Mo     -3.495061      1.971204      5.560000
  N      -4.686458      1.279869      6.975499
  C      -4.119954      0.742433      8.211656
  C      -2.667133      0.360813      7.962418
  N      -2.008407      1.420616      7.143051
  C      -0.801234      0.907465      6.441185
  C      -1.232713     -0.047002      5.316487
  C      -1.686195      2.611174      7.976557
  C      -1.750139      3.852235      7.106682
  N      -2.943843      3.723358      6.309138
  H      -0.565936      0.094013      4.444948
  H      -1.124344     -1.101377      5.634243
  H      -0.283542      1.782080      6.031746
  H      -0.135253      0.413952      7.167942
  H      -1.799837      4.746040      7.748653
  H      -0.845332      3.950707      6.476820
  H      -2.463999      2.673062      8.745819
  H      -0.707090      2.470043      8.461955
  H      -4.682168     -0.151681      8.535904
  H      -4.202947      1.488122      9.020439
  H      -2.609244     -0.564270      7.380325
  H      -2.107826      0.223862      8.901540
  C      -1.038025     -1.573111     -2.745592
  C      -1.933039     -0.462397     -2.257943
  O      -2.264984      0.436657     -3.033545
  C      -2.415556     -0.424761     -0.843204
  C      -3.171268      0.699771     -0.474017
  C      -3.679453      0.876192      0.807409
  O      -4.394855      1.980975      1.095416
  C      -3.418308     -0.122480      1.807908
  C      -3.898731      0.066468      3.135810
  O      -4.612415      1.088878      3.474569
  C      -3.487070     -0.710725      4.362556
  C      -2.669821     -1.261132      1.428536
  C      -2.174423     -1.419238      0.146213
  O      -1.444382     -2.536196     -0.184420
  C      -9.965970      8.825163      4.791742
  C      -9.696976      7.493922      4.148030
  O     -10.589584      6.967926      3.425172
  C      -8.452576      6.794962      4.403107
  C      -7.462404      7.321061      5.258481
  C      -6.309675      6.624482      5.547928
  O      -5.363582      7.123188      6.405280
  C      -6.089991      5.328097      4.984087
  C      -4.975981      4.496069      5.333201
  O      -4.937899      3.277486      4.901496
  C      -3.806753      4.870463      6.188534
  C      -7.067463      4.808137      4.104895
  C      -8.228580      5.512028      3.809761
  O      -9.145794      4.966304      2.988628
  C     -12.371550      5.651480      6.345069
  C     -11.120175      6.104545      7.064077
  O     -11.082420      7.245340      7.530523
  C      -9.941212      5.199479      7.213907
  C      -8.910100      5.682108      8.035811
  C      -7.744386      4.963164      8.273099
  O      -6.785384      5.494976      9.062380
  C      -7.575131      3.685340      7.654395
  C      -6.314677      2.974698      7.818058
  O      -5.408828      3.420915      8.569534
  C      -6.075427      1.662725      7.073791
  C      -8.613604      3.198308      6.836113
  C      -9.772044      3.925892      6.602345
  O     -10.671697      3.329268      5.760855
  H      -0.141275     -1.663789     -2.121390
  H      -0.761846     -1.356958     -3.781964
  H      -1.548193     -2.542763     -2.686684
  H      -3.356239      1.456790     -1.233794
  H      -4.649135      1.870693      2.075116
  H      -4.411909     -0.816645      4.960604
  H      -3.030019     -1.704250      4.263915
  H      -2.480217     -2.043766      2.163919
  H      -1.413566     -3.101459      0.607767
  H     -10.114823      8.683051      5.875325
  H      -9.132263      9.522433      4.652180
  H     -10.880255      9.247362      4.364194
  H      -7.624516      8.285762      5.735973
  H      -5.723379      7.925828      6.822514
  H      -3.266838      5.737421      5.758758
  H      -4.165720      5.200499      7.178090
  H      -6.917650      3.824509      3.667017
  H      -9.879244      5.678151      2.947652
  H     -12.201146      5.639329      5.255224
  H     -12.701623      4.656567      6.672542
  H     -13.168999      6.376530      6.531766
  H      -9.038758      6.659306      8.496498
  H      -6.061851      4.778717      9.082564
  H      -6.502942      1.736011      6.066305
  H      -6.652995      0.878997      7.607999
  H      -8.524549      2.239249      6.335231
  H     -11.328775      3.982468      5.467438
  N      -2.216539      2.720998      3.911665
  N      -1.569094      3.134864      3.099320
94
Coordinates from ORCA-job orca E -6714.763632753495
  N      -2.568069      0.256842      5.082383
  Mo     -3.462501      1.984404      5.572887
  N      -4.669236      1.294379      6.975951
  C      -4.121276      0.751751      8.217988
  C      -2.662490      0.375781      7.991286
  N      -1.997071      1.438926      7.183727
  C      -0.778225      0.937884      6.495388
  C      -1.190365     -0.027376      5.374480
  C      -1.695841      2.628847      8.023905
  C      -1.744992      3.868542      7.153848
  N      -2.923768      3.737269      6.334982
  H      -0.514778      0.108753      4.509315
  H      -1.079727     -1.077725      5.705372
  H      -0.271968      1.817629      6.083193
  H      -0.111331      0.458726      7.230482
  H      -1.809300      4.762111      7.794396
  H      -0.829170      3.968356      6.540933
  H      -2.491180      2.685172      8.774900
  H      -0.726849      2.489159      8.529640
  H      -4.687180     -0.145158      8.526686
  H      -4.220478      1.493955      9.027999
  H      -2.590831     -0.547756      7.409163
  H      -2.116234      0.242457      8.938274
  C      -1.178500     -1.600719     -2.803082
  C      -2.029795     -0.468596     -2.287838
  O      -2.357010      0.442499     -3.051589
  C      -2.477965     -0.425896     -0.863073
  C      -3.191265      0.718065     -0.469040
  C      -3.661600      0.902152      0.825143
  O      -4.342441      2.023297      1.135691
  C      -3.398966     -0.107664      1.815830
  C      -3.834400      0.087404      3.155077
  O      -4.525107      1.121897      3.517233
  C      -3.422122     -0.700994      4.372159
  C      -2.698210     -1.267321      1.410200
  C      -2.243961     -1.433610      0.114520
  O      -1.561217     -2.572518     -0.241305
  C      -9.953017      8.812265      4.796027
  C      -9.662458      7.498557      4.126554
  O     -10.539060      6.979256      3.380641
  C      -8.417123      6.803582      4.388792
  C      -7.443020      7.324406      5.264391
  C      -6.290084      6.631579      5.559275
  O      -5.356752      7.126581      6.431813
  C      -6.057512      5.342055      4.984707
  C      -4.945633      4.510335      5.341654
  O      -4.898741      3.295524      4.901925
  C      -3.786889      4.882292      6.210464
  C      -7.019141      4.826694      4.086128
  C      -8.178327      5.530321      3.781535
  O      -9.079891      4.992660      2.938194
  C     -12.390707      5.595479      6.299008
  C     -11.149955      6.058238      7.030245
  O     -11.128403      7.196448      7.502834
  C      -9.961976      5.165575      7.183455
  C      -8.946973      5.651342      8.022941
  C      -7.774896      4.944257      8.265879
  O      -6.834031      5.476241      9.076576
  C      -7.581835      3.676860      7.632785
  C      -6.316374      2.976847      7.804672
  O      -5.427795      3.416494      8.580491
  C      -6.059279      1.672938      7.054720
  C      -8.605441      3.185772      6.798286
  C      -9.770562      3.900868      6.560618
  O     -10.652433      3.301744      5.703023
  H      -0.278159     -1.733025     -2.192929
  H      -0.909386     -1.377210     -3.839512
  H      -1.721341     -2.552737     -2.753970
  H      -3.373605      1.483694     -1.220299
  H      -4.577088      1.912064      2.120519
  H      -4.352730     -0.826685      4.957937
  H      -2.950759     -1.687050      4.271283
  H      -2.517117     -2.061693      2.134554
  H      -1.536498     -3.144246      0.546325
  H     -10.112305      8.643644      5.874171
  H      -9.125649      9.520617      4.681547
  H     -10.867085      9.233541      4.367781
  H      -7.616692      8.281760      5.751105
  H      -5.723563      7.926173      6.848437
  H      -3.242893      5.750747      5.788649
  H      -4.155908      5.207570      7.197459
  H      -6.857802      3.849579      3.638876
  H      -9.810682      5.706610      2.889764
  H     -12.209120      5.582203      5.211575
  H     -12.716693      4.599241      6.626122
  H     -13.196095      6.313711      6.475428
  H      -9.094165      6.619955      8.495324
  H      -6.104147      4.765208      9.101124
  H      -6.473514      1.750112      6.042237
  H      -6.639511      0.883023      7.577339
  H      -8.500932      2.231899      6.291725
  H     -11.343808      3.935832      5.449804
  N      -2.161773      2.734855      3.934275
  N      -1.493798      3.142037      3.134692
94
Coordinates from ORCA-job orca E -6714.764008225208
  N      -2.543335      0.252473      5.126356
  Mo     -3.439027      1.983874      5.602340
  N      -4.657000      1.294117      6.995098
  C      -4.118794      0.749751      8.241139
  C      -2.656280      0.377058      8.028936
  N      -1.986652      1.442117      7.227862
  C      -0.763479      0.950103      6.541541
  C      -1.167893     -0.030369      5.432876
  C      -1.696703      2.632695      8.071288
  C      -1.742090      3.873116      7.202621
  N      -2.913110      3.737944      6.373131
  H      -0.482875      0.087386      4.572540
  H      -1.065030     -1.075438      5.783712
  H      -0.274027      1.833628      6.117299
  H      -0.085790      0.488805      7.278300
  H      -1.816216      4.765511      7.843840
  H      -0.821016      3.977382      6.598392
  H      -2.500195      2.683211      8.813716
  H      -0.732026      2.495029      8.585917
  H      -4.686311     -0.148699      8.542223
  H      -4.227402      1.490969      9.050787
  H      -2.576013     -0.546397      7.448163
  H      -2.119060      0.247064      8.981528
  C      -1.296431     -1.566930     -2.851875
  C      -2.139384     -0.439522     -2.312741
  O      -2.489098      0.471999     -3.066590
  C      -2.547907     -0.399112     -0.876675
  C      -3.250394      0.744229     -0.460223
  C      -3.684187      0.925662      0.846693
  O      -4.361931      2.043412      1.178512
  C      -3.390995     -0.084771      1.828649
  C      -3.788751      0.108737      3.178205
  O      -4.480110      1.138290      3.558849
  C      -3.376424     -0.698715      4.380759
  C      -2.703401     -1.244510      1.400681
  C      -2.287238     -1.408839      0.092160
  O      -1.616635     -2.548439     -0.285066
  C      -9.931168      8.796436      4.754850
  C      -9.627851      7.489289      4.078003
  O     -10.495379      6.970879      3.321468
  C      -8.383695      6.795723      4.352740
  C      -7.417202      7.322230      5.233501
  C      -6.264511      6.633397      5.538778
  O      -5.334053      7.137329      6.409451
  C      -6.028394      5.339293      4.976390
  C      -4.920450      4.509302      5.349612
  O      -4.868708      3.292821      4.914845
  C      -3.770883      4.884597      6.228942
  C      -6.981204      4.818212      4.071888
  C      -8.137205      5.520757      3.751543
  O      -9.028156      4.978753      2.899808
  C     -12.396465      5.561402      6.265828
  C     -11.158067      6.034308      6.994927
  O     -11.142417      7.174479      7.462509
  C      -9.967666      5.145916      7.156408
  C      -8.961652      5.634559      8.005012
  C      -7.789503      4.930858      8.257613
  O      -6.860763      5.460260      9.083881
  C      -7.584751      3.667363      7.621016
  C      -6.319384      2.970475      7.807597
  O      -5.440289      3.415636      8.590863
  C      -6.048767      1.667723      7.060863
  C      -8.599523      3.172640      6.778204
  C      -9.767206      3.882133      6.534375
  O     -10.638584      3.280236      5.668624
  H      -0.385837     -1.706706     -2.259174
  H      -1.046251     -1.334131     -3.891044
  H      -1.840149     -2.518640     -2.803007
  H      -3.455099      1.510674     -1.204928
  H      -4.574294      1.925545      2.167167
  H      -4.310967     -0.851489      4.954617
  H      -2.887393     -1.674407      4.267251
  H      -2.502775     -2.041605      2.116836
  H      -1.578040     -3.124123      0.499260
  H     -10.088489      8.619901      5.831791
  H      -9.110378      9.513073      4.644475
  H     -10.849134      9.211437      4.328840
  H      -7.594953      8.282454      5.713080
  H      -5.697366      7.948413      6.806561
  H      -3.218331      5.746864      5.805198
  H      -4.150307      5.220114      7.208788
  H      -6.815204      3.838834      3.631466
  H      -9.757685      5.693211      2.837238
  H     -12.208828      5.524827      5.180116
  H     -12.727731      4.573277      6.612879
  H     -13.201365      6.284597      6.422807
  H      -9.117109      6.600880      8.479460
  H      -6.129626      4.750422      9.113931
  H      -6.456410      1.740111      6.045397
  H      -6.627765      0.875682      7.581952
  H      -8.488263      2.218614      6.273425
  H     -11.359454      3.894702      5.450935
  N      -2.117428      2.736366      3.973691
  N      -1.432802      3.138847      3.186587
94
Coordinates from ORCA-job orca E -6714.764218023020
  N      -2.538683      0.261191      5.134286
  Mo     -3.434606      1.994334      5.614737
  N      -4.662746      1.291816      6.990784
  C      -4.131240      0.734824      8.234786
  C      -2.664676      0.370380      8.033512
  N      -1.993289      1.445892      7.247389
  C      -0.766525      0.971661      6.555202
  C      -1.163640     -0.016467      5.452876
  C      -1.715294      2.630432      8.104485
  C      -1.760623      3.879151      7.247740
  N      -2.924340      3.744449      6.407538
  H      -0.471072      0.089011      4.596919
  H      -1.064148     -1.057802      5.817522
  H      -0.297707      1.863144      6.123938
  H      -0.073699      0.524801      7.287188
  H      -1.845535      4.764770      7.897356
  H      -0.835001      3.995461      6.652356
  H      -2.526230      2.668029      8.839531
  H      -0.754198      2.491845      8.625767
  H      -4.698108     -0.169163      8.520857
  H      -4.249567      1.466943      9.051388
  H      -2.573801     -0.548738      7.447793
  H      -2.137077      0.237504      8.991215
  C      -1.316398     -1.607632     -2.884583
  C      -2.158523     -0.477668     -2.348656
  O      -2.525625      0.420723     -3.110777
  C      -2.549712     -0.421778     -0.908650
  C      -3.244174      0.727895     -0.494550
  C      -3.661863      0.923851      0.815363
  O      -4.329680      2.049574      1.142687
  C      -3.362076     -0.079360      1.804201
  C      -3.749268      0.121132      3.155816
  O      -4.438385      1.152952      3.537573
  C      -3.343411     -0.688625      4.355603
  C      -2.680614     -1.244532      1.378770
  C      -2.280379     -1.422680      0.067004
  O      -1.619299     -2.569467     -0.306568
  C      -9.938587      8.793140      4.746054
  C      -9.626318      7.489360      4.065917
  O     -10.485462      6.973024      3.298828
  C      -8.380502      6.799284      4.344848
  C      -7.416181      7.329839      5.226395
  C      -6.260750      6.644954      5.532557
  O      -5.327215      7.157146      6.395868
  C      -6.023686      5.348051      4.977448
  C      -4.917299      4.519343      5.358805
  O      -4.859768      3.303665      4.921568
  C      -3.776745      4.893994      6.249802
  C      -6.972755      4.824385      4.070443
  C      -8.127901      5.525758      3.743405
  O      -9.012561      4.982559      2.886227
  C     -12.404707      5.567171      6.294209
  C     -11.161108      6.039846      7.014948
  O     -11.140835      7.181204      7.479645
  C      -9.971264      5.149669      7.169984
  C      -8.964375      5.632678      8.021111
  C      -7.793174      4.926276      8.269934
  O      -6.867666      5.447554      9.104741
  C      -7.587601      3.668249      7.621957
  C      -6.324834      2.965354      7.808783
  O      -5.447436      3.402663      8.598376
  C      -6.054368      1.667216      7.053940
  C      -8.602950      3.179064      6.777067
  C      -9.772993      3.888725      6.541142
  O     -10.641994      3.293048      5.669462
  H      -0.404936     -1.748690     -2.293319
  H      -1.068826     -1.379115     -3.925573
  H      -1.863219     -2.557939     -2.832550
  H      -3.454751      1.488024     -1.244453
  H      -4.533043      1.944771      2.133757
  H      -4.284582     -0.868993      4.911421
  H      -2.832777     -1.652731      4.236782
  H      -2.475058     -2.037179      2.098758
  H      -1.580320     -3.139927      0.481729
  H     -10.082808      8.615869      5.824418
  H      -9.126844      9.519477      4.627805
  H     -10.865044      9.198024      4.328375
  H      -7.595852      8.291593      5.703064
  H      -5.682849      7.980939      6.773632
  H      -3.216837      5.752700      5.828037
  H      -4.165369      5.235189      7.224669
  H      -6.804361      3.844080      3.632467
  H      -9.745040      5.693337      2.821207
  H     -12.219334      5.508921      5.209015
  H     -12.745927      4.588657      6.660904
  H     -13.203369      6.299878      6.439699
  H      -9.119145      6.596040      8.502309
  H      -6.134641      4.739457      9.127924
  H      -6.460262      1.745844      6.038124
  H      -6.634980      0.872787      7.569848
  H      -8.492564      2.227420      6.266728
  H     -11.399167      3.881460      5.507909
  N      -2.091210      2.765120      4.005762
  N      -1.391174      3.171479      3.235768
94
Coordinates from ORCA-job orca E -6714.764310596084
  N      -2.543374      0.227403      5.156966
  Mo     -3.435592      1.968503      5.621866
  N      -4.665167      1.281117      7.004976
  C      -4.134058      0.734749      8.253624
  C      -2.667958      0.366960      8.056824
  N      -1.994843      1.433567      7.259633
  C      -0.770151      0.951901      6.568722
  C      -1.168141     -0.046249      5.477199
  C      -1.715789      2.625823      8.105676
  C      -1.759813      3.867056      7.238602
  N      -2.922874      3.726291      6.399027
  H      -0.475604      0.050350      4.620278
  H      -1.067558     -1.084202      5.852224
  H      -0.304284      1.839966      6.127434
  H      -0.074403      0.514009      7.303321
  H      -1.844715      4.757942      7.880969
  H      -0.833443      3.978399      6.643411
  H      -2.527678      2.669287      8.839175
  H      -0.755314      2.489848      8.628678
  H      -4.702512     -0.165787      8.547094
  H      -4.251839      1.474354      9.063450
  H      -2.575492     -0.558735      7.482262
  H      -2.141195      0.245715      9.016456
  C      -1.331429     -1.508134     -2.886760
  C      -2.193983     -0.402764     -2.332921
  O      -2.584874      0.495854     -3.082560
  C      -2.574800     -0.369021     -0.889381
  C      -3.278919      0.767398     -0.455982
  C      -3.688940      0.941617      0.859357
  O      -4.363199      2.056486      1.208772
  C      -3.374524     -0.072572      1.831654
  C      -3.759671      0.103160      3.186573
  O      -4.455880      1.124907      3.585029
  C      -3.345681     -0.719343      4.374631
  C      -2.681658     -1.223844      1.387384
  C      -2.286741     -1.379054      0.071323
  O      -1.613313     -2.512353     -0.321631
  C      -9.932777      8.762800      4.695721
  C      -9.623819      7.449951      4.032105
  O     -10.486260      6.922609      3.275960
  C      -8.377200      6.763933      4.313331
  C      -7.409895      7.304080      5.185163
  C      -6.253951      6.622198      5.493956
  O      -5.317459      7.143368      6.348816
  C      -6.019588      5.318772      4.952429
  C      -4.913421      4.493633      5.340577
  O      -4.857393      3.273415      4.914762
  C      -3.772314      4.875457      6.227517
  C      -6.972138      4.785501      4.054798
  C      -8.128015      5.484241      3.724557
  O      -9.017571      4.933827      2.877737
  C     -12.392330      5.585425      6.301209
  C     -11.141084      6.060180      7.006964
  O     -11.113997      7.205333      7.461402
  C      -9.953819      5.167086      7.163937
  C      -8.941513      5.653688      8.006614
  C      -7.772433      4.944395      8.257583
  O      -6.841031      5.468200      9.084222
  C      -7.575351      3.679235      7.620611
  C      -6.314572      2.972878      7.807833
  O      -5.431300      3.413564      8.589416
  C      -6.054019      1.665385      7.067177
  C      -8.596302      3.186610      6.784431
  C      -9.763728      3.899651      6.545807
  O     -10.633981      3.303516      5.676246
  H      -0.415997     -1.641305     -2.300142
  H      -1.091794     -1.259987     -3.925014
  H      -1.860024     -2.469276     -2.847235
  H      -3.502319      1.534660     -1.194689
  H      -4.555970      1.934699      2.200174
  H      -4.284967     -0.906085      4.931683
  H      -2.833456     -1.681339      4.245594
  H      -2.462901     -2.023287      2.095653
  H      -1.562466     -3.091529      0.459560
  H     -10.063393      8.603552      5.778826
  H      -9.124875      9.489789      4.556918
  H     -10.864913      9.158359      4.282014
  H      -7.587710      8.270611      5.652380
  H      -5.669631      7.974536      6.713324
  H      -3.209834      5.727214      5.794994
  H      -4.158445      5.230450      7.198218
  H      -6.806416      3.799881      3.628058
  H      -9.751439      5.643666      2.813944
  H     -12.218153      5.512734      5.215374
  H     -12.734861      4.612863      6.682857
  H     -13.186858      6.322720      6.445206
  H      -9.090323      6.622163      8.479124
  H      -6.113231      4.754060      9.112979
  H      -6.462345      1.734335      6.051723
  H      -6.637741      0.879587      7.593034
  H      -8.490924      2.231026      6.280940
  H     -11.399066      3.885350      5.528254
  N      -2.084582      2.724779      4.009164
  N      -1.379238      3.123803      3.238932
94
Coordinates from ORCA-job orca E -6714.764383986552
  N      -2.569282      0.213012      5.140985
  Mo     -3.458067      1.956656      5.609683
  N      -4.677790      1.274683      7.003872
  C      -4.137088      0.729865      8.249201
  C      -2.672225      0.363002      8.042958
  N      -2.005112      1.427500      7.237216
  C      -0.785136      0.941831      6.540026
  C      -1.190541     -0.056432      5.450546
  C      -1.718563      2.622366      8.077741
  C      -1.767602      3.860639      7.205705
  N      -2.936519      3.717489      6.374265
  H      -0.505737      0.042846      4.587399
  H      -1.082793     -1.094632      5.822856
  H      -0.317417      1.827988      6.096590
  H      -0.086722      0.501283      7.270599
  H      -1.847010      4.754354      7.845016
  H      -0.845070      3.969354      6.603812
  H      -2.525166      2.671737      8.816890
  H      -0.754684      2.487457      8.594620
  H      -4.701942     -0.171318      8.548227
  H      -4.249532      1.469512      9.059914
  H      -2.583554     -0.565286      7.471690
  H      -2.139987      0.245129      9.000108
  C      -1.235616     -1.488174     -2.859145
  C      -2.131335     -0.401017     -2.321356
  O      -2.525357      0.490932     -3.077414
  C      -2.532399     -0.372776     -0.883284
  C      -3.253959      0.756036     -0.458295
  C      -3.684402      0.924082      0.851259
  O      -4.371703      2.033372      1.192808
  C      -3.377485     -0.089208      1.825962
  C      -3.784476      0.081401      3.176179
  O      -4.488580      1.101140      3.565259
  C      -3.373934     -0.736710      4.368971
  C      -2.666578     -1.233296      1.390054
  C      -2.248704     -1.381733      0.079854
  O      -1.557406     -2.507171     -0.304699
  C      -9.938938      8.774276      4.699176
  C      -9.650655      7.447811      4.053041
  O     -10.528725      6.915413      3.318732
  C      -8.403282      6.758783      4.323562
  C      -7.423827      7.301088      5.180790
  C      -6.267615      6.616122      5.483522
  O      -5.321938      7.138386      6.327892
  C      -6.043459      5.308582      4.948186
  C      -4.934478      4.483289      5.329166
  O      -4.884121      3.260686      4.909990
  C      -3.783880      4.868766      6.202111
  C      -7.008418      4.773174      4.065211
  C      -8.165792      5.472951      3.742692
  O      -9.065638      4.918580      2.909557
  C     -12.382067      5.624698      6.334044
  C     -11.125079      6.091048      7.035121
  O     -11.084699      7.240162      7.479237
  C      -9.943707      5.190063      7.187777
  C      -8.922060      5.671905      8.022583
  C      -7.756480      4.955375      8.267581
  O      -6.812456      5.477613      9.081057
  C      -7.574555      3.685107      7.637141
  C      -6.316534      2.972949      7.818239
  O      -5.424359      3.416496      8.587632
  C      -6.066057      1.662100      7.078136
  C      -8.604054      3.197032      6.809333
  C      -9.766816      3.919006      6.572799
  O     -10.643561      3.329073      5.705765
  H      -0.330399     -1.604971     -2.252913
  H      -0.978393     -1.233828     -3.891815
  H      -1.746910     -2.459274     -2.832682
  H      -3.474171      1.522365     -1.199141
  H      -4.579446      1.909579      2.180247
  H      -4.313226     -0.919440      4.927117
  H      -2.865871     -1.701101      4.239245
  H      -2.450133     -2.031043      2.101266
  H      -1.508680     -3.087252      0.475940
  H     -10.047229      8.637462      5.787932
  H      -9.129987      9.494095      4.529056
  H     -10.877211      9.167921      4.297419
  H      -7.593554      8.271542      5.643687
  H      -5.666555      7.974235      6.689081
  H      -3.224582      5.716435      5.757615
  H      -4.158910      5.232454      7.174004
  H      -6.851319      3.783589      3.643789
  H      -9.801522      5.625993      2.850682
  H     -12.214083      5.551402      5.247047
  H     -12.729630      4.654374      6.717589
  H     -13.171070      6.367205      6.483354
  H      -9.059878      6.644100      8.491148
  H      -6.089174      4.760375      9.105701
  H      -6.482295      1.730327      6.065624
  H      -6.648602      0.879658      7.609689
  H      -8.508118      2.239164      6.307551
  H     -11.407465      3.913587      5.562101
  N      -2.117313      2.707380      3.987511
  N      -1.418086      3.104782      3.212094
94
Coordinates from ORCA-job orca E -6714.764450359135
  N      -2.593474      0.190877      5.134081
  Mo     -3.482215      1.938467      5.599560
  N      -4.691547      1.263001      7.005155
  C      -4.142077      0.718676      8.246970
  C      -2.677064      0.355770      8.033604
  N      -2.018000      1.419306      7.220036
  C      -0.801152      0.933471      6.517625
  C      -1.210587     -0.069200      5.433463
  C      -1.727596      2.617121      8.055041
  C      -1.781645      3.851813      7.177702
  N      -2.954187      3.703888      6.351843
  H      -0.533361      0.031107      4.564144
  H      -1.092865     -1.105866      5.807061
  H      -0.335788      1.818745      6.069772
  H      -0.097819      0.494784      7.244585
  H      -1.859157      4.748281      7.813478
  H      -0.861708      3.959860      6.571487
  H      -2.530820      2.671513      8.797663
  H      -0.761305      2.484700      8.567858
  H      -4.702208     -0.184502      8.549213
  H      -4.251753      1.457041      9.059344
  H      -2.588885     -0.575248      7.466566
  H      -2.140886      0.243675      8.989294
  C      -1.148838     -1.446180     -2.833839
  C      -2.074718     -0.378510     -2.307229
  O      -2.476755      0.506446     -3.067429
  C      -2.495428     -0.362443     -0.875237
  C      -3.226695      0.760756     -0.451168
  C      -3.674725      0.917709      0.853617
  O      -4.367232      2.024343      1.193726
  C      -3.380208     -0.102731      1.824798
  C      -3.802647      0.056307      3.172018
  O      -4.507876      1.076221      3.562582
  C      -3.394344     -0.762019      4.365305
  C      -2.661335     -1.242469      1.388565
  C      -2.223318     -1.378687      0.083439
  O      -1.524323     -2.499505     -0.300524
  C      -9.949824      8.773662      4.676676
  C      -9.677656      7.433041      4.052687
  O     -10.566826      6.893099      3.337953
  C      -8.429636      6.743270      4.318852
  C      -7.440852      7.291269      5.161814
  C      -6.284177      6.605591      5.462829
  O      -5.330905      7.133664      6.295063
  C      -6.068484      5.291931      4.939172
  C      -4.956915      4.467699      5.316481
  O      -4.911827      3.242341      4.906477
  C      -3.796658      4.858153      6.173947
  C      -7.043335      4.750921      4.070867
  C      -8.201505      5.450229      3.750688
  O      -9.108855      4.889803      2.930142
  C     -12.364635      5.671403      6.375964
  C     -11.097624      6.130493      7.063786
  O     -11.043343      7.281911      7.500812
  C      -9.924664      5.218965      7.213983
  C      -8.893930      5.694425      8.041551
  C      -7.732603      4.969756      8.281126
  O      -6.777148      5.490439      9.082144
  C      -7.567065      3.693709      7.657373
  C      -6.313584      2.971623      7.832116
  O      -5.410760      3.413174      8.589582
  C      -6.077767      1.656829      7.092633
  C      -8.606171      3.211264      6.838938
  C      -9.763161      3.943559      6.603696
  O     -10.646447      3.360526      5.739463
  H      -0.257673     -1.556601     -2.205838
  H      -0.869611     -1.177753     -3.857268
  H      -1.647098     -2.424537     -2.831238
  H      -3.439492      1.531896     -1.189273
  H      -4.591104      1.893896      2.176403
  H      -4.334003     -0.947666      4.921805
  H      -2.886858     -1.726149      4.231173
  H      -2.453090     -2.045016      2.097022
  H      -1.482906     -3.086083      0.475591
  H     -10.033331      8.663331      5.770456
  H      -9.143443      9.487557      4.470825
  H     -10.895906      9.160718      4.286951
  H      -7.604476      8.266995      5.616152
  H      -5.666651      7.978414      6.643737
  H      -3.239065      5.698314      5.713017
  H      -4.158888      5.236128      7.145180
  H      -6.893096      3.756326      3.658412
  H      -9.846986      5.593589      2.874039
  H     -12.209601      5.594548      5.287319
  H     -12.715593      4.704912      6.766928
  H     -13.147066      6.419337      6.533655
  H      -9.020033      6.670237      8.506067
  H      -6.057448      4.770594      9.102453
  H      -6.502927      1.725078      6.083674
  H      -6.660331      0.879507      7.631052
  H      -8.522071      2.249929      6.341192
  H     -11.418739      3.938616      5.616291
  N      -2.148584      2.684110      3.968285
  N      -1.449575      3.078069      3.191036
94
Coordinates from ORCA-job orca E -6714.764496569940
  N      -2.602264      0.169507      5.140368
  Mo     -3.495966      1.920157      5.598304
  N      -4.697361      1.247990      7.011317
  C      -4.142162      0.703410      8.250469
  C      -2.675018      0.348633      8.034778
  N      -2.024665      1.413427      7.216457
  C      -0.807736      0.932491      6.511357
  C      -1.215072     -0.075936      5.431856
  C      -1.736719      2.613641      8.048125
  C      -1.796093      3.845637      7.167687
  N      -2.968753      3.690848      6.343352
  H      -0.544223      0.027682      4.557893
  H      -1.084482     -1.110376      5.807366
  H      -0.347862      1.818903      6.060168
  H      -0.099516      0.498831      7.236498
  H      -1.877109      4.743359      7.801230
  H      -0.876850      3.956898      6.560861
  H      -2.539325      2.668781      8.791401
  H      -0.769369      2.485313      8.559755
  H      -4.696695     -0.203481      8.551830
  H      -4.254059      1.439072      9.064962
  H      -2.581629     -0.584288      7.471927
  H      -2.137514      0.244169      8.990528
  C      -1.111892     -1.373282     -2.818520
  C      -2.070744     -0.335037     -2.291634
  O      -2.490450      0.544637     -3.048322
  C      -2.497240     -0.338094     -0.861918
  C      -3.237880      0.775266     -0.427817
  C      -3.691077      0.914522      0.876914
  O      -4.390631      2.013669      1.227607
  C      -3.393854     -0.114990      1.837657
  C      -3.818499      0.027060      3.185317
  O      -4.530301      1.041257      3.584805
  C      -3.396883     -0.790350      4.374726
  C      -2.668737     -1.246600      1.390058
  C      -2.224117     -1.364441      0.085510
  O      -1.519319     -2.477625     -0.309625
  C      -9.949350      8.767935      4.629965
  C      -9.688623      7.415050      4.027669
  O     -10.585204      6.867262      3.328744
  C      -8.441951      6.724266      4.297094
  C      -7.449400      7.278298      5.131371
  C      -6.294203      6.592533      5.437203
  O      -5.337792      7.126693      6.261664
  C      -6.083986      5.272328      4.927789
  C      -4.971729      4.450276      5.307766
  O      -4.928749      3.221967      4.907464
  C      -3.805334      4.847036      6.153519
  C      -7.063368      4.724667      4.069075
  C      -8.219903      5.424022      3.743350
  O      -9.129559      4.858266      2.929364
  C     -12.338762      5.705872      6.391791
  C     -11.066893      6.158126      7.075318
  O     -10.998563      7.314288      7.497220
  C      -9.901960      5.237413      7.228211
  C      -8.867273      5.705896      8.054870
  C      -7.710410      4.973769      8.293025
  O      -6.749094      5.489318      9.090321
  C      -7.555745      3.695197      7.671649
  C      -6.305834      2.965988      7.842933
  O      -5.397413      3.404296      8.595050
  C      -6.081371      1.646768      7.107468
  C      -8.600253      3.218469      6.857164
  C      -9.751251      3.959796      6.620230
  O     -10.635208      3.386143      5.751335
  H      -0.232858     -1.480059     -2.173356
  H      -0.816409     -1.079636     -3.830356
  H      -1.591869     -2.360269     -2.847313
  H      -3.453485      1.552911     -1.158114
  H      -4.619286      1.869908      2.207160
  H      -4.332169     -0.987054      4.934648
  H      -2.883150     -1.749969      4.232677
  H      -2.460532     -2.056600      2.089948
  H      -1.477236     -3.073262      0.459413
  H     -10.009647      8.683201      5.727257
  H      -9.147552      9.476679      4.390571
  H     -10.903030      9.146804      4.251057
  H      -7.609798      8.259071      5.575631
  H      -5.664818      7.982293      6.591460
  H      -3.246912      5.677339      5.675362
  H      -4.157382      5.242740      7.121232
  H      -6.917271      3.725190      3.667188
  H      -9.867076      5.561273      2.869218
  H     -12.187696      5.620512      5.303527
  H     -12.697681      4.745587      6.791166
  H     -13.114849      6.460661      6.548039
  H      -8.985858      6.683195      8.518050
  H      -6.034122      4.765169      9.109500
  H      -6.512921      1.712815      6.101138
  H      -6.663726      0.874200      7.652674
  H      -8.524572      2.255243      6.361933
  H     -11.418354      3.954035      5.652028
  N      -2.164087      2.665565      3.963273
  N      -1.460949      3.057426      3.189205
94
Coordinates from ORCA-job orca E -6714.764524294063
  N      -2.603344      0.163518      5.145015
  Mo     -3.501728      1.912358      5.603533
  N      -4.698317      1.239521      7.019985
  C      -4.139549      0.694760      8.257529
  C      -2.671862      0.343570      8.038694
  N      -2.026141      1.409940      7.219030
  C      -0.808802      0.932132      6.512633
  C      -1.214776     -0.077470      5.433487
  C      -1.740086      2.610951      8.050002
  C      -1.803444      3.842848      7.169785
  N      -2.976324      3.685079      6.346235
  H      -0.546065      0.028917      4.558166
  H      -1.080069     -1.111708      5.808009
  H      -0.350979      1.819570      6.061421
  H      -0.099120      0.499664      7.237119
  H      -1.886985      4.740104      7.803755
  H      -0.884772      3.957350      6.562578
  H      -2.541795      2.664494      8.794359
  H      -0.771719      2.485163      8.560394
  H      -4.691309     -0.213792      8.559049
  H      -4.251465      1.429287      9.073005
  H      -2.577527     -0.589005      7.475463
  H      -2.132172      0.240361      8.993372
  C      -1.111683     -1.348385     -2.818374
  C      -2.073866     -0.314551     -2.288542
  O      -2.498802      0.564132     -3.043519
  C      -2.500490     -0.323465     -0.859074
  C      -3.239991      0.788739     -0.419771
  C      -3.693106      0.922432      0.885545
  O      -4.392545      2.020313      1.240902
  C      -3.395995     -0.111615      1.841962
  C      -3.818521      0.025272      3.190595
  O      -4.530570      1.038173      3.595460
  C      -3.395778     -0.796513      4.376544
  C      -2.673249     -1.242412      1.388553
  C      -2.229176     -1.354803      0.083401
  O      -1.527699     -2.467894     -0.317873
  C      -9.952080      8.761429      4.599026
  C      -9.691062      7.405219      4.004168
  O     -10.584877      6.856679      3.302525
  C      -8.446384      6.713536      4.281812
  C      -7.455403      7.270416      5.116219
  C      -6.301292      6.585245      5.427664
  O      -5.345919      7.122171      6.251452
  C      -6.091027      5.262538      4.924646
  C      -4.979431      4.441630      5.308932
  O      -4.937087      3.211624      4.914026
  C      -3.811348      4.841415      6.151085
  C      -7.069077      4.711562      4.066546
  C      -8.224150      5.410469      3.734698
  O      -9.132002      4.841662      2.920691
  C     -12.325340      5.721082      6.397525
  C     -11.048990      6.171221      7.074311
  O     -10.975777      7.327272      7.495547
  C      -9.889243      5.244590      7.232125
  C      -8.853524      5.710718      8.058550
  C      -7.699593      4.974628      8.298965
  O      -6.736827      5.488577      9.095414
  C      -7.549530      3.694106      7.680354
  C      -6.302349      2.960334      7.853675
  O      -5.392349      3.396942      8.604596
  C      -6.081726      1.639174      7.120249
  C      -8.595852      3.219252      6.867092
  C      -9.743839      3.964529      6.627892
  O     -10.629909      3.392205      5.760186
  H      -0.235865     -1.460108     -2.169707
  H      -0.811523     -1.047139     -3.826646
  H      -1.591645     -2.335088     -2.857469
  H      -3.455024      1.569943     -1.146473
  H      -4.621620      1.871666      2.219913
  H      -4.330214     -0.997918      4.936175
  H      -2.879560     -1.754211      4.230642
  H      -2.466961     -2.056514      2.084334
  H      -1.486494     -3.067457      0.448192
  H     -10.012503      8.683339      5.696503
  H      -9.150000      9.468380      4.355023
  H     -10.905580      9.138270      4.217522
  H      -7.616197      8.253412      5.555446
  H      -5.671231      7.981148      6.574098
  H      -3.252423      5.667928      5.666601
  H      -4.160738      5.244051      7.116929
  H      -6.922603      3.710328      3.669143
  H      -9.868784      5.544805      2.855484
  H     -12.179011      5.632756      5.308896
  H     -12.685603      4.762946      6.800973
  H     -13.098582      6.478467      6.555628
  H      -8.968396      6.689743      8.519145
  H      -6.023491      4.762728      9.114839
  H      -6.516675      1.703517      6.115261
  H      -6.662711      0.868193      7.669110
  H      -8.524520      2.253880      6.375309
  H     -11.412954      3.960610      5.662612
  N      -2.172239      2.660051      3.966522
  N      -1.467585      3.052584      3.193672
94
Coordinates from ORCA-job orca E -6714.764573304519
  N      -2.595464      0.153809      5.161625
  Mo     -3.509642      1.895696      5.621868
  N      -4.695459      1.216199      7.043527
  C      -4.129480      0.669835      8.277080
  C      -2.659508      0.330828      8.052728
  N      -2.025859      1.403997      7.233178
  C      -0.805171      0.938609      6.524817
  C      -1.203351     -0.072584      5.444012
  C      -1.749523      2.605894      8.065580
  C      -1.823657      3.839018      7.188712
  N      -2.994851      3.672925      6.364581
  H      -0.539318      0.044564      4.566545
  H      -1.055844     -1.106431      5.814544
  H      -0.354736      1.830775      6.075730
  H      -0.092134      0.510309      7.248514
  H      -1.917013      4.733339      7.825612
  H      -0.905540      3.964880      6.582723
  H      -2.550966      2.650989      8.810638
  H      -0.779584      2.487534      8.574833
  H      -4.673758     -0.244109      8.575725
  H      -4.244575      1.400143      9.095761
  H      -2.559337     -0.599428      7.486870
  H      -2.115553      0.230389      9.005254
  C      -1.144351     -1.275449     -2.826398
  C      -2.118414     -0.259756     -2.283082
  O      -2.563486      0.616081     -3.029730
  C      -2.534632     -0.284683     -0.851093
  C      -3.274378      0.820459     -0.394380
  C      -3.718114      0.938666      0.915600
  O      -4.420274      2.029457      1.287935
  C      -3.407795     -0.104098      1.859326
  C      -3.817728      0.018002      3.212283
  O      -4.534359      1.023179      3.633428
  C      -3.380864     -0.810082      4.388021
  C      -2.686952     -1.228369      1.387602
  C      -2.253989     -1.325722      0.077792
  O      -1.556915     -2.434379     -0.343044
  C      -9.949001      8.747053      4.512542
  C      -9.685271      7.384150      3.933993
  O     -10.571434      6.832627      3.225421
  C      -8.447980      6.689257      4.236728
  C      -7.464382      7.252009      5.075929
  C      -6.315124      6.567465      5.405230
  O      -5.365630      7.109752      6.231938
  C      -6.103442      5.239006      4.917765
  C      -4.995404      4.420897      5.316939
  O      -4.952143      3.187074      4.934021
  C      -3.826778      4.828264      6.154816
  C      -7.074844      4.680779      4.056790
  C      -8.224269      5.379774      3.705701
  O      -9.125109      4.805203      2.887649
  C     -12.283492      5.749086      6.386633
  C     -11.002614      6.193043      7.059293
  O     -10.915992      7.352476      7.467792
  C      -9.855458      5.253303      7.234066
  C      -8.820523      5.713834      8.063975
  C      -7.674587      4.968001      8.314113
  O      -6.712077      5.476382      9.114135
  C      -7.532504      3.684048      7.700516
  C      -6.292009      2.940211      7.881291
  O      -5.380468      3.371897      8.632829
  C      -6.077945      1.615871      7.151970
  C      -8.580140      3.213922      6.886034
  C      -9.720201      3.968204      6.638596
  O     -10.608484      3.399851      5.770308
  H      -0.272414     -1.395454     -2.174396
  H      -0.840262     -0.951807     -3.826550
  H      -1.618299     -2.263828     -2.890070
  H      -3.497592      1.608725     -1.110859
  H      -4.640449      1.867847      2.267659
  H      -4.309616     -1.026808      4.951237
  H      -2.853664     -1.760172      4.232530
  H      -2.475634     -2.050836      2.071906
  H      -1.508865     -3.042233      0.416086
  H     -10.011041      8.683270      5.610438
  H      -9.146547      9.450562      4.260036
  H     -10.901702      9.118577      4.123890
  H      -7.627320      8.239811      5.503182
  H      -5.687529      7.976635      6.536270
  H      -3.265471      5.645942      5.657345
  H      -4.173065      5.246733      7.114955
  H      -6.926376      3.675682      3.670270
  H      -9.857174      5.511447      2.804845
  H     -12.137323      5.649190      5.299154
  H     -12.653182      4.798398      6.798926
  H     -13.049594      6.515074      6.537747
  H      -8.928373      6.696435      8.518563
  H      -6.004020      4.744826      9.138180
  H      -6.520239      1.675905      6.150039
  H      -6.654350      0.847245      7.708901
  H      -8.516858      2.244535      6.401287
  H     -11.388992      3.971732      5.672616
  N      -2.184880      2.654751      3.983506
  N      -1.475831      3.051458      3.216659
94
Coordinates from ORCA-job orca E -6714.763296483336
  N      -2.606008      0.101354      5.198080
  Mo     -3.537814      1.842475      5.652942
  N      -4.702563      1.165037      7.093393
  C      -4.116994      0.634039      8.327093
  C      -2.644830      0.309331      8.092851
  N      -2.031327      1.383524      7.256642
  C      -0.811071      0.926174      6.540892
  C      -1.208901     -0.106165      5.475265
  C      -1.756383      2.597170      8.076824
  C      -1.852627      3.822800      7.188132
  N      -3.029713      3.635752      6.374142
  H      -0.552569      0.003237      4.588270
  H      -1.046823     -1.135446      5.860576
  H      -0.376484      1.822161      6.076093
  H      -0.080648      0.514701      7.263406
  H      -1.951265      4.722793      7.819368
  H      -0.940228      3.955886      6.573773
  H      -2.549626      2.644750      8.831212
  H      -0.779010      2.492915      8.577248
  H      -4.648246     -0.284837      8.639717
  H      -4.230788      1.369992      9.142561
  H      -2.539357     -0.627304      7.536486
  H      -2.092275      0.224986      9.044105
  C      -1.139252     -1.061458     -2.849437
  C      -2.166677     -0.128161     -2.282875
  O      -2.660961      0.727341     -3.018741
  C      -2.570955     -0.204798     -0.839879
  C      -3.335468      0.852525     -0.348344
  C      -3.771640      0.924277      0.975314
  O      -4.493897      1.976882      1.382876
  C      -3.432657     -0.119808      1.896384
  C      -3.835309     -0.036056      3.261659
  O      -4.565449      0.943578      3.714802
  C      -3.374047     -0.871010      4.421065
  C      -2.687887     -1.201501      1.389470
  C      -2.258586     -1.250055      0.067295
  O      -1.538292     -2.314560     -0.388104
  C      -9.932192      8.746903      4.357553
  C      -9.694360      7.349737      3.839594
  O     -10.590947      6.786077      3.152345
  C      -8.466879      6.642915      4.168945
  C      -7.472054      7.224302      4.986891
  C      -6.329065      6.534070      5.337025
  O      -5.367241      7.096458      6.139749
  C      -6.135898      5.181227      4.895442
  C      -5.029523      4.366126      5.312099
  O      -4.992521      3.119333      4.961554
  C      -3.852406      4.794556      6.129575
  C      -7.119432      4.602569      4.058838
  C      -8.261690      5.305516      3.685448
  O      -9.170773      4.709473      2.889500
  C     -12.215163      5.822101      6.383841
  C     -10.918040      6.258888      7.033304
  O     -10.799359      7.433589      7.404731
  C      -9.796718      5.288449      7.237623
  C      -8.750057      5.746835      8.056108
  C      -7.620843      4.978486      8.322607
  O      -6.644596      5.487826      9.106858
  C      -7.508436      3.672832      7.738412
  C      -6.279152      2.909735      7.928677
  O      -5.357408      3.344868      8.667520
  C      -6.084325      1.567524      7.219608
  C      -8.569763      3.202593      6.939636
  C      -9.694591      3.978607      6.675913
  O     -10.596664      3.409368      5.819606
  H      -0.289945     -1.159125     -2.180906
  H      -0.835717     -0.689524     -3.844397
  H      -1.552062     -2.062597     -2.954922
  H      -3.583236      1.643694     -1.048658
  H      -4.702903      1.792960      2.364870
  H      -4.292203     -1.122617      4.993346
  H      -2.823346     -1.805519      4.238033
  H      -2.453246     -2.025214      2.056602
  H      -1.468144     -2.933848      0.359192
  H      -9.965583      8.744110      5.463782
  H      -9.129156      9.432736      4.044815
  H     -10.891458      9.106662      3.970719
  H      -7.620545      8.234769      5.378509
  H      -5.667692      7.992160      6.400406
  H      -3.289635      5.592763      5.594984
  H      -4.184882      5.253914      7.081043
  H      -6.985275      3.577628      3.707482
  H      -9.899701      5.419418      2.786253
  H     -12.075658      5.674109      5.291757
  H     -12.611599      4.891404      6.840555
  H     -12.960462      6.621256      6.513908
  H      -8.833153      6.748859      8.484577
  H      -5.948903      4.743030      9.141945
  H      -6.543534      1.610181      6.221273
  H      -6.654842      0.809838      7.800943
  H      -8.529850      2.214993      6.478557
  H     -11.380251      3.974371      5.732283
  N      -2.224729      2.602126      4.003012
  N      -1.512107      2.991545      3.236562
94
Coordinates from ORCA-job orca E -6714.763253517860
  N      -2.610996      0.101166      5.198200
  Mo     -3.553448      1.828049      5.684966
  N      -4.697262      1.126345      7.128306
  C      -4.091155      0.608824      8.358265
  C      -2.619173      0.296570      8.109394
  N      -2.023531      1.375952      7.265566
  C      -0.810020      0.926224      6.533469
  C      -1.216845     -0.114079      5.480234
  C      -1.738463      2.589459      8.083254
  C      -1.869196      3.819574      7.204080
  N      -3.060395      3.621334      6.414591
  H      -0.560761     -0.019699      4.591343
  H      -1.061756     -1.140527      5.875800
  H      -0.390166      1.825770      6.057529
  H      -0.061352      0.523669      7.245848
  H      -1.965634      4.714005      7.843887
  H      -0.971524      3.970193      6.572247
  H      -2.510141      2.628342      8.859139
  H      -0.747616      2.493072      8.557104
  H      -4.609527     -0.313045      8.684712
  H      -4.200726      1.348861      9.170323
  H      -2.510783     -0.641558      7.555551
  H      -2.057084      0.218200      9.056144
  C      -1.181833     -0.968437     -2.837087
  C      -2.219559     -0.049593     -2.265898
  O      -2.728730      0.816528     -2.997635
  C      -2.610193     -0.151163     -0.820710
  C      -3.381221      0.899175     -0.320680
  C      -3.810097      0.949996      1.004688
  O      -4.534945      2.000864      1.423430
  C      -3.462221     -0.108005      1.916035
  C      -3.862631     -0.037525      3.280149
  O      -4.589609      0.934931      3.743728
  C      -3.382870     -0.877695      4.432362
  C      -2.707748     -1.185120      1.402200
  C      -2.281090     -1.213160      0.080091
  O      -1.547317     -2.270562     -0.382065
  C      -9.912800      8.761293      4.264466
  C      -9.696101      7.338730      3.798764
  O     -10.601408      6.763241      3.132137
  C      -8.476869      6.625912      4.148192
  C      -7.470930      7.222759      4.942764
  C      -6.333559      6.529455      5.308291
  O      -5.358035      7.111857      6.082795
  C      -6.157418      5.157265      4.908914
  C      -5.052942      4.344644      5.336682
  O      -5.018799      3.092873      5.002428
  C      -3.872552      4.782907      6.145340
  C      -7.152613      4.563134      4.095745
  C      -8.288720      5.268449      3.706424
  O      -9.208259      4.657650      2.933673
  C     -12.147957      5.838595      6.316281
  C     -10.854730      6.265994      6.973901
  O     -10.722628      7.444847      7.329770
  C      -9.752506      5.278479      7.207038
  C      -8.708794      5.735798      8.028702
  C      -7.595740      4.953658      8.319696
  O      -6.622556      5.460441      9.107625
  C      -7.495366      3.637007      7.754891
  C      -6.274518      2.866255      7.961439
  O      -5.354069      3.307515      8.696225
  C      -6.081264      1.515456      7.267954
  C      -8.555188      3.166293      6.955766
  C      -9.665360      3.954248      6.668988
  O     -10.566170      3.383106      5.812086
  H      -0.322623     -1.058329     -2.167041
  H      -0.895129     -0.576314     -3.832700
  H      -1.578641     -1.987487     -2.945674
  H      -3.640591      1.703655     -1.015652
  H      -4.739178      1.806083      2.402431
  H      -4.289061     -1.145843      5.020586
  H      -2.824067     -1.805188      4.227418
  H      -2.460218     -2.019764      2.064616
  H      -1.463768     -2.904572      0.360864
  H      -9.926953      8.807478      5.374474
  H      -9.108583      9.429495      3.906744
  H     -10.875044      9.112261      3.877140
  H      -7.605007      8.251020      5.300663
  H      -5.636603      8.032164      6.298716
  H      -3.304204      5.565600      5.590539
  H      -4.198130      5.269073      7.087979
  H      -7.032839      3.523324      3.776429
  H      -9.931103      5.373320      2.814099
  H     -11.995951      5.672015      5.226860
  H     -12.565975      4.917683      6.784128
  H     -12.879376      6.654892      6.426510
  H      -8.780011      6.748987      8.438289
  H      -5.935754      4.707745      9.157578
  H      -6.551159      1.542049      6.273346
  H      -6.639443      0.760081      7.866242
  H      -8.523922      2.169639      6.508882
  H     -11.321441      3.954772      5.691461
  N      -2.259469      2.612164      4.035572
  N      -1.556830      3.016770      3.270042
94
Coordinates from ORCA-job orca E -6714.763432440094
  N      -2.604126      0.144282      5.174791
  Mo     -3.554671      1.851745      5.707834
  N      -4.689576      1.113984      7.136686
  C      -4.072301      0.600714      8.361850
  C      -2.601523      0.295399      8.104606
  N      -2.012855      1.385292      7.269249
  C      -0.802244      0.944979      6.524114
  C      -1.215169     -0.089261      5.470548
  C      -1.718746      2.589509      8.097298
  C      -1.873940      3.830132      7.238228
  N      -3.076211      3.632386      6.465073
  H      -0.551786     -0.005419      4.585977
  H      -1.074384     -1.116571      5.868339
  H      -0.391149      1.850309      6.049005
  H      -0.040714      0.542292      7.226053
  H      -1.966683      4.714235      7.893168
  H      -0.986624      3.998089      6.594963
  H      -2.473437      2.615655      8.890112
  H      -0.717771      2.493621      8.549681
  H      -4.583513     -0.322516      8.693050
  H      -4.179459      1.339775      9.173683
  H      -2.491955     -0.638287      7.543033
  H      -2.035012      0.208519      9.048032
  C      -1.198961     -1.044310     -2.861577
  C      -2.244952     -0.119278     -2.292686
  O      -2.767994      0.721191     -3.029384
  C      -2.624152     -0.188889     -0.841865
  C      -3.413532      0.863763     -0.350281
  C      -3.839785      0.942357      0.976543
  O      -4.578859      1.996121      1.385874
  C      -3.475017     -0.090128      1.895754
  C      -3.877803      0.004280      3.259857
  O      -4.610376      0.978821      3.726705
  C      -3.382535     -0.837970      4.412692
  C      -2.695834     -1.170404      1.392911
  C      -2.268262     -1.223613      0.070676
  O      -1.507339     -2.279206     -0.379514
  C      -9.895303      8.812503      4.286859
  C      -9.694266      7.381857      3.836780
  O     -10.606156      6.814573      3.171400
  C      -8.481722      6.657392      4.192043
  C      -7.466035      7.250442      4.978167
  C      -6.331379      6.550003      5.343700
  O      -5.344959      7.131150      6.106457
  C      -6.166437      5.175146      4.953361
  C      -5.062266      4.360918      5.378029
  O      -5.027612      3.111833      5.040659
  C      -3.885710      4.795596      6.193146
  C      -7.171034      4.584741      4.149692
  C      -8.304512      5.294996      3.761200
  O      -9.232253      4.684708      3.000302
  C     -12.123581      5.815733      6.227349
  C     -10.845432      6.240899      6.913186
  O     -10.720185      7.417309      7.274408
  C      -9.750363      5.249354      7.169102
  C      -8.715114      5.709363      7.999764
  C      -7.610109      4.923963      8.311794
  O      -6.647511      5.432720      9.109663
  C      -7.504991      3.603804      7.754674
  C      -6.285391      2.834662      7.974230
  O      -5.374441      3.276990      8.719989
  C      -6.079625      1.485530      7.280856
  C      -8.556157      3.130227      6.945923
  C      -9.661912      3.919102      6.642400
  O     -10.559671      3.342236      5.783635
  H      -0.316286     -1.094054     -2.222820
  H      -0.941122     -0.691214     -3.871383
  H      -1.579521     -2.068829     -2.919107
  H      -3.690502      1.648452     -1.053532
  H      -4.781546      1.829684      2.366118
  H      -4.279598     -1.120696      5.014830
  H      -2.816826     -1.760955      4.190000
  H      -2.426444     -1.985888      2.065261
  H      -1.404835     -2.893971      0.370288
  H      -9.907767      8.874846      5.396707
  H      -9.083752      9.469748      3.918459
  H     -10.854842      9.167787      3.897291
  H      -7.588357      8.284234      5.326404
  H      -5.611553      8.059042      6.311615
  H      -3.313814      5.577858      5.642439
  H      -4.215135      5.282247      7.134570
  H      -7.061818      3.541370      3.839051
  H      -9.955327      5.402577      2.882052
  H     -11.945618      5.644112      5.142652
  H     -12.555787      4.896265      6.687201
  H     -12.853000      6.637609      6.316428
  H      -8.785956      6.728510      8.398275
  H      -5.960887      4.679843      9.172060
  H      -6.552003      1.506997      6.286816
  H      -6.628412      0.723667      7.879777
  H      -8.519795      2.130347      6.501761
  H     -11.286679      3.920527      5.623920
  N      -2.271600      2.671883      4.074665
  N      -1.584383      3.106212      3.314435
94
Coordinates from ORCA-job orca E -6714.764416636639
  N      -2.559367      0.209235      5.168301
  Mo     -3.519208      1.898679      5.726091
  N      -4.662964      1.127365      7.126816
  C      -4.053784      0.613718      8.354996
  C      -2.581728      0.311656      8.106672
  N      -1.987609      1.412157      7.290005
  C      -0.772423      0.982638      6.545938
  C      -1.180746     -0.047590      5.489393
  C      -1.696185      2.605305      8.134714
  C      -1.859678      3.857303      7.294536
  N      -3.062386      3.663931      6.520982
  H      -0.500426      0.021377      4.616662
  H      -1.064640     -1.075030      5.893127
  H      -0.367914      1.892840      6.074385
  H      -0.007212      0.581687      7.245770
  H      -1.955699      4.730777      7.963461
  H      -0.974366      4.039058      6.651772
  H      -2.446480      2.617582      8.931930
  H      -0.693063      2.507908      8.581660
  H      -4.564895     -0.310695      8.681426
  H      -4.168183      1.351102      9.166632
  H      -2.468191     -0.615333      7.534510
  H      -2.022006      0.211747      9.052280
  C      -1.355931     -1.188516     -2.897196
  C      -2.335096     -0.198515     -2.321307
  O      -2.832104      0.654863     -3.059566
  C      -2.678760     -0.231349     -0.861990
  C      -3.432129      0.843423     -0.374335
  C      -3.826452      0.952951      0.958171
  O      -4.533230      2.024628      1.360958
  C      -3.463849     -0.065937      1.887983
  C      -3.834928      0.060737      3.256047
  O      -4.541850      1.044720      3.724627
  C      -3.335836     -0.773310      4.406891
  C      -2.717582     -1.166124      1.390784
  C      -2.322156     -1.253048      0.062687
  O      -1.590030     -2.328046     -0.380396
  C      -9.874535      8.853237      4.370539
  C      -9.660716      7.440400      3.882051
  O     -10.561417      6.894938      3.187055
  C      -8.451814      6.708327      4.237871
  C      -7.444851      7.285095      5.044718
  C      -6.310761      6.581516      5.406541
  O      -5.330826      7.148757      6.185474
  C      -6.138260      5.218988      4.993694
  C      -5.035379      4.401922      5.415661
  O      -4.991930      3.159960      5.061306
  C      -3.873912      4.826926      6.254849
  C      -7.133698      4.644180      4.170626
  C      -8.265162      5.357867      3.783921
  O      -9.182978      4.759824      3.004407
  C     -12.133659      5.727318      6.100073
  C     -10.890055      6.154873      6.839038
  O     -10.798984      7.317826      7.229582
  C      -9.783412      5.180699      7.102876
  C      -8.775158      5.642331      7.961532
  C      -7.667573      4.869689      8.288959
  O      -6.737395      5.374821      9.121891
  C      -7.526384      3.565790      7.712818
  C      -6.301811      2.812446      7.951803
  O      -5.418733      3.256334      8.726825
  C      -6.060920      1.473996      7.251831
  C      -8.548390      3.091766      6.872300
  C      -9.660396      3.865057      6.558492
  O     -10.536066      3.284117      5.681918
  H      -0.441879     -1.258523     -2.296631
  H      -1.134622     -0.875406     -3.923062
  H      -1.777647     -2.200060     -2.902220
  H      -3.707986      1.619370     -1.085908
  H      -4.717992      1.888420      2.345555
  H      -4.228346     -1.063433      5.015267
  H      -2.758121     -1.689780      4.181367
  H      -2.447895     -1.972452      2.071893
  H      -1.485290     -2.932651      0.377553
  H      -9.914812      8.878005      5.475991
  H      -9.056533      9.518893      4.045268
  H     -10.824546      9.221902      3.972337
  H      -7.571370      8.310287      5.409088
  H      -5.602173      8.067609      6.407516
  H      -3.297812      5.619242      5.727963
  H      -4.222346      5.295377      7.197087
  H      -7.019637      3.609366      3.843413
  H      -9.905763      5.476655      2.886519
  H     -11.912257      5.581331      5.027070
  H     -12.566238      4.797131      6.522117
  H     -12.876227      6.533369      6.172391
  H      -8.871303      6.650777      8.373379
  H      -6.041067      4.633662      9.190994
  H      -6.517326      1.495961      6.251336
  H      -6.604502      0.698493      7.836632
  H      -8.484504      2.102935      6.412929
  H     -11.248557      3.866205      5.492796
  N      -2.230358      2.749562      4.116514
  N      -1.545175      3.202430      3.366856
94
Coordinates from ORCA-job orca E -6714.765051286254
  N      -2.551741      0.227173      5.139545
  Mo     -3.506043      1.926884      5.683849
  N      -4.675336      1.167429      7.073435
  C      -4.084755      0.654141      8.314506
  C      -2.611948      0.334540      8.082039
  N      -1.994059      1.427365      7.269648
  C      -0.771558      0.977785      6.543221
  C      -1.176535     -0.047423      5.473719
  C      -1.696575      2.620814      8.118023
  C      -1.834423      3.869735      7.264765
  N      -3.035896      3.686976      6.482304
  H      -0.484805      0.018791      4.603249
  H      -1.071872     -1.081070      5.874375
  H      -0.344090      1.880762      6.081320
  H      -0.025052      0.563282      7.255579
  H      -1.921530      4.750948      7.927639
  H      -0.941711      4.031416      6.624261
  H      -2.456399      2.651522      8.910539
  H      -0.698503      2.513159      8.578244
  H      -4.609629     -0.264240      8.641410
  H      -4.200904      1.397515      9.125575
  H      -2.504390     -0.596007      7.509453
  H      -2.062769      0.227994      9.035774
  C      -1.268863     -1.333831     -2.922085
  C      -2.246372     -0.308733     -2.362249
  O      -2.718817      0.541880     -3.115752
  C      -2.609518     -0.312514     -0.896451
  C      -3.372788      0.779000     -0.431301
  C      -3.786989      0.903836      0.903138
  O      -4.496840      1.986518      1.284930
  C      -3.439222     -0.110757      1.858751
  C      -3.831381      0.048407      3.229183
  O      -4.541324      1.037950      3.668969
  C      -3.335781     -0.760544      4.396760
  C      -2.678760     -1.218507      1.385851
  C      -2.262161     -1.324193      0.055241
  O      -1.516941     -2.406169     -0.361773
  C      -9.889053      8.870575      4.530689
  C      -9.672899      7.480471      3.987541
  O     -10.583279      6.951707      3.288252
  C      -8.452628      6.750315      4.301049
  C      -7.439738      7.305800      5.119855
  C      -6.297029      6.602694      5.448217
  O      -5.319297      7.143636      6.249500
  C      -6.118465      5.263635      4.984274
  C      -5.011830      4.439918      5.384045
  O      -4.967573      3.203355      5.008733
  C      -3.853581      4.852653      6.235620
  C      -7.119187      4.711029      4.149023
  C      -8.260313      5.422248      3.797470
  O      -9.182844      4.838772      3.007553
  C     -12.223948      5.704568      6.163504
  C     -10.980785      6.136439      6.909625
  O     -10.906901      7.283919      7.330624
  C      -9.849817      5.185896      7.130842
  C      -8.830704      5.648940      7.980583
  C      -7.705311      4.891196      8.276837
  O      -6.768265      5.394737      9.105797
  C      -7.553872      3.603504      7.675976
  C      -6.318963      2.860474      7.895706
  O      -5.437555      3.298723      8.678353
  C      -6.076968      1.523148      7.185277
  C      -8.580424      3.133099      6.836593
  C      -9.712124      3.889910      6.555384
  O     -10.600904      3.304887      5.690872
  H      -0.335961     -1.393995     -2.323523
  H      -1.045403     -1.060129     -3.962841
  H      -1.706637     -2.340742     -2.893716
  H      -3.638442      1.552246     -1.162543
  H      -4.688593      1.858647      2.274870
  H      -4.230165     -1.041136      5.006915
  H      -2.759038     -1.677785      4.184571
  H      -2.414466     -2.020225      2.089370
  H      -1.418272     -3.003088      0.410315
  H      -9.935782      8.848729      5.633562
  H      -9.068440      9.549283      4.238146
  H     -10.839375      9.254291      4.145984
  H      -7.570167      8.311170      5.525548
  H      -5.611194      8.028012      6.532949
  H      -3.281319      5.660377      5.729374
  H      -4.211237      5.296156      7.187507
  H      -7.004358      3.690390      3.787178
  H      -9.915133      5.543148      2.920120
  H     -12.009136      5.602760      5.093011
  H     -12.633528      4.759003      6.544902
  H     -12.981867      6.481620      6.266493
  H      -8.934825      6.644698      8.413215
  H      -6.060151      4.666919      9.154217
  H      -6.521391      1.556340      6.178061
  H      -6.634158      0.747305      7.756757
  H      -8.507345      2.157429      6.356045
  H     -11.327879      3.891182      5.505052
  N      -2.198455      2.758430      4.084463
  N      -1.513283      3.208451      3.326599
94
Coordinates from ORCA-job orca E -6714.761822290920
  N      -2.521537      0.235367      5.124085
  Mo     -3.488208      1.917015      5.660773
  N      -4.653720      1.155412      7.043642
  C      -4.055220      0.644576      8.279340
  C      -2.595424      0.327398      8.049745
  N      -1.973317      1.426294      7.239117
  C      -0.749278      0.982924      6.521991
  C      -1.149649     -0.036632      5.453538
  C      -1.670175      2.617349      8.089357
  C      -1.811878      3.860798      7.225569
  N      -3.017418      3.668543      6.450022
  H      -0.459441      0.035339      4.581258
  H      -1.045797     -1.071046      5.847421
  H      -0.317426      1.883036      6.060510
  H      -0.006589      0.568848      7.231091
  H      -1.893284      4.747247      7.881737
  H      -0.926826      4.022348      6.578181
  H      -2.421692      2.661975      8.885992
  H      -0.673224      2.511665      8.549993
  H      -4.569810     -0.282626      8.608235
  H      -4.169857      1.381317      9.089915
  H      -2.497095     -0.603247      7.482313
  H      -2.052742      0.214771      9.001162
  C      -1.326595     -1.355803     -2.797881
  C      -2.330062     -0.342340     -2.274548
  O      -2.845917      0.483456     -3.048811
  C      -2.668939     -0.332203     -0.827692
  C      -3.467737      0.743555     -0.385618
  C      -3.860587      0.876300      0.926239
  O      -4.624332      1.953983      1.268979
  C      -3.448886     -0.115687      1.889784
  C      -3.807806      0.029028      3.233430
  O      -4.549254      1.038602      3.668223
  C      -3.267477     -0.752409      4.394732
  C      -2.658016     -1.207009      1.440436
  C      -2.267257     -1.318745      0.128326
  O      -1.499187     -2.383911     -0.271774
  C      -9.824170      9.020489      4.684746
  C      -9.645244      7.633648      4.122106
  O     -10.568308      7.162539      3.411234
  C      -8.439289      6.852107      4.410423
  C      -7.398854      7.360452      5.222914
  C      -6.258154      6.614992      5.518265
  O      -5.252684      7.113473      6.307289
  C      -6.113573      5.284642      5.024187
  C      -5.006458      4.435373      5.388489
  O      -4.963838      3.204214      5.003500
  C      -3.842184      4.845001      6.222718
  C      -7.139471      4.779293      4.202914
  C      -8.273198      5.521823      3.883961
  O      -9.205937      4.960837      3.103391
  C     -12.273734      5.560926      6.025515
  C     -11.034967      6.035404      6.752594
  O     -10.982789      7.208374      7.142236
  C      -9.889430      5.109774      7.003493
  C      -8.870789      5.622303      7.823982
  C      -7.730942      4.898008      8.138361
  O      -6.802146      5.462642      8.930641
  C      -7.556363      3.586631      7.589464
  C      -6.312312      2.865637      7.834084
  O      -5.447119      3.347950      8.610272
  C      -6.057101      1.506482      7.149597
  C      -8.576014      3.065939      6.776322
  C      -9.730701      3.791051      6.480159
  O     -10.618960      3.147195      5.664134
  H      -0.413250     -1.349047     -2.187033
  H      -1.104636     -1.116912     -3.833024
  H      -1.715442     -2.388857     -2.744766
  H      -3.781657      1.495092     -1.123822
  H      -4.824089      1.886155      2.227272
  H      -4.140215     -1.064568      5.022936
  H      -2.655244     -1.657319      4.158833
  H      -2.357738     -1.980892      2.155359
  H      -1.348834     -2.971186      0.497412
  H      -9.873657      8.990390      5.780115
  H      -8.984333      9.676569      4.402384
  H     -10.762136      9.443705      4.303558
  H      -7.497937      8.368721      5.647960
  H      -5.510239      7.997207      6.630690
  H      -3.287819      5.665077      5.717676
  H      -4.188727      5.279916      7.189672
  H      -7.051705      3.758571      3.820124
  H      -9.945134      5.662314      3.041793
  H     -12.056013      5.434486      4.945709
  H     -12.672048      4.611982      6.433867
  H     -13.039954      6.340436      6.110506
  H      -8.991362      6.636411      8.215716
  H      -6.070947      4.771468      9.000332
  H      -6.497694      1.531818      6.139605
  H      -6.617413      0.732675      7.723180
  H      -8.486536      2.065720      6.331096
  H     -11.407849      3.714230      5.450142
  N      -2.163721      2.756395      4.090504
  N      -1.473831      3.214325      3.362479
94
Coordinates from ORCA-job orca E -6714.763200804380
  N      -2.478318      0.299591      5.106855
  Mo     -3.447954      1.973040      5.651714
  N      -4.638831      1.191619      7.002697
  C      -4.064342      0.668681      8.245246
  C      -2.600885      0.346976      8.033454
  N      -1.959714      1.452484      7.247928
  C      -0.726182      1.009848      6.544034
  C      -1.115075      0.007299      5.456974
  C      -1.664185      2.631176      8.118569
  C      -1.789918      3.885606      7.269059
  N      -2.988381      3.707950      6.479029
  H      -0.407905      0.083175      4.600060
  H      -1.029543     -1.031300      5.838805
  H      -0.282730      1.910572      6.101373
  H       0.000603      0.583129      7.258306
  H      -1.873850      4.763995      7.935194
  H      -0.897251      4.048577      6.631695
  H      -2.426282      2.666682      8.907566
  H      -0.672915      2.516662      8.590073
  H      -4.590079     -0.257816      8.558662
  H      -4.189078      1.400570      9.060744
  H      -2.498300     -0.575613      7.452248
  H      -2.071786      0.217813      8.990687
  C      -1.436568     -1.521004     -2.818809
  C      -2.355186     -0.454503     -2.300305
  O      -2.818213      0.385327     -3.081506
  C      -2.678933     -0.399339     -0.852406
  C      -3.431164      0.722066     -0.430175
  C      -3.807127      0.894499      0.880774
  O      -4.526237      2.006349      1.205550
  C      -3.422872     -0.100479      1.864630
  C      -3.767673      0.080529      3.208314
  O      -4.480938      1.112872      3.616924
  C      -3.233805     -0.692301      4.383098
  C      -2.675701     -1.230364      1.435367
  C      -2.303966     -1.383750      0.123334
  O      -1.577085     -2.492168     -0.255472
  C      -9.844946      9.009271      4.792833
  C      -9.633875      7.649175      4.181314
  O     -10.543182      7.181068      3.449398
  C      -8.417145      6.883941      4.455156
  C      -7.393096      7.384887      5.293954
  C      -6.246070      6.650260      5.580760
  O      -5.259056      7.139949      6.398954
  C      -6.077184      5.338321      5.049400
  C      -4.968753      4.489598      5.408375
  O      -4.912987      3.270879      4.989887
  C      -3.821701      4.880506      6.275589
  C      -7.085992      4.842354      4.198562
  C      -8.226637      5.575329      3.889148
  O      -9.146431      5.022845      3.082070
  C     -12.308093      5.506542      5.986340
  C     -11.087072      5.981613      6.739083
  O     -11.059283      7.144571      7.157596
  C      -9.928668      5.070490      6.976612
  C      -8.924556      5.582064      7.815115
  C      -7.779052      4.867579      8.125275
  O      -6.866807      5.426728      8.941619
  C      -7.580649      3.572466      7.548975
  C      -6.330895      2.865066      7.793092
  O      -5.480666      3.343090      8.587034
  C      -6.047143      1.528368      7.082866
  C      -8.583283      3.056146      6.713263
  C      -9.744668      3.768135      6.424585
  O     -10.618741      3.124916      5.592643
  H      -0.509742     -1.546046     -2.253163
  H      -1.239776     -1.326968     -3.863906
  H      -1.873932     -2.512428     -2.706059
  H      -3.722890      1.472800     -1.182218
  H      -4.712901      1.952288      2.169501
  H      -4.109250     -0.992407      5.012534
  H      -2.625838     -1.601808      4.161520
  H      -2.396054     -2.007895      2.164746
  H      -1.443728     -3.068592      0.525353
  H      -9.925791      8.925919      5.882640
  H      -9.007722      9.686172      4.566208
  H     -10.777453      9.437703      4.404285
  H      -7.511490      8.375739      5.749238
  H      -5.543913      7.995656      6.757173
  H      -3.265943      5.719530      5.811706
  H      -4.192158      5.275300      7.246519
  H      -6.981065      3.835474      3.787649
  H      -9.889261      5.717884      3.028878
  H     -12.069840      5.407792      4.906275
  H     -12.697914      4.542497      6.368100
  H     -13.085653      6.275782      6.074822
  H      -9.062156      6.585191      8.228270
  H      -6.130845      4.741351      9.007062
  H      -6.464871      1.572371      6.065947
  H      -6.611469      0.738587      7.626849
  H      -8.474172      2.071170      6.245789
  H     -11.385234      3.706606      5.350055
  N      -2.105829      2.826443      4.106899
  N      -1.414655      3.296850      3.383621
94
Coordinates from ORCA-job orca E -6714.765603612108
  N      -2.439955      0.346586      5.095667
  Mo     -3.420116      2.014602      5.637214
  N      -4.635201      1.221396      6.960806
  C      -4.085181      0.680354      8.205733
  C      -2.616179      0.358409      8.013119
  N      -1.959219      1.470721      7.254872
  C      -0.711764      1.031825      6.570433
  C      -1.079169      0.053188      5.458754
  C      -1.680419      2.637408      8.144843
  C      -1.783051      3.899092      7.306946
  N      -2.968610      3.735620      6.494486
  H      -0.361565      0.152921      4.618701
  H      -0.991949     -0.988744      5.816491
  H      -0.253563      1.933043      6.156342
  H      -0.007518      0.589414      7.291193
  H      -1.874622      4.770626      7.979704
  H      -0.877581      4.061374      6.686489
  H      -2.461681      2.664370      8.917819
  H      -0.699016      2.514719      8.636103
  H      -4.620801     -0.246803      8.495453
  H      -4.223764      1.401199      9.029536
  H      -2.503484     -0.554420      7.417803
  H      -2.100609      0.215050      8.975877
  C      -1.499432     -1.664839     -2.842814
  C      -2.353049     -0.539611     -2.325213
  O      -2.772813      0.333411     -3.109774
  C      -2.672211     -0.448925     -0.878227
  C      -3.387317      0.705047     -0.464632
  C      -3.755189      0.908108      0.845790
  O      -4.441030      2.033366      1.165039
  C      -3.395112     -0.083465      1.838442
  C      -3.729353      0.117068      3.186032
  O      -4.424595      1.154340      3.582872
  C      -3.197643     -0.652924      4.369208
  C      -2.684428     -1.237434      1.415862
  C      -2.324868     -1.425260      0.104104
  O      -1.634049     -2.562167     -0.267314
  C      -9.874355      8.978199      4.837117
  C      -9.631748      7.638804      4.193418
  O     -10.524537      7.166602      3.440819
  C      -8.406709      6.891659      4.465967
  C      -7.406359      7.388431      5.336601
  C      -6.255584      6.666389      5.627420
  O      -5.296589      7.150451      6.482269
  C      -6.056570      5.371641      5.064475
  C      -4.946901      4.525938      5.423333
  O      -4.876114      3.322383      4.971902
  C      -3.814264      4.898484      6.318001
  C      -7.042622      4.881162      4.180126
  C      -8.188809      5.602909      3.868942
  O      -9.090719      5.057532      3.030723
  C     -12.335521      5.500547      6.014339
  C     -11.113405      5.970288      6.768359
  O     -11.090851      7.130256      7.203447
  C      -9.950042      5.061075      6.989614
  C      -8.947934      5.566272      7.834879
  C      -7.798753      4.853038      8.131912
  O      -6.887241      5.404793      8.957212
  C      -7.594134      3.569115      7.532354
  C      -6.341785      2.865288      7.764623
  O      -5.493881      3.329801      8.568626
  C      -6.044538      1.555622      7.022332
  C      -8.593512      3.062347      6.686669
  C      -9.757736      3.770697      6.413086
  O     -10.628011      3.135458      5.571057
  H      -0.551551     -1.741635     -2.291922
  H      -1.309966     -1.483349     -3.893406
  H      -1.998167     -2.634666     -2.710137
  H      -3.657460      1.445657     -1.220516
  H      -4.619702      1.979078      2.135862
  H      -4.075319     -0.950466      4.997093
  H      -2.591384     -1.562822      4.157679
  H      -2.426896     -2.012532      2.149593
  H      -1.517693     -3.116552      0.516832
  H      -9.985246      8.855785      5.920771
  H      -9.040956      9.670320      4.658177
  H     -10.800272      9.408656      4.435446
  H      -7.548896      8.361939      5.817053
  H      -5.616785      7.975570      6.867733
  H      -3.261095      5.754396      5.893078
  H      -4.202323      5.252391      7.290781
  H      -6.916269      3.887870      3.745506
  H      -9.835575      5.748271      2.978565
  H     -12.093351      5.415308      4.926768
  H     -12.722764      4.527330      6.387684
  H     -13.117443      6.271734      6.113512
  H      -9.089218      6.562228      8.265559
  H      -6.151554      4.717560      9.013124
  H      -6.444385      1.626812      6.003655
  H      -6.616512      0.753827      7.533538
  H      -8.478340      2.090257      6.201302
  H     -11.376974      3.734474      5.318485
  N      -2.056596      2.877554      4.118454
  N      -1.358521      3.358726      3.402436
94
Coordinates from ORCA-job orca E -6714.768178841368
  N      -2.446883      0.315027      5.109343
  Mo     -3.437613      1.984851      5.638553
  N      -4.647003      1.200668      6.975808
  C      -4.092600      0.660251      8.217535
  C      -2.619710      0.347429      8.022595
  N      -1.971279      1.459100      7.259814
  C      -0.719815      1.022338      6.581351
  C      -1.079146      0.044626      5.466936
  C      -1.702182      2.632157      8.141834
  C      -1.803033      3.887658      7.296416
  N      -2.983586      3.717919      6.478867
  H      -0.369524      0.163206      4.627636
  H      -0.971006     -0.995355      5.815830
  H      -0.258496      1.923539      6.172678
  H      -0.021334      0.580153      7.306408
  H      -1.900540      4.762932      7.962411
  H      -0.893968      4.047875      6.680860
  H      -2.489593      2.658963      8.908578
  H      -0.722980      2.515431      8.639251
  H      -4.624550     -0.267860      8.504595
  H      -4.233783      1.377663      9.042201
  H      -2.499809     -0.564990      7.428910
  H      -2.100107      0.211098      8.984665
  C      -1.467669     -1.538391     -2.858563
  C      -2.351087     -0.446220     -2.312599
  O      -2.796371      0.419374     -3.074948
  C      -2.676337     -0.391599     -0.862411
  C      -3.405601      0.734686     -0.423485
  C      -3.780103      0.908601      0.892759
  O      -4.477361      2.021924      1.238383
  C      -3.410897     -0.095928      1.865355
  C      -3.746868      0.075911      3.222697
  O      -4.459566      1.093996      3.639958
  C      -3.200233     -0.695019      4.389556
  C      -2.689278     -1.231937      1.416414
  C      -2.323014     -1.382409      0.099144
  O      -1.621247     -2.501735     -0.297446
  C      -9.881731      8.935665      4.699164
  C      -9.637463      7.579019      4.089407
  O     -10.523363      7.085257      3.339171
  C      -8.416024      6.839820      4.386478
  C      -7.426595      7.352334      5.259966
  C      -6.281965      6.635007      5.575566
  O      -5.336878      7.134360      6.437904
  C      -6.075563      5.329550      5.032173
  C      -4.967511      4.490989      5.406629
  O      -4.897446      3.282361      4.966035
  C      -3.830642      4.873865      6.294759
  C      -7.052855      4.823178      4.144304
  C      -8.195677      5.541472      3.811247
  O      -9.093582      4.987109      2.971507
  C     -12.293633      5.579211      6.080562
  C     -11.059241      6.027805      6.828513
  O     -11.019026      7.183511      7.268186
  C      -9.908701      5.101270      7.046155
  C      -8.897444      5.586779      7.889576
  C      -7.756339      4.855879      8.179650
  O      -6.828679      5.393038      8.997449
  C      -7.575189      3.570398      7.578126
  C      -6.331525      2.847537      7.801229
  O      -5.467321      3.298313      8.595507
  C      -6.052690      1.544734      7.050642
  C      -8.586365      3.082919      6.736086
  C      -9.738033      3.812140      6.466126
  O     -10.616440      3.201727      5.617688
  H      -0.522158     -1.616499     -2.304896
  H      -1.268808     -1.317046     -3.906061
  H      -1.957315     -2.523609     -2.758201
  H      -3.680652      1.484464     -1.164001
  H      -4.653900      1.930719      2.213947
  H      -4.070190     -1.003474      5.021220
  H      -2.590409     -1.592622      4.172561
  H      -2.426964     -2.013864      2.131825
  H      -1.504141     -3.084486      0.480130
  H      -9.994253      8.842351      5.788951
  H      -9.048502      9.624962      4.503017
  H     -10.805965      9.353665      4.282699
  H      -7.575808      8.332123      5.724977
  H      -5.667662      7.969517      6.801977
  H      -3.278054      5.725198      5.857630
  H      -4.211935      5.238170      7.263906
  H      -6.921656      3.824694      3.724078
  H      -9.835437      5.681131      2.907665
  H     -12.065267      5.512200      4.996646
  H     -12.680013      4.608509      6.438186
  H     -13.074083      6.344021      6.201184
  H      -9.021191      6.582354      8.321049
  H      -6.102061      4.692738      9.044286
  H      -6.461158      1.622034      6.038678
  H      -6.626848      0.747024      7.562072
  H      -8.487862      2.113982      6.248776
  H     -11.344837      3.815345      5.371964
  N      -2.077205      2.840490      4.112379
  N      -1.380117      3.322293      3.391744
94
Coordinates from ORCA-job orca E -6714.768423536813
  N      -2.453872      0.283662      5.129907
  Mo     -3.445062      1.961147      5.648389
  N      -4.643152      1.193212      7.012923
  C      -4.079598      0.668428      8.258879
  C      -2.605331      0.358299      8.054659
  N      -1.966221      1.462026      7.270956
  C      -0.718035      1.014909      6.595441
  C      -1.082464      0.021222      5.486317
  C      -1.694497      2.650019      8.133790
  C      -1.796109      3.895018      7.269227
  N      -2.977881      3.716039      6.457573
  H      -0.376686      0.137793      4.636830
  H      -0.968070     -1.022024      5.843919
  H      -0.250023      1.913852      6.176523
  H      -0.023581      0.576717      7.331914
  H      -1.890020      4.781745      7.921192
  H      -0.889556      4.043782      6.648757
  H      -2.478935      2.686847      8.901575
  H      -0.714648      2.540054      8.629583
  H      -4.608143     -0.257906      8.561035
  H      -4.215471      1.396009      9.077677
  H      -2.487926     -0.560844      7.469951
  H      -2.077371      0.234902      9.015650
  C      -1.478298     -1.399417     -2.893955
  C      -2.389241     -0.368126     -2.303033
  O      -2.864368      0.527718     -3.043599
  C      -2.710753     -0.368609     -0.841220
  C      -3.457470      0.730472     -0.374529
  C      -3.834078      0.875910      0.951919
  O      -4.544383      1.966026      1.325211
  C      -3.448379     -0.124978      1.905352
  C      -3.786228      0.032501      3.274742
  O      -4.516775      1.029871      3.712503
  C      -3.216420     -0.737082      4.426731
  C      -2.708833     -1.247156      1.428425
  C      -2.340732     -1.374809      0.102623
  O      -1.620754     -2.466868     -0.319905
  C      -9.876753      8.882239      4.662302
  C      -9.627472      7.536185      4.050063
  O     -10.504960      7.041058      3.293671
  C      -8.407724      6.806858      4.352303
  C      -7.428376      7.316881      5.228712
  C      -6.287565      6.606374      5.549972
  O      -5.355914      7.104921      6.421257
  C      -6.073686      5.306232      5.008911
  C      -4.967129      4.473052      5.387950
  O      -4.907420      3.250849      4.967285
  C      -3.820987      4.869976      6.262265
  C      -7.043196      4.802484      4.116524
  C      -8.182924      5.520624      3.777603
  O      -9.077232      4.980476      2.932589
  C     -12.252619      5.614688      6.026702
  C     -11.030449      6.051760      6.803202
  O     -11.001522      7.194354      7.264662
  C      -9.885062      5.120314      7.036381
  C      -8.885118      5.597659      7.899905
  C      -7.749523      4.859817      8.207140
  O      -6.829291      5.393030      9.039131
  C      -7.566425      3.572208      7.606116
  C      -6.324587      2.843943      7.838162
  O      -5.457188      3.291388      8.634218
  C      -6.048450      1.535588      7.094799
  C      -8.570933      3.090088      6.748255
  C      -9.712349      3.830119      6.456438
  O     -10.578327      3.231633      5.583580
  H      -0.546296     -1.460609     -2.345453
  H      -1.293227     -1.135777     -3.946290
  H      -1.925116     -2.394335     -2.824225
  H      -3.743397      1.500749     -1.102854
  H      -4.711788      1.844343      2.308653
  H      -4.072637     -1.052623      5.067713
  H      -2.608159     -1.624461      4.200134
  H      -2.432217     -2.037216      2.127864
  H      -1.490356     -3.028295      0.447160
  H      -9.994471      8.785014      5.746813
  H      -9.043551      9.568790      4.470760
  H     -10.798616      9.297490      4.247327
  H      -7.585305      8.286921      5.693463
  H      -5.699779      7.938231      6.778563
  H      -3.267984      5.715535      5.802443
  H      -4.191338      5.253411      7.230616
  H      -6.907222      3.814339      3.695220
  H      -9.818547      5.675444      2.873122
  H     -12.020556      5.584422      4.954769
  H     -12.624647      4.640177      6.345668
  H     -13.044451      6.354674      6.160460
  H      -9.009018      6.593584      8.329693
  H      -6.104051      4.687670      9.091998
  H      -6.463990      1.601645      6.081340
  H      -6.619042      0.740048      7.617009
  H      -8.469722      2.121506      6.260392
  H     -11.265737      3.856160      5.314675
  N      -2.100192      2.796477      4.097717
  N      -1.412584      3.269096      3.357300
94
Coordinates from ORCA-job orca E -6714.768761234198
  N      -2.450042      0.239698      5.176718
  Mo     -3.449742      1.921727      5.675324
  N      -4.638891      1.169553      7.059574
  C      -4.069130      0.659416      8.308564
  C      -2.593792      0.355980      8.103232
  N      -1.965163      1.453770      7.303446
  C      -0.716534      1.004851      6.634889
  C      -1.076216     -0.006877      5.536950
  C      -1.700827      2.655101      8.149416
  C      -1.803376      3.888597      7.266896
  N      -2.980756      3.696468      6.453760
  H      -0.372320      0.105877      4.683226
  H      -0.952457     -1.047656      5.906941
  H      -0.250757      1.902167      6.204630
  H      -0.022043      0.578742      7.380331
  H      -1.901904      4.784966      7.905028
  H      -0.895877      4.031268      6.647888
  H      -2.487490      2.699736      8.912368
  H      -0.723487      2.554383      8.649979
  H      -4.590938     -0.267640      8.620461
  H      -4.206679      1.393786      9.121046
  H      -2.472825     -0.569385      7.529791
  H      -2.063318      0.247643      9.064708
  C      -1.538982     -1.261273     -2.927438
  C      -2.465034     -0.232504     -2.294265
  O      -2.979916      0.640542     -3.003075
  C      -2.762965     -0.263538     -0.827127
  C      -3.509344      0.814860     -0.320617
  C      -3.869134      0.914171      1.017056
  O      -4.580298      1.970593      1.432504
  C      -3.465231     -0.104640      1.940492
  C      -3.788400      0.002427      3.320503
  O      -4.519982      0.957660      3.788038
  C      -3.200612     -0.786061      4.456245
  C      -2.727515     -1.206450      1.422760
  C      -2.376093     -1.297058      0.086612
  O      -1.659588     -2.383372     -0.375059
  C      -9.865335      8.838439      4.559965
  C      -9.618221      7.483594      3.972272
  O     -10.492305      6.978175      3.220619
  C      -8.401639      6.758457      4.291258
  C      -7.427219      7.280878      5.161675
  C      -6.289990      6.574974      5.499466
  O      -5.364220      7.090190      6.365518
  C      -6.075386      5.263629      4.982948
  C      -4.970817      4.435191      5.377293
  O      -4.916484      3.201254      4.981873
  C      -3.819078      4.849254      6.236983
  C      -7.041486      4.747470      4.096334
  C      -8.176935      5.464721      3.739549
  O      -9.067612      4.919089      2.898412
  C     -12.207002      5.644707      5.996377
  C     -10.981500      6.082186      6.768395
  O     -10.937653      7.238098      7.205793
  C      -9.849518      5.136656      7.024524
  C      -8.850820      5.614574      7.890208
  C      -7.724481      4.866563      8.214578
  O      -6.804295      5.400146      9.047428
  C      -7.550456      3.567849      7.628818
  C      -6.312211      2.834045      7.870754
  O      -5.440757      3.288264      8.659887
  C      -6.042170      1.512991      7.145083
  C      -8.557625      3.081366      6.773748
  C      -9.688987      3.831986      6.464257
  O     -10.553627      3.232591      5.589083
  H      -0.590167     -1.328210     -2.402322
  H      -1.366350     -0.989423     -3.970636
  H      -1.982631     -2.259419     -2.878299
  H      -3.809043      1.603450     -1.025950
  H      -4.731114      1.809142      2.418068
  H      -4.044680     -1.134538      5.098290
  H      -2.578925     -1.658312      4.201333
  H      -2.440758     -2.026104      2.098873
  H      -1.515976     -2.961030      0.376734
  H      -9.971757      8.763094      5.647306
  H      -9.035356      9.521492      4.345130
  H     -10.791414      9.242738      4.145192
  H      -7.585925      8.257815      5.608186
  H      -5.710712      7.935621      6.700386
  H      -3.265771      5.684290      5.751328
  H      -4.180295      5.258946      7.200253
  H      -6.905349      3.754246      3.691888
  H      -9.805706      5.617801      2.826191
  H     -11.972076      5.584816      4.919209
  H     -12.594954      4.678546      6.342567
  H     -12.989710      6.403463      6.113917
  H      -8.966089      6.619487      8.305840
  H      -6.086907      4.685025      9.112538
  H      -6.463160      1.563347      6.130395
  H      -6.610955      0.724204      7.682668
  H      -8.464694      2.102190      6.300267
  H     -11.239600      3.854424      5.322695
  N      -2.106381      2.742037      4.112018
  N      -1.414595      3.203567      3.367128
94
Coordinates from ORCA-job orca E -6714.769476315415
  N      -2.417938      0.283215      5.157293
  Mo     -3.417960      1.962875      5.661744
  N      -4.632801      1.198478      7.018012
  C      -4.086111      0.681629      8.274993
  C      -2.610188      0.368881      8.088858
  N      -1.961492      1.469517      7.309335
  C      -0.705706      1.014749      6.656817
  C      -1.054458      0.013309      5.544165
  C      -1.702962      2.662077      8.171157
  C      -1.787385      3.903396      7.297552
  N      -2.956759      3.726099      6.468915
  H      -0.330797      0.120996      4.702216
  H      -0.950824     -1.033712      5.912104
  H      -0.227039      1.911426      6.240861
  H      -0.027271      0.577832      7.410942
  H      -1.886242      4.795941      7.941471
  H      -0.871753      4.041733      6.688705
  H      -2.499453      2.704553      8.924848
  H      -0.732840      2.550891      8.683563
  H      -4.618497     -0.242593      8.577295
  H      -4.231412      1.415979      9.088471
  H      -2.487342     -0.551940      7.507337
  H      -2.095099      0.246641      9.056595
  C      -1.583677     -1.413694     -2.953277
  C      -2.452541     -0.331766     -2.333060
  O      -2.926321      0.545462     -3.053359
  C      -2.745989     -0.330170     -0.863337
  C      -3.469200      0.768494     -0.378834
  C      -3.824164      0.902128      0.958155
  O      -4.507831      1.978363      1.351919
  C      -3.441654     -0.102961      1.904010
  C      -3.765446      0.040940      3.282779
  O      -4.484573      1.031986      3.725241
  C      -3.181765     -0.745160      4.437839
  C      -2.722095     -1.223833      1.409544
  C      -2.375095     -1.346255      0.073504
  O      -1.674598     -2.442603     -0.363667
  C      -9.880187      8.851786      4.658798
  C      -9.620302      7.507731      4.048070
  O     -10.493792      6.998407      3.295222
  C      -8.392419      6.794925      4.346384
  C      -7.418891      7.314459      5.222977
  C      -6.275219      6.612640      5.546988
  O      -5.353637      7.124024      6.423534
  C      -6.049679      5.310724      5.004858
  C      -4.940689      4.480234      5.387897
  O      -4.874969      3.256408      4.963725
  C      -3.803884      4.877445      6.274181
  C      -7.014541      4.799787      4.109464
  C      -8.158722      5.511388      3.770669
  O      -9.050953      4.969132      2.924763
  C     -12.249754      5.596543      5.991606
  C     -11.038739      6.039391      6.782140
  O     -11.014476      7.186174      7.241329
  C      -9.889153      5.114206      7.012999
  C      -8.894660      5.593978      7.884338
  C      -7.760293      4.856273      8.197175
  O      -6.848408      5.385804      9.042784
  C      -7.570228      3.570656      7.590027
  C      -6.323784      2.851025      7.822773
  O      -5.461601      3.302642      8.623300
  C      -6.038268      1.539597      7.083219
  C      -8.569657      3.085008      6.724252
  C      -9.710572      3.823098      6.428269
  O     -10.571238      3.221677      5.547844
  H      -0.614308     -1.503138     -2.442825
  H      -1.434373     -1.172218     -4.009369
  H      -2.061015     -2.399389     -2.863981
  H      -3.753405      1.543553     -1.100615
  H      -4.652295      1.844525      2.343328
  H      -4.029802     -1.082611      5.079160
  H      -2.568964     -1.627304      4.192154
  H      -2.446601     -2.030925      2.103312
  H      -1.540882     -3.014005      0.402938
  H      -9.996043      8.750343      5.745676
  H      -9.052986      9.547576      4.467993
  H     -10.806746      9.257663      4.243162
  H      -7.584039      8.283977      5.688090
  H      -5.716665      7.951092      6.786689
  H      -3.252466      5.731010      5.823986
  H      -4.185257      5.252160      7.243121
  H      -6.873709      3.811581      3.688653
  H      -9.794212      5.664389      2.867543
  H     -12.005305      5.559282      4.914355
  H     -12.627227      4.616179      6.316352
  H     -13.040118      6.343471      6.115131
  H      -9.021813      6.588887      8.317684
  H      -6.126255      4.675647      9.101831
  H      -6.440788      1.602285      6.060677
  H      -6.614779      0.742531      7.601608
  H      -8.462163      2.117090      6.231810
  H     -11.239521      3.851025      5.262217
  N      -2.055512      2.791386      4.122712
  N      -1.363298      3.263440      3.382398
94
Coordinates from ORCA-job orca E -6714.770547576006
  N      -2.386082      0.316268      5.140724
  Mo     -3.397314      1.983810      5.659655
  N      -4.634842      1.207276      6.984376
  C      -4.105360      0.682488      8.240936
  C      -2.631065      0.363642      8.072098
  N      -1.968822      1.468959      7.318488
  C      -0.704054      1.014196      6.685940
  C      -1.033894      0.032537      5.557853
  C      -1.725098      2.649722      8.195160
  C      -1.795220      3.898398      7.333894
  N      -2.951562      3.734842      6.484845
  H      -0.294382      0.144965      4.736479
  H      -0.942343     -1.015139      5.913390
  H      -0.213537      1.908960      6.292957
  H      -0.042699      0.564347      7.443617
  H      -1.900951      4.784512      7.983776
  H      -0.869265      4.037504      6.740389
  H      -2.532747      2.687652      8.935761
  H      -0.764197      2.530356      8.721267
  H      -4.640311     -0.239072      8.530313
  H      -4.260618      1.409796      9.055066
  H      -2.504681     -0.548159      7.479392
  H      -2.131190      0.221983      9.042166
  C      -1.612750     -1.496725     -2.985120
  C      -2.444296     -0.401536     -2.363942
  O      -2.889537      0.490743     -3.087469
  C      -2.729652     -0.378497     -0.892017
  C      -3.429588      0.746144     -0.412218
  C      -3.774509      0.909702      0.926437
  O      -4.435217      2.024373      1.314205
  C      -3.405979     -0.092797      1.879269
  C      -3.719121      0.079469      3.259719
  O      -4.410455      1.067740      3.705064
  C      -3.142078     -0.710125      4.411897
  C      -2.705721     -1.228348      1.388731
  C      -2.368386     -1.378558      0.050537
  O      -1.684104     -2.488314     -0.381654
  C      -9.898310      8.869855      4.644220
  C      -9.636813      7.510534      4.052209
  O     -10.508255      6.990782      3.297918
  C      -8.405193      6.800140      4.356667
  C      -7.430548      7.328368      5.233622
  C      -6.284361      6.626504      5.562913
  O      -5.364474      7.150476      6.440752
  C      -6.052206      5.319512      5.019217
  C      -4.936798      4.490610      5.400513
  O      -4.854606      3.280004      4.957102
  C      -3.815386      4.876608      6.308395
  C      -7.020613      4.799491      4.125724
  C      -8.169854      5.506544      3.787461
  O      -9.064679      4.951895      2.946580
  C     -12.271660      5.594127      6.044593
  C     -11.055000      6.035674      6.828837
  O     -11.023441      7.179222      7.289982
  C      -9.898974      5.118808      7.035063
  C      -8.890097      5.594164      7.889398
  C      -7.753025      4.856546      8.184747
  O      -6.832564      5.373617      9.023723
  C      -7.569956      3.581981      7.568910
  C      -6.320968      2.864366      7.786508
  O      -5.461382      3.302718      8.592998
  C      -6.038746      1.557439      7.039909
  C      -8.579427      3.103833      6.713639
  C      -9.727673      3.836871      6.442120
  O     -10.609378      3.233094      5.587846
  H      -0.642441     -1.600875     -2.469236
  H      -1.476699     -1.261613     -4.052410
  H      -2.099410     -2.472286     -2.886382
  H      -3.704028      1.512618     -1.137111
  H      -4.578294      1.913143      2.308166
  H      -3.987168     -1.060254      5.048972
  H      -2.522229     -1.585385      4.154408
  H      -2.435670     -2.022069      2.087502
  H      -1.554594     -3.074184      0.391412
  H     -10.023278      8.782910      5.737963
  H      -9.066825      9.566270      4.453775
  H     -10.821913      9.273355      4.210416
  H      -7.595385      8.307463      5.694052
  H      -5.743466      7.966719      6.820653
  H      -3.273147      5.746465      5.892198
  H      -4.216469      5.218564      7.277765
  H      -6.881987      3.802148      3.709902
  H      -9.809010      5.647413      2.886802
  H     -12.027956      5.550204      4.962565
  H     -12.658882      4.612116      6.375848
  H     -13.054571      6.349474      6.168238
  H      -9.010042      6.581493      8.326688
  H      -6.110370      4.663448      9.071607
  H      -6.428610      1.634078      6.015811
  H      -6.627095      0.761190      7.543008
  H      -8.477046      2.143231      6.213781
  H     -11.278013      3.866640      5.289197
  N      -2.006427      2.827018      4.159867
  N      -1.309497      3.321374      3.437074
94
Coordinates from ORCA-job orca E -6714.771226802097
  N      -2.355366      0.371553      5.109034
  Mo     -3.376422      2.022498      5.650114
  N      -4.623596      1.219901      6.949706
  C      -4.101158      0.687731      8.206183
  C      -2.624380      0.371994      8.042857
  N      -1.956029      1.486992      7.309032
  C      -0.685233      1.040652      6.679748
  C      -1.010379      0.076728      5.540454
  C      -1.715509      2.654722      8.201732
  C      -1.785345      3.912829      7.356885
  N      -2.941671      3.756518      6.506287
  H      -0.264320      0.196186      4.734031
  H      -0.929406     -0.970565      5.880120
  H      -0.191566      1.939354      6.299393
  H      -0.026389      0.582582      7.434690
  H      -1.890967      4.790346      8.016445
  H      -0.859075      4.059051      6.765350
  H      -2.525215      2.680689      8.941670
  H      -0.754567      2.531056      8.727781
  H      -4.637936     -0.235461      8.487123
  H      -4.261356      1.408724      9.024570
  H      -2.493857     -0.531670      7.437988
  H      -2.129019      0.216092      9.014596
  C      -1.695247     -1.610902     -2.972062
  C      -2.481306     -0.467413     -2.363745
  O      -2.902790      0.435090     -3.094431
  C      -2.748350     -0.406471     -0.892405
  C      -3.435106      0.727395     -0.421726
  C      -3.764291      0.904576      0.918885
  O      -4.411093      2.029424      1.299695
  C      -3.394538     -0.102742      1.883508
  C      -3.692487      0.095703      3.264158
  O      -4.380332      1.113833      3.697213
  C      -3.105200     -0.663459      4.406744
  C      -2.702576     -1.237236      1.401865
  C      -2.380463     -1.396140      0.061223
  O      -1.703218     -2.514338     -0.362140
  C      -9.878181      8.913689      4.718428
  C      -9.618131      7.559828      4.110510
  O     -10.490633      7.047479      3.351020
  C      -8.390411      6.841074      4.411201
  C      -7.415323      7.356721      5.296412
  C      -6.271978      6.648681      5.617789
  O      -5.352117      7.159529      6.504096
  C      -6.041640      5.349306      5.055976
  C      -4.926676      4.518182      5.425514
  O      -4.835767      3.321296      4.956706
  C      -3.813588      4.891732      6.349439
  C      -7.012786      4.838080      4.158358
  C      -8.159980      5.549530      3.829631
  O      -9.059444      4.999486      2.986951
  C     -12.283202      5.559473      5.960340
  C     -11.082797      5.991283      6.774020
  O     -11.066584      7.127609      7.251994
  C      -9.926246      5.073594      6.991257
  C      -8.924254      5.554279      7.851421
  C      -7.787186      4.819652      8.156438
  O      -6.874097      5.343524      9.001243
  C      -7.592903      3.545539      7.540243
  C      -6.338921      2.839019      7.760367
  O      -5.488065      3.279280      8.574748
  C      -6.033095      1.552084      6.994469
  C      -8.593836      3.063324      6.676667
  C      -9.745087      3.790262      6.399832
  O     -10.622442      3.177986      5.545560
  H      -0.700198     -1.722560     -2.513020
  H      -1.586142     -1.427733     -4.040177
  H      -2.210665     -2.561834     -2.802257
  H      -3.713284      1.478079     -1.152471
  H      -4.538505      1.924463      2.296424
  H      -3.942319     -1.015346      5.049792
  H      -2.474469     -1.523051      4.155234
  H      -2.426180     -2.021309      2.108368
  H      -1.566072     -3.094702      0.417022
  H     -10.021646      8.810303      5.810797
  H      -9.039224      9.608325      4.550907
  H     -10.791885      9.329522      4.277686
  H      -7.576177      8.331756      5.768669
  H      -5.737709      7.955927      6.909004
  H      -3.274818      5.774443      5.959674
  H      -4.225866      5.206149      7.320992
  H      -6.881132      3.841407      3.734572
  H      -9.799561      5.701149      2.932056
  H     -12.012279      5.532430      4.884596
  H     -12.674495      4.572755      6.268387
  H     -13.073214      6.313205      6.075576
  H      -9.047541      6.546834      8.283357
  H      -6.149221      4.635438      9.054798
  H      -6.413098      1.643116      5.970018
  H      -6.617671      0.741841      7.475135
  H      -8.481385      2.105221      6.173802
  H     -11.268512      3.818469      5.210130
  N      -1.980639      2.889436      4.178659
  N      -1.291507      3.406490      3.465151
94
Coordinates from ORCA-job orca E -6714.771074203065
  N      -2.307413      0.417556      5.093053
  Mo     -3.359043      2.048644      5.637637
  N      -4.611824      1.216567      6.915728
  C      -4.095579      0.667959      8.171876
  C      -2.612353      0.374752      8.019783
  N      -1.947789      1.510797      7.309104
  C      -0.661027      1.088864      6.692523
  C      -0.963656      0.136060      5.537615
  C      -1.730988      2.670963      8.221416
  C      -1.799407      3.936825      7.387097
  N      -2.946602      3.775975      6.522047
  H      -0.213118      0.278018      4.743587
  H      -0.873948     -0.912532      5.859824
  H      -0.168596      1.998300      6.328149
  H      -0.006746      0.628005      7.452235
  H      -1.918319      4.809314      8.051517
  H      -0.867769      4.095048      6.807197
  H      -2.554730      2.681281      8.948234
  H      -0.775917      2.551768      8.763515
  H      -4.625799     -0.269329      8.434471
  H      -4.270955      1.374193      9.002095
  H      -2.465558     -0.518881      7.402516
  H      -2.124140      0.209955      8.996910
  C      -1.759514     -1.682933     -2.952525
  C      -2.530431     -0.545925     -2.366006
  O      -2.956936      0.330539     -3.108624
  C      -2.782004     -0.467201     -0.899179
  C      -3.464104      0.674995     -0.440682
  C      -3.772475      0.881984      0.895024
  O      -4.424754      2.004782      1.260910
  C      -3.378362     -0.104001      1.871080
  C      -3.646026      0.109237      3.249119
  O      -4.342106      1.130664      3.669851
  C      -3.028228     -0.635778      4.392171
  C      -2.695535     -1.260555      1.401880
  C      -2.399891     -1.445977      0.064149
  O      -1.736222     -2.591931     -0.349271
  C      -9.874817      8.960773      4.751493
  C      -9.603521      7.622303      4.116761
  O     -10.458659      7.134937      3.326174
  C      -8.388897      6.882202      4.434426
  C      -7.432176      7.366664      5.353199
  C      -6.295326      6.645888      5.677643
  O      -5.393215      7.124143      6.594637
  C      -6.053711      5.366097      5.085196
  C      -4.937318      4.533450      5.445944
  O      -4.830859      3.347816      4.952919
  C      -3.830912      4.904964      6.380875
  C      -7.011363      4.878450      4.163352
  C      -8.151326      5.601006      3.830925
  O      -9.036367      5.070053      2.961516
  C     -12.273944      5.564224      5.920506
  C     -11.081082      5.973966      6.755065
  O     -11.078565      7.094822      7.267041
  C      -9.929310      5.046178      6.974836
  C      -8.937883      5.514707      7.852460
  C      -7.803919      4.775021      8.159516
  O      -6.897837      5.298136      9.014020
  C      -7.602412      3.503277      7.530986
  C      -6.351451      2.792156      7.754280
  O      -5.505573      3.230762      8.575474
  C      -6.025831      1.532288      6.954580
  C      -8.589459      3.036600      6.646386
  C      -9.737636      3.770259      6.366182
  O     -10.599859      3.173182      5.489418
  H      -0.771289     -1.798388     -2.467535
  H      -1.642557     -1.477697     -4.032875
  H      -2.294166     -2.649760     -2.777905
  H      -3.757369      1.415343     -1.179232
  H      -4.544438      1.928311      2.253225
  H      -3.847964     -1.026259      5.039371
  H      -2.367533     -1.471009      4.123782
  H      -2.408549     -2.032330      2.114919
  H      -1.581947     -3.144165      0.430241
  H     -10.055797      8.830509      5.831416
  H      -9.028370      9.647317      4.629936
  H     -10.767799      9.399014      4.295259
  H      -7.600683      8.327958      5.847892
  H      -5.793551      7.892696      7.027035
  H      -3.302011      5.802643      6.006259
  H      -4.249073      5.199927      7.357805
  H      -6.875777      3.892225      3.719005
  H      -9.774509      5.775415      2.905347
  H     -11.994028      5.582134      4.856198
  H     -12.658766      4.572196      6.183581
  H     -13.072847      6.300685      6.054954
  H      -9.062959      6.508695      8.291972
  H      -6.168083      4.595397      9.059971
  H      -6.398369      1.649745      5.931458
  H      -6.607542      0.704437      7.405164
  H      -8.468255      2.086388      6.129595
  H     -11.235600      3.834164      5.148016
  N      -1.953816      2.948166      4.201701
  N      -1.261802      3.481479      3.507691
94
Coordinates from ORCA-job orca E -6714.770956069457
  N      -2.256071      0.457870      5.094096
  Mo     -3.320791      2.079343      5.646380
  N      -4.597589      1.228499      6.892765
  C      -4.104844      0.666948      8.155240
  C      -2.619385      0.376751      8.026263
  N      -1.941620      1.523461      7.340573
  C      -0.644212      1.105264      6.743561
  C      -0.926822      0.158208      5.575659
  C      -1.744358      2.677237      8.271536
  C      -1.798296      3.953585      7.447723
  N      -2.931511      3.800653      6.562357
  H      -0.152035      0.293959      4.797890
  H      -0.858126     -0.896466      5.897557
  H      -0.144512      2.016728      6.392770
  H      -0.005921      0.638881      7.514049
  H      -1.926740      4.822181      8.117784
  H      -0.857322      4.114351      6.883127
  H      -2.583370      2.678075      8.981879
  H      -0.799785      2.553074      8.832192
  H      -4.640498     -0.274398      8.402201
  H      -4.293742      1.368435      8.989415
  H      -2.461539     -0.510366      7.400340
  H      -2.148755      0.200006      9.011320
  C      -1.861084     -1.812928     -2.976410
  C      -2.599493     -0.628289     -2.398951
  O      -3.042697      0.253036     -3.153969
  C      -2.816962     -0.503442     -0.931956
  C      -3.506211      0.638900     -0.492394
  C      -3.794041      0.881086      0.838706
  O      -4.461881      2.005497      1.180342
  C      -3.363752     -0.067695      1.832798
  C      -3.609736      0.159303      3.210680
  O      -4.310301      1.170267      3.611962
  C      -2.970023     -0.599836      4.368957
  C      -2.672094     -1.230910      1.384615
  C      -2.401388     -1.443500      0.048711
  O      -1.728374     -2.567787     -0.344300
  C      -9.897007      8.938142      4.777249
  C      -9.588124      7.627905      4.109899
  O     -10.414500      7.155304      3.283218
  C      -8.371270      6.896270      4.437134
  C      -7.438598      7.369180      5.385322
  C      -6.297493      6.656820      5.714476
  O      -5.419268      7.123722      6.657750
  C      -6.027075      5.397515      5.097888
  C      -4.908760      4.567243      5.462158
  O      -4.786015      3.387776      4.949279
  C      -3.822632      4.929746      6.425863
  C      -6.959643      4.923551      4.145257
  C      -8.103057      5.638109      3.807155
  O      -8.964047      5.117992      2.907440
  C     -12.281985      5.549454      5.916328
  C     -11.096452      5.953594      6.763024
  O     -11.111595      7.058114      7.308497
  C      -9.939277      5.030781      6.969885
  C      -8.963927      5.478978      7.871768
  C      -7.828647      4.740889      8.172074
  O      -6.939948      5.245690      9.052768
  C      -7.608222      3.491383      7.510496
  C      -6.359282      2.777859      7.735946
  O      -5.524889      3.206084      8.574760
  C      -6.013454      1.539438      6.910721
  C      -8.576865      3.048484      6.598146
  C      -9.727093      3.780054      6.326618
  O     -10.572348      3.206385      5.423750
  H      -0.854761     -1.911954     -2.567533
  H      -1.795872     -1.682504     -4.056114
  H      -2.388228     -2.747308     -2.721947
  H      -3.824829      1.365076     -1.246806
  H      -4.572303      1.961319      2.172030
  H      -3.779491     -1.023489      5.013200
  H      -2.293847     -1.426112      4.077589
  H      -2.357912     -1.971667      2.109721
  H      -1.557838     -3.117369      0.451808
  H     -10.112286      8.763695      5.840034
  H      -9.057701      9.635208      4.711706
  H     -10.779240      9.383715      4.307396
  H      -7.629454      8.312059      5.899514
  H      -5.845778      7.867685      7.107582
  H      -3.294190      5.840599      6.076536
  H      -4.263005      5.204208      7.402760
  H      -6.803074      3.954137      3.679741
  H      -9.710246      5.813274      2.851649
  H     -11.997497      5.589854      4.856082
  H     -12.659785      4.552104      6.156225
  H     -13.085110      6.275265      6.059687
  H      -9.102253      6.455063      8.338100
  H      -6.201129      4.553512      9.081952
  H      -6.366478      1.679795      5.883930
  H      -6.600376      0.699728      7.331490
  H      -8.439193      2.119993      6.054193
  H     -11.186175      3.885410      5.080170
  N      -1.892577      2.997213      4.247663
  N      -1.188561      3.536617      3.567383
94
Coordinates from ORCA-job orca E -6714.773766908395
  N      -2.206490      0.473877      5.132558
  Mo     -3.277446      2.092997      5.677283
  N      -4.561456      1.239951      6.911691
  C      -4.080917      0.677700      8.171734
  C      -2.595280      0.388582      8.055225
  N      -1.916917      1.535494      7.380747
  C      -0.615301      1.121019      6.795758
  C      -0.884610      0.170868      5.629452
  C      -1.734527      2.682604      8.314313
  C      -1.782813      3.960440      7.497464
  N      -2.904860      3.811102      6.601621
  H      -0.098384      0.296252      4.857330
  H      -0.825605     -0.884451      5.962961
  H      -0.117602      2.031577      6.449294
  H       0.015368      0.657252      7.569970
  H      -1.920111      4.825390      8.168017
  H      -0.836821      4.123561      6.943587
  H      -2.579928      2.677762      9.012715
  H      -0.797989      2.556632      8.881483
  H      -4.613134     -0.260907      8.408335
  H      -4.280567      1.374683      9.001999
  H      -2.430661     -0.494571      7.428679
  H      -2.135427      0.209071      9.039943
  C      -2.083604     -1.758075     -3.042729
  C      -2.753258     -0.557586     -2.402406
  O      -3.187339      0.350896     -3.124994
  C      -2.918591     -0.469005     -0.914986
  C      -3.553720      0.685881     -0.432061
  C      -3.795583      0.906948      0.918657
  O      -4.411195      2.047478      1.295979
  C      -3.370931     -0.056593      1.887124
  C      -3.565646      0.181496      3.278784
  O      -4.230041      1.215166      3.727300
  C      -2.920572     -0.575365      4.403975
  C      -2.735168     -1.235309      1.395479
  C      -2.510120     -1.446913      0.043785
  O      -1.887934     -2.591530     -0.386862
  C      -9.868838      8.930658      4.747086
  C      -9.557234      7.617493      4.093306
  O     -10.378180      7.138488      3.265576
  C      -8.339995      6.893787      4.433619
  C      -7.418618      7.372201      5.385651
  C      -6.277995      6.665153      5.730268
  O      -5.411990      7.142211      6.678977
  C      -5.994094      5.406199      5.121449
  C      -4.873342      4.578459      5.492697
  O      -4.739878      3.405278      4.978715
  C      -3.797830      4.935902      6.464503
  C      -6.914795      4.930971      4.163260
  C      -8.060444      5.640380      3.813583
  O      -8.910146      5.122172      2.910362
  C     -12.263231      5.432520      5.773611
  C     -11.109220      5.880842      6.644532
  O     -11.145213      7.007803      7.160149
  C      -9.941774      4.979705      6.883459
  C      -8.987339      5.449731      7.802046
  C      -7.849001      4.727986      8.130312
  O      -6.984492      5.244056      9.030362
  C      -7.601644      3.479526      7.478276
  C      -6.343479      2.788974      7.723133
  O      -5.530912      3.223210      8.579600
  C      -5.976016      1.545040      6.911929
  C      -8.552193      3.011159      6.552469
  C      -9.705979      3.724272      6.253371
  O     -10.533008      3.132116      5.336056
  H      -1.066264     -1.904885     -2.655615
  H      -2.065239     -1.603439     -4.125249
  H      -2.620150     -2.679720     -2.814918
  H      -3.866600      1.436458     -1.166967
  H      -4.491552      1.989725      2.297072
  H      -3.727410     -1.000000      5.040821
  H      -2.246499     -1.392167      4.110620
  H      -2.427253     -2.015819      2.104268
  H      -1.717653     -3.151893      0.397407
  H     -10.085810      8.768136      5.807933
  H      -9.027615      9.626226      4.675816
  H     -10.751802      9.369357      4.271563
  H      -7.618934      8.315192      5.890770
  H      -5.850922      7.894973      7.118943
  H      -3.269214      5.847040      6.124398
  H      -4.248661      5.203964      7.435951
  H      -6.747410      3.967002      3.702494
  H      -9.657445      5.818746      2.842535
  H     -11.952871      5.433783      4.703790
  H     -12.636091      4.426758      6.046988
  H     -13.072674      6.165976      5.873583
  H      -9.145595      6.423812      8.261388
  H      -6.242002      4.556590      9.080751
  H      -6.315367      1.678641      5.878442
  H      -6.562007      0.702261      7.329767
  H      -8.395472      2.074795      6.019303
  H     -11.142322      3.797879      4.977439
  N      -1.840094      3.019582      4.289582
  N      -1.113550      3.547928      3.619644
94
Coordinates from ORCA-job orca E -6714.774882175099
  N      -2.147760      0.481186      5.166767
  Mo     -3.239099      2.094500      5.693321
  N      -4.530034      1.230136      6.917628
  C      -4.060211      0.672981      8.185591
  C      -2.570562      0.396309      8.085885
  N      -1.893621      1.548807      7.417208
  C      -0.581592      1.146181      6.847447
  C      -0.833480      0.185647      5.684172
  C      -1.729198      2.696029      8.353844
  C      -1.772716      3.972958      7.534854
  N      -2.883871      3.817529      6.626835
  H      -0.036848      0.305305      4.922272
  H      -0.778540     -0.867210      6.027059
  H      -0.089195      2.062749      6.497944
  H       0.048331      0.693660      7.633581
  H      -1.919932      4.838883      8.201056
  H      -0.821394      4.138720      6.992075
  H      -2.584493      2.685292      9.039559
  H      -0.799909      2.574378      8.933186
  H      -4.588318     -0.270692      8.417244
  H      -4.274435      1.369164      9.013394
  H      -2.391963     -0.487241      7.463545
  H      -2.120891      0.222813      9.077577
  C      -2.298934     -1.724816     -3.041410
  C      -2.916078     -0.513078     -2.378211
  O      -3.343805      0.401178     -3.080487
  C      -3.027640     -0.422800     -0.889621
  C      -3.616090      0.755974     -0.378723
  C      -3.805805      0.965662      0.982308
  O      -4.377495      2.125564      1.392404
  C      -3.373413     -0.035470      1.932356
  C      -3.515845      0.190806      3.330427
  O      -4.148007      1.223947      3.805917
  C      -2.844308     -0.573222      4.433094
  C      -2.781601     -1.203798      1.407195
  C      -2.608498     -1.409923      0.046552
  O      -2.026101     -2.561394     -0.417073
  C      -9.839142      8.919117      4.752212
  C      -9.530470      7.589402      4.111398
  O     -10.355830      7.089312      3.295263
  C      -8.308213      6.879122      4.445131
  C      -7.384028      7.378964      5.392980
  C      -6.244818      6.677986      5.739622
  O      -5.379350      7.173700      6.688842
  C      -5.963257      5.406338      5.133776
  C      -4.843488      4.580024      5.507717
  O      -4.703825      3.407337      4.988708
  C      -3.775557      4.941601      6.486321
  C      -6.884512      4.914322      4.176328
  C      -8.031055      5.614329      3.827218
  O      -8.882906      5.075501      2.926522
  C     -12.244214      5.402719      5.616929
  C     -11.112795      5.830895      6.524678
  O     -11.163463      6.940865      7.049720
  C      -9.944184      4.934624      6.780991
  C      -9.004435      5.414205      7.708922
  C      -7.868315      4.696091      8.062932
  O      -7.018974      5.218661      8.973168
  C      -7.606446      3.441621      7.427836
  C      -6.340418      2.768593      7.689998
  O      -5.543355      3.221525      8.551094
  C      -5.947287      1.516724      6.895583
  C      -8.546315      2.956056      6.498426
  C      -9.698119      3.667609      6.171787
  O     -10.514362      3.058928      5.255262
  H      -1.270543     -1.904655     -2.689622
  H      -2.310014     -1.561103     -4.121161
  H      -2.858438     -2.636754     -2.796412
  H      -3.936738      1.512212     -1.094315
  H      -4.425910      2.050606      2.394572
  H      -3.635943     -1.026726      5.070224
  H      -2.157371     -1.370608      4.116653
  H      -2.467734     -1.988478      2.097117
  H      -1.837333     -3.100076      0.349763
  H     -10.038561      8.769110      5.833713
  H      -9.000508      9.632239      4.655017
  H     -10.733621      9.342016      4.277503
  H      -7.582796      8.334213      5.894283
  H      -5.821706      7.927357      7.132536
  H      -3.247318      5.857761      6.148244
  H      -4.231805      5.209489      7.458040
  H      -6.719553      3.938109      3.720029
  H      -9.629410      5.765682      2.858991
  H     -11.912125      5.430091      4.566786
  H     -12.615747      4.399765      5.859334
  H     -13.063559      6.120756      5.707950
  H      -9.171437      6.394716      8.154151
  H      -6.280690      4.523922      9.048532
  H      -6.274100      1.636878      5.850951
  H      -6.529690      0.666396      7.313669
  H      -8.381562      2.007564      5.982481
  H     -11.126128      3.712018      4.876547
  N      -1.791671      3.034377      4.325511
  N      -1.062046      3.567806      3.668858
94
Coordinates from ORCA-job orca E -6714.775338511066
  N      -2.073493      0.515253      5.186744
  Mo     -3.196136      2.115001      5.699175
  N      -4.495509      1.230670      6.903432
  C      -4.040559      0.670645      8.178328
  C      -2.546322      0.408933      8.100497
  N      -1.869602      1.573291      7.447150
  C      -0.542799      1.188881      6.896158
  C      -0.768057      0.227011      5.729139
  C      -1.729433      2.716492      8.396173
  C      -1.770474      3.997112      7.583333
  N      -2.867821      3.835979      6.656986
  H       0.040795      0.350453      4.984110
  H      -0.713485     -0.823818      6.072814
  H      -0.057471      2.113714      6.552444
  H       0.083482      0.744593      7.692381
  H      -1.935054      4.859351      8.251875
  H      -0.811679      4.174175      7.056206
  H      -2.597217      2.694093      9.068222
  H      -0.807373      2.599155      8.991338
  H      -4.565699     -0.281338      8.398814
  H      -4.273037      1.363300      9.007410
  H      -2.349704     -0.471880      7.477760
  H      -2.108621      0.236892      9.100852
  C      -2.501343     -1.732876     -3.023089
  C      -3.080741     -0.524341     -2.353917
  O      -3.519607      0.405807     -3.052591
  C      -3.140916     -0.414064     -0.869700
  C      -3.702945      0.762531     -0.338838
  C      -3.840920      0.990764      1.023043
  O      -4.395104      2.127760      1.453847
  C      -3.375572      0.002924      1.955489
  C      -3.457076      0.226537      3.353248
  O      -4.071127      1.266208      3.858589
  C      -2.745575     -0.543685      4.434347
  C      -2.814680     -1.190416      1.413200
  C      -2.696558     -1.402488      0.050120
  O      -2.148993     -2.592867     -0.431421
  C      -9.813375      8.928970      4.789150
  C      -9.488308      7.621997      4.119159
  O     -10.295123      7.149378      3.274030
  C      -8.272008      6.902485      4.459431
  C      -7.365955      7.377120      5.433715
  C      -6.229346      6.672486      5.779785
  O      -5.376626      7.138812      6.749263
  C      -5.936320      5.421714      5.151337
  C      -4.817642      4.596558      5.524822
  O      -4.664044      3.433279      4.992041
  C      -3.763952      4.955138      6.518603
  C      -6.841060      4.948280      4.173843
  C      -7.982186      5.653881      3.820418
  O      -8.816076      5.133977      2.896069
  C     -12.233285      5.347718      5.482783
  C     -11.121790      5.763931      6.419502
  O     -11.192075      6.867825      6.958068
  C      -9.953105      4.870721      6.693917
  C      -9.042951      5.349169      7.650273
  C      -7.905164      4.642671      8.022467
  O      -7.085653      5.170370      8.957047
  C      -7.610438      3.398238      7.378346
  C      -6.340216      2.738174      7.656942
  O      -5.567260      3.187642      8.543437
  C      -5.916217      1.500667      6.856214
  C      -8.522370      2.912594      6.422402
  C      -9.676040      3.613328      6.076977
  O     -10.460309      3.003653      5.133531
  H      -1.474660     -1.922656     -2.696706
  H      -2.536883     -1.562957     -4.106556
  H      -3.071662     -2.641177     -2.753276
  H      -4.046658      1.495628     -1.038646
  H      -4.408196      2.073675      2.452341
  H      -3.519755     -1.038610      5.068516
  H      -2.037956     -1.316423      4.092309
  H      -2.485485     -1.972659      2.090469
  H      -1.942533     -3.190136      0.336410
  H     -10.035902      8.748254      5.856129
  H      -8.975672      9.639611      4.729772
  H     -10.696573      9.365985      4.311762
  H      -7.574560      8.316652      5.952515
  H      -5.823185      7.865151      7.210517
  H      -3.239241      5.879042      6.192976
  H      -4.229461      5.212089      7.488934
  H      -6.666506      3.982438      3.702097
  H      -9.562494      5.825024      2.826208
  H     -11.871962      5.381065      4.442201
  H     -12.614485      4.345419      5.710759
  H     -13.056602      6.070884      5.556615
  H      -9.234157      6.323855      8.103071
  H      -6.336232      4.489231      9.041048
  H      -6.226038      1.627387      5.806961
  H      -6.496151      0.639793      7.254841
  H      -8.332268      1.974290      5.899334
  H     -11.079791      3.659101      4.752382
  N      -1.735734      3.080872      4.364398
  N      -0.990419      3.616216      3.731457
94
Coordinates from ORCA-job orca E -6714.775443056084
  N      -2.053737      0.536336      5.174741
  Mo     -3.182355      2.126623      5.705081
  N      -4.494942      1.232807      6.886893
  C      -4.050275      0.657960      8.156721
  C      -2.555740      0.396973      8.088478
  N      -1.874711      1.568385      7.454817
  C      -0.543407      1.188287      6.909645
  C      -0.756490      0.239566      5.735895
  C      -1.746368      2.702787      8.417148
  C      -1.784049      3.993320      7.618770
  N      -2.872847      3.840443      6.680318
  H       0.060958      0.364184      5.007289
  H      -0.710631     -0.808915      6.070229
  H      -0.057019      2.110322      6.579394
  H       0.076396      0.737542      7.699734
  H      -1.956303      4.848270      8.294727
  H      -0.819841      4.178051      7.102454
  H      -2.620216      2.674719      9.081651
  H      -0.829740      2.581228      9.019563
  H      -4.574514     -0.295777      8.363898
  H      -4.290163      1.340878      8.991545
  H      -2.354830     -0.476836      7.457958
  H      -2.128088      0.212533      9.090111
  C      -2.537137     -1.755723     -3.012509
  C      -3.122297     -0.535395     -2.344726
  O      -3.592976      0.368294     -3.038616
  C      -3.166020     -0.426022     -0.861931
  C      -3.742754      0.740046     -0.336959
  C      -3.870523      0.983018      1.018203
  O      -4.439457      2.154864      1.434848
  C      -3.376019      0.005829      1.954068
  C      -3.437791      0.244698      3.345791
  O      -4.057256      1.286857      3.844315
  C      -2.706261     -0.520026      4.409804
  C      -2.800760     -1.197486      1.422505
  C      -2.693734     -1.399786      0.061712
  O      -2.126180     -2.531938     -0.415646
  C      -9.818723      8.923977      4.718718
  C      -9.472200      7.636535      4.043757
  O     -10.257803      7.180633      3.176647
  C      -8.261702      6.911796      4.410154
  C      -7.372693      7.370859      5.397507
  C      -6.237624      6.664888      5.760540
  O      -5.392929      7.119533      6.732051
  C      -5.932096      5.425526      5.140340
  C      -4.813775      4.603029      5.527130
  O      -4.646046      3.448806      4.990772
  C      -3.773187      4.955979      6.537244
  C      -6.821564      4.962949      4.153609
  C      -7.958087      5.673182      3.780614
  O      -8.775154      5.164915      2.847384
  C     -12.226340      5.333852      5.544390
  C     -11.107940      5.762297      6.469936
  O     -11.162635      6.884609      7.001490
  C      -9.946412      4.861220      6.736186
  C      -9.040728      5.318719      7.706024
  C      -7.906434      4.607599      8.063051
  O      -7.088419      5.117968      9.008537
  C      -7.611788      3.381004      7.390124
  C      -6.346786      2.714509      7.659980
  O      -5.580753      3.141780      8.561055
  C      -5.917439      1.501823      6.833704
  C      -8.518009      2.920389      6.419792
  C      -9.668421      3.622469      6.090652
  O     -10.443794      3.039659      5.124987
  H      -1.497252     -1.933910     -2.708422
  H      -2.588965     -1.603536     -4.098494
  H      -3.104138     -2.666101     -2.716136
  H      -4.105313      1.513306     -1.050198
  H      -4.446959      2.117406      2.429228
  H      -3.461370     -1.054348      5.037860
  H      -1.980935     -1.262719      4.039769
  H      -2.447500     -1.972707      2.104114
  H      -1.900343     -3.106805      0.353364
  H     -10.066845      8.731351      5.761174
  H      -8.983745      9.622271      4.691216
  H     -10.689092      9.368465      4.231328
  H      -7.590400      8.300779      5.909573
  H      -5.840227      7.840697      7.188743
  H      -3.250453      5.880995      6.225807
  H      -4.252466      5.204940      7.498840
  H      -6.638727      4.005831      3.686756
  H      -9.523763      5.855867      2.761445
  H     -11.861727      5.334115      4.491682
  H     -12.631888      4.332238      5.797792
  H     -13.030938      6.080515      5.611010
  H      -9.233833      6.278950      8.183070
  H      -6.330745      4.451345      9.063631
  H      -6.218088      1.652520      5.792724
  H      -6.500708      0.639199      7.207605
  H      -8.325446      2.003585      5.872664
  H     -11.052953      3.705088      4.756756
  N      -1.701530      3.107934      4.406407
  N      -0.932638      3.642880      3.792478
94
Coordinates from ORCA-job orca E -6714.776791524808
  N      -1.997314      0.567798      5.204212
  Mo     -3.138570      2.144149      5.748211
  N      -4.467340      1.229513      6.893882
  C      -4.041241      0.638775      8.157770
  C      -2.547155      0.383220      8.109467
  N      -1.862004      1.564993      7.507527
  C      -0.523517      1.198936      6.978248
  C      -0.713480      0.264356      5.792399
  C      -1.755361      2.682206      8.488371
  C      -1.784687      3.985195      7.710377
  N      -2.855843      3.846793      6.751948
  H       0.121370      0.391929      5.081476
  H      -0.677334     -0.787839      6.120244
  H      -0.038233      2.124605      6.666146
  H       0.085392      0.742822      7.770224
  H      -1.969031      4.828164      8.395632
  H      -0.813053      4.179437      7.213098
  H      -2.638949      2.640287      9.136005
  H      -0.850655      2.552626      9.103012
  H      -4.561925     -0.317536      8.339369
  H      -4.298355      1.304608      8.996675
  H      -2.333194     -0.477825      7.468900
  H      -2.137539      0.183129      9.111456
  C      -2.739144     -1.752193     -3.064506
  C      -3.287168     -0.512239     -2.367480
  O      -3.787818      0.393410     -3.046793
  C      -3.260791     -0.396903     -0.875753
  C      -3.818694      0.766399     -0.336581
  C      -3.895569      0.993621      1.029220
  O      -4.454976      2.144506      1.457769
  C      -3.361605      0.037796      1.956396
  C      -3.379969      0.276440      3.353827
  O      -4.006832      1.315572      3.857772
  C      -2.623376     -0.481189      4.407635
  C      -2.802248     -1.143138      1.409740
  C      -2.749303     -1.375254      0.044893
  O      -2.203432     -2.551854     -0.437647
  C      -9.838263      8.900420      4.639993
  C      -9.446705      7.612605      3.969745
  O     -10.203596      7.132452      3.079989
  C      -8.231176      6.907418      4.368155
  C      -7.365235      7.398078      5.375153
  C      -6.230246      6.701416      5.775352
  O      -5.409226      7.197675      6.761917
  C      -5.899505      5.441421      5.170731
  C      -4.780314      4.619853      5.578570
  O      -4.597301      3.472674      5.030093
  C      -3.759763      4.963416      6.610601
  C      -6.763583      4.955986      4.160341
  C      -7.900754      5.652954      3.752685
  O      -8.692142      5.113292      2.800462
  C     -12.209025      5.297726      5.487867
  C     -11.104181      5.733300      6.427243
  O     -11.177206      6.836642      6.969649
  C      -9.933329      4.845324      6.696513
  C      -9.036203      5.295925      7.673706
  C      -7.901261      4.585096      8.038226
  O      -7.092708      5.086510      8.991260
  C      -7.597659      3.365108      7.366842
  C      -6.333143      2.697415      7.648277
  O      -5.581200      3.116575      8.561311
  C      -5.887335      1.493191      6.818517
  C      -8.494986      2.911298      6.388863
  C      -9.645952      3.615408      6.052208
  O     -10.418445      3.040065      5.087810
  H      -1.687273     -1.928687     -2.804459
  H      -2.852995     -1.628483     -4.143263
  H      -3.270396     -2.644238     -2.752404
  H      -4.212837      1.518109     -1.040483
  H      -4.426442      2.104965      2.458926
  H      -3.357382     -1.050655      5.026842
  H      -1.879049     -1.197636      4.014086
  H      -2.423427     -1.924965      2.089967
  H      -1.945571     -3.070803      0.317013
  H     -10.104518      8.698930      5.684632
  H      -9.018491      9.625847      4.635197
  H     -10.709749      9.327021      4.125886
  H      -7.601625      8.346688      5.872672
  H      -5.876945      7.953265      7.195115
  H      -3.237987      5.895550      6.320604
  H      -4.258541      5.197351      7.568465
  H      -6.559525      3.987875      3.700882
  H      -9.445279      5.793406      2.687668
  H     -11.850625      5.321034      4.447841
  H     -12.592018      4.295619      5.719570
  H     -13.023832      6.011765      5.558797
  H      -9.239284      6.246007      8.152395
  H      -6.336063      4.416883      9.054433
  H      -6.169353      1.657452      5.774517
  H      -6.473664      0.623976      7.171324
  H      -8.298092      1.993989      5.844775
  H     -11.035554      3.698074      4.719541
  N      -1.636303      3.149651      4.495482
  N      -0.854339      3.695020      3.904840
94
Coordinates from ORCA-job orca E -6714.777861130730
  N      -1.969394      0.600333      5.208704
  Mo     -3.108387      2.169051      5.771320
  N      -4.432797      1.243341      6.920855
  C      -4.003557      0.657032      8.189300
  C      -2.506534      0.408291      8.133439
  N      -1.825743      1.592295      7.524774
  C      -0.490327      1.229570      6.987474
  C      -0.689048      0.286180      5.801430
  C      -1.712848      2.707816      8.505650
  C      -1.746490      4.013108      7.731341
  N      -2.822036      3.874288      6.781681
  H       0.154383      0.402314      5.084715
  H      -0.667558     -0.773325      6.136175
  H      -0.004658      2.160731      6.665497
  H       0.124133      0.776929      7.784855
  H      -1.925706      4.854180      8.418067
  H      -0.779697      4.210328      7.229246
  H      -2.590383      2.660997      9.159181
  H      -0.805279      2.579158      9.112827
  H      -4.520410     -0.304272      8.373940
  H      -4.261753      1.322597      9.030926
  H      -2.294592     -0.453786      7.492272
  H      -2.091422      0.210792      9.135287
  C      -2.921995     -1.748337     -3.041498
  C      -3.439981     -0.525344     -2.334128
  O      -3.936966      0.383974     -3.000883
  C      -3.376914     -0.408450     -0.844751
  C      -3.910477      0.787836     -0.291752
  C      -3.948657      1.020679      1.077903
  O      -4.486428      2.176848      1.527916
  C      -3.396890      0.044096      1.989336
  C      -3.380918      0.305263      3.385058
  O      -3.987197      1.321246      3.896475
  C      -2.597319     -0.447914      4.412602
  C      -2.860733     -1.127450      1.421734
  C      -2.846292     -1.370937      0.056409
  O      -2.319386     -2.539428     -0.446867
  C      -9.786221      8.899345      4.760654
  C      -9.415857      7.602888      4.089965
  O     -10.185709      7.117999      3.212341
  C      -8.198813      6.904855      4.468470
  C      -7.329019      7.391773      5.470676
  C      -6.192401      6.706700      5.848573
  O      -5.369996      7.192513      6.839216
  C      -5.862303      5.462684      5.224072
  C      -4.744607      4.645307      5.617897
  O      -4.567944      3.497257      5.062731
  C      -3.721079      4.988439      6.648059
  C      -6.729258      4.981136      4.216314
  C      -7.870947      5.668206      3.833260
  O      -8.668897      5.142798      2.883644
  C     -12.169768      5.224310      5.202801
  C     -11.113315      5.660520      6.197711
  O     -11.231978      6.748777      6.751718
  C      -9.944727      4.780916      6.523317
  C      -9.086620      5.271833      7.531615
  C      -7.952938      4.580443      7.952311
  O      -7.184950      5.116590      8.933189
  C      -7.608213      3.341693      7.309002
  C      -6.335811      2.701353      7.635713
  O      -5.605758      3.158001      8.556751
  C      -5.854554      1.483622      6.829381
  C      -8.469914      2.842849      6.303579
  C      -9.620518      3.526295      5.908128
  O     -10.358045      2.898482      4.924513
  H      -1.862283     -1.945926     -2.794653
  H      -3.051701     -1.598336     -4.121879
  H      -3.469095     -2.642581     -2.719875
  H      -4.317879      1.503945     -0.970754
  H      -4.431128      2.117221      2.530730
  H      -3.306551     -1.042630      5.030945
  H      -1.851024     -1.137451      3.995304
  H      -2.465675     -1.888096      2.083331
  H      -2.049572     -3.096708      0.308576
  H     -10.034352      8.709777      5.826422
  H      -8.955604      9.631711      4.727224
  H     -10.667049      9.318537      4.258849
  H      -7.566683      8.326699      5.982730
  H      -5.844722      7.912770      7.297650
  H      -3.197504      5.924264      6.358023
  H      -4.217729      5.220768      7.608862
  H      -6.521767      4.026815      3.742094
  H      -9.420356      5.822700      2.792156
  H     -11.766663      5.252425      4.176563
  H     -12.548454      4.219065      5.418392
  H     -12.997873      5.938466      5.233754
  H      -9.316511      6.243030      7.986089
  H      -6.426458      4.445688      9.042189
  H      -6.126530      1.629595      5.768452
  H      -6.432262      0.600821      7.186916
  H      -8.241204      1.902300      5.782402
  H     -10.967608      3.530379      4.511098
  N      -1.615661      3.185972      4.522825
  N      -0.846232      3.738734      3.929556
94
Coordinates from ORCA-job orca E -6714.780257546199
  N      -1.906103      0.630371      5.217325
  Mo     -3.083488      2.179455      5.769206
  N      -4.416205      1.229461      6.889042
  C      -4.003028      0.637859      8.162642
  C      -2.502534      0.404178      8.134624
  N      -1.823040      1.601698      7.547118
  C      -0.471033      1.259653      7.031169
  C      -0.638915      0.320323      5.839142
  C      -1.739350      2.712923      8.541891
  C      -1.777342      4.023755      7.777467
  N      -2.837233      3.878547      6.805498
  H       0.213732      0.442438      5.146013
  H      -0.616762     -0.735874      6.170558
  H       0.002851      2.202108      6.720253
  H       0.142919      0.813245      7.837401
  H      -1.979906      4.858571      8.470245
  H      -0.802362      4.236967      7.294147
  H      -2.629119      2.650085      9.181790
  H      -0.837040      2.590024      9.166351
  H      -4.516612     -0.330024      8.332943
  H      -4.281528      1.297760      9.003623
  H      -2.268622     -0.452993      7.492310
  H      -2.100067      0.205432      9.145083
  C      -3.040174     -1.778456     -3.007325
  C      -3.539132     -0.543054     -2.312066
  O      -4.065149      0.356700     -2.976455
  C      -3.439272     -0.404289     -0.831443
  C      -3.974724      0.771311     -0.267058
  C      -3.976979      1.030264      1.096994
  O      -4.522706      2.175053      1.555716
  C      -3.381017      0.076722      1.994426
  C      -3.317558      0.335769      3.388714
  O      -3.921460      1.363220      3.928466
  C      -2.505216     -0.419090      4.399809
  C      -2.844033     -1.119517      1.420328
  C      -2.868969     -1.355866      0.055805
  O      -2.340252     -2.512409     -0.461992
  C      -9.771075      8.917952      4.727154
  C      -9.385237      7.637803      4.038618
  O     -10.130534      7.181360      3.131617
  C      -8.179796      6.924581      4.429717
  C      -7.328846      7.390221      5.455676
  C      -6.201169      6.692443      5.841557
  O      -5.390145      7.150970      6.847921
  C      -5.863508      5.459141      5.205680
  C      -4.748226      4.642685      5.610332
  O      -4.549560      3.502695      5.045171
  C      -3.748512      4.984925      6.665873
  C      -6.712351      4.992998      4.176937
  C      -7.843816      5.692714      3.782216
  O      -8.624765      5.183486      2.809228
  C     -12.157080      5.229332      5.212770
  C     -11.100951      5.636003      6.214868
  O     -11.213910      6.729626      6.774297
  C      -9.938876      4.745950      6.531454
  C      -9.090224      5.201211      7.550201
  C      -7.957962      4.505012      7.952511
  O      -7.194074      5.009049      8.942245
  C      -7.605761      3.296496      7.280618
  C      -6.335976      2.654473      7.599582
  O      -5.618471      3.089547      8.536931
  C      -5.839242      1.460837      6.776703
  C      -8.458704      2.832456      6.265312
  C      -9.607886      3.520940      5.890050
  O     -10.333664      2.932860      4.893296
  H      -1.980721     -1.963808     -2.803940
  H      -3.204775     -1.650436     -4.082830
  H      -3.580493     -2.673789     -2.634291
  H      -4.412953      1.507460     -0.947017
  H      -4.442036      2.145532      2.551151
  H      -3.199449     -1.048296      5.010781
  H      -1.740652     -1.083551      3.968017
  H      -2.419555     -1.886976      2.075650
  H      -2.038139     -3.069829      0.287814
  H     -10.049804      8.700694      5.775128
  H      -8.943388      9.643259      4.737297
  H     -10.633165      9.354593      4.213685
  H      -7.571434      8.318813      5.977033
  H      -5.861972      7.861288      7.310687
  H      -3.230608      5.930131      6.394678
  H      -4.264331      5.202859      7.621049
  H      -6.497772      4.042482      3.693065
  H      -9.369596      5.873065      2.710072
  H     -11.727356      5.250552      4.190465
  H     -12.563599      4.228028      5.426505
  H     -12.979982      5.969506      5.232610
  H      -9.327154      6.148002      8.028692
  H      -6.430612      4.345279      9.025957
  H      -6.097576      1.622483      5.719449
  H      -6.416040      0.571923      7.111634
  H      -8.224703      1.921777      5.721087
  H     -10.947203      3.586125      4.503579
  N      -1.580856      3.224082      4.559329
  N      -0.802866      3.786234      3.990451
94
Coordinates from ORCA-job orca E -6714.780350494701
  N      -1.887046      0.665237      5.201943
  Mo     -3.061262      2.200368      5.794539
  N      -4.415022      1.242038      6.877775
  C      -4.019925      0.629339      8.141127
  C      -2.524040      0.382391      8.122765
  N      -1.830528      1.582913      7.563834
  C      -0.478103      1.236857      7.052294
  C      -0.635167      0.328752      5.845528
  C      -1.752204      2.675743      8.578081
  C      -1.779669      4.001822      7.838583
  N      -2.830181      3.881993      6.854646
  H       0.231427      0.450378      5.174734
  H      -0.632029     -0.728075      6.156167
  H       0.005306      2.170351      6.768043
  H       0.121142      0.769934      7.843457
  H      -1.984305      4.823536      8.545008
  H      -0.798516      4.220182      7.367913
  H      -2.646111      2.610468      9.211588
  H      -0.857240      2.537134      9.206475
  H      -4.537350     -0.335912      8.291959
  H      -4.304275      1.275713      8.989250
  H      -2.293391     -0.465597      7.468793
  H      -2.136723      0.160956      9.130449
  C      -3.082773     -1.818972     -3.012493
  C      -3.596014     -0.577013     -2.315200
  O      -4.158335      0.305935     -2.977414
  C      -3.465598     -0.412452     -0.839933
  C      -4.023400      0.736099     -0.288302
  C      -4.013559      1.008924      1.067330
  O      -4.586413      2.160232      1.503163
  C      -3.377672      0.094188      1.970010
  C      -3.300518      0.372824      3.356279
  O      -3.920986      1.393310      3.876599
  C      -2.466083     -0.371350      4.357982
  C      -2.812812     -1.085504      1.413408
  C      -2.852815     -1.343244      0.056955
  O      -2.302002     -2.509630     -0.438337
  C      -9.793433      8.898147      4.681768
  C      -9.372309      7.641350      3.987074
  O     -10.102059      7.185222      3.068039
  C      -8.161537      6.939416      4.398279
  C      -7.321430      7.411523      5.428998
  C      -6.188570      6.720418      5.835726
  O      -5.384018      7.188813      6.840057
  C      -5.835559      5.487363      5.216533
  C      -4.721651      4.669212      5.637974
  O      -4.512585      3.537779      5.068530
  C      -3.740256      4.993500      6.713772
  C      -6.670603      5.018451      4.182178
  C      -7.806139      5.709592      3.767832
  O      -8.573935      5.186809      2.797556
  C     -12.168861      5.188002      5.265718
  C     -11.106592      5.628625      6.252287
  O     -11.219582      6.724477      6.822494
  C      -9.935186      4.755845      6.542820
  C      -9.083288      5.213165      7.563775
  C      -7.952363      4.517703      7.955563
  O      -7.189257      5.020731      8.950947
  C      -7.602916      3.309684      7.270211
  C      -6.338434      2.662144      7.586812
  O      -5.629759      3.084166      8.536489
  C      -5.837949      1.477483      6.752072
  C      -8.453897      2.850916      6.247442
  C      -9.603672      3.535570      5.882899
  O     -10.330106      2.945855      4.879620
  H      -2.013401     -1.971829     -2.831455
  H      -3.279713     -1.721901     -4.088350
  H      -3.586423     -2.715820     -2.618827
  H      -4.495234      1.452381     -0.975154
  H      -4.499842      2.159861      2.493386
  H      -3.135632     -1.042635      4.953391
  H      -1.687770     -1.001903      3.893156
  H      -2.353870     -1.821723      2.075181
  H      -1.969987     -3.039859      0.311387
  H     -10.084320      8.665346      5.706820
  H      -8.978520      9.627240      4.718333
  H     -10.656381      9.328444      4.161876
  H      -7.575759      8.340274      5.936878
  H      -5.859492      7.904511      7.294901
  H      -3.219395      5.938400      6.466711
  H      -4.276874      5.198760      7.658221
  H      -6.442697      4.067997      3.709667
  H      -9.331152      5.863593      2.680786
  H     -11.775609      5.219287      4.238551
  H     -12.555309      4.178513      5.473382
  H     -12.983939      5.897340      5.314632
  H      -9.322400      6.156565      8.056832
  H      -6.422751      4.365039      9.023182
  H      -6.080413      1.657871      5.698878
  H      -6.423465      0.590413      7.064778
  H      -8.220498      1.942970      5.691814
  H     -10.945593      3.591338      4.487865
  N      -1.531499      3.259931      4.637545
  N      -0.728470      3.825339      4.093251
94
Coordinates from ORCA-job orca E -6714.782055449373
  N      -1.808301      0.702944      5.237412
  Mo     -3.009485      2.223019      5.817750
  N      -4.361739      1.237839      6.879391
  C      -3.977859      0.622716      8.145755
  C      -2.477665      0.394336      8.146353
  N      -1.792065      1.606184      7.603489
  C      -0.429643      1.283126      7.107337
  C      -0.565661      0.370099      5.897108
  C      -1.734746      2.689927      8.626869
  C      -1.768360      4.020473      7.897508
  N      -2.807857      3.895461      6.903854
  H       0.312560      0.491744      5.234943
  H      -0.566496     -0.690824      6.212704
  H       0.041270      2.229919      6.825781
  H       0.170390      0.824933      7.908917
  H      -1.988350      4.833917      8.607866
  H      -0.786701      4.253181      7.438101
  H      -2.633331      2.607095      9.249733
  H      -0.844849      2.555517      9.262537
  H      -4.487335     -0.349402      8.281654
  H      -4.281556      1.260154      8.993477
  H      -2.227788     -0.446684      7.490819
  H      -2.099008      0.173358      9.157382
  C      -3.408362     -1.803782     -2.981910
  C      -3.841324     -0.541467     -2.261221
  O      -4.404694      0.352935     -2.899517
  C      -3.629339     -0.384795     -0.787701
  C      -4.134452      0.802845     -0.211295
  C      -4.049933      1.064957      1.149385
  O      -4.579151      2.221763      1.618841
  C      -3.385866      0.127305      2.024022
  C      -3.235183      0.405153      3.407318
  O      -3.827732      1.426616      3.958105
  C      -2.367110     -0.334382      4.382342
  C      -2.876975     -1.060165      1.437742
  C      -2.991480     -1.327026      0.082540
  O      -2.487968     -2.485869     -0.440645
  C      -9.778225      8.897751      4.705226
  C      -9.334702      7.647881      3.999037
  O     -10.042717      7.194261      3.059321
  C      -8.126319      6.947832      4.420788
  C      -7.310866      7.412619      5.475288
  C      -6.181982      6.721568      5.892105
  O      -5.402631      7.188756      6.921208
  C      -5.808504      5.495045      5.258158
  C      -4.693064      4.679014      5.681046
  O      -4.468283      3.558637      5.095352
  C      -3.725747      4.998108      6.770503
  C      -6.620399      5.034839      4.199027
  C      -7.751782      5.727999      3.774391
  O      -8.496838      5.219854      2.775787
  C     -12.092492      5.108397      5.011597
  C     -11.090472      5.538016      6.060036
  O     -11.252237      6.614257      6.636286
  C      -9.917793      4.673623      6.397862
  C      -9.110858      5.135419      7.453262
  C      -7.981777      4.450369      7.885019
  O      -7.260722      4.959306      8.909071
  C      -7.589058      3.248116      7.208602
  C      -6.322298      2.618449      7.558563
  O      -5.643167      3.047516      8.526678
  C      -5.782430      1.450240      6.727909
  C      -8.397915      2.781405      6.155147
  C      -9.543840      3.457862      5.748217
  O     -10.224993      2.866401      4.715535
  H      -2.330798     -1.995790     -2.853484
  H      -3.664589     -1.702801     -4.040419
  H      -3.908929     -2.680045     -2.572111
  H      -4.625078      1.514372     -0.870268
  H      -4.440306      2.201754      2.610615
  H      -3.011131     -1.029673      4.975951
  H      -1.576786     -0.939701      3.902518
  H      -2.402439     -1.799098      2.075945
  H      -2.137687     -3.006362      0.294135
  H     -10.088887      8.646786      5.726957
  H      -8.971613      9.634392      4.768245
  H     -10.632892      9.330139      4.173305
  H      -7.581857      8.335192      5.993909
  H      -5.896684      7.909034      7.371605
  H      -3.211045      5.951739      6.540958
  H      -4.271761      5.184374      7.713033
  H      -6.375738      4.094793      3.712712
  H      -9.248261      5.901947      2.652489
  H     -11.640841      5.152506      4.007407
  H     -12.475767      4.095803      5.194960
  H     -12.921958      5.814510      5.015475
  H      -9.382112      6.075960      7.938865
  H      -6.491455      4.304106      9.013338
  H      -6.006931      1.634891      5.669742
  H      -6.356986      0.548289      7.022740
  H      -8.130886      1.875949      5.606162
  H     -10.829132      3.509806      4.309447
  N      -1.484247      3.311035      4.683274
  N      -0.683488      3.887000      4.152805
94
Coordinates from ORCA-job orca E -6714.779181207503
  N      -1.838271      0.715476      5.195011
  Mo     -3.029280      2.230672      5.812273
  N      -4.381538      1.245860      6.885891
  C      -3.988119      0.630231      8.152727
  C      -2.487323      0.399040      8.135833
  N      -1.800275      1.609129      7.581791
  C      -0.443502      1.276322      7.074322
  C      -0.598737      0.366662      5.854658
  C      -1.726990      2.694384      8.603669
  C      -1.763310      4.028697      7.877992
  N      -2.811794      3.908894      6.895181
  H       0.281473      0.484609      5.186962
  H      -0.612504     -0.700865      6.162483
  H       0.043460      2.225526      6.791052
  H       0.158066      0.806457      7.879430
  H      -1.972066      4.840701      8.591090
  H      -0.786713      4.261182      7.411405
  H      -2.618121      2.612198      9.235556
  H      -0.831916      2.558039      9.230139
  H      -4.499615     -0.342846      8.296723
  H      -4.280904      1.267297      9.006016
  H      -2.250267     -0.443960      7.477493
  H      -2.097225      0.175154      9.145093
  C      -3.280771     -1.839084     -2.985170
  C      -3.775360     -0.613046     -2.279593
  O      -4.370132      0.252375     -2.921786
  C      -3.590539     -0.443107     -0.807876
  C      -4.146180      0.732956     -0.237174
  C      -4.082957      1.015153      1.122772
  O      -4.651246      2.130452      1.589323
  C      -3.396747      0.113442      1.996032
  C      -3.273102      0.416864      3.381425
  O      -3.883028      1.422631      3.913630
  C      -2.396465     -0.309090      4.340544
  C      -2.835968     -1.056001      1.414323
  C      -2.926432     -1.336819      0.059555
  O      -2.376967     -2.480915     -0.464257
  C      -9.741649      8.899642      4.751384
  C      -9.326468      7.620851      4.057622
  O     -10.042639      7.157123      3.122036
  C      -8.122194      6.925553      4.467020
  C      -7.296276      7.401910      5.516725
  C      -6.171207      6.721787      5.916535
  O      -5.383307      7.190997      6.945698
  C      -5.808957      5.498425      5.268581
  C      -4.697809      4.689466      5.681703
  O      -4.487612      3.563423      5.094455
  C      -3.723484      5.012661      6.769692
  C      -6.629658      5.025469      4.211598
  C      -7.760702      5.704951      3.806465
  O      -8.518048      5.190806      2.809424
  C     -12.136006      5.171028      5.018747
  C     -11.111002      5.577779      6.061602
  O     -11.262701      6.649302      6.635823
  C      -9.945661      4.701074      6.413416
  C      -9.127405      5.155286      7.460792
  C      -7.991792      4.470704      7.893559
  O      -7.258323      4.971888      8.907378
  C      -7.603911      3.275860      7.226123
  C      -6.332400      2.641030      7.574084
  O      -5.636446      3.065020      8.532419
  C      -5.804757      1.461258      6.743644
  C      -8.427055      2.813545      6.182200
  C      -9.580977      3.489318      5.777004
  O     -10.281118      2.895586      4.766011
  H      -2.197287     -1.982581     -2.848063
  H      -3.518569     -1.745358     -4.056617
  H      -3.766043     -2.735966     -2.552487
  H      -4.653907      1.428725     -0.898003
  H      -4.516310      2.126468      2.581635
  H      -3.024641     -1.016134      4.923201
  H      -1.612524     -0.892246      3.844141
  H      -2.332354     -1.807078      2.063550
  H      -2.004037     -2.999334      0.271017
  H     -10.043726      8.671366      5.808219
  H      -8.916665      9.648182      4.784310
  H     -10.598608      9.325733      4.215213
  H      -7.559172      8.325035      6.043393
  H      -5.876504      7.882459      7.419753
  H      -3.205409      5.972001      6.538261
  H      -4.266098      5.200299      7.718568
  H      -6.388246      4.084635      3.714490
  H      -9.265160      5.863893      2.709896
  H     -11.672709      5.185672      4.006067
  H     -12.544787      4.172606      5.227321
  H     -12.971892      5.911594      5.003194
  H      -9.392704      6.089449      7.936798
  H      -6.485373      4.316037      9.006396
  H      -6.035209      1.644667      5.679353
  H      -6.385754      0.559461      7.042036
  H      -8.166903      1.911401      5.638393
  H     -10.897366      3.524383      4.345540
  N      -1.512288      3.317827      4.685363
  N      -0.735371      3.907964      4.148867
94
Coordinates from ORCA-job orca E -6714.782578202388
  N      -1.775040      0.734953      5.219729
  Mo     -2.994659      2.241063      5.814521
  N      -4.355179      1.242105      6.859261
  C      -3.981968      0.618605      8.128395
  C      -2.479922      0.394487      8.138867
  N      -1.791942      1.613717      7.607481
  C      -0.420830      1.297412      7.120942
  C      -0.542485      0.393092      5.896828
  C      -1.747202      2.692755      8.641615
  C      -1.781062      4.030352      7.923667
  N      -2.813233      3.909358      6.919479
  H       0.345758      0.519135      5.246896
  H      -0.550013     -0.673496      6.203393
  H       0.052335      2.253197      6.852003
  H       0.175923      0.831816      7.929784
  H      -2.010793      4.837237      8.641148
  H      -0.795456      4.272339      7.475371
  H      -2.651489      2.600505      9.257774
  H      -0.860210      2.557413      9.285223
  H      -4.491982     -0.358266      8.254401
  H      -4.294849      1.249665      8.980744
  H      -2.222986     -0.443520      7.479800
  H      -2.105963      0.168546      9.153598
  C      -3.436574     -1.849855     -2.936960
  C      -3.887397     -0.600517     -2.238916
  O      -4.477920      0.276866     -2.879592
  C      -3.664118     -0.415339     -0.777991
  C      -4.189418      0.743617     -0.201746
  C      -4.090315      1.039431      1.150270
  O      -4.640880      2.189990      1.616500
  C      -3.387267      0.139965      2.013053
  C      -3.214356      0.438761      3.391087
  O      -3.804856      1.454957      3.945886
  C      -2.317372     -0.291944      4.343579
  C      -2.856459     -1.037724      1.427745
  C      -2.990090     -1.318654      0.078376
  O      -2.470646     -2.492565     -0.452181
  C      -9.748314      8.900604      4.756041
  C      -9.314424      7.652191      4.039035
  O     -10.022520      7.210157      3.094732
  C      -8.110118      6.950470      4.448422
  C      -7.295845      7.405901      5.508764
  C      -6.171678      6.715899      5.912316
  O      -5.390407      7.160449      6.948188
  C      -5.800114      5.504422      5.258977
  C      -4.688153      4.693043      5.680084
  O      -4.454144      3.575927      5.085163
  C      -3.734725      5.009060      6.786838
  C      -6.608324      5.050345      4.192128
  C      -7.737944      5.740548      3.782212
  O      -8.485070      5.244004      2.778105
  C     -12.103529      5.123785      4.985656
  C     -11.097948      5.528967      6.040934
  O     -11.260181      6.602074      6.633698
  C      -9.929171      4.662215      6.370807
  C      -9.125219      5.114123      7.431534
  C      -7.994634      4.432415      7.854641
  O      -7.271099      4.927396      8.882216
  C      -7.597578      3.243677      7.168044
  C      -6.330477      2.618068      7.522866
  O      -5.659545      3.045863      8.499246
  C      -5.777326      1.450157      6.691231
  C      -8.403741      2.784844      6.108678
  C      -9.551654      3.457871      5.708618
  O     -10.229760      2.870767      4.672362
  H      -2.360385     -2.014252     -2.828907
  H      -3.701409     -1.763454     -3.997225
  H      -3.932398     -2.736625     -2.480242
  H      -4.709551      1.446281     -0.859950
  H      -4.487959      2.200325      2.600943
  H      -2.939210     -1.020138      4.920480
  H      -1.523491     -0.866316      3.843838
  H      -2.347422     -1.768949      2.064593
  H      -2.083173     -3.025113      0.277413
  H     -10.061413      8.644112      5.786439
  H      -8.932419      9.642518      4.820775
  H     -10.601132      9.336179      4.226104
  H      -7.566399      8.319073      6.041394
  H      -5.876550      7.852231      7.417267
  H      -3.220964      5.971498      6.573323
  H      -4.294869      5.183472      7.727398
  H      -6.359291      4.116546      3.691480
  H      -9.234170      5.927718      2.673840
  H     -11.640579      5.172673      3.981541
  H     -12.499582      4.110712      5.160415
  H     -12.936235      5.845556      4.991363
  H      -9.401058      6.044265      7.927465
  H      -6.500031      4.274579      8.970912
  H      -5.989524      1.638268      5.625781
  H      -6.355166      0.542120      6.974677
  H      -8.134174      1.888409      5.551163
  H     -10.844806      3.511272      4.266571
  N      -1.465145      3.347150      4.715687
  N      -0.663481      3.932756      4.199974
94
Coordinates from ORCA-job orca E -6714.781543629098
  N      -1.786910      0.732637      5.217508
  Mo     -2.998460      2.237766      5.827856
  N      -4.361571      1.243837      6.866649
  C      -3.988587      0.617107      8.126261
  C      -2.491802      0.382204      8.134396
  N      -1.799011      1.596463      7.608484
  C      -0.434103      1.271836      7.119917
  C      -0.559232      0.382419      5.897142
  C      -1.746142      2.669503      8.644070
  C      -1.776674      4.009223      7.930470
  N      -2.810457      3.898923      6.929064
  H       0.328283      0.507248      5.253914
  H      -0.572279     -0.679490      6.195800
  H       0.043990      2.214868      6.861301
  H       0.153228      0.797379      7.914262
  H      -1.999654      4.813530      8.650915
  H      -0.791692      4.248477      7.479705
  H      -2.647578      2.582222      9.262279
  H      -0.860107      2.526620      9.283095
  H      -4.500194     -0.353132      8.248873
  H      -4.296453      1.244326      8.978043
  H      -2.242677     -0.453219      7.472377
  H      -2.120264      0.148311      9.143339
  C      -3.411971     -1.852093     -2.980470
  C      -3.879680     -0.596282     -2.261969
  O      -4.486013      0.277615     -2.895165
  C      -3.649435     -0.419820     -0.792701
  C      -4.186905      0.753495     -0.226113
  C      -4.092713      1.040301      1.125169
  O      -4.655877      2.176154      1.582779
  C      -3.383268      0.132860      2.000045
  C      -3.219925      0.431296      3.377780
  O      -3.822362      1.447287      3.926872
  C      -2.320514     -0.291320      4.338360
  C      -2.834177     -1.053176      1.426884
  C      -2.959135     -1.337241      0.079156
  O      -2.420318     -2.477399     -0.432297
  C      -9.797443      8.890557      4.685195
  C      -9.343183      7.647242      3.981540
  O     -10.043488      7.206135      3.032197
  C      -8.130185      6.953014      4.407133
  C      -7.321200      7.416892      5.465823
  C      -6.185195      6.730663      5.890277
  O      -5.412284      7.193733      6.922433
  C      -5.798908      5.511726      5.258841
  C      -4.683513      4.695593      5.690525
  O      -4.451702      3.578445      5.103568
  C      -3.730780      5.003769      6.795718
  C      -6.601094      5.056098      4.193677
  C      -7.738371      5.741917      3.762044
  O      -8.470608      5.232475      2.759768
  C     -12.072915      5.144846      5.036628
  C     -11.079857      5.559088      6.099886
  O     -11.244284      6.628488      6.700517
  C      -9.916150      4.683920      6.427064
  C      -9.112452      5.124333      7.492471
  C      -7.984888      4.435927      7.907362
  O      -7.264520      4.926636      8.940096
  C      -7.590444      3.248951      7.205803
  C      -6.327390      2.615150      7.547521
  O      -5.654573      3.030926      8.525905
  C      -5.783431      1.456126      6.705920
  C      -8.397580      2.801193      6.144034
  C      -9.542616      3.480605      5.753198
  O     -10.225797      2.902487      4.714529
  H      -2.328558     -1.993817     -2.870343
  H      -3.687364     -1.776452     -4.039807
  H      -3.869292     -2.740333     -2.547709
  H      -4.712354      1.441700     -0.886276
  H      -4.504010      2.185178      2.567332
  H      -2.941018     -1.022987      4.917114
  H      -1.519698     -0.864929      3.831957
  H      -2.323952     -1.762034      2.065939
  H      -2.036684     -2.978006      0.303259
  H     -10.113279      8.636826      5.697041
  H      -8.997524      9.628483      4.755616
  H     -10.651389      9.319513      4.146849
  H      -7.601642      8.334056      5.982744
  H      -5.911302      7.902925      7.378638
  H      -3.216105      5.959920      6.586750
  H      -4.292363      5.176844      7.731743
  H      -6.344692      4.122852      3.706875
  H      -9.234403      5.903960      2.630670
  H     -11.610303      5.188704      4.038044
  H     -12.473014      4.132567      5.207457
  H     -12.888122      5.855429      5.041679
  H      -9.388791      6.052720      7.997962
  H      -6.492791      4.277808      9.029995
  H      -5.998046      1.653822      5.651588
  H      -6.362275      0.553807      6.982197
  H      -8.129834      1.908646      5.575858
  H     -10.835512      3.543813      4.315310
  N      -1.464125      3.341718      4.735040
  N      -0.662609      3.937168      4.218838
94
Coordinates from ORCA-job orca E -6714.783378183445
  N      -1.735516      0.788707      5.215262
  Mo     -2.959934      2.272763      5.847438
  N      -4.329234      1.253178      6.855849
  C      -3.969288      0.624921      8.121274
  C      -2.472055      0.390061      8.139638
  N      -1.773919      1.610800      7.630347
  C      -0.406607      1.291100      7.146332
  C      -0.528491      0.408022      5.917121
  C      -1.726423      2.673588      8.679330
  C      -1.763608      4.023124      7.982396
  N      -2.795165      3.918471      6.978059
  H       0.375086      0.516092      5.289362
  H      -0.570560     -0.657270      6.210589
  H       0.071088      2.239148      6.891767
  H       0.180142      0.813711      7.943471
  H      -1.991494      4.817266      8.713047
  H      -0.779624      4.273109      7.535789
  H      -2.627120      2.572266      9.296937
  H      -0.839557      2.528199      9.317342
  H      -4.484071     -0.346875      8.239872
  H      -4.283708      1.253297      8.972367
  H      -2.218339     -0.439733      7.470454
  H      -2.107227      0.145463      9.150456
  C      -3.618784     -1.920370     -2.921076
  C      -4.027865     -0.637065     -2.223304
  O      -4.637582      0.232097     -2.857522
  C      -3.744056     -0.429016     -0.768022
  C      -4.265614      0.746794     -0.200424
  C      -4.125031      1.056838      1.144122
  O      -4.678302      2.203791      1.604286
  C      -3.380911      0.172530      2.005941
  C      -3.177020      0.492344      3.375164
  O      -3.771551      1.508094      3.925244
  C      -2.263867     -0.228008      4.322495
  C      -2.843458     -1.012901      1.429513
  C      -3.016932     -1.321700      0.090505
  O      -2.486839     -2.474134     -0.426076
  C      -9.785985      8.884126      4.768325
  C      -9.305988      7.671357      4.031033
  O      -9.988410      7.245856      3.061195
  C      -8.093899      6.979772      4.453776
  C      -7.297855      7.431256      5.528409
  C      -6.164344      6.746061      5.948206
  O      -5.400556      7.198217      6.993143
  C      -5.768398      5.539126      5.298684
  C      -4.655224      4.722979      5.727917
  O      -4.413556      3.614341      5.124112
  C      -3.721395      5.017898      6.853985
  C      -6.556236      5.096257      4.215920
  C      -7.690214      5.783524      3.787087
  O      -8.412010      5.288380      2.767842
  C     -12.046848      5.086675      4.867984
  C     -11.089877      5.486857      5.967643
  O     -11.287359      6.542169      6.578524
  C      -9.920974      4.622950      6.315312
  C      -9.145453      5.066060      7.399435
  C      -8.018453      4.388066      7.837791
  O      -7.328716      4.878179      8.890186
  C      -7.591754      3.212864      7.139174
  C      -6.328145      2.591445      7.506464
  O      -5.681481      3.006435      8.502782
  C      -5.749806      1.447296      6.667025
  C      -8.368889      2.764445      6.056206
  C      -9.516110      3.430608      5.644865
  O     -10.173164      2.846256      4.594637
  H      -2.532367     -2.077081     -2.869309
  H      -3.956843     -1.870308     -3.962572
  H      -4.062816     -2.791168     -2.431220
  H      -4.818366      1.423453     -0.852789
  H      -4.492075      2.229800      2.584001
  H      -2.867642     -0.980299      4.892339
  H      -1.455592     -0.777751      3.803680
  H      -2.301886     -1.709318      2.059402
  H      -2.073037     -2.966571      0.302295
  H     -10.123397      8.587135      5.764240
  H      -8.993778      9.626992      4.886229
  H     -10.631389      9.324483      4.227935
  H      -7.585970      8.338496      6.059294
  H      -5.907599      7.892264      7.460899
  H      -3.211309      5.983738      6.674120
  H      -4.300325      5.165064      7.784498
  H      -6.290475      4.172162      3.713979
  H      -9.171327      5.963466      2.642774
  H     -11.545689      5.138108      3.885276
  H     -12.450623      4.073521      5.020591
  H     -12.867729      5.804314      4.845159
  H      -9.444205      5.986820      7.902600
  H      -6.552255      4.234820      8.994544
  H      -5.945205      1.652138      5.608420
  H      -6.321259      0.533357      6.924011
  H      -8.075559      1.882086      5.488260
  H     -10.765734      3.489845      4.169945
  N      -1.425878      3.400074      4.785178
  N      -0.631679      4.009771      4.279293
94
Coordinates from ORCA-job orca E -6714.784439809089
  N      -1.702418      0.797744      5.220512
  Mo     -2.953217      2.263619      5.854791
  N      -4.323869      1.231163      6.849587
  C      -3.969645      0.605629      8.118360
  C      -2.470602      0.381810      8.149604
  N      -1.777869      1.608066      7.647204
  C      -0.402907      1.298373      7.175011
  C      -0.508096      0.413018      5.945908
  C      -1.749033      2.669242      8.698399
  C      -1.794163      4.019870      8.007416
  N      -2.815147      3.909878      6.992057
  H       0.407594      0.513559      5.332005
  H      -0.557491     -0.653555      6.242935
  H       0.069952      2.252054      6.923235
  H       0.184235      0.826324      7.979099
  H      -2.038203      4.808284      8.739527
  H      -0.807187      4.282464      7.573568
  H      -2.654234      2.557325      9.308062
  H      -0.865218      2.529557      9.342963
  H      -4.478136     -0.369938      8.233087
  H      -4.296252      1.231472      8.966634
  H      -2.204048     -0.446022      7.482538
  H      -2.112315      0.139289      9.163962
  C      -3.688006     -1.877930     -2.897702
  C      -4.110091     -0.616569     -2.186780
  O      -4.751003      0.243055     -2.801316
  C      -3.794975     -0.402663     -0.743658
  C      -4.317333      0.766052     -0.156366
  C      -4.147689      1.074846      1.185319
  O      -4.702369      2.202957      1.669775
  C      -3.372598      0.199038      2.019316
  C      -3.137865      0.512072      3.384804
  O      -3.731167      1.514975      3.958863
  C      -2.204459     -0.210423      4.300335
  C      -2.834793     -0.975236      1.420329
  C      -3.037483     -1.278989      0.084935
  O      -2.506298     -2.420259     -0.459526
  C      -9.746634      8.897928      4.709658
  C      -9.284835      7.658266      3.995684
  O      -9.970026      7.220529      3.030652
  C      -8.082633      6.959828      4.428832
  C      -7.284252      7.418507      5.499562
  C      -6.159813      6.730797      5.923947
  O      -5.392567      7.185824      6.966533
  C      -5.772100      5.516544      5.282786
  C      -4.662658      4.704721      5.720806
  O      -4.413851      3.594467      5.122469
  C      -3.740441      5.005428      6.854888
  C      -6.563562      5.062786      4.205192
  C      -7.692083      5.750584      3.773902
  O      -8.421213      5.249896      2.762354
  C     -12.039834      5.070494      4.867480
  C     -11.072424      5.476622      5.958523
  O     -11.266514      6.528107      6.574880
  C      -9.904000      4.617955      6.300002
  C      -9.123998      5.065064      7.382088
  C      -7.998914      4.386290      7.820099
  O      -7.302789      4.875960      8.870790
  C      -7.579738      3.207323      7.123720
  C      -6.319508      2.581238      7.495521
  O      -5.673205      2.996885      8.493612
  C      -5.744518      1.430065      6.659783
  C      -8.359452      2.756959      6.040266
  C      -9.505409      3.423586      5.628660
  O     -10.164996      2.837115      4.576578
  H      -2.602998     -2.017775     -2.876017
  H      -4.041282     -1.826956     -3.933547
  H      -4.115320     -2.759332     -2.388845
  H      -4.896158      1.436041     -0.788400
  H      -4.491173      2.226353      2.643565
  H      -2.776065     -1.008578      4.844484
  H      -1.384792     -0.709861      3.758714
  H      -2.264669     -1.682064      2.034192
  H      -2.063461     -2.918879      0.253322
  H     -10.076647      8.634766      5.729369
  H      -8.940934      9.645838      4.795942
  H     -10.594476      9.327614      4.163884
  H      -7.564856      8.334350      6.021915
  H      -5.892628      7.883524      7.428382
  H      -3.229043      5.972470      6.675779
  H      -4.328632      5.157463      7.779663
  H      -6.304224      4.130188      3.712318
  H      -9.175619      5.930267      2.638798
  H     -11.550916      5.114449      3.881944
  H     -12.446282      4.059483      5.025442
  H     -12.858963      5.787146      4.849677
  H      -9.416698      5.988416      7.884015
  H      -6.528520      4.228736      8.969726
  H      -5.936627      1.633170      5.597516
  H      -6.321829      0.516495      6.917314
  H      -8.070589      1.869661      5.473929
  H     -10.775711      3.474913      4.161947
  N      -1.414371      3.414387      4.824939
  N      -0.616694      4.035367      4.342059
94
Coordinates from ORCA-job orca E -6714.785361703858
  N      -1.640020      0.852139      5.215947
  Mo     -2.912184      2.294097      5.869564
  N      -4.289799      1.236980      6.833419
  C      -3.948988      0.596611      8.100089
  C      -2.448384      0.380016      8.144514
  N      -1.753658      1.616647      7.664755
  C      -0.371586      1.318304      7.202679
  C      -0.461985      0.450865      5.958517
  C      -1.738042      2.662571      8.732833
  C      -1.786417      4.024676      8.062963
  N      -2.799260      3.922661      7.039321
  H       0.464189      0.554245      5.363024
  H      -0.524041     -0.618960      6.237278
  H       0.103985      2.278224      6.968751
  H       0.208382      0.834600      8.007198
  H      -2.039954      4.799753      8.805358
  H      -0.799018      4.300909      7.640166
  H      -2.646904      2.534634      9.333943
  H      -0.858016      2.518715      9.381672
  H      -4.455232     -0.383819      8.197024
  H      -4.288171      1.210163      8.953512
  H      -2.172755     -0.438086      7.468942
  H      -2.099310      0.124969      9.160263
  C      -3.886019     -1.908405     -2.831319
  C      -4.282146     -0.639074     -2.123752
  O      -4.956740      0.203604     -2.721936
  C      -3.910299     -0.405699     -0.696813
  C      -4.428020      0.753486     -0.098435
  C      -4.209923      1.078688      1.233717
  O      -4.769395      2.204501      1.729948
  C      -3.383485      0.226766      2.041503
  C      -3.096842      0.561511      3.393237
  O      -3.683252      1.559273      3.976951
  C      -2.118272     -0.145629      4.278009
  C      -2.849999     -0.935466      1.429707
  C      -3.104473     -1.258253      0.106246
  O      -2.576743     -2.402248     -0.452928
  C      -9.743268      8.876788      4.727305
  C      -9.243471      7.662193      3.991191
  O      -9.892830      7.243251      2.992922
  C      -8.044859      6.968766      4.438548
  C      -7.279803      7.411982      5.541489
  C      -6.160453      6.728247      5.978191
  O      -5.424586      7.166319      7.050284
  C      -5.745041      5.533628      5.319068
  C      -4.638378      4.724552      5.762150
  O      -4.375104      3.629120      5.144497
  C      -3.733405      5.011456      6.915986
  C      -6.502397      5.094462      4.209152
  C      -7.624576      5.779303      3.763443
  O      -8.319970      5.296146      2.716884
  C     -12.009240      5.044253      4.731676
  C     -11.069317      5.433276      5.853590
  O     -11.292253      6.469036      6.484012
  C      -9.899662      4.576660      6.211832
  C      -9.148527      5.011207      7.318077
  C      -8.024017      4.336625      7.771653
  O      -7.354279      4.816497      8.842235
  C      -7.575967      3.173046      7.070061
  C      -6.314195      2.556783      7.458828
  O      -5.693042      2.963622      8.476154
  C      -5.708826      1.421509      6.618618
  C      -8.329717      2.730405      5.965934
  C      -9.474426      3.394416      5.537106
  O     -10.103524      2.820979      4.463818
  H      -2.796790     -2.040551     -2.855686
  H      -4.291459     -1.879217     -3.850495
  H      -4.283123     -2.783922     -2.288608
  H      -5.046347      1.410249     -0.713017
  H      -4.524325      2.250073      2.694974
  H      -2.645304     -0.979455      4.806615
  H      -1.290080     -0.599824      3.704853
  H      -2.239387     -1.616119      2.023692
  H      -2.093163     -2.889965      0.242189
  H     -10.104170      8.577077      5.728986
  H      -8.950673      9.630109      4.863812
  H     -10.576651      9.315886      4.167672
  H      -7.583486      8.313144      6.077304
  H      -5.944737      7.839199      7.517529
  H      -3.230178      5.988801      6.766717
  H      -4.335554      5.135084      7.836357
  H      -6.217165      4.176283      3.699664
  H      -9.072255      5.972872      2.586802
  H     -11.489295      5.093815      3.757158
  H     -12.423546      4.034437      4.875728
  H     -12.832807      5.767912      4.694552
  H      -9.463753      5.921973      7.826553
  H      -6.577231      4.172513      8.948671
  H      -5.881766      1.639449      5.553349
  H      -6.281152      0.496796      6.850290
  H      -8.019897      1.853987      5.395547
  H     -10.696359      3.464584      4.036692
  N      -1.372035      3.474259      4.884806
  N      -0.575941      4.109626      4.422806
94
Coordinates from ORCA-job orca E -6714.785881488589
  N      -1.582984      0.909106      5.208606
  Mo     -2.869310      2.333839      5.875579
  N      -4.258828      1.256655      6.800753
  C      -3.938561      0.602872      8.066222
  C      -2.438976      0.382819      8.127962
  N      -1.735556      1.625804      7.675762
  C      -0.348080      1.332374      7.225579
  C      -0.427954      0.478223      5.971011
  C      -1.731812      2.655268      8.761138
  C      -1.776301      4.028070      8.111854
  N      -2.780615      3.939654      7.078505
  H       0.512674      0.568848      5.394803
  H      -0.516458     -0.594154      6.238569
  H       0.129348      2.296075      7.005160
  H       0.224667      0.839768      8.031487
  H      -2.036137      4.791621      8.864360
  H      -0.786093      4.310852      7.700242
  H      -2.646289      2.515351      9.351540
  H      -0.857439      2.502477      9.416169
  H      -4.449129     -0.377472      8.146127
  H      -4.288205      1.209091      8.921339
  H      -2.156758     -0.425618      7.443182
  H      -2.102948      0.111330      9.144042
  C      -4.074336     -2.000903     -2.745513
  C      -4.418168     -0.701631     -2.066561
  O      -5.096123      0.136509     -2.667839
  C      -3.994746     -0.434703     -0.659532
  C      -4.495363      0.731466     -0.067984
  C      -4.232953      1.089188      1.248042
  O      -4.782742      2.228557      1.737671
  C      -3.374803      0.262001      2.042855
  C      -3.044221      0.623362      3.378740
  O      -3.617343      1.625260      3.963228
  C      -2.046866     -0.075654      4.249879
  C      -2.854858     -0.913177      1.438121
  C      -3.155981     -1.264817      0.131709
  O      -2.639098     -2.415435     -0.422312
  C      -9.751917      8.868230      4.837808
  C      -9.223314      7.692761      4.063470
  O      -9.857799      7.294304      3.048076
  C      -8.018914      7.005274      4.498616
  C      -7.263658      7.432027      5.615003
  C      -6.142355      6.747750      6.042579
  O      -5.413640      7.172161      7.126174
  C      -5.715684      5.568919      5.360502
  C      -4.608301      4.757593      5.795668
  O      -4.331222      3.677052      5.156415
  C      -3.722990      5.023340      6.970035
  C      -6.461086      5.148876      4.234606
  C      -7.584197      5.835527      3.797514
  O      -8.270117      5.370524      2.735810
  C     -11.977929      4.996429      4.570813
  C     -11.082327      5.367777      5.733281
  O     -11.341825      6.386833      6.376874
  C      -9.905901      4.523838      6.104884
  C      -9.182885      4.956161      7.230936
  C      -8.056249      4.293830      7.698624
  O      -7.414587      4.771356      8.787663
  C      -7.575692      3.145959      6.992476
  C      -6.313030      2.543477      7.399220
  O      -5.717916      2.945748      8.434186
  C      -5.673996      1.430516      6.554682
  C      -8.300711      2.705838      5.868025
  C      -9.448657      3.356093      5.425606
  O     -10.051362      2.781467      4.337847
  H      -2.988806     -2.147937     -2.823894
  H      -4.534981     -2.002466     -3.739550
  H      -4.449794     -2.851885     -2.151369
  H      -5.138846      1.369298     -0.673242
  H      -4.505997      2.298526      2.691574
  H      -2.552268     -0.932661      4.760810
  H      -1.210365     -0.501105      3.665778
  H      -2.216483     -1.582444      2.024929
  H      -2.129841     -2.885639      0.265212
  H     -10.127180      8.519669      5.816556
  H      -8.973589      9.624393      5.022390
  H     -10.581325      9.318779      4.282944
  H      -7.576178      8.320619      6.168302
  H      -5.940354      7.835921      7.605652
  H      -3.227637      6.009775      6.857170
  H      -4.342934      5.113323      7.883472
  H      -6.165920      4.243771      3.706399
  H      -9.022761      6.047913      2.615396
  H     -11.422542      5.063625      3.617724
  H     -12.390640      3.984207      4.685145
  H     -12.804596      5.718668      4.512051
  H      -9.523756      5.854584      7.744745
  H      -6.631818      4.135403      8.903625
  H      -5.823645      1.666681      5.489868
  H      -6.241027      0.495903      6.755664
  H      -7.965709      1.842092      5.293063
  H     -10.637539      3.426323      3.898968
  N      -1.324794      3.536746      4.932108
  N      -0.527611      4.182949      4.486702
94
Coordinates from ORCA-job orca E -6714.786377749311
  N      -1.522229      0.960356      5.206807
  Mo     -2.828066      2.364522      5.886855
  N      -4.227089      1.266870      6.774898
  C      -3.925315      0.599426      8.037454
  C      -2.426697      0.379366      8.116310
  N      -1.718599      1.629735      7.691478
  C      -0.324911      1.343809      7.254321
  C      -0.391403      0.502231      5.989897
  C      -1.731949      2.642942      8.793271
  C      -1.776578      4.026028      8.165554
  N      -2.769955      3.949509      7.120596
  H       0.563682      0.579826      5.433700
  H      -0.505089     -0.572406      6.246887
  H       0.152837      2.311706      7.048345
  H       0.240391      0.843243      8.061826
  H      -2.046844      4.776661      8.927778
  H      -0.783693      4.318733      7.767838
  H      -2.652573      2.488519      9.370130
  H      -0.864364      2.483268      9.455814
  H      -4.437237     -0.381910      8.099312
  H      -4.286644      1.196599      8.894483
  H      -2.135679     -0.418710      7.423065
  H      -2.103408      0.092800      9.132326
  C      -4.276955     -2.060266     -2.652499
  C      -4.582070     -0.742064     -1.991054
  O      -5.281328      0.086177     -2.581337
  C      -4.096908     -0.444313     -0.609516
  C      -4.583375      0.733021     -0.017715
  C      -4.267241      1.110901      1.281346
  O      -4.809576      2.251819      1.774657
  C      -3.366095      0.305352      2.050167
  C      -2.984402      0.684728      3.368110
  O      -3.549664      1.687612      3.959637
  C      -1.960735     -0.002956      4.214824
  C      -2.858095     -0.867783      1.440260
  C      -3.213659     -1.249952      0.155882
  O      -2.706270     -2.406151     -0.402018
  C      -9.758271      8.849410      4.883888
  C      -9.198865      7.706203      4.085967
  O      -9.810886      7.326590      3.050059
  C      -7.992834      7.023846      4.522984
  C      -7.257450      7.434953      5.657490
  C      -6.136063      6.752571      6.087474
  O      -5.424549      7.163799      7.187324
  C      -5.690161      5.590477      5.390133
  C      -4.583320      4.779669      5.826223
  O      -4.290510      3.712108      5.171004
  C      -3.719850      5.028229      7.021004
  C      -6.414835      5.186517      4.245266
  C      -7.536780      5.873037      3.805120
  O      -8.204053      5.424574      2.725610
  C     -11.931111      4.957332      4.432688
  C     -11.079876      5.309346      5.633454
  O     -11.375264      6.307571      6.293359
  C      -9.899096      4.476740      6.016259
  C      -9.207771      4.896948      7.166316
  C      -8.080089      4.244650      7.645602
  O      -7.469689      4.710318      8.757191
  C      -7.566036      3.119142      6.928775
  C      -6.306275      2.522857      7.353089
  O      -5.736700      2.912633      8.406938
  C      -5.638134      1.432773      6.502425
  C      -8.258762      2.692917      5.779532
  C      -9.407926      3.332361      5.325104
  O      -9.980415      2.768193      4.216078
  H      -3.197976     -2.210716     -2.786557
  H      -4.793188     -2.086802     -3.618664
  H      -4.619271     -2.895437     -2.016257
  H      -5.261506      1.358649     -0.605230
  H      -4.492797      2.339015      2.715202
  H      -2.431920     -0.896344      4.695258
  H      -1.113752     -0.380960      3.613482
  H      -2.184853     -1.511704      2.005589
  H      -2.162241     -2.860162      0.269602
  H     -10.148138      8.465417      5.842090
  H      -8.994840      9.609439      5.108390
  H     -10.583008      9.305117      4.326948
  H      -7.585332      8.309806      6.222243
  H      -5.961918      7.819145      7.670652
  H      -3.231836      6.022098      6.940258
  H      -4.357874      5.090279      7.925835
  H      -6.103031      4.295060      3.704259
  H      -8.959354      6.099731      2.607951
  H     -11.340731      5.033625      3.500285
  H     -12.349971      3.944002      4.521502
  H     -12.754700      5.684192      4.352026
  H      -9.576555      5.776500      7.690711
  H      -6.679937      4.084362      8.879503
  H      -5.766991      1.688583      5.439865
  H      -6.200517      0.489612      6.672929
  H      -7.897593      1.847804      5.195387
  H     -10.571099      3.413300      3.780107
  N      -1.280391      3.595075      4.990252
  N      -0.481869      4.253867      4.566420
94
Coordinates from ORCA-job orca E -6714.786884792763
  N      -1.464596      1.001876      5.209065
  Mo     -2.789268      2.387839      5.898963
  N      -4.194996      1.274614      6.759734
  C      -3.906405      0.592116      8.017348
  C      -2.407967      0.373596      8.107635
  N      -1.697541      1.630615      7.705336
  C      -0.297536      1.351972      7.279847
  C      -0.348496      0.529594      6.002156
  C      -1.726868      2.629120      8.820955
  C      -1.773122      4.020955      8.212977
  N      -2.757272      3.954591      7.158772
  H       0.614137      0.609519      5.462729
  H      -0.472361     -0.546831      6.242143
  H       0.183001      2.322827      7.094996
  H       0.257072      0.837837      8.085484
  H      -2.052393      4.759471      8.983303
  H      -0.779059      4.323184      7.827189
  H      -2.652952      2.460904      9.384089
  H      -0.865952      2.463936      9.490347
  H      -4.418185     -0.390966      8.061051
  H      -4.277024      1.178296      8.878493
  H      -2.110166     -0.414247      7.406083
  H      -2.093204      0.074116      9.122635
  C      -4.476507     -2.082556     -2.560624
  C      -4.757128     -0.755041     -1.904527
  O      -5.486866      0.061560     -2.473323
  C      -4.211573     -0.436017     -0.548208
  C      -4.687849      0.736182      0.055639
  C      -4.317998      1.132872      1.336362
  O      -4.859660      2.272157      1.843551
  C      -3.368158      0.346859      2.068604
  C      -2.932977      0.738683      3.367402
  O      -3.488634      1.739763      3.967612
  C      -1.871838      0.065412      4.181731
  C      -2.869301     -0.824770      1.447550
  C      -3.280721     -1.222878      0.183184
  O      -2.781773     -2.374157     -0.388476
  C      -9.766045      8.826084      4.880095
  C      -9.168701      7.711244      4.067956
  O      -9.748852      7.349825      3.006805
  C      -7.964916      7.032075      4.520091
  C      -7.263566      7.423225      5.681724
  C      -6.145057      6.742391      6.125991
  O      -5.465720      7.134529      7.251551
  C      -5.668955      5.600671      5.416488
  C      -4.564302      4.790629      5.859880
  O      -4.254171      3.738274      5.189457
  C      -3.719461      5.023621      7.072297
  C      -6.360133      5.214709      4.245058
  C      -7.477875      5.901453      3.790102
  O      -8.113461      5.472428      2.684843
  C     -11.875542      4.931420      4.305299
  C     -11.071461      5.256253      5.545671
  O     -11.407954      6.225847      6.226240
  C      -9.886876      4.433611      5.940168
  C      -9.232067      4.836574      7.117837
  C      -8.102794      4.193904      7.608927
  O      -7.525808      4.645617      8.744053
  C      -7.552643      3.092316      6.880958
  C      -6.296236      2.501425      7.322437
  O      -5.752670      2.876155      8.395232
  C      -5.601910      1.432233      6.465875
  C      -8.209652      2.683355      5.705164
  C      -9.357678      3.315357      5.235608
  O      -9.892575      2.768731      4.099664
  H      -3.403287     -2.225765     -2.743063
  H      -5.040524     -2.129098     -3.500289
  H      -4.781698     -2.909839     -1.898298
  H      -5.402294      1.336470     -0.501963
  H      -4.504269      2.379775      2.768427
  H      -2.298055     -0.866551      4.628124
  H      -1.016898     -0.258777      3.556318
  H      -2.157038     -1.456885      1.988963
  H      -2.200001     -2.811805      0.260192
  H     -10.179526      8.412603      5.814824
  H      -9.020307      9.587272      5.147845
  H     -10.579629      9.288090      4.311892
  H      -7.615949      8.281651      6.255337
  H      -6.021379      7.773310      7.733947
  H      -3.243137      6.024604      7.023272
  H      -4.370654      5.054644      7.969094
  H      -6.021962      4.339210      3.693489
  H      -8.872034      6.144173      2.561946
  H     -11.251943      5.025491      3.396166
  H     -12.297375      3.917045      4.361301
  H     -12.698432      5.659322      4.208639
  H      -9.632835      5.694859      7.654411
  H      -6.728613      4.030205      8.873467
  H      -5.713659      1.706795      5.405562
  H      -6.158596      0.480574      6.608215
  H      -7.820610      1.857598      5.112100
  H     -10.486737      3.414149      3.669894
  N      -1.242877      3.644672      5.043933
  N      -0.447009      4.316811      4.639061
94
Coordinates from ORCA-job orca E -6714.787301167748
  N      -1.426899      1.025825      5.209236
  Mo     -2.756703      2.411601      5.897826
  N      -4.175284      1.299117      6.739063
  C      -3.902945      0.603853      7.991814
  C      -2.406322      0.375221      8.092731
  N      -1.685319      1.630968      7.707254
  C      -0.281301      1.348079      7.292891
  C      -0.321765      0.541849      6.006438
  C      -1.721909      2.618376      8.831530
  C      -1.757882      4.015205      8.236207
  N      -2.735692      3.962463      7.176093
  H       0.646138      0.620814      5.480360
  H      -0.455288     -0.534149      6.234406
  H       0.206982      2.316464      7.126457
  H       0.259236      0.819638      8.095860
  H      -2.037828      4.747568      9.010996
  H      -0.760830      4.315716      7.857952
  H      -2.654765      2.447698      9.382192
  H      -0.869011      2.443118      9.507279
  H      -4.421260     -0.375479      8.020076
  H      -4.278111      1.183685      8.854996
  H      -2.107836     -0.407350      7.386273
  H      -2.101736      0.065480      9.107060
  C      -4.611034     -2.124687     -2.478281
  C      -4.869062     -0.784678     -1.833929
  O      -5.612153      0.026387     -2.392486
  C      -4.282426     -0.451619     -0.496389
  C      -4.747505      0.722069      0.107766
  C      -4.341206      1.137650      1.370712
  O      -4.876636      2.275675      1.878208
  C      -3.365437      0.371496      2.080146
  C      -2.892426      0.784892      3.359931
  O      -3.425743      1.793462      3.965155
  C      -1.807505      0.120394      4.149304
  C      -2.875580     -0.810263      1.461372
  C      -3.323331     -1.229405      0.217046
  O      -2.833166     -2.379600     -0.354433
  C      -9.780849      8.800567      4.956338
  C      -9.162402      7.714146      4.120093
  O      -9.736098      7.363385      3.050546
  C      -7.949164      7.046570      4.560791
  C      -7.257395      7.425510      5.733957
  C      -6.133888      6.749000      6.172546
  O      -5.464776      7.128570      7.310165
  C      -5.643720      5.623473      5.444832
  C      -4.538893      4.811302      5.882850
  O      -4.218278      3.772771      5.197588
  C      -3.704726      5.026059      7.105442
  C      -6.324374      5.251572      4.260831
  C      -7.445692      5.934502      3.811331
  O      -8.070681      5.516995      2.693844
  C     -11.840559      4.906551      4.174563
  C     -11.079891      5.211719      5.448525
  O     -11.449689      6.164043      6.138577
  C      -9.891002      4.400396      5.855683
  C      -9.263062      4.800534      7.050752
  C      -8.129903      4.171923      7.552870
  O      -7.575738      4.624837      8.700730
  C      -7.551260      3.083456      6.823924
  C      -6.294100      2.506201      7.279382
  O      -5.769448      2.878152      8.363142
  C      -5.577112      1.453546      6.421900
  C      -8.183600      2.674391      5.633106
  C      -9.332824      3.294809      5.149031
  O      -9.840058      2.750608      3.998107
  H      -3.543971     -2.269248     -2.699913
  H      -5.206012     -2.190927     -3.395798
  H      -4.891141     -2.936451     -1.792169
  H      -5.485468      1.321562     -0.438040
  H      -4.495486      2.406656      2.786439
  H      -2.203984     -0.839368      4.559491
  H      -0.945233     -0.163329      3.510630
  H      -2.140744     -1.420460      1.985641
  H      -2.229346     -2.802811      0.280774
  H     -10.194479      8.356789      5.878374
  H      -9.048980      9.567396      5.248116
  H     -10.598384      9.264174      4.393570
  H      -7.622032      8.270358      6.321522
  H      -6.024645      7.761318      7.798125
  H      -3.235820      6.030578      7.084162
  H      -4.364237      5.029583      7.996419
  H      -5.974721      4.387962      3.696099
  H      -8.835722      6.181757      2.577949
  H     -11.191883      5.015715      3.287606
  H     -12.262003      3.892838      4.202573
  H     -12.662362      5.629751      4.063428
  H      -9.690523      5.646071      7.591233
  H      -6.774640      4.017234      8.841567
  H      -5.671815      1.742714      5.364216
  H      -6.130152      0.497236      6.539577
  H      -7.773760      1.857138      5.039372
  H     -10.450512      3.385364      3.572796
  N      -1.205049      3.679731      5.071858
  N      -0.404713      4.355115      4.679911
94
Coordinates from ORCA-job orca E -6714.787741428921
  N      -1.428060      1.002260      5.220620
  Mo     -2.748218      2.409655      5.897649
  N      -4.174365      1.314004      6.746742
  C      -3.905478      0.613719      7.995794
  C      -2.410788      0.376118      8.098777
  N      -1.683613      1.627138      7.711207
  C      -0.279817      1.334904      7.301483
  C      -0.321073      0.522697      6.014455
  C      -1.716241      2.618266      8.832710
  C      -1.744588      4.013838      8.231809
  N      -2.724781      3.962291      7.174500
  H       0.648554      0.597318      5.483679
  H      -0.457486     -0.555073      6.250859
  H       0.215249      2.302129      7.137880
  H       0.253272      0.800587      8.107782
  H      -2.018624      4.751137      9.004532
  H      -0.746888      4.306840      7.849215
  H      -2.650698      2.456111      9.382358
  H      -0.865810      2.440264      9.509548
  H      -4.428674     -0.361635      8.019979
  H      -4.277254      1.192794      8.859759
  H      -2.116212     -0.409629      7.394825
  H      -2.110596      0.068004      9.113765
  C      -4.614137     -2.110881     -2.478875
  C      -4.907672     -0.788886     -1.810659
  O      -5.677702      0.010461     -2.349925
  C      -4.311335     -0.450920     -0.477524
  C      -4.795216      0.715746      0.137584
  C      -4.380486      1.135392      1.395362
  O      -4.935364      2.256618      1.910538
  C      -3.380136      0.374322      2.089605
  C      -2.896705      0.781204      3.369983
  O      -3.424115      1.794737      3.973650
  C      -1.791027      0.128505      4.137723
  C      -2.873552     -0.788659      1.457966
  C      -3.327895     -1.208128      0.217195
  O      -2.821103     -2.343031     -0.363243
  C      -9.779323      8.780534      4.938093
  C      -9.158625      7.694803      4.104004
  O      -9.728211      7.349037      3.031759
  C      -7.942620      7.033686      4.545665
  C      -7.258217      7.414068      5.722795
  C      -6.131348      6.745150      6.166485
  O      -5.469738      7.127960      7.307597
  C      -5.631095      5.624163      5.440026
  C      -4.526721      4.815918      5.882121
  O      -4.203069      3.777273      5.198650
  C      -3.692880      5.030683      7.105683
  C      -6.304301      5.250542      4.251740
  C      -7.426927      5.927630      3.796750
  O      -8.039895      5.513258      2.672880
  C     -11.820458      4.909915      4.160013
  C     -11.088146      5.202648      5.454819
  O     -11.477747      6.140626      6.157441
  C      -9.899520      4.395060      5.862073
  C      -9.288283      4.778141      7.070883
  C      -8.149740      4.158127      7.567123
  O      -7.603150      4.601599      8.721916
  C      -7.555498      3.088152      6.826828
  C      -6.299533      2.514841      7.286110
  O      -5.783927      2.880481      8.375725
  C      -5.575694      1.468814      6.426078
  C      -8.175204      2.690605      5.626296
  C      -9.324784      3.307823      5.142008
  O      -9.813535      2.785993      3.974991
  H      -3.543369     -2.214789     -2.704157
  H      -5.207585     -2.181403     -3.400442
  H      -4.868686     -2.939980     -1.806744
  H      -5.552497      1.295874     -0.392038
  H      -4.548880      2.396500      2.813321
  H      -2.162894     -0.850115      4.520436
  H      -0.928775     -0.123371      3.483914
  H      -2.115002     -1.384276      1.970442
  H      -2.199100     -2.750235      0.259163
  H     -10.196590      8.341597      5.856948
  H      -9.048846      9.545713      5.228961
  H     -10.593968      9.243977      4.373374
  H      -7.631887      8.255651      6.309110
  H      -6.021419      7.787532      7.779609
  H      -3.222174      6.035118      7.084994
  H      -4.353362      5.033619      7.998438
  H      -5.945528      4.390216      3.688549
  H      -8.813258      6.169498      2.555025
  H     -11.156790      5.023922      3.285059
  H     -12.249683      3.895814      4.170921
  H     -12.636243      5.631789      4.045601
  H      -9.733867      5.605146      7.623807
  H      -6.794102      4.008368      8.856367
  H      -5.668064      1.761892      5.370411
  H      -6.126922      0.511703      6.537047
  H      -7.754415      1.886633      5.023490
  H     -10.453449      3.402230      3.578281
  N      -1.193483      3.674296      5.067725
  N      -0.378874      4.336900      4.672609
94
Coordinates from ORCA-job orca E -6714.788076481726
  N      -1.422612      1.008317      5.219163
  Mo     -2.744151      2.420492      5.888229
  N      -4.174285      1.324017      6.725115
  C      -3.907488      0.609209      7.967016
  C      -2.412894      0.370266      8.073460
  N      -1.685822      1.625430      7.703231
  C      -0.277717      1.341222      7.302752
  C      -0.305516      0.544994      6.006553
  C      -1.728466      2.609059      8.831131
  C      -1.754715      4.007208      8.238603
  N      -2.731862      3.960704      7.176377
  H       0.658838      0.647171      5.480401
  H      -0.418146     -0.534433      6.230402
  H       0.214951      2.313112      7.157574
  H       0.250756      0.797787      8.107995
  H      -2.032163      4.740152      9.014469
  H      -0.754256      4.301460      7.862351
  H      -2.668333      2.440702      9.370851
  H      -0.882127      2.428357      9.514806
  H      -4.432551     -0.365677      7.977544
  H      -4.280643      1.178687      8.836174
  H      -2.112565     -0.406677      7.362438
  H      -2.114822      0.053257      9.086592
  C      -4.616070     -2.171101     -2.455909
  C      -4.903480     -0.841376     -1.806867
  O      -5.671612     -0.046496     -2.353709
  C      -4.303084     -0.490552     -0.477223
  C      -4.789545      0.684005      0.127028
  C      -4.364636      1.116439      1.377892
  O      -4.921836      2.236826      1.884940
  C      -3.355347      0.370611      2.070142
  C      -2.869961      0.799367      3.342296
  O      -3.395476      1.817610      3.931017
  C      -1.764249      0.151937      4.114269
  C      -2.847881     -0.800664      1.450582
  C      -3.311248     -1.240974      0.220638
  O      -2.807590     -2.377210     -0.348886
  C      -9.779313      8.815268      4.922058
  C      -9.153110      7.727799      4.088169
  O      -9.707722      7.399022      3.001784
  C      -7.949075      7.046674      4.542062
  C      -7.287775      7.397332      5.740170
  C      -6.165960      6.718622      6.187591
  O      -5.525501      7.071668      7.348231
  C      -5.647248      5.616461      5.445130
  C      -4.543083      4.808949      5.887638
  O      -4.199782      3.786815      5.189638
  C      -3.719730      5.011243      7.121761
  C      -6.301257      5.266116      4.238561
  C      -7.419135      5.953559      3.780260
  O      -8.013864      5.567221      2.637881
  C     -11.826580      4.945986      4.200394
  C     -11.096878      5.210535      5.501311
  O     -11.503945      6.115337      6.236393
  C      -9.902595      4.407024      5.887171
  C      -9.297825      4.769752      7.105447
  C      -8.155519      4.148689      7.587710
  O      -7.614124      4.572759      8.752375
  C      -7.553138      3.095548      6.827004
  C      -6.300156      2.514516      7.280825
  O      -5.790332      2.856222      8.380060
  C      -5.575690      1.481034      6.406978
  C      -8.165042      2.720560      5.616040
  C      -9.315718      3.340898      5.142395
  O      -9.794172      2.839287      3.961707
  H      -3.548058     -2.279309     -2.686250
  H      -5.210248     -2.250683     -3.374885
  H      -4.870252     -2.988725     -1.768097
  H      -5.552063      1.253404     -0.403487
  H      -4.522245      2.384828      2.782989
  H      -2.127332     -0.841633      4.477793
  H      -0.893298     -0.079598      3.465676
  H      -2.081671     -1.385252      1.964113
  H      -2.178404     -2.778005      0.276564
  H     -10.228856      8.375517      5.826774
  H      -9.046627      9.565149      5.239866
  H     -10.570650      9.299811      4.341825
  H      -7.674527      8.224873      6.339123
  H      -6.084381      7.719294      7.820742
  H      -3.264627      6.019784      7.126213
  H      -4.384295      4.984395      8.007143
  H      -5.930046      4.418547      3.663789
  H      -8.789061      6.227840      2.525840
  H     -11.162173      5.089513      3.333030
  H     -12.251155      3.928644      4.179703
  H     -12.647085      5.662384      4.106879
  H      -9.752478      5.580956      7.677072
  H      -6.801529      3.980502      8.876820
  H      -5.670431      1.785539      5.355166
  H      -6.125031      0.520466      6.506758
  H      -7.737978      1.931803      4.997680
  H     -10.452218      3.452814      3.586745
  N      -1.190478      3.692334      5.068633
  N      -0.386472      4.364246      4.675680
94
Coordinates from ORCA-job orca E -6714.788292533552
  N      -1.451391      0.959111      5.243719
  Mo     -2.759861      2.390171      5.894684
  N      -4.190428      1.319262      6.759277
  C      -3.917928      0.630511      8.013810
  C      -2.426401      0.377052      8.110054
  N      -1.691840      1.618112      7.712344
  C      -0.291887      1.312281      7.311075
  C      -0.325065      0.508922      6.024330
  C      -1.717245      2.622013      8.821244
  C      -1.741901      4.009033      8.202929
  N      -2.730092      3.952648      7.152110
  H       0.636160      0.615929      5.491810
  H      -0.425298     -0.569325      6.255181
  H       0.212547      2.271413      7.162325
  H       0.226190      0.768661      8.115666
  H      -2.006285      4.757326      8.968105
  H      -0.743475      4.289542      7.811016
  H      -2.650987      2.471602      9.375688
  H      -0.865548      2.448493      9.498288
  H      -4.451840     -0.338003      8.052363
  H      -4.276517      1.223132      8.873509
  H      -2.139219     -0.414787      7.409659
  H      -2.123639      0.074551      9.125552
  C      -4.577942     -2.103226     -2.505618
  C      -4.880861     -0.787667     -1.825812
  O      -5.652787      0.012325     -2.356491
  C      -4.286269     -0.454198     -0.488735
  C      -4.777946      0.703029      0.131530
  C      -4.356422      1.120617      1.388673
  O      -4.913147      2.239084      1.907795
  C      -3.352682      0.366858      2.075409
  C      -2.878799      0.775088      3.358977
  O      -3.395028      1.797818      3.952650
  C      -1.781562      0.115602      4.123532
  C      -2.839370     -0.791401      1.441231
  C      -3.294241     -1.213870      0.201993
  O      -2.783824     -2.342906     -0.380277
  C      -9.783960      8.779103      4.887930
  C      -9.166825      7.679722      4.063433
  O      -9.741000      7.325377      2.991827
  C      -7.956555      7.012897      4.512312
  C      -7.288292      7.375184      5.704661
  C      -6.160922      6.708476      6.148575
  O      -5.523003      7.065072      7.309009
  C      -5.642203      5.603181      5.411010
  C      -4.541195      4.794498      5.859692
  O      -4.208561      3.750773      5.179441
  C      -3.711280      5.010708      7.085876
  C      -6.302266      5.246977      4.209314
  C      -7.424463      5.923888      3.752668
  O      -8.025568      5.524084      2.616702
  C     -11.825469      4.960566      4.229622
  C     -11.097178      5.227593      5.531186
  O     -11.506096      6.130429      6.267289
  C      -9.903012      4.428389      5.918608
  C      -9.289313      4.803987      7.128392
  C      -8.147744      4.183958      7.611326
  O      -7.602766      4.615345      8.770378
  C      -7.553618      3.121017      6.858897
  C      -6.302365      2.535714      7.313475
  O      -5.780575      2.890526      8.402703
  C      -5.593812      1.479265      6.453419
  C      -8.174799      2.734661      5.656290
  C      -9.324368      3.353997      5.181946
  O      -9.812173      2.839258      4.011337
  H      -3.506855     -2.193104     -2.730951
  H      -5.167681     -2.163480     -3.430707
  H      -4.826390     -2.942900     -1.843747
  H      -5.536669      1.275071     -0.393561
  H      -4.506438      2.376762      2.806071
  H      -2.138031     -0.892222      4.466475
  H      -0.907331     -0.089715      3.472277
  H      -2.071170     -1.380498      1.948750
  H      -2.153559     -2.745401      0.239705
  H     -10.204245      8.353543      5.816937
  H      -9.049025      9.552836      5.170899
  H     -10.597970      9.239059      4.309912
  H      -7.678560      8.194658      6.304756
  H      -6.081131      7.709722      7.773812
  H      -3.247165      6.017034      7.069931
  H      -4.372894      5.004416      7.976778
  H      -5.936629      4.398531      3.639038
  H      -8.812214      6.164524      2.512907
  H     -11.158904      5.100046      3.362402
  H     -12.253430      3.944941      4.210123
  H     -12.644286      5.677601      4.134058
  H      -9.735229      5.624005      7.691531
  H      -6.793685      4.019898      8.900752
  H      -5.696582      1.760953      5.397156
  H      -6.148499      0.524485      6.579851
  H      -7.756419      1.936208      5.044522
  H     -10.483836      3.435885      3.635177
  N      -1.199456      3.639584      5.042267
  N      -0.400049      4.305673      4.632046
94
Coordinates from ORCA-job orca E -6714.788628905694
  N      -1.440462      0.983837      5.233880
  Mo     -2.745253      2.409990      5.895362
  N      -4.176422      1.334355      6.749697
  C      -3.904803      0.642798      8.004289
  C      -2.414273      0.381415      8.093957
  N      -1.673467      1.622655      7.704463
  C      -0.276132      1.313913      7.303152
  C      -0.308547      0.529128      6.003321
  C      -1.688536      2.619313      8.819262
  C      -1.713177      4.009745      8.206490
  N      -2.709860      3.959323      7.164900
  H       0.652787      0.655209      5.468721
  H      -0.399532     -0.555714      6.214480
  H       0.238598      2.271212      7.171624
  H       0.232433      0.754041      8.102359
  H      -1.967880      4.755389      8.976767
  H      -0.717994      4.288468      7.806411
  H      -2.616902      2.467258      9.382384
  H      -0.831660      2.441826      9.488350
  H      -4.444686     -0.323261      8.043517
  H      -4.257661      1.236362      8.866351
  H      -2.132356     -0.405234      7.384855
  H      -2.108846      0.068133      9.105994
  C      -4.640490     -2.153253     -2.441978
  C      -4.940752     -0.831879     -1.782241
  O      -5.714727     -0.038403     -2.319014
  C      -4.337190     -0.477722     -0.455187
  C      -4.840416      0.670950      0.168991
  C      -4.406431      1.113233      1.415738
  O      -4.977354      2.214335      1.943600
  C      -3.376717      0.379080      2.087461
  C      -2.888439      0.794968      3.366576
  O      -3.404261      1.812699      3.961293
  C      -1.773978      0.147078      4.115512
  C      -2.852444     -0.772148      1.447192
  C      -3.322516     -1.206699      0.216269
  O      -2.803089     -2.332127     -0.375057
  C      -9.796715      8.761040      4.939371
  C      -9.148456      7.699369      4.095433
  O      -9.696246      7.371301      3.000981
  C      -7.943090      7.031401      4.551341
  C      -7.294418      7.374328      5.761840
  C      -6.170239      6.702874      6.207832
  O      -5.549619      7.045560      7.384166
  C      -5.635332      5.609828      5.454760
  C      -4.535626      4.799505      5.895710
  O      -4.193987      3.773291      5.194056
  C      -3.709614      4.998177      7.128285
  C      -6.276279      5.273844      4.235978
  C      -7.394036      5.957814      3.777118
  O      -7.978654      5.578493      2.624027
  C     -11.791808      4.956321      4.126265
  C     -11.103241      5.197954      5.454370
  O     -11.553784      6.068438      6.206639
  C      -9.902162      4.411809      5.852325
  C      -9.312253      4.781471      7.077772
  C      -8.171136      4.168212      7.574401
  O      -7.649761      4.594903      8.747787
  C      -7.552211      3.119165      6.820687
  C      -6.303618      2.539591      7.291949
  O      -5.801114      2.891459      8.393419
  C      -5.578076      1.488421      6.435339
  C      -8.149436      2.738587      5.601784
  C      -9.296921      3.352824      5.112662
  O      -9.760239      2.843724      3.927330
  H      -3.574125     -2.233361     -2.690774
  H      -5.248906     -2.231486     -3.350279
  H      -4.862063     -2.987633     -1.759481
  H      -5.619956      1.237373     -0.349810
  H      -4.559065      2.377263      2.831686
  H      -2.112562     -0.864383      4.455702
  H      -0.905990     -0.037019      3.450315
  H      -2.061127     -1.344851      1.941979
  H      -2.147432     -2.725568      0.232365
  H     -10.253216      8.299108      5.826578
  H      -9.073877      9.515874      5.284121
  H     -10.587451      9.245799      4.354047
  H      -7.697544      8.183238      6.373829
  H      -6.117164      7.682921      7.851726
  H      -3.262082      6.010371      7.142104
  H      -4.369726      4.953466      8.015595
  H      -5.898802      4.435058      3.653586
  H      -8.763645      6.229688      2.522424
  H     -11.106454      5.137332      3.281793
  H     -12.193178      3.934970      4.064611
  H     -12.623533      5.660955      4.028289
  H      -9.774975      5.593123      7.640894
  H      -6.834883      4.009528      8.884688
  H      -5.673590      1.773371      5.377889
  H      -6.126546      0.528265      6.554101
  H      -7.712427      1.949758      4.988374
  H     -10.402192      3.452828      3.528206
  N      -1.188362      3.660426      5.043423
  N      -0.394161      4.331175      4.624731
94
Coordinates from ORCA-job orca E -6714.792691047386
  N      -1.420152      0.998816      5.226105
  Mo     -2.722606      2.435732      5.876861
  N      -4.168806      1.362199      6.708534
  C      -3.913124      0.659171      7.961838
  C      -2.424390      0.388950      8.067443
  N      -1.671998      1.630585      7.697268
  C      -0.270032      1.320332      7.309211
  C      -0.294763      0.534452      6.002032
  C      -1.693146      2.621216      8.819844
  C      -1.700732      4.014038      8.210437
  N      -2.691073      3.974338      7.160864
  H       0.673210      0.660393      5.470504
  H      -0.389413     -0.556143      6.208862
  H       0.249666      2.283551      7.182387
  H       0.232966      0.756664      8.119583
  H      -1.953431      4.761292      8.981484
  H      -0.699851      4.282676      7.816911
  H      -2.629465      2.472074      9.372575
  H      -0.843481      2.433969      9.497897
  H      -4.460210     -0.303130      7.987384
  H      -4.272545      1.248337      8.824124
  H      -2.136634     -0.392904      7.354140
  H      -2.131014      0.065368      9.081578
  C      -4.681182     -2.235868     -2.375958
  C      -4.980641     -0.904871     -1.741440
  O      -5.763569     -0.126452     -2.283688
  C      -4.359501     -0.530691     -0.426098
  C      -4.876966      0.610029      0.192079
  C      -4.425265      1.074482      1.424275
  O      -5.014807      2.173610      1.945409
  C      -3.365753      0.375966      2.082269
  C      -2.860540      0.827116      3.343294
  O      -3.368982      1.843368      3.937527
  C      -1.735084      0.184823      4.086633
  C      -2.826767     -0.772549      1.448732
  C      -3.312016     -1.237166      0.236729
  O      -2.779547     -2.358693     -0.349008
  C      -9.805027      8.752144      5.018106
  C      -9.145883      7.711465      4.153179
  O      -9.671958      7.428668      3.036104
  C      -7.940073      7.041977      4.597711
  C      -7.307577      7.350975      5.827545
  C      -6.180727      6.679921      6.260561
  O      -5.575539      6.992792      7.455073
  C      -5.624883      5.622393      5.475006
  C      -4.522948      4.815171      5.902558
  O      -4.163970      3.811016      5.176738
  C      -3.710296      4.994176      7.148008
  C      -6.250025      5.318349      4.237961
  C      -7.369765      6.002351      3.791244
  O      -7.932678      5.662122      2.614734
  C     -11.793817      4.978034      4.085262
  C     -11.122388      5.195856      5.426915
  O     -11.594477      6.038976      6.198631
  C      -9.915686      4.413511      5.816272
  C      -9.340478      4.755596      7.055071
  C      -8.197010      4.142380      7.546426
  O      -7.686747      4.545669      8.732349
  C      -7.559394      3.122289      6.773696
  C      -6.310969      2.546221      7.245974
  O      -5.824606      2.878189      8.361539
  C      -5.567718      1.519189      6.377913
  C      -8.141967      2.767127      5.541091
  C      -9.292655      3.380418      5.057530
  O      -9.738325      2.903226      3.855126
  H      -3.623828     -2.308521     -2.664640
  H      -5.310908     -2.345969     -3.262627
  H      -4.866053     -3.052224     -1.658463
  H      -5.676719      1.142530     -0.316268
  H      -4.585576      2.368997      2.817253
  H      -2.055192     -0.839257      4.395643
  H      -0.861358      0.033903      3.421161
  H      -2.011821     -1.309302      1.930375
  H      -2.102155     -2.721342      0.247086
  H     -10.290308      8.264386      5.881718
  H      -9.086284      9.487965      5.406312
  H     -10.574341      9.264593      4.432346
  H      -7.725841      8.133857      6.465346
  H      -6.153773      7.616178      7.933706
  H      -3.281732      6.013533      7.197093
  H      -4.375471      4.908018      8.028289
  H      -5.856991      4.505499      3.629699
  H      -8.721809      6.313549      2.526040
  H     -11.092298      5.171974      3.253055
  H     -12.201382      3.955224      3.998060
  H     -12.622469      5.688768      3.990584
  H      -9.815631      5.547933      7.632390
  H      -6.865517      3.967705      8.858793
  H      -5.651446      1.823989      5.325691
  H      -6.112460      0.555449      6.470679
  H      -7.690511      2.001749      4.912428
  H     -10.388249      3.518883      3.472340
  N      -1.152351      3.682711      5.041541
  N      -0.354842      4.351508      4.623510
94
Coordinates from ORCA-job orca E -6714.793180271116
  N      -1.421522      0.987307      5.237992
  Mo     -2.724108      2.435393      5.868063
  N      -4.166692      1.364698      6.705987
  C      -3.907956      0.658299      7.957303
  C      -2.417508      0.395052      8.067590
  N      -1.670570      1.639650      7.697343
  C      -0.265297      1.336921      7.312536
  C      -0.284352      0.545123      6.008397
  C      -1.699375      2.632818      8.818465
  C      -1.705970      4.022338      8.203402
  N      -2.692764      3.979186      7.148584
  H       0.674427      0.687484      5.472257
  H      -0.356336     -0.543976      6.217590
  H       0.249069      2.304522      7.181215
  H       0.242877      0.779381      8.126455
  H      -1.961697      4.774077      8.969881
  H      -0.703470      4.288113      7.812297
  H      -2.639170      2.485835      9.366101
  H      -0.852625      2.448216      9.501997
  H      -4.450163     -0.306387      7.978008
  H      -4.272681      1.242290      8.819794
  H      -2.124463     -0.386197      7.356578
  H      -2.126125      0.074727      9.083515
  C      -4.703928     -2.272565     -2.358286
  C      -5.007394     -0.942141     -1.716250
  O      -5.798734     -0.166856     -2.254113
  C      -4.372540     -0.557456     -0.410718
  C      -4.886393      0.595968      0.205281
  C      -4.416154      1.060891      1.429132
  O      -5.000686      2.169894      1.949866
  C      -3.347937      0.369546      2.078672
  C      -2.829205      0.825128      3.329224
  O      -3.328687      1.856235      3.925487
  C      -1.702439      0.188323      4.076497
  C      -2.819464     -0.776641      1.444851
  C      -3.318812     -1.251299      0.242702
  O      -2.795446     -2.377828     -0.338745
  C      -9.818131      8.756376      5.060020
  C      -9.151572      7.734802      4.178275
  O      -9.672233      7.476047      3.055551
  C      -7.947334      7.057383      4.614110
  C      -7.322889      7.340384      5.852991
  C      -6.196028      6.664467      6.277582
  O      -5.598222      6.954415      7.479839
  C      -5.633360      5.624206      5.476878
  C      -4.532408      4.812918      5.901171
  O      -4.165202      3.812720      5.171502
  C      -3.719624      4.992773      7.145213
  C      -6.251594      5.343702      4.231617
  C      -7.368067      6.036472      3.790254
  O      -7.915812      5.723993      2.599838
  C     -11.769849      5.016259      4.055838
  C     -11.114328      5.209851      5.407280
  O     -11.591724      6.045721      6.183031
  C      -9.912319      4.414259      5.798589
  C      -9.352608      4.735017      7.047580
  C      -8.213450      4.113419      7.541723
  O      -7.716897      4.500988      8.736647
  C      -7.565176      3.104291      6.761957
  C      -6.319993      2.524890      7.239485
  O      -5.846080      2.843698      8.362165
  C      -5.565598      1.509937      6.370267
  C      -8.135652      2.764632      5.521576
  C      -9.281889      3.386285      5.034651
  O      -9.708933      2.931928      3.820463
  H      -3.641044     -2.336674     -2.639516
  H      -5.335321     -2.380200     -3.247244
  H      -4.887371     -3.096329     -1.657177
  H      -5.693733      1.129003     -0.298027
  H      -4.551270      2.364719      2.813151
  H      -2.003518     -0.847175      4.359861
  H      -0.813943      0.068778      3.419313
  H      -1.995916     -1.319146      1.924095
  H      -2.112173     -2.736088      0.252726
  H     -10.299218      8.250730      5.915288
  H      -9.106373      9.487087      5.458043
  H     -10.589485      9.276022      4.485272
  H      -7.748084      8.107351      6.505475
  H      -6.171733      7.585404      7.957729
  H      -3.299404      6.015621      7.196644
  H      -4.379963      4.896706      8.028989
  H      -5.855232      4.543518      3.609532
  H      -8.708082      6.367668      2.518284
  H     -11.056858      5.218436      3.239330
  H     -12.186210      3.998576      3.949723
  H     -12.593145      5.730394      3.961520
  H      -9.835251      5.520777      7.630428
  H      -6.896376      3.921045      8.863477
  H      -5.650467      1.816230      5.319256
  H      -6.100688      0.542373      6.461718
  H      -7.678577      2.006726      4.888209
  H     -10.386859      3.534796      3.460703
  N      -1.152285      3.681078      5.016295
  N      -0.356702      4.342236      4.591941
94
Coordinates from ORCA-job orca E -6714.793576258337
  N      -1.442881      0.977474      5.254292
  Mo     -2.738380      2.420768      5.891851
  N      -4.163242      1.349270      6.752127
  C      -3.887028      0.652661      8.003554
  C      -2.395990      0.393860      8.093701
  N      -1.658933      1.638300      7.708645
  C      -0.260398      1.335297      7.307630
  C      -0.291411      0.545093      6.008506
  C      -1.677919      2.634813      8.825040
  C      -1.699795      4.022404      8.207216
  N      -2.695289      3.973650      7.161800
  H       0.657453      0.697033      5.459596
  H      -0.350693     -0.542793      6.216763
  H       0.252234      2.296818      7.170539
  H       0.255051      0.779951      8.110029
  H      -1.953139      4.774252      8.973508
  H      -0.702482      4.293346      7.806524
  H      -2.607230      2.486984      9.388259
  H      -0.821173      2.457355      9.495400
  H      -4.424882     -0.314258      8.039556
  H      -4.241778      1.242061      8.866424
  H      -2.111811     -0.389553      7.382895
  H      -2.093039      0.078386      9.105435
  C      -4.733502     -2.195317     -2.376682
  C      -5.055783     -0.880707     -1.704330
  O      -5.867196     -0.107978     -2.220099
  C      -4.414166     -0.514689     -0.400581
  C      -4.930523      0.626309      0.241701
  C      -4.452918      1.083960      1.463616
  O      -5.037534      2.172540      2.013234
  C      -3.372136      0.385486      2.095427
  C      -2.852921      0.816291      3.348341
  O      -3.362166      1.846120      3.955044
  C      -1.726058      0.180203      4.090010
  C      -2.839086     -0.765099      1.440524
  C      -3.347796     -1.216883      0.233143
  O      -2.823993     -2.329502     -0.372676
  C      -9.820270      8.740303      4.997391
  C      -9.132656      7.726707      4.126076
  O      -9.651715      7.439114      3.009653
  C      -7.930423      7.055295      4.579575
  C      -7.311860      7.353618      5.816619
  C      -6.186922      6.682175      6.255850
  O      -5.592782      6.980146      7.455389
  C      -5.623648      5.627613      5.475363
  C      -4.531073      4.811164      5.917495
  O      -4.173652      3.794085      5.204106
  C      -3.712017      5.001554      7.153673
  C      -6.233919      5.332418      4.231808
  C      -7.346306      6.023237      3.773805
  O      -7.888203      5.689286      2.587264
  C     -11.726924      4.997479      4.017232
  C     -11.095115      5.181820      5.379114
  O     -11.583743      6.013116      6.150164
  C      -9.896488      4.390105      5.786109
  C      -9.355685      4.713958      7.042026
  C      -8.220192      4.100597      7.551310
  O      -7.747719      4.486762      8.755334
  C      -7.558637      3.094839      6.778626
  C      -6.322303      2.507421      7.275695
  O      -5.861946      2.828414      8.401629
  C      -5.564870      1.478159      6.423833
  C      -8.110794      2.754883      5.530397
  C      -9.252774      3.369590      5.028370
  O      -9.665317      2.905682      3.810596
  H      -3.673535     -2.233280     -2.654843
  H      -5.366653     -2.289375     -3.264832
  H      -4.904870     -3.047083     -1.701954
  H      -5.746146      1.159197     -0.242628
  H      -4.571427      2.351885      2.875623
  H      -2.018773     -0.855108      4.375988
  H      -0.838353      0.072488      3.430928
  H      -2.010049     -1.303298      1.897530
  H      -2.129121     -2.697277      0.205860
  H     -10.273377      8.233300      5.862968
  H      -9.123283      9.500664      5.376218
  H     -10.615870      9.226526      4.420566
  H      -7.742152      8.125871      6.456518
  H      -6.155316      7.625433      7.917975
  H      -3.280257      6.022481      7.182814
  H      -4.368805      4.928594      8.046527
  H      -5.835075      4.520538      3.623968
  H      -8.687557      6.316451      2.496497
  H     -10.998773      5.202608      3.214411
  H     -12.138470      3.980510      3.904282
  H     -12.550431      5.716347      3.908202
  H      -9.849837      5.493214      7.619461
  H      -6.922242      3.917887      8.892914
  H      -5.658127      1.759934      5.365532
  H      -6.091992      0.507766      6.544493
  H      -7.644757      1.997809      4.902728
  H     -10.356903      3.489259      3.444905
  N      -1.175973      3.665014      5.000622
  N      -0.381931      4.315769      4.562342
94
Coordinates from ORCA-job orca E -6714.793922001131
  N      -1.439565      0.994837      5.247605
  Mo     -2.733963      2.431801      5.892300
  N      -4.156022      1.355656      6.750969
  C      -3.880234      0.665461      8.006351
  C      -2.389446      0.401022      8.090071
  N      -1.648882      1.643327      7.704559
  C      -0.252929      1.336279      7.301414
  C      -0.288189      0.554541      5.998596
  C      -1.659556      2.635649      8.822695
  C      -1.679618      4.023856      8.207632
  N      -2.679620      3.979531      7.166990
  H       0.661993      0.709309      5.447727
  H      -0.349827     -0.536131      6.197983
  H       0.264024      2.294367      7.168780
  H       0.258919      0.776494      8.101048
  H      -1.926508      4.774253      8.975887
  H      -0.683741      4.292837      7.802751
  H      -2.585805      2.486980      9.391008
  H      -0.799728      2.454599      9.487540
  H      -4.422981     -0.299104      8.049365
  H      -4.229806      1.260987      8.868649
  H      -2.109960     -0.382401      7.376262
  H      -2.082845      0.082999      9.100701
  C      -4.778560     -2.215915     -2.345923
  C      -5.086900     -0.894240     -1.682315
  O      -5.888889     -0.117472     -2.207301
  C      -4.441648     -0.520621     -0.383704
  C      -4.957760      0.615735      0.259669
  C      -4.475909      1.079637      1.477198
  O      -5.061435      2.170395      2.030237
  C      -3.389310      0.388581      2.107421
  C      -2.864268      0.825616      3.354744
  O      -3.366944      1.855320      3.964543
  C      -1.732111      0.188955      4.090996
  C      -2.857850     -0.750436      1.449625
  C      -3.368658     -1.211632      0.247276
  O      -2.839126     -2.326123     -0.355955
  C      -9.827235      8.741593      5.033895
  C      -9.130233      7.737012      4.156088
  O      -9.638686      7.462149      3.029993
  C      -7.925530      7.067748      4.609223
  C      -7.313650      7.356043      5.852577
  C      -6.188512      6.682263      6.291619
  O      -5.602389      6.971225      7.499666
  C      -5.618251      5.634597      5.502692
  C      -4.525228      4.815116      5.941194
  O      -4.164488      3.808476      5.217921
  C      -3.706506      4.992560      7.178687
  C      -6.220745      5.353430      4.252341
  C      -7.332748      6.048689      3.794858
  O      -7.866436      5.728694      2.601022
  C     -11.710384      4.959316      3.954033
  C     -11.090661      5.156544      5.321603
  O     -11.595569      5.974142      6.094258
  C      -9.886712      4.378962      5.736043
  C      -9.357672      4.708472      6.997385
  C      -8.225265      4.098058      7.518230
  O      -7.767736      4.485851      8.729970
  C      -7.554197      3.093186      6.748729
  C      -6.322165      2.504811      7.258097
  O      -5.874939      2.825502      8.390408
  C      -5.556562      1.475061      6.414807
  C      -8.090994      2.754702      5.491562
  C      -9.230218      3.366329      4.979160
  O      -9.632392      2.900444      3.755449
  H      -3.724371     -2.261203     -2.650172
  H      -5.426056     -2.319707     -3.221132
  H      -4.933209     -3.056141     -1.655546
  H      -5.779339      1.149165     -0.224691
  H      -4.588128      2.357850      2.885757
  H      -2.020360     -0.846104      4.385426
  H      -0.848280      0.083025      3.428173
  H      -2.021967     -1.290108      1.905762
  H      -2.140809     -2.680677      0.220140
  H     -10.291794      8.222399      5.887999
  H      -9.134578      9.497453      5.432303
  H     -10.616242      9.235216      4.453839
  H      -7.750053      8.119804      6.499161
  H      -6.176259      7.601937      7.969491
  H      -3.286267      6.014904      7.226761
  H      -4.358933      4.895263      8.067749
  H      -5.815451      4.554543      3.635984
  H      -8.664379      6.363144      2.509827
  H     -10.982388      5.175516      3.152662
  H     -12.100688      3.935084      3.836648
  H     -12.540710      5.663538      3.840855
  H      -9.858712      5.487390      7.571487
  H      -6.941763      3.916978      8.878209
  H      -5.645740      1.749994      5.354295
  H      -6.079377      0.501537      6.538620
  H      -7.613665      2.002478      4.864754
  H     -10.292959      3.500654      3.369408
  N      -1.173391      3.674863      4.992450
  N      -0.390913      4.332847      4.544958
94
Coordinates from ORCA-job orca E -6714.794095164833
  N      -1.426432      1.026471      5.233377
  Mo     -2.727156      2.451313      5.888785
  N      -4.147248      1.361481      6.731531
  C      -3.873840      0.662661      7.982266
  C      -2.382312      0.402068      8.069451
  N      -1.644009      1.650130      7.698237
  C      -0.245105      1.351628      7.295362
  C      -0.276682      0.580876      5.984987
  C      -1.660145      2.631909      8.826116
  C      -1.679897      4.025514      8.223293
  N      -2.676240      3.988561      7.178031
  H       0.671860      0.742780      5.436709
  H      -0.336198     -0.510862      6.172474
  H       0.268200      2.314421      7.169620
  H       0.270580      0.788488      8.093316
  H      -1.929822      4.769974      8.996829
  H      -0.682777      4.298203      7.824037
  H      -2.587956      2.476179      9.390129
  H      -0.801496      2.445848      9.492342
  H      -4.413123     -0.303213      8.015583
  H      -4.229117      1.249289      8.847600
  H      -2.098300     -0.373888      7.349253
  H      -2.077758      0.074886      9.078370
  C      -4.816661     -2.272965     -2.291958
  C      -5.121781     -0.945122     -1.642970
  O      -5.932155     -0.179631     -2.170620
  C      -4.468228     -0.552344     -0.357450
  C      -4.990478      0.585060      0.283372
  C      -4.499838      1.062913      1.490681
  O      -5.093235      2.150235      2.041861
  C      -3.396943      0.392664      2.114569
  C      -2.861048      0.846772      3.350646
  O      -3.361778      1.876317      3.962341
  C      -1.716458      0.219758      4.077907
  C      -2.859864     -0.744975      1.457881
  C      -3.379179     -1.223445      0.266325
  O      -2.842653     -2.335692     -0.335438
  C      -9.823195      8.753376      5.097397
  C      -9.119422      7.771445      4.200143
  O      -9.616050      7.525803      3.063823
  C      -7.916943      7.095364      4.645491
  C      -7.311138      7.364084      5.896313
  C      -6.189301      6.683708      6.327785
  O      -5.606344      6.954587      7.542438
  C      -5.616766      5.649287      5.523332
  C      -4.524467      4.827400      5.957374
  O      -4.155869      3.829981      5.224372
  C      -3.712236      4.993340      7.201806
  C      -6.214060      5.384583      4.266087
  C      -7.322305      6.088191      3.815653
  O      -7.849828      5.788393      2.612902
  C     -11.702701      4.957682      3.898194
  C     -11.086073      5.146283      5.268716
  O     -11.591942      5.966432      6.042523
  C      -9.882457      4.364492      5.685283
  C      -9.364316      4.683044      6.952954
  C      -8.235745      4.068476      7.478464
  O      -7.788185      4.444506      8.696833
  C      -7.555483      3.075494      6.705325
  C      -6.326385      2.487913      7.223498
  O      -5.894405      2.802211      8.363538
  C      -5.545762      1.469657      6.382120
  C      -8.080726      2.745610      5.441544
  C      -9.218815      3.357603      4.926022
  O      -9.609201      2.901899      3.696394
  H      -3.767471     -2.314985     -2.617763
  H      -5.481725     -2.394491     -3.153800
  H      -4.949678     -3.103862     -1.584505
  H      -5.823294      1.100252     -0.193819
  H      -4.612691      2.356221      2.885880
  H      -1.987038     -0.819575      4.371914
  H      -0.834556      0.128437      3.408145
  H      -2.011279     -1.269880      1.906641
  H      -2.131259     -2.678325      0.234989
  H     -10.297553      8.211298      5.933011
  H      -9.133972      9.496106      5.522355
  H     -10.604491      9.262978      4.525345
  H      -7.749363      8.118479      6.554357
  H      -6.181608      7.575830      8.021988
  H      -3.302372      6.019227      7.267293
  H      -4.367394      4.876487      8.087729
  H      -5.807213      4.593482      3.637112
  H      -8.640908      6.433860      2.526869
  H     -10.973542      5.184493      3.102821
  H     -12.087841      3.933741      3.769817
  H     -12.536076      5.658099      3.787907
  H      -9.869814      5.457917      7.529467
  H      -6.960976      3.878329      8.842670
  H      -5.628058      1.747788      5.322880
  H      -6.060949      0.492090      6.497319
  H      -7.595570      2.001569      4.811461
  H     -10.254050      3.512111      3.301845
  N      -1.163459      3.703310      4.999590
  N      -0.376949      4.361476      4.555394
94
Coordinates from ORCA-job orca E -6714.794237103860
  N      -1.429519      1.034494      5.232584
  Mo     -2.731595      2.455636      5.893263
  N      -4.142838      1.358704      6.739321
  C      -3.863242      0.655858      7.984873
  C      -2.370173      0.403367      8.069360
  N      -1.640286      1.655965      7.699916
  C      -0.240294      1.366137      7.291750
  C      -0.272781      0.596048      5.979694
  C      -1.659917      2.633820      8.831021
  C      -1.682227      4.028776      8.233138
  N      -2.676340      3.993231      7.185117
  H       0.671864      0.763600      5.424251
  H      -0.324402     -0.497415      6.167194
  H       0.267197      2.332770      7.165237
  H       0.282552      0.805245      8.087754
  H      -1.935470      4.770852      9.008195
  H      -0.684598      4.304925      7.837230
  H      -2.588361      2.474672      9.392982
  H      -0.801336      2.446880      9.497571
  H      -4.396226     -0.312511      8.014161
  H      -4.220999      1.235507      8.853029
  H      -2.083275     -0.369532      7.347593
  H      -2.062946      0.076123      9.077035
  C      -4.823362     -2.270794     -2.294048
  C      -5.147349     -0.952357     -1.633299
  O      -5.972240     -0.196378     -2.152629
  C      -4.491916     -0.560545     -0.350227
  C      -5.020796      0.569690      0.298521
  C      -4.526177      1.048652      1.503273
  O      -5.126288      2.131750      2.059456
  C      -3.413002      0.389219      2.120558
  C      -2.875251      0.845472      3.354086
  O      -3.382261      1.870991      3.968050
  C      -1.719741      0.228290      4.073907
  C      -2.870301     -0.743707      1.457224
  C      -3.392825     -1.221251      0.265959
  O      -2.850137     -2.326979     -0.342050
  C      -9.821223      8.756234      5.088876
  C      -9.111119      7.779569      4.189531
  O      -9.600333      7.538046      3.049390
  C      -7.911082      7.100666      4.640006
  C      -7.315300      7.364009      5.896454
  C      -6.198273      6.679818      6.334673
  O      -5.625042      6.943956      7.555250
  C      -5.619953      5.650099      5.530342
  C      -4.529728      4.828874      5.970088
  O      -4.158675      3.831972      5.238708
  C      -3.717704      4.993316      7.215129
  C      -6.206121      5.391370      4.267193
  C      -7.310997      6.096640      3.810538
  O      -7.828196      5.802611      2.601776
  C     -11.675121      4.968897      3.878607
  C     -11.070432      5.147121      5.254865
  O     -11.581256      5.961164      6.027775
  C      -9.870878      4.359065      5.677617
  C      -9.364061      4.668502      6.951611
  C      -8.238264      4.051791      7.480983
  O      -7.799247      4.421660      8.704114
  C      -7.552166      3.063690      6.705960
  C      -6.326978      2.472626      7.229623
  O      -5.902216      2.781648      8.373077
  C      -5.542903      1.455793      6.391543
  C      -8.066908      2.741085      5.436595
  C      -9.201283      3.356526      4.916499
  O      -9.579191      2.912158      3.679821
  H      -3.775070     -2.294430     -2.625157
  H      -5.487099     -2.398830     -3.156252
  H      -4.941455     -3.107333     -1.590677
  H      -5.862471      1.079436     -0.172965
  H      -4.638295      2.340516      2.899718
  H      -1.977078     -0.813995      4.367735
  H      -0.841784      0.143952      3.398346
  H      -2.015059     -1.261517      1.899553
  H      -2.130700     -2.661779      0.222623
  H     -10.288803      8.211426      5.926348
  H      -9.136465      9.504658      5.511540
  H     -10.607824      9.259517      4.518111
  H      -7.758981      8.115785      6.553836
  H      -6.197842      7.576625      8.028338
  H      -3.313877      6.020875      7.283455
  H      -4.369976      4.870520      8.102292
  H      -5.792464      4.604558      3.636967
  H      -8.620462      6.443466      2.513184
  H     -10.937225      5.198500      3.090555
  H     -12.060988      3.944939      3.742594
  H     -12.508693      5.671743      3.764923
  H      -9.874628      5.439585      7.530187
  H      -6.971781      3.856104      8.849963
  H      -5.628215      1.725560      5.331311
  H      -6.052342      0.476688      6.514134
  H      -7.576614      2.000643      4.804507
  H     -10.238239      3.514159      3.291470
  N      -1.169225      3.713771      4.994387
  N      -0.381381      4.368313      4.547360
94
Coordinates from ORCA-job orca E -6714.794345446943
  N      -1.426944      1.047625      5.231189
  Mo     -2.731362      2.461809      5.899523
  N      -4.132136      1.358067      6.751486
  C      -3.847671      0.659708      7.998580
  C      -2.354013      0.408672      8.075504
  N      -1.629238      1.663015      7.701350
  C      -0.230016      1.377265      7.285869
  C      -0.263595      0.614060      5.970376
  C      -1.648207      2.639976      8.833659
  C      -1.673926      4.035627      8.238035
  N      -2.669515      4.000950      7.191102
  H       0.676660      0.789761      5.409557
  H      -0.308264     -0.480969      6.152668
  H       0.274537      2.345003      7.162915
  H       0.295761      0.814277      8.077028
  H      -1.925842      4.777266      9.013855
  H      -0.677748      4.312770      7.840347
  H      -2.575685      2.478283      9.396381
  H      -0.788659      2.452314      9.498891
  H      -4.379941     -0.309848      8.034354
  H      -4.202054      1.242821      8.867197
  H      -2.070233     -0.364281      7.352375
  H      -2.040754      0.082779      9.081794
  C      -4.879624     -2.284833     -2.266016
  C      -5.198170     -0.964180     -1.602905
  O      -6.031383     -0.211719     -2.114616
  C      -4.532232     -0.568530     -0.326859
  C      -5.061155      0.560454      0.327272
  C      -4.555800      1.048285      1.523518
  O      -5.153391      2.128085      2.085161
  C      -3.431414      0.396127      2.132444
  C      -2.885306      0.851686      3.363054
  O      -3.389070      1.880219      3.973177
  C      -1.720667      0.242981      4.071844
  C      -2.888856     -0.736223      1.464635
  C      -3.420980     -1.218730      0.278756
  O      -2.876176     -2.320072     -0.333989
  C      -9.825727      8.759342      5.127401
  C      -9.104847      7.802781      4.214836
  O      -9.583745      7.578929      3.066823
  C      -7.906229      7.117859      4.663438
  C      -7.319813      7.363585      5.927015
  C      -6.205793      6.672787      6.362944
  O      -5.641705      6.916807      7.591514
  C      -5.621906      5.654034      5.547882
  C      -4.534261      4.828887      5.987545
  O      -4.159304      3.831944      5.255052
  C      -3.723359      4.988260      7.234356
  C      -6.198921      5.413341      4.277640
  C      -7.300851      6.126254      3.824084
  O      -7.810886      5.851842      2.608356
  C     -11.633186      4.943779      3.800675
  C     -11.049338      5.123785      5.185657
  O     -11.575929      5.933211      5.954327
  C      -9.849290      4.344300      5.621783
  C      -9.365873      4.647705      6.905755
  C      -8.244109      4.035254      7.448441
  O      -7.828244      4.398223      8.681084
  C      -7.541127      3.054824      6.678008
  C      -6.324930      2.460149      7.219611
  O      -5.916698      2.765812      8.369756
  C      -5.531946      1.437328      6.397023
  C      -8.031392      2.740851      5.397121
  C      -9.160136      3.354588      4.863019
  O      -9.514414      2.919444      3.616951
  H      -3.838074     -2.300283     -2.618728
  H      -5.560531     -2.421703     -3.114126
  H      -4.976556     -3.120850     -1.560038
  H      -5.911140      1.064101     -0.135882
  H      -4.647526      2.342728      2.914114
  H      -1.966298     -0.801353      4.366937
  H      -0.847201      0.163443      3.391653
  H      -2.025815     -1.246963      1.897785
  H      -2.145333     -2.644725      0.222649
  H     -10.292537      8.197612      5.952785
  H      -9.148164      9.504552      5.565473
  H     -10.613734      9.266481      4.561316
  H      -7.768128      8.106729      6.591357
  H      -6.216460      7.541132      8.069937
  H      -3.332480      6.019800      7.315675
  H      -4.373392      4.846100      8.120664
  H      -5.780388      4.637100      3.638404
  H      -8.602209      6.494833      2.525884
  H     -10.890945      5.188737      3.021793
  H     -11.998963      3.914418      3.653950
  H     -12.475336      5.633029      3.681289
  H      -9.892794      5.406284      7.483347
  H      -6.999318      3.835714      8.836462
  H      -5.614507      1.687359      5.331420
  H      -6.034307      0.455862      6.534152
  H      -7.526396      2.010183      4.766159
  H     -10.171746      3.519401      3.222421
  N      -1.172985      3.727002      4.983866
  N      -0.396248      4.384442      4.527754
94
Coordinates from ORCA-job orca E -6714.794413939928
  N      -1.424171      1.063150      5.223177
  Mo     -2.738705      2.463068      5.903069
  N      -4.129407      1.347737      6.753652
  C      -3.837496      0.644038      7.995118
  C      -2.342546      0.400890      8.066282
  N      -1.627815      1.661576      7.697492
  C      -0.227519      1.388527      7.278783
  C      -0.255727      0.636244      5.958132
  C      -1.651809      2.631831      8.834901
  C      -1.683311      4.030679      8.246529
  N      -2.678065      3.998253      7.199257
  H       0.682087      0.824272      5.398211
  H      -0.289845     -0.460030      6.132641
  H       0.270248      2.359823      7.165034
  H       0.301620      0.822447      8.064113
  H      -1.938130      4.767251      9.026004
  H      -0.688291      4.314427      7.850385
  H      -2.579163      2.462840      9.395837
  H      -0.792175      2.443786      9.499696
  H      -4.364191     -0.328708      8.027040
  H      -4.192687      1.220138      8.867785
  H      -2.056249     -0.365946      7.337672
  H      -2.024073      0.071216      9.069226
  C      -4.889165     -2.282235     -2.255848
  C      -5.225671     -0.972562     -1.581159
  O      -6.079957     -0.232887     -2.077008
  C      -4.554924     -0.573409     -0.309548
  C      -5.093515      0.545623      0.353773
  C      -4.582550      1.034249      1.546812
  O      -5.191155      2.104102      2.116996
  C      -3.442886      0.396934      2.140802
  C      -2.891230      0.859459      3.365668
  O      -3.401446      1.880492      3.982911
  C      -1.712566      0.263009      4.060786
  C      -2.893077     -0.724314      1.464444
  C      -3.428302     -1.212776      0.283481
  O      -2.874985     -2.304529     -0.337469
  C      -9.819793      8.765067      5.095747
  C      -9.090023      7.814097      4.185742
  O      -9.557029      7.596575      3.031131
  C      -7.897419      7.125271      4.645002
  C      -7.325897      7.365389      5.917091
  C      -6.218120      6.671703      6.364649
  O      -5.671424      6.908008      7.602379
  C      -5.626400      5.654592      5.552518
  C      -4.545127      4.825653      5.998815
  O      -4.170916      3.827168      5.267638
  C      -3.736324      4.982096      7.247040
  C      -6.188908      5.419193      4.274769
  C      -7.284018      6.135874      3.809711
  O      -7.780283      5.865087      2.586743
  C     -11.609672      4.960270      3.797230
  C     -11.033065      5.125165      5.186453
  O     -11.562868      5.927527      5.959316
  C      -9.837788      4.340516      5.623338
  C      -9.361469      4.634041      6.912441
  C      -8.243084      4.017062      7.456402
  O      -7.834586      4.371188      8.694041
  C      -7.536975      3.041056      6.682616
  C      -6.325987      2.439228      7.226958
  O      -5.920601      2.738789      8.379855
  C      -5.531230      1.419337      6.404036
  C      -8.020393      2.736958      5.396602
  C      -9.144725      3.356733      4.860306
  O      -9.490621      2.932292      3.608136
  H      -3.850868     -2.276027     -2.615359
  H      -5.573885     -2.424670     -3.100432
  H      -4.966365     -3.125263     -1.554279
  H      -5.954676      1.038741     -0.099141
  H      -4.680629      2.328255      2.940067
  H      -1.937543     -0.789439      4.350306
  H      -0.843282      0.202717      3.371788
  H      -2.019461     -1.227538      1.889263
  H      -2.132269     -2.618835      0.209859
  H     -10.283668      8.201453      5.919760
  H      -9.147272      9.516034      5.535755
  H     -10.610145      9.266838      4.525605
  H      -7.781261      8.105698      6.578148
  H      -6.251578      7.530450      8.074540
  H      -3.348933      6.015265      7.333311
  H      -4.387138      4.833613      8.133056
  H      -5.763119      4.644442      3.637804
  H      -8.569355      6.509958      2.494601
  H     -10.862668      5.214422      3.025895
  H     -11.973354      3.932325      3.636838
  H     -12.453633      5.649872      3.680727
  H      -9.890631      5.389372      7.493288
  H      -7.005659      3.808595      8.851156
  H      -5.618420      1.663800      5.338288
  H      -6.028114      0.436351      6.546217
  H      -7.513372      2.010594      4.762648
  H     -10.149404      3.531512      3.215238
  N      -1.182990      3.742579      4.990677
  N      -0.403252      4.401853      4.539078
94
Coordinates from ORCA-job orca E -6714.794475328231
  N      -1.419352      1.076889      5.214001
  Mo     -2.742422      2.467267      5.899392
  N      -4.127242      1.342881      6.745529
  C      -3.832670      0.635994      7.984643
  C      -2.336292      0.399423      8.056024
  N      -1.627920      1.665003      7.691367
  C      -0.226259      1.402431      7.271447
  C      -0.250730      0.651885      5.949560
  C      -1.655983      2.631614      8.831877
  C      -1.692123      4.032118      8.246632
  N      -2.686167      3.998536      7.198911
  H       0.687803      0.842079      5.391871
  H      -0.282498     -0.444672      6.123390
  H       0.263773      2.378485      7.159181
  H       0.307922      0.838382      8.055702
  H      -1.949308      4.765901      9.027943
  H      -0.698355      4.320594      7.850918
  H      -2.583292      2.457589      9.391350
  H      -0.796624      2.444450      9.497152
  H      -4.355329     -0.338742      8.012948
  H      -4.190860      1.207599      8.858690
  H      -2.046212     -0.363892      7.324912
  H      -2.016056      0.067830      9.057835
  C      -4.883801     -2.310289     -2.243067
  C      -5.227190     -1.001682     -1.572738
  O      -6.086986     -0.268480     -2.069201
  C      -4.556510     -0.592481     -0.303791
  C      -5.098773      0.524130      0.357092
  C      -4.587421      1.020454      1.547287
  O      -5.198153      2.089043      2.115526
  C      -3.442943      0.389109      2.140509
  C      -2.890455      0.860772      3.362335
  O      -3.403949      1.881292      3.979438
  C      -1.708584      0.270475      4.056997
  C      -2.889068     -0.732883      1.467747
  C      -3.425280     -1.223825      0.288038
  O      -2.866229     -2.316300     -0.330548
  C      -9.815746      8.790074      5.120468
  C      -9.094567      7.834394      4.207311
  O      -9.563733      7.625234      3.052123
  C      -7.904076      7.138097      4.661928
  C      -7.331198      7.368548      5.935207
  C      -6.225277      6.668739      6.378640
  O      -5.678755      6.896162      7.618123
  C      -5.636429      5.655344      5.560165
  C      -4.556243      4.822438      6.001538
  O      -4.181169      3.827260      5.267486
  C      -3.749331      4.975809      7.250658
  C      -6.201132      5.429245      4.281886
  C      -7.294406      6.151843      3.821465
  O      -7.792022      5.889859      2.597405
  C     -11.598608      4.972821      3.784809
  C     -11.021513      5.134272      5.174031
  O     -11.547876      5.937729      5.946829
  C      -9.830644      4.343928      5.610562
  C      -9.355942      4.631075      6.901882
  C      -8.241401      4.007551      7.446419
  O      -7.834485      4.355329      8.686256
  C      -7.535797      3.033026      6.671266
  C      -6.327508      2.428795      7.217159
  O      -5.925564      2.724181      8.372638
  C      -5.529997      1.410658      6.395425
  C      -8.017671      2.734194      5.383127
  C      -9.138484      3.359897      4.845825
  O      -9.480695      2.942175      3.589996
  H      -3.846675     -2.298063     -2.606506
  H      -5.571463     -2.460041     -3.083581
  H      -4.951528     -3.150927     -1.537328
  H      -5.962835      1.011395     -0.095682
  H      -4.684864      2.317817      2.935499
  H      -1.931327     -0.781983      4.351974
  H      -0.840625      0.208607      3.365768
  H      -2.013710     -1.230675      1.893152
  H      -2.119904     -2.622547      0.214479
  H     -10.276925      8.228948      5.950102
  H      -9.137597      9.540019      5.555391
  H     -10.607000      9.294699      4.553575
  H      -7.783033      8.106666      6.600241
  H      -6.260045      7.514889      8.095301
  H      -3.367784      6.010152      7.344798
  H      -4.400570      4.816978      8.133941
  H      -5.778795      4.657224      3.640806
  H      -8.578045      6.538641      2.507041
  H     -10.850422      5.229276      3.014794
  H     -11.963199      3.944750      3.619541
  H     -12.442021      5.663802      3.671084
  H      -9.883259      5.387322      7.484098
  H      -7.007118      3.790652      8.843678
  H      -5.617262      1.652062      5.329314
  H      -6.024131      0.427019      6.539430
  H      -7.511373      2.008697      4.747536
  H     -10.133431      3.547962      3.197121
  N      -1.189821      3.757260      4.990668
  N      -0.409972      4.419309      4.542322
94
Coordinates from ORCA-job orca E -6714.794528093501
  N      -1.414456      1.086183      5.209460
  Mo     -2.745032      2.468098      5.900381
  N      -4.124777      1.337653      6.746523
  C      -3.827420      0.628091      7.983860
  C      -2.329588      0.396758      8.053315
  N      -1.626185      1.666109      7.689937
  C      -0.223479      1.411809      7.268043
  C      -0.245241      0.662909      5.944548
  C      -1.657039      2.631003      8.832181
  C      -1.696122      4.032305      8.248152
  N      -2.690207      3.997782      7.200621
  H       0.694442      0.855284      5.389251
  H      -0.275009     -0.433789      6.117430
  H       0.260753      2.391401      7.157357
  H       0.313993      0.848552      8.051100
  H      -1.954062      4.764657      9.030493
  H      -0.703424      4.323204      7.851682
  H      -2.584553      2.453867      9.390470
  H      -0.798304      2.444665      9.498185
  H      -4.347773     -0.347650      8.009544
  H      -4.186763      1.196645      8.859403
  H      -2.037671     -0.364044      7.319880
  H      -2.006374      0.064212      9.054248
  C      -4.886270     -2.313759     -2.238135
  C      -5.240825     -1.010708     -1.563950
  O      -6.113063     -0.286661     -2.052106
  C      -4.566903     -0.599437     -0.295229
  C      -5.117596      0.510480      0.370338
  C      -4.603959      1.008056      1.559967
  O      -5.222923      2.070187      2.134540
  C      -3.450369      0.388651      2.142795
  C      -2.893974      0.861770      3.363384
  O      -3.412324      1.879083      3.982122
  C      -1.707316      0.276927      4.055516
  C      -2.888901     -0.726714      1.465959
  C      -3.426035     -1.220389      0.287719
  O      -2.858341     -2.304443     -0.337851
  C      -9.808763      8.797025      5.114011
  C      -9.085521      7.843098      4.201431
  O      -9.548752      7.639901      3.042993
  C      -7.899681      7.142368      4.660073
  C      -7.333612      7.367134      5.937909
  C      -6.231280      6.664444      6.384892
  O      -5.692356      6.887214      7.628607
  C      -5.639056      5.654531      5.564767
  C      -4.562692      4.818123      6.006030
  O      -4.189099      3.824691      5.270199
  C      -3.758723      4.968528      7.257074
  C      -6.197241      5.434349      4.282220
  C      -7.287376      6.158624      3.819277
  O      -7.779541      5.901920      2.591483
  C     -11.593112      4.972381      3.780220
  C     -11.012275      5.140520      5.168145
  O     -11.535783      5.950868      5.938833
  C      -9.823521      4.348343      5.605007
  C      -9.350237      4.630545      6.897996
  C      -8.238951      4.001869      7.443307
  O      -7.833513      4.344955      8.684608
  C      -7.533494      3.027342      6.668150
  C      -6.328275      2.419959      7.215928
  O      -5.928560      2.711383      8.373666
  C      -5.528678      1.401862      6.396312
  C      -8.013818      2.733830      5.378099
  C      -9.131073      3.364767      4.839660
  O      -9.468915      2.954612      3.580544
  H      -3.853180     -2.288434     -2.613218
  H      -5.579399     -2.472472     -3.071030
  H      -4.935041     -3.153701     -1.530523
  H      -5.988907      0.989976     -0.076550
  H      -4.708097      2.303848      2.952293
  H      -1.930277     -0.774184      4.353733
  H      -0.842152      0.211632      3.361903
  H      -2.007426     -1.217327      1.886639
  H      -2.103312     -2.602351      0.200212
  H     -10.271862      8.233736      5.941565
  H      -9.131567      9.544440      5.552092
  H     -10.597134      9.304536      4.547188
  H      -7.786284      8.105587      6.602738
  H      -6.279508      7.500104      8.107194
  H      -3.383082      6.004045      7.361094
  H      -4.411585      4.797235      8.136737
  H      -5.771719      4.664795      3.640548
  H      -8.562583      6.552001      2.498801
  H     -10.850385      5.235353      3.007640
  H     -11.949710      3.942118      3.613914
  H     -12.441235      5.655168      3.670126
  H      -9.877036      5.386394      7.481142
  H      -7.008385      3.777259      8.842301
  H      -5.616464      1.637993      5.329177
  H      -6.020228      0.417823      6.544985
  H      -7.508357      2.008574      4.741671
  H     -10.114826      3.567541      3.188230
  N      -1.197072      3.767485      4.990408
  N      -0.422742      4.434462      4.542502
94
Coordinates from ORCA-job orca E -6714.794571163911
  N      -1.409213      1.101447      5.199842
  Mo     -2.751116      2.470540      5.894712
  N      -4.122207      1.329340      6.739387
  C      -3.818897      0.615904      7.973509
  C      -2.319106      0.396202      8.040899
  N      -1.626078      1.672542      7.681716
  C      -0.221259      1.431656      7.258500
  C      -0.237341      0.684689      5.934107
  C      -1.665423      2.633966      8.826416
  C      -1.712855      4.036099      8.245952
  N      -2.705246      3.998051      7.196932
  H       0.701783      0.883596      5.379949
  H      -0.260518     -0.412274      6.105965
  H       0.253694      2.415464      7.148966
  H       0.321405      0.871895      8.040040
  H      -1.976301      4.764813      9.029736
  H      -0.721686      4.334032      7.851201
  H      -2.592669      2.449292      9.382547
  H      -0.806788      2.451557      9.493473
  H      -4.332336     -0.363718      7.994962
  H      -4.181940      1.178241      8.852013
  H      -2.021790     -0.359136      7.304056
  H      -1.992517      0.062299      9.040199
  C      -4.867404     -2.344747     -2.232219
  C      -5.269868     -1.068600     -1.532962
  O      -6.182830     -0.379033     -1.995896
  C      -4.586362     -0.638495     -0.275063
  C      -5.149924      0.462208      0.394848
  C      -4.626421      0.977761      1.572565
  O      -5.253364      2.033153      2.149372
  C      -3.454450      0.380494      2.142672
  C      -2.894055      0.862610      3.358379
  O      -3.417347      1.877793      3.976082
  C      -1.701652      0.287620      4.048713
  C      -2.880532     -0.726067      1.461707
  C      -3.422340     -1.231031      0.290308
  O      -2.834790     -2.297947     -0.346286
  C      -9.816766      8.801687      5.096791
  C      -9.085456      7.854697      4.183424
  O      -9.539089      7.658339      3.020263
  C      -7.905376      7.148536      4.648112
  C      -7.353120      7.359349      5.934121
  C      -6.256247      6.650897      6.385436
  O      -5.730645      6.859251      7.637239
  C      -5.655701      5.649400      5.560954
  C      -4.581536      4.810563      6.003773
  O      -4.202830      3.820275      5.265784
  C      -3.783318      4.958168      7.258737
  C      -6.200605      5.442896      4.270277
  C      -7.285009      6.173115      3.803748
  O      -7.763147      5.932015      2.567375
  C     -11.544382      5.051079      3.790270
  C     -10.990085      5.167684      5.194540
  O     -11.527852      5.950433      5.983742
  C      -9.806995      4.363550      5.623391
  C      -9.354163      4.603662      6.932379
  C      -8.249950      3.959812      7.473942
  O      -7.864197      4.263237      8.731932
  C      -7.531292      3.010980      6.678866
  C      -6.332288      2.389689      7.224073
  O      -5.943875      2.652172      8.392748
  C      -5.527195      1.386562      6.391387
  C      -7.992308      2.758481      5.372852
  C      -9.100823      3.406560      4.837275
  O      -9.417509      3.038426      3.559527
  H      -3.847540     -2.261354     -2.635323
  H      -5.574686     -2.530201     -3.047780
  H      -4.852642     -3.193322     -1.534096
  H      -6.036435      0.923389     -0.041482
  H      -4.727026      2.280938      2.955376
  H      -1.919025     -0.763028      4.350343
  H      -0.838395      0.223569      3.353226
  H      -1.983954     -1.197524      1.871197
  H      -2.059530     -2.571328      0.176073
  H     -10.281879      8.233218      5.919042
  H      -9.144159      9.548398      5.541698
  H     -10.603359      9.309881      4.528911
  H      -7.812263      8.091352      6.601930
  H      -6.325871      7.461726      8.119407
  H      -3.418039      5.995959      7.374713
  H      -4.438375      4.770858      8.133970
  H      -5.766983      4.681629      3.624173
  H      -8.540394      6.587929      2.471872
  H     -10.791746      5.357235      3.042800
  H     -11.883653      4.024646      3.572748
  H     -12.399368      5.727803      3.694347
  H      -9.891384      5.338662      7.531571
  H      -7.041870      3.690271      8.884608
  H      -5.618298      1.631223      5.326421
  H      -6.010958      0.397474      6.532969
  H      -7.475941      2.055307      4.720741
  H     -10.055793      3.665597      3.176935
  N      -1.211844      3.784753      4.983212
  N      -0.443632      4.458774      4.536220
94
Coordinates from ORCA-job orca E -6714.794373799548
  N      -1.401995      1.114095      5.194574
  Mo     -2.747014      2.477183      5.892802
  N      -4.117485      1.331413      6.730961
  C      -3.813479      0.612412      7.962556
  C      -2.313370      0.395674      8.028996
  N      -1.622476      1.674760      7.677230
  C      -0.216570      1.438699      7.253767
  C      -0.231077      0.694436      5.928698
  C      -1.666645      2.629975      8.826022
  C      -1.718506      4.033672      8.253641
  N      -2.709175      3.997198      7.202747
  H       0.708847      0.894231      5.375925
  H      -0.255572     -0.402686      6.098788
  H       0.255470      2.422842      7.144653
  H       0.327748      0.879737      8.033752
  H      -1.986823      4.756808      9.040793
  H      -0.727739      4.337196      7.862483
  H      -2.593495      2.439948      9.380546
  H      -0.807786      2.447727      9.492864
  H      -4.324592     -0.368893      7.978248
  H      -4.178616      1.169662      8.844071
  H      -2.014041     -0.354461      7.288352
  H      -1.987527      0.057133      9.026477
  C      -4.864693     -2.361887     -2.223565
  C      -5.336514     -1.140138     -1.469502
  O      -6.317239     -0.512554     -1.878244
  C      -4.629236     -0.679167     -0.236392
  C      -5.199737      0.413369      0.440101
  C      -4.653048      0.958694      1.592996
  O      -5.278116      2.012283      2.169693
  C      -3.458399      0.383045      2.144797
  C      -2.889397      0.873392      3.353015
  O      -3.408561      1.890810      3.968812
  C      -1.698464      0.297707      4.044951
  C      -2.877105     -0.715672      1.456654
  C      -3.433048     -1.233834      0.297506
  O      -2.824659     -2.276955     -0.358308
  C      -9.793783      8.843418      5.101232
  C      -9.032734      7.933054      4.174306
  O      -9.447886      7.783620      2.990293
  C      -7.870725      7.204265      4.648830
  C      -7.353175      7.368455      5.955029
  C      -6.270391      6.640870      6.410110
  O      -5.774079      6.804322      7.680354
  C      -5.652657      5.662944      5.570074
  C      -4.584684      4.813850      6.012394
  O      -4.198318      3.832044      5.265176
  C      -3.795882      4.947573      7.275171
  C      -6.165879      5.498927      4.260355
  C      -7.231322      6.253779      3.788874
  O      -7.673038      6.060547      2.531261
  C     -11.572928      4.997724      3.781836
  C     -11.007265      5.128321      5.180179
  O     -11.538680      5.918061      5.964075
  C      -9.816787      4.334745      5.608165
  C      -9.364371      4.581476      6.916742
  C      -8.255339      3.947812      7.459791
  O      -7.870099      4.258890      8.717118
  C      -7.531321      3.001080      6.666033
  C      -6.331561      2.383124      7.213699
  O      -5.949410      2.641633      8.385291
  C      -5.521368      1.384459      6.379701
  C      -7.990177      2.744846      5.359236
  C      -9.103984      3.382205      4.823129
  O      -9.419011      3.008651      3.545495
  H      -3.878531     -2.178943     -2.676672
  H      -5.598178     -2.589172     -3.006614
  H      -4.738976     -3.222606     -1.553209
  H      -6.106956      0.852304      0.022746
  H      -4.729592      2.277031      2.954746
  H      -1.919907     -0.749832      4.349005
  H      -0.835641      0.228676      3.350024
  H      -1.960247     -1.163405      1.845524
  H      -2.019610     -2.515145      0.135680
  H     -10.285094      8.243748      5.883906
  H      -9.135842      9.570559      5.596562
  H     -10.561952      9.374304      4.529839
  H      -7.828247      8.078780      6.635306
  H      -6.381789      7.386456      8.172397
  H      -3.439912      5.985645      7.411356
  H      -4.455544      4.739026      8.143101
  H      -5.717208      4.757744      3.600489
  H      -8.439793      6.729099      2.436042
  H     -10.830695      5.311952      3.025337
  H     -11.900362      3.965616      3.572693
  H     -12.438458      5.665464      3.690254
  H      -9.907437      5.312248      7.514389
  H      -7.043149      3.693331      8.869762
  H      -5.611794      1.631837      5.315198
  H      -6.000900      0.392463      6.519532
  H      -7.467594      2.046238      4.707179
  H     -10.059216      3.633193      3.160045
  N      -1.211432      3.801233      4.984527
  N      -0.445498      4.481171      4.541524
94
Coordinates from ORCA-job orca E -6714.794281600465
  N      -1.403683      1.116139      5.197785
  Mo     -2.740834      2.479660      5.909596
  N      -4.107112      1.335920      6.757326
  C      -3.795817      0.619743      7.987984
  C      -2.295939      0.399115      8.041993
  N      -1.603129      1.674376      7.683153
  C      -0.201522      1.432728      7.249053
  C      -0.227811      0.692989      5.922439
  C      -1.634289      2.628811      8.832017
  C      -1.691306      4.032616      8.261896
  N      -2.693184      3.997145      7.221909
  H       0.707956      0.894164      5.363857
  H      -0.251717     -0.404003      6.088919
  H       0.275413      2.413395      7.139406
  H       0.345088      0.869292      8.022926
  H      -1.952621      4.754243      9.052674
  H      -0.704140      4.337116      7.861503
  H      -2.555113      2.439711      9.397085
  H      -0.767912      2.446227      9.488965
  H      -4.307644     -0.360842      8.007769
  H      -4.153852      1.177998      8.870876
  H      -2.004646     -0.352648      7.300355
  H      -1.963813      0.061158      9.037193
  C      -4.939244     -2.316406     -2.204402
  C      -5.415139     -1.112317     -1.424165
  O      -6.424526     -0.506772     -1.793597
  C      -4.686545     -0.654434     -0.202925
  C      -5.255258      0.430517      0.489912
  C      -4.693139      0.967450      1.638457
  O      -5.320751      2.013176      2.231823
  C      -3.487825      0.398875      2.165615
  C      -2.906132      0.886100      3.367159
  O      -3.420866      1.897697      3.994702
  C      -1.707081      0.307717      4.044406
  C      -2.910886     -0.687153      1.460331
  C      -3.477096     -1.206942      0.308334
  O      -2.873945     -2.240011     -0.362812
  C      -9.818594      8.810884      5.178846
  C      -9.079802      7.882616      4.254178
  O      -9.514564      7.720058      3.078465
  C      -7.908838      7.163193      4.718165
  C      -7.368830      7.349712      6.012971
  C      -6.272440      6.637726      6.458449
  O      -5.756814      6.820026      7.718463
  C      -5.659016      5.656272      5.618891
  C      -4.580026      4.816321      6.050659
  O      -4.199663      3.836685      5.297119
  C      -3.776770      4.952099      7.304620
  C      -6.193343      5.469911      4.320051
  C      -7.276902      6.204892      3.858670
  O      -7.742378      5.982030      2.613200
  C     -11.481409      4.955936      3.603931
  C     -10.928829      5.135270      5.002195
  O     -11.464118      5.957287      5.749862
  C      -9.757996      4.340140      5.479246
  C      -9.320089      4.631425      6.784039
  C      -8.228482      4.003675      7.367254
  O      -7.854580      4.361290      8.616250
  C      -7.509420      3.014232      6.621092
  C      -6.325951      2.398464      7.205924
  O      -5.947509      2.700446      8.368138
  C      -5.509711      1.379964      6.402924
  C      -7.953821      2.715222      5.318401
  C      -9.049332      3.347910      4.742013
  O      -9.351376      2.931462      3.474396
  H      -3.965092     -2.112174     -2.671617
  H      -5.682058     -2.542258     -2.979290
  H      -4.790046     -3.185373     -1.548643
  H      -6.174780      0.863319      0.092778
  H      -4.771091      2.276170      3.016106
  H      -1.922457     -0.743325      4.341586
  H      -0.850599      0.248620      3.339665
  H      -1.983446     -1.134016      1.833179
  H      -2.057823     -2.476719      0.116500
  H     -10.293859      8.229930      5.981065
  H      -9.147326      9.545116      5.646342
  H     -10.597852      9.333061      4.613620
  H      -7.839009      8.063476      6.692860
  H      -6.361173      7.401607      8.213520
  H      -3.415910      5.990314      7.432697
  H      -4.427628      4.748761      8.182092
  H      -5.748977      4.721978      3.662224
  H      -8.527119      6.630863      2.525715
  H     -10.726025      5.227617      2.844600
  H     -11.822912      3.922542      3.435508
  H     -12.337179      5.631930      3.472984
  H      -9.859648      5.394808      7.344408
  H      -7.037408      3.791973      8.801786
  H      -5.596297      1.607014      5.334220
  H      -5.988968      0.390494      6.559385
  H      -7.433252      1.983433      4.701911
  H      -9.978811      3.547511      3.056087
  N      -1.214850      3.805901      4.995422
  N      -0.448283      4.487295      4.551446
94
Coordinates from ORCA-job orca E -6714.794609474656
  N      -1.402521      1.108678      5.199296
  Mo     -2.744004      2.476643      5.896833
  N      -4.116543      1.333884      6.736774
  C      -3.815243      0.619450      7.970620
  C      -2.316176      0.397633      8.039169
  N      -1.621179      1.673401      7.682897
  C      -0.216389      1.431739      7.260199
  C      -0.232728      0.687124      5.934461
  C      -1.659716      2.631946      8.829803
  C      -1.708404      4.035706      8.253015
  N      -2.701144      3.999343      7.203806
  H       0.707413      0.884766      5.381971
  H      -0.258888     -0.410101      6.104302
  H       0.259469      2.415671      7.151831
  H       0.325988      0.870547      8.041291
  H      -1.972825      4.762157      9.038652
  H      -0.717570      4.335745      7.858954
  H      -2.586115      2.445736      9.387099
  H      -0.799927      2.448630      9.495448
  H      -4.329166     -0.359808      7.989812
  H      -4.179240      1.180794      8.848869
  H      -2.019291     -0.357281      7.301751
  H      -1.991612      0.061828      9.038618
  C      -4.897688     -2.343558     -2.219629
  C      -5.301838     -1.074935     -1.507630
  O      -6.242989     -0.405324     -1.942778
  C      -4.599116     -0.635594     -0.263534
  C      -5.159074      0.465154      0.409603
  C      -4.627082      0.984222      1.581575
  O      -5.249706      2.041511      2.160242
  C      -3.452343      0.387471      2.146168
  C      -2.888855      0.871501      3.359216
  O      -3.407640      1.889682      3.975730
  C      -1.698108      0.293211      4.050027
  C      -2.881680     -0.718640      1.462628
  C      -3.428698     -1.225296      0.294156
  O      -2.845559     -2.295515     -0.340328
  C      -9.812243      8.807853      5.107334
  C      -9.082042      7.860305      4.193680
  O      -9.530071      7.672719      3.026848
  C      -7.902386      7.153137      4.658372
  C      -7.351796      7.361935      5.945322
  C      -6.253041      6.655831      6.395725
  O      -5.731934      6.859015      7.650074
  C      -5.646820      5.660380      5.568258
  C      -4.575349      4.817823      6.011099
  O      -4.195770      3.831719      5.268248
  C      -3.781366      4.957299      7.269941
  C      -6.188668      5.457017      4.276031
  C      -7.277362      6.182376      3.811419
  O      -7.755921      5.937876      2.575523
  C     -11.551401      5.021015      3.766374
  C     -10.982734      5.162846      5.162565
  O     -11.516845      5.953915      5.945788
  C      -9.801903      4.357936      5.596247
  C      -9.352020      4.599064      6.905957
  C      -8.251359      3.952942      7.451235
  O      -7.869279      4.255060      8.710937
  C      -7.531084      3.003625      6.658831
  C      -6.333644      2.384789      7.210215
  O      -5.956079      2.646431      8.382371
  C      -5.520147      1.384379      6.382523
  C      -7.989321      2.749592      5.352110
  C      -9.094954      3.399526      4.813003
  O      -9.405763      3.036043      3.532326
  H      -3.884517     -2.246327     -2.635891
  H      -5.613747     -2.529071     -3.027225
  H      -4.865272     -3.197551     -1.529128
  H      -6.053951      0.919445     -0.016543
  H      -4.721194      2.287771      2.965617
  H      -1.920344     -0.756581      4.353459
  H      -0.834632      0.225555      3.354586
  H      -1.983060     -1.190447      1.868414
  H      -2.064958     -2.564196      0.176243
  H     -10.278666      8.240272      5.929830
  H      -9.137552      9.553779      5.552389
  H     -10.598338      9.317729      4.539054
  H      -7.815221      8.088589      6.615532
  H      -6.335910      7.447786      8.137475
  H      -3.418296      5.994515      7.395813
  H      -4.438932      4.760983      8.140970
  H      -5.751375      4.699503      3.628415
  H      -8.542946      6.583436      2.483513
  H     -10.806464      5.314415      3.006892
  H     -11.892499      3.990951      3.570249
  H     -12.407021      5.695799      3.666778
  H      -9.889158      5.336805      7.502760
  H      -7.047390      3.682433      8.865005
  H      -5.607791      1.628547      5.317810
  H      -5.999533      0.393143      6.522591
  H      -7.472735      2.044508      4.702302
  H     -10.036628      3.668619      3.146763
  N      -1.205277      3.795055      4.992145
  N      -0.435644      4.471529      4.550996
94
Coordinates from ORCA-job orca E -6714.794617386888
  N      -1.402808      1.111408      5.196421
  Mo     -2.745138      2.476479      5.896619
  N      -4.115756      1.331755      6.736645
  C      -3.811925      0.616263      7.969636
  C      -2.312562      0.395761      8.035358
  N      -1.619431      1.672776      7.680385
  C      -0.214731      1.433253      7.255792
  C      -0.231765      0.689954      5.929690
  C      -1.658668      2.629380      8.828624
  C      -1.711948      4.033612      8.254778
  N      -2.705735      3.996460      7.206579
  H       0.707567      0.889235      5.376219
  H      -0.256919     -0.407346      6.098460
  H       0.259851      2.417185      7.147346
  H       0.329061      0.872333      8.035465
  H      -1.977875      4.757675      9.042002
  H      -0.722330      4.337050      7.860372
  H      -2.583485      2.440089      9.387259
  H      -0.797273      2.447405      9.492420
  H      -4.325066     -0.363592      7.988649
  H      -4.175012      1.176541      8.849285
  H      -2.015918     -0.357387      7.296285
  H      -1.986556      0.058736      9.033716
  C      -4.885606     -2.344783     -2.222349
  C      -5.327926     -1.102687     -1.485386
  O      -6.284168     -0.449100     -1.911823
  C      -4.619792     -0.652243     -0.248894
  C      -5.181628      0.447515      0.424605
  C      -4.641345      0.977577      1.587617
  O      -5.262580      2.036728      2.163103
  C      -3.458911      0.388618      2.146647
  C      -2.891451      0.874990      3.356844
  O      -3.409434      1.892438      3.974489
  C      -1.699895      0.296744      4.046421
  C      -2.886767     -0.715842      1.461760
  C      -3.438963     -1.229087      0.298739
  O      -2.849002     -2.290563     -0.343146
  C      -9.811447      8.813433      5.105839
  C      -9.067642      7.880600      4.188191
  O      -9.513089      7.690498      3.020874
  C      -7.891575      7.170703      4.656964
  C      -7.357079      7.360504      5.953404
  C      -6.265426      6.645664      6.407261
  O      -5.756653      6.831497      7.669460
  C      -5.652563      5.658568      5.574548
  C      -4.582218      4.813811      6.017026
  O      -4.198759      3.831847      5.270105
  C      -3.790643      4.949215      7.278040
  C      -6.179102      5.473332      4.273088
  C      -7.256700      6.211957      3.803652
  O      -7.711947      5.997227      2.553677
  C     -11.549730      5.010052      3.760143
  C     -10.985243      5.149712      5.158298
  O     -11.511836      5.951515      5.935099
  C      -9.801064      4.350373      5.593721
  C      -9.346941      4.603899      6.899784
  C      -8.243720      3.964396      7.447807
  O      -7.858305      4.280899      8.703182
  C      -7.526343      3.006271      6.661800
  C      -6.329719      2.385575      7.214005
  O      -5.943840      2.654283      8.381919
  C      -5.519882      1.382705      6.385548
  C      -7.987722      2.742359      5.357965
  C      -9.095758      3.385844      4.816677
  O      -9.413314      3.006128      3.542229
  H      -3.877860     -2.206471     -2.641177
  H      -5.599587     -2.539463     -3.030252
  H      -4.821739     -3.209663     -1.547992
  H      -6.082303      0.895203      0.003208
  H      -4.725728      2.292067      2.959904
  H      -1.921775     -0.752470      4.349156
  H      -0.837235      0.229497      3.350407
  H      -1.981003     -1.179599      1.860615
  H      -2.057687     -2.547888      0.163329
  H     -10.276694      8.235132      5.920507
  H      -9.146114      9.561403      5.560168
  H     -10.599297      9.320297      4.538149
  H      -7.828108      8.078241      6.628273
  H      -6.364515      7.414486      8.159340
  H      -3.432253      5.987119      7.410770
  H      -4.448858      4.744359      8.147324
  H      -5.733715      4.725138      3.619371
  H      -8.481859      6.661898      2.455533
  H     -10.804003      5.308877      3.002576
  H     -11.886348      3.979406      3.560935
  H     -12.407670      5.683323      3.659901
  H      -9.883425      5.345567      7.491484
  H      -7.035184      3.710585      8.860804
  H      -5.610576      1.625939      5.320578
  H      -5.999553      0.391821      6.528891
  H      -7.472412      2.032249      4.712554
  H     -10.047206      3.633139      3.152092
  N      -1.210516      3.799730      4.991574
  N      -0.443172      4.479449      4.551123
94
Coordinates from ORCA-job orca E -6714.794666432495
  N      -1.399864      1.118952      5.192737
  Mo     -2.743832      2.480100      5.896630
  N      -4.111420      1.332341      6.736625
  C      -3.804697      0.615371      7.968325
  C      -2.304700      0.397822      8.031442
  N      -1.614236      1.676465      7.677539
  C      -0.209652      1.440233      7.250453
  C      -0.227400      0.698026      5.924090
  C      -1.653942      2.631223      8.826972
  C      -1.711414      4.035764      8.255514
  N      -2.706611      3.997796      7.208733
  H       0.711105      0.898835      5.369723
  H      -0.251304     -0.399275      6.092203
  H       0.262634      2.424726      7.141633
  H       0.336547      0.880099      8.028538
  H      -1.978200      4.757846      9.044172
  H      -0.723056      4.342091      7.860209
  H      -2.577231      2.439211      9.387018
  H      -0.790952      2.450539      9.488952
  H      -4.315791     -0.365652      7.986130
  H      -4.167922      1.173430      8.849433
  H      -2.007588     -0.353332      7.290779
  H      -1.976918      0.059809      9.028651
  C      -4.892917     -2.352540     -2.212654
  C      -5.357794     -1.129034     -1.457968
  O      -6.342225     -0.502711     -1.860312
  C      -4.642001     -0.668222     -0.230032
  C      -5.207182      0.427576      0.446897
  C      -4.658120      0.967662      1.600933
  O      -5.280981      2.024080      2.178385
  C      -3.465683      0.388846      2.150644
  C      -2.893085      0.879660      3.356485
  O      -3.410000      1.896956      3.974730
  C      -1.699374      0.303122      4.043849
  C      -2.890925     -0.711915      1.462434
  C      -3.449039     -1.231163      0.305063
  O      -2.852004     -2.283626     -0.344621
  C      -9.807499      8.827572      5.123249
  C      -9.060476      7.902672      4.200239
  O      -9.482268      7.748754      3.018920
  C      -7.894151      7.178486      4.671266
  C      -7.364095      7.357802      5.970873
  C      -6.273916      6.639468      6.422565
  O      -5.766936      6.816741      7.686751
  C      -5.658077      5.658917      5.584382
  C      -4.586355      4.813670      6.023643
  O      -4.201188      3.834633      5.273279
  C      -3.795128      4.946388      7.285234
  C      -6.182561      5.480842      4.280971
  C      -7.259786      6.221869      3.814280
  O      -7.718831      6.006267      2.565909
  C     -11.528218      5.010034      3.725705
  C     -10.974121      5.143545      5.128496
  O     -11.510546      5.937173      5.906148
  C      -9.791611      4.344988      5.569711
  C      -9.350284      4.592173      6.881678
  C      -8.249608      3.953845      7.436061
  O      -7.875625      4.266008      8.696347
  C      -7.522823      3.001503      6.651215
  C      -6.330132      2.379541      7.210354
  O      -5.952757      2.644344      8.381992
  C      -5.515243      1.378901      6.383839
  C      -7.971170      2.744488      5.341216
  C      -9.075858      3.387697      4.793292
  O      -9.379777      3.015095      3.513093
  H      -3.896953     -2.181373     -2.647621
  H      -5.615622     -2.561627     -3.009751
  H      -4.792117     -3.220619     -1.547024
  H      -6.115955      0.866522      0.033338
  H      -4.737306      2.285510      2.968202
  H      -1.920114     -0.745461      4.347798
  H      -0.838418      0.235766      3.345878
  H      -1.976815     -1.166537      1.852675
  H      -2.049517     -2.528402      0.150689
  H     -10.292282      8.240809      5.919486
  H      -9.140206      9.558643      5.601235
  H     -10.580113      9.354204      4.553097
  H      -7.835238      8.072838      6.648665
  H      -6.376805      7.393997      8.181265
  H      -3.440612      5.984831      7.423291
  H      -4.452953      4.734220      8.153623
  H      -5.737562      4.734261      3.624579
  H      -8.501240      6.657385      2.476739
  H     -10.779873      5.322751      2.975522
  H     -11.853921      3.978003      3.515966
  H     -12.392120      5.677301      3.624910
  H      -9.894951      5.328077      7.472726
  H      -7.051783      3.698069      8.857853
  H      -5.605064      1.622046      5.318680
  H      -5.991776      0.386264      6.526612
  H      -7.446793      2.040903      4.695879
  H     -10.010703      3.643661      3.120013
  N      -1.214157      3.809047      4.990291
  N      -0.448757      4.491954      4.550420
94
Coordinates from ORCA-job orca E -6714.794702111036
  N      -1.400164      1.113842      5.197279
  Mo     -2.739770      2.480417      5.899188
  N      -4.111044      1.337361      6.739961
  C      -3.807466      0.622410      7.973280
  C      -2.308309      0.399981      8.037914
  N      -1.613272      1.675469      7.681700
  C      -0.209462      1.433469      7.255498
  C      -0.229151      0.690269      5.929575
  C      -1.649383      2.632314      8.829653
  C      -1.702238      4.036345      8.255673
  N      -2.697828      4.000001      7.209203
  H       0.709931      0.887953      5.375235
  H      -0.256088     -0.406863      6.098389
  H       0.266684      2.416305      7.146318
  H       0.334328      0.871899      8.034429
  H      -1.966304      4.760791      9.043135
  H      -0.712921      4.338715      7.859584
  H      -2.573155      2.444234      9.390409
  H      -0.786703      2.449819      9.491639
  H      -4.321532     -0.356927      7.992891
  H      -4.169603      1.183417      8.852706
  H      -2.013317     -0.353934      7.299129
  H      -1.982215      0.062985      9.036108
  C      -4.909940     -2.339882     -2.211745
  C      -5.349214     -1.099306     -1.470215
  O      -6.326004     -0.462234     -1.874339
  C      -4.635003     -0.649436     -0.237242
  C      -5.195099      0.449172      0.439829
  C      -4.649557      0.979124      1.600163
  O      -5.270052      2.036451      2.179980
  C      -3.464392      0.391088      2.153477
  C      -2.892728      0.878485      3.360852
  O      -3.407053      1.897639      3.978270
  C      -1.700674      0.298677      4.048435
  C      -2.894977     -0.712493      1.465912
  C      -3.451185     -1.226159      0.305183
  O      -2.863475     -2.287233     -0.338648
  C      -9.815678      8.807148      5.135360
  C      -9.076890      7.874857      4.213363
  O      -9.521331      7.695328      3.043910
  C      -7.898086      7.165481      4.676135
  C      -7.355798      7.360133      5.968649
  C      -6.259169      6.649914      6.417399
  O      -5.744063      6.838949      7.676543
  C      -5.647450      5.663718      5.582831
  C      -4.575012      4.819850      6.022288
  O      -4.193716      3.837860      5.274191
  C      -3.781999      4.953808      7.282646
  C      -6.181210      5.473616      4.285007
  C      -7.266105      6.205317      3.821250
  O      -7.733535      5.977501      2.577913
  C     -11.532776      4.999662      3.714183
  C     -10.971802      5.147590      5.112740
  O     -11.511849      5.940373      5.889304
  C      -9.791714      4.347513      5.557737
  C      -9.351465      4.596265      6.869663
  C      -8.251733      3.957574      7.425440
  O      -7.877467      4.270365      8.685410
  C      -7.524621      3.004686      6.642542
  C      -6.331458      2.386755      7.204629
  O      -5.959522      2.653818      8.377398
  C      -5.514047      1.383712      6.383534
  C      -7.972439      2.744806      5.333098
  C      -9.076231      3.388345      4.783443
  O      -9.377279      3.017460      3.502245
  H      -3.906328     -2.198183     -2.638578
  H      -5.630408     -2.535927     -3.013850
  H      -4.838034     -3.205454     -1.538841
  H      -6.098781      0.895644      0.023309
  H      -4.732448      2.289273      2.976787
  H      -1.923736     -0.749915      4.352385
  H      -0.839485      0.229806      3.350589
  H      -1.987146     -1.176424      1.860942
  H      -2.069082     -2.543406      0.164007
  H     -10.279348      8.228753      5.950186
  H      -9.146751      9.552657      5.588870
  H     -10.604323      9.316941      4.571254
  H      -7.824843      8.077982      6.644725
  H      -6.352173      7.418491      8.169941
  H      -3.422814      5.991309      7.416366
  H      -4.439836      4.748063      8.152324
  H      -5.738875      4.723135      3.631419
  H      -8.516535      6.627984      2.486736
  H     -10.787107      5.301603      2.957727
  H     -11.862067      3.966296      3.517400
  H     -12.395425      5.667185      3.609749
  H      -9.895597      5.334173      7.459240
  H      -7.054053      3.702211      8.847254
  H      -5.600506      1.624199      5.317705
  H      -5.991432      0.391701      6.526826
  H      -7.448110      2.039788      4.689338
  H     -10.005609      3.647512      3.107735
  N      -1.205656      3.802967      4.993291
  N      -0.437255      4.482637      4.553586
94
Coordinates from ORCA-job orca E -6714.794724640931
  N      -1.400409      1.113301      5.195666
  Mo     -2.742901      2.477876      5.896072
  N      -4.113231      1.333047      6.735926
  C      -3.809452      0.618557      7.969484
  C      -2.310120      0.397834      8.035306
  N      -1.616898      1.674635      7.679905
  C      -0.212287      1.435174      7.255035
  C      -0.229502      0.691598      5.929157
  C      -1.655692      2.631535      8.827921
  C      -1.710596      4.035656      8.253693
  N      -2.704977      3.997513      7.206087
  H       0.709851      0.890422      5.375672
  H      -0.255059     -0.405614      6.098191
  H       0.261990      2.419203      7.146157
  H       0.331924      0.874695      8.034701
  H      -1.976600      4.759776      9.040827
  H      -0.721507      4.339762      7.858461
  H      -2.579628      2.441647      9.387832
  H      -0.793341      2.450540      9.490751
  H      -4.322830     -0.361113      7.989374
  H      -4.172444      1.179644      8.848558
  H      -2.013598     -0.355688      7.296589
  H      -1.984234      0.061141      9.033787
  C      -4.889593     -2.342502     -2.222460
  C      -5.334262     -1.104852     -1.479566
  O      -6.300055     -0.458752     -1.895876
  C      -4.623559     -0.654581     -0.244575
  C      -5.184026      0.445798      0.429181
  C      -4.642084      0.976195      1.591126
  O      -5.262126      2.036014      2.166909
  C      -3.459645      0.386977      2.149298
  C      -2.890718      0.875121      3.357904
  O      -3.407221      1.894093      3.974137
  C      -1.698916      0.296975      4.047220
  C      -2.889523     -0.718655      1.465086
  C      -3.442845     -1.232621      0.302955
  O      -2.855556     -2.296963     -0.336356
  C      -9.815553      8.808600      5.109768
  C      -9.073902      7.874380      4.191819
  O      -9.511411      7.696625      3.019518
  C      -7.898741      7.162696      4.660451
  C      -7.363221      7.353911      5.956318
  C      -6.269397      6.641794      6.409131
  O      -5.760344      6.828255      7.671148
  C      -5.654035      5.657301      5.575220
  C      -4.582386      4.813697      6.016933
  O      -4.198122      3.833043      5.268960
  C      -3.791961      4.948023      7.278861
  C      -6.181802      5.470252      4.274559
  C      -7.263783      6.203847      3.807126
  O      -7.725402      5.980436      2.560891
  C     -11.541357      5.019780      3.753525
  C     -10.977827      5.157689      5.152082
  O     -11.509213      5.953268      5.932003
  C      -9.794799      4.356667      5.587422
  C      -9.346653      4.601319      6.897271
  C      -8.244743      3.959355      7.445022
  O      -7.864023      4.267257      8.704070
  C      -7.523548      3.007182      6.655708
  C      -6.329355      2.384328      7.210336
  O      -5.948455      2.650166      8.380540
  C      -5.517197      1.382075      6.383292
  C      -7.978762      2.752090      5.347933
  C      -9.084407      3.399329      4.806145
  O      -9.393377      3.032358      3.525848
  H      -3.879608     -2.202750     -2.634853
  H      -5.599949     -2.531191     -3.034984
  H      -4.830289     -3.211995     -1.553460
  H      -6.085395      0.893131      0.008853
  H      -4.725711      2.290172      2.964259
  H      -1.921480     -0.751695      4.351847
  H      -0.836774      0.228157      3.350615
  H      -1.984312     -1.183742      1.864095
  H      -2.064148     -2.554360      0.170004
  H     -10.284335      8.231221      5.922911
  H      -9.147516      9.553160      5.566179
  H     -10.600409      9.319673      4.541485
  H      -7.834618      8.071287      6.631202
  H      -6.370795      7.406901      8.162763
  H      -3.435892      5.986216      7.414919
  H      -4.450801      4.739015      8.146751
  H      -5.736577      4.721514      3.621378
  H      -8.506694      6.632503      2.467673
  H     -10.796553      5.325254      2.997741
  H     -11.872643      3.988210      3.550351
  H     -12.402476      5.689378      3.655129
  H      -9.886827      5.337832      7.492235
  H      -7.041695      3.695783      8.860870
  H      -5.606791      1.624718      5.318229
  H      -5.995704      0.390679      6.526492
  H      -7.459419      2.047868      4.699319
  H     -10.022099      3.665116      3.136552
  N      -1.209567      3.802758      4.992055
  N      -0.442021      4.483647      4.553435
94
Coordinates from ORCA-job orca E -6714.794732983457
  N      -1.399779      1.116453      5.194470
  Mo     -2.741246      2.480687      5.897060
  N      -4.110837      1.335638      6.737627
  C      -3.805868      0.620398      7.970583
  C      -2.306406      0.399807      8.034725
  N      -1.613345      1.676626      7.679216
  C      -0.209268      1.437132      7.252502
  C      -0.228309      0.693832      5.926588
  C      -1.650661      2.632974      8.827627
  C      -1.706358      4.037146      8.254108
  N      -2.702106      3.999427      7.207823
  H       0.710609      0.892266      5.372200
  H      -0.254383     -0.403332      6.095477
  H       0.264969      2.420962      7.143067
  H       0.335879      0.876519      8.031281
  H      -1.971390      4.760923      9.041847
  H      -0.717765      4.341318      7.857682
  H      -2.573714      2.442905      9.388853
  H      -0.787314      2.451875      9.489085
  H      -4.319042     -0.359389      7.990182
  H      -4.168231      1.180805      8.850357
  H      -2.010613     -0.353232      7.295307
  H      -1.979593      0.062542      9.032633
  C      -4.897500     -2.342796     -2.216642
  C      -5.352395     -1.113752     -1.465500
  O      -6.331182     -0.480115     -1.870370
  C      -4.637855     -0.659355     -0.234335
  C      -5.198327      0.440350      0.440431
  C      -4.651768      0.974840      1.598284
  O      -5.271301      2.034633      2.174289
  C      -3.465537      0.388894      2.152402
  C      -2.893239      0.878611      3.358787
  O      -3.408012      1.897969      3.975595
  C      -1.700784      0.299940      4.046650
  C      -2.895930     -0.716275      1.467249
  C      -3.452769     -1.232885      0.308046
  O      -2.864461     -2.294990     -0.333815
  C      -9.813692      8.813714      5.126085
  C      -9.069452      7.885942      4.203797
  O      -9.505221      7.714106      3.029975
  C      -7.895019      7.171978      4.670571
  C      -7.360090      7.358590      5.967296
  C      -6.266580      6.644735      6.417997
  O      -5.757269      6.826941      7.680527
  C      -5.651566      5.662398      5.581343
  C      -4.580333      4.817114      6.021238
  O      -4.197103      3.837086      5.271779
  C      -3.789453      4.949442      7.283072
  C      -6.178823      5.479633      4.279805
  C      -7.259860      6.215768      3.814144
  O      -7.720710      5.996846      2.566872
  C     -11.531693      5.006856      3.725590
  C     -10.975390      5.145183      5.127020
  O     -11.511778      5.940015      5.904075
  C      -9.793480      4.346059      5.568772
  C      -9.352883      4.591747      6.881114
  C      -8.252046      3.953017      7.434781
  O      -7.878218      4.263762      8.695291
  C      -7.524310      3.002298      6.649155
  C      -6.330978      2.381836      7.208406
  O      -5.955692      2.645894      8.380927
  C      -5.514537      1.381428      6.383284
  C      -7.972546      2.745854      5.339125
  C      -9.077066      3.389877      4.791580
  O      -9.379196      3.020748      3.510138
  H      -3.891380     -2.189487     -2.633817
  H      -5.610408     -2.536180     -3.025985
  H      -4.824452     -3.214578     -1.551942
  H      -6.102685      0.884826      0.023342
  H      -4.731709      2.291497      2.968525
  H      -1.923880     -0.748180      4.351932
  H      -0.839813      0.230111      3.348769
  H      -1.987779     -1.178632      1.862770
  H      -2.068661     -2.548197      0.167879
  H     -10.282522      8.231197      5.935293
  H      -9.147208      9.556570      5.587261
  H     -10.598589      9.326719      4.559895
  H      -7.831498      8.073936      6.644415
  H      -6.368196      7.402955      8.174911
  H      -3.433736      5.987423      7.421305
  H      -4.448122      4.738052      8.150704
  H      -5.733845      4.732341      3.624522
  H      -8.502014      6.649223      2.475854
  H     -10.784829      5.318193      2.973843
  H     -11.856427      3.973981      3.518877
  H     -12.395968      5.672579      3.624227
  H      -9.897890      5.327110      7.472966
  H      -7.054136      3.695854      8.856153
  H      -5.603212      1.623589      5.317971
  H      -5.990709      0.388801      6.526096
  H      -7.447826      2.043195      4.693077
  H     -10.006952      3.652086      3.116859
  N      -1.209244      3.806388      4.991874
  N      -0.442038      4.487981      4.553375
94
Coordinates from ORCA-job orca E -6714.794738467563
  N      -1.399454      1.116015      5.194564
  Mo     -2.741067      2.480176      5.896655
  N      -4.110631      1.335254      6.737232
  C      -3.805804      0.620750      7.970665
  C      -2.306403      0.399990      8.034968
  N      -1.613289      1.676678      7.679198
  C      -0.209165      1.437065      7.252633
  C      -0.228045      0.693541      5.926899
  C      -1.650812      2.633312      8.827374
  C      -1.707217      4.037341      8.253583
  N      -2.702964      3.999011      7.207307
  H       0.710868      0.891911      5.372480
  H      -0.254148     -0.403604      6.095957
  H       0.265066      2.420819      7.142998
  H       0.335943      0.876697      8.031543
  H      -1.972524      4.761203      9.041150
  H      -0.718772      4.341806      7.857047
  H      -2.573634      2.442941      9.388864
  H      -0.787223      2.452766      9.488681
  H      -4.319177     -0.358952      7.990961
  H      -4.168077      1.181818      8.850100
  H      -2.010618     -0.353290      7.295819
  H      -1.979745      0.062997      9.033001
  C      -4.893766     -2.340762     -2.220182
  C      -5.351858     -1.115047     -1.465412
  O      -6.335372     -0.485807     -1.865688
  C      -4.637443     -0.660962     -0.234139
  C      -5.198018      0.438659      0.440805
  C      -4.651384      0.973490      1.598391
  O      -5.270816      2.033279      2.174350
  C      -3.465144      0.387560      2.152721
  C      -2.892845      0.877623      3.358910
  O      -3.407306      1.897502      3.974986
  C      -1.700481      0.299099      4.046973
  C      -2.895727     -0.717868      1.467778
  C      -3.452488     -1.234595      0.308563
  O      -2.864514     -2.297263     -0.332563
  C      -9.814851      8.812034      5.123129
  C      -9.070284      7.884323      4.201045
  O      -9.504502      7.713987      3.026418
  C      -7.896393      7.169829      4.668548
  C      -7.363196      7.355325      5.966111
  C      -6.269974      6.641417      6.417459
  O      -5.762213      6.822546      7.680765
  C      -5.653378      5.660305      5.580507
  C      -4.581789      4.815466      6.020682
  O      -4.197324      3.836245      5.270775
  C      -3.791723      4.947491      7.283130
  C      -6.179102      5.478370      4.278271
  C      -7.259955      6.214491      3.812018
  O      -7.719097      5.996566      2.563981
  C     -11.534382      5.009887      3.731647
  C     -10.973793      5.150224      5.131111
  O     -11.511369      5.941843      5.910535
  C      -9.791239      4.350902      5.570878
  C      -9.349887      4.594825      6.883298
  C      -8.248969      3.955009      7.435494
  O      -7.874169      4.263535      8.696314
  C      -7.522364      3.004774      6.648495
  C      -6.329950      2.382665      7.207683
  O      -5.954854      2.646607      8.380258
  C      -5.514305      1.381225      6.382957
  C      -7.970827      2.750551      5.338117
  C      -9.075186      3.395957      4.791839
  O      -9.377634      3.029232      3.509771
  H      -3.886782     -2.184978     -2.634205
  H      -5.604796     -2.532203     -3.031735
  H      -4.821456     -3.214930     -1.558499
  H      -6.102486      0.882967      0.023720
  H      -4.731312      2.289833      2.968717
  H      -1.923586     -0.748873      4.352679
  H      -0.839471      0.228985      3.349209
  H      -1.987756     -1.180410      1.863475
  H      -2.068796     -2.550358      0.169360
  H     -10.283817      8.229646      5.932201
  H      -9.148398      9.554907      5.584376
  H     -10.599634      9.324986      4.556692
  H      -7.835714      8.069878      6.643301
  H      -6.374213      7.397244      8.175219
  H      -3.437545      5.985751      7.422909
  H      -4.450699      4.734004      8.150088
  H      -5.732932      4.731945      3.622778
  H      -8.500715      6.648725      2.472696
  H     -10.790987      5.323828      2.977536
  H     -11.856233      3.975931      3.525945
  H     -12.401152      5.672879      3.633085
  H      -9.894518      5.329301      7.476507
  H      -7.050653      3.694551      8.855916
  H      -5.602903      1.622765      5.317503
  H      -5.990867      0.388851      6.526501
  H      -7.446595      2.048691      4.690852
  H     -10.004143      3.662249      3.117134
  N      -1.209387      3.806297      4.991802
  N      -0.442232      4.488322      4.553912
94
Coordinates from ORCA-job orca E -6714.794744739045
  N      -1.399541      1.115732      5.194917
  Mo     -2.740183      2.480608      5.897150
  N      -4.109440      1.336472      6.739160
  C      -3.804229      0.623464      7.973302
  C      -2.304944      0.401947      8.036970
  N      -1.611428      1.677925      7.679613
  C      -0.207769      1.437278      7.252161
  C      -0.227913      0.693048      5.926853
  C      -1.647481      2.635509      8.827090
  C      -1.704456      4.039123      8.252091
  N      -2.701329      4.000090      7.206940
  H       0.710717      0.890588      5.371730
  H      -0.254513     -0.403983      6.096491
  H       0.266899      2.420751      7.141674
  H       0.337647      0.877099      8.030990
  H      -1.968654      4.763827      9.039257
  H      -0.716420      4.342984      7.854068
  H      -2.569550      2.445556      9.389987
  H      -0.783007      2.455518      9.487400
  H      -4.318139     -0.355891      7.995239
  H      -4.165708      1.185834      8.852176
  H      -2.010007     -0.352225      7.298373
  H      -1.977880      0.065683      9.035124
  C      -4.893801     -2.332411     -2.225010
  C      -5.356056     -1.112487     -1.463581
  O      -6.342410     -0.485110     -1.859842
  C      -4.641066     -0.660342     -0.231914
  C      -5.200025      0.440232      0.443001
  C      -4.652947      0.973860      1.600879
  O      -5.270962      2.034709      2.176773
  C      -3.467835      0.386370      2.155350
  C      -2.894521      0.876871      3.360799
  O      -3.407907      1.897596      3.976313
  C      -1.701834      0.298161      4.048163
  C      -2.900579     -0.720442      1.471116
  C      -3.457840     -1.236871      0.312024
  O      -2.873259     -2.302854     -0.326536
  C      -9.816193      8.809423      5.125852
  C      -9.073446      7.880148      4.203975
  O      -9.509777      7.707823      3.030374
  C      -7.897932      7.167480      4.670283
  C      -7.363211      7.354981      5.966982
  C      -6.269006      6.642314      6.417878
  O      -5.760415      6.824719      7.680664
  C      -5.652605      5.660920      5.581099
  C      -4.580956      4.816070      6.021132
  O      -4.197093      3.836828      5.271121
  C      -3.790787      4.947812      7.283568
  C      -6.179371      5.477534      4.279532
  C      -7.261665      6.211969      3.813852
  O      -7.722494      5.991813      2.566772
  C     -11.531813      5.007625      3.725824
  C     -10.971612      5.149628      5.125223
  O     -11.507492      5.944401      5.902737
  C      -9.789481      4.350394      5.566225
  C      -9.350113      4.593318      6.879465
  C      -8.249953      3.953061      7.432639
  O      -7.877049      4.260030      8.694391
  C      -7.522057      3.003697      6.645988
  C      -6.330411      2.381973      7.206978
  O      -5.957171      2.646945      8.379936
  C      -5.513099      1.380342      6.384207
  C      -7.968373      2.750570      5.334681
  C      -9.071738      3.396705      4.787224
  O      -9.370875      3.032953      3.503550
  H      -3.882363     -2.176569     -2.627561
  H      -5.597823     -2.515217     -3.044546
  H      -4.830719     -3.212354     -1.569862
  H      -6.103864      0.885680      0.025790
  H      -4.732034      2.290175      2.971850
  H      -1.925127     -0.749615      4.354872
  H      -0.841430      0.227251      3.349671
  H      -1.994094     -1.185338      1.867811
  H      -2.079032     -2.558117      0.176712
  H     -10.280796      8.229041      5.938790
  H      -9.149052      9.555070      5.581858
  H     -10.604111      9.319127      4.560680
  H      -7.835610      8.069742      6.643972
  H      -6.373007      7.398318      8.175479
  H      -3.437341      5.986144      7.424451
  H      -4.449797      4.732823      8.150170
  H      -5.733431      4.730663      3.624395
  H      -8.505606      6.642436      2.475946
  H     -10.788149      5.321269      2.971943
  H     -11.853018      3.973441      3.520761
  H     -12.398639      5.670275      3.626281
  H      -9.895846      5.327098      7.472642
  H      -7.054214      3.690304      8.854795
  H      -5.601289      1.620016      5.318389
  H      -5.988528      0.387652      6.529009
  H      -7.442857      2.049742      4.687378
  H      -9.994006      3.668479      3.109677
  N      -1.208871      3.806141      4.991771
  N      -0.441330      4.488196      4.554518
94
Coordinates from ORCA-job orca E -6714.794752493171
  N      -1.399780      1.115612      5.194283
  Mo     -2.740008      2.480742      5.896284
  N      -4.108753      1.337081      6.739577
  C      -3.802969      0.625509      7.974422
  C      -2.303733      0.403692      8.037637
  N      -1.610270      1.679344      7.678988
  C      -0.206933      1.438279      7.250788
  C      -0.228027      0.692939      5.926081
  C      -1.645437      2.637938      8.825754
  C      -1.703719      4.041075      8.249391
  N      -2.701587      4.000785      7.205257
  H       0.710427      0.889540      5.370355
  H      -0.255133     -0.403963      6.096598
  H       0.267661      2.421775      7.139173
  H       0.339088      0.878724      8.029749
  H      -1.967095      4.766641      9.036040
  H      -0.716238      4.344649      7.849817
  H      -2.566636      2.447871      9.390036
  H      -0.780006      2.459044      9.485113
  H      -4.317316     -0.353533      7.998065
  H      -4.163775      1.189142      8.852748
  H      -2.009305     -0.351156      7.299476
  H      -1.976262      0.068065      9.035916
  C      -4.885245     -2.324735     -2.234385
  C      -5.358551     -1.116100     -1.462038
  O      -6.352401     -0.495985     -1.851072
  C      -4.643686     -0.664364     -0.230061
  C      -5.201434      0.437652      0.443535
  C      -4.654101      0.972121      1.600900
  O      -5.270295      2.035328      2.174508
  C      -3.470164      0.383626      2.156783
  C      -2.896065      0.875450      3.361403
  O      -3.408610      1.897268      3.975863
  C      -1.703343      0.296794      4.048744
  C      -2.904907     -0.725628      1.474835
  C      -3.462365     -1.242819      0.316116
  O      -2.881143     -2.313318     -0.318022
  C      -9.817973      8.807777      5.124319
  C      -9.073922      7.879757      4.202206
  O      -9.509125      7.707903      3.028120
  C      -7.898295      7.167426      4.668843
  C      -7.365561      7.353011      5.966647
  C      -6.271571      6.640135      6.417790
  O      -5.765151      6.820177      7.681794
  C      -5.653429      5.660771      5.579954
  C      -4.582177      4.815343      6.020021
  O      -4.197980      3.836894      5.269427
  C      -3.793210      4.945942      7.283330
  C      -6.178095      5.479589      4.277286
  C      -7.260241      6.214209      3.811473
  O      -7.719329      5.996471      2.563337
  C     -11.531146      5.009094      3.728645
  C     -10.970433      5.151407      5.127779
  O     -11.506439      5.945772      5.905748
  C      -9.788035      4.352290      5.568255
  C      -9.349782      4.592968      6.882208
  C      -8.249763      3.952097      7.435037
  O      -7.877669      4.257867      8.697228
  C      -7.521135      3.003860      6.647448
  C      -6.330338      2.380421      7.208376
  O      -5.958348      2.642016      8.382586
  C      -5.512717      1.379610      6.385083
  C      -7.966326      2.753239      5.335261
  C      -9.069087      3.400556      4.787993
  O      -9.366662      3.039817      3.503110
  H      -3.868253     -2.164501     -2.620550
  H      -5.578762     -2.497223     -3.064901
  H      -4.831482     -3.213200     -1.589759
  H      -6.104503      0.883614      0.025280
  H      -4.731337      2.291431      2.969371
  H      -1.927208     -0.750476      4.357029
  H      -0.843378      0.224384      3.349870
  H      -2.000390     -1.192551      1.873523
  H      -2.088603     -2.569924      0.187081
  H     -10.279334      8.227099      5.939039
  H      -9.151932      9.555925      5.577972
  H     -10.608278      9.314596      4.559872
  H      -7.839387      8.066255      6.644204
  H      -6.379874      7.390757      8.177508
  H      -3.442186      5.984507      7.427630
  H      -4.452859      4.726723      8.148357
  H      -5.730797      4.734258      3.621463
  H      -8.502900      6.646670      2.472950
  H     -10.789891      5.329608      2.975231
  H     -11.845715      3.973496      3.520725
  H     -12.401706      5.666945      3.631445
  H      -9.896123      5.325646      7.476255
  H      -7.054044      3.688881      8.857135
  H      -5.601462      1.618725      5.319242
  H      -5.987129      0.386581      6.530556
  H      -7.440197      2.053833      4.686913
  H      -9.985834      3.678696      3.108540
  N      -1.209333      3.806314      4.990980
  N      -0.441591      4.488994      4.555159
94
Coordinates from ORCA-job orca E -6714.794755296371
  N      -1.400795      1.115971      5.193505
  Mo     -2.739666      2.481593      5.896053
  N      -4.106625      1.338775      6.743127
  C      -3.798496      0.629777      7.978984
  C      -2.299200      0.407954      8.039912
  N      -1.606333      1.683008      7.678123
  C      -0.203931      1.441142      7.247280
  C      -0.227950      0.693655      5.923834
  C      -1.639157      2.643444      8.823494
  C      -1.700269      4.045526      8.244806
  N      -2.700850      4.002860      7.203407
  H       0.709554      0.888808      5.365982
  H      -0.255512     -0.402977      6.096088
  H       0.270519      2.424424      7.132960
  H       0.343833      0.882859      8.025962
  H      -1.961610      4.772587      9.030736
  H      -0.714095      4.348571      7.841687
  H      -2.558406      2.453273      9.390863
  H      -0.771543      2.466598      9.480531
  H      -4.313046     -0.349056      8.005817
  H      -4.157687      1.195256      8.856785
  H      -2.006145     -0.348010      7.302342
  H      -1.970038      0.073663      9.038089
  C      -4.874066     -2.308711     -2.249092
  C      -5.371464     -1.125383     -1.453102
  O      -6.384115     -0.524762     -1.823892
  C      -4.655277     -0.672651     -0.222208
  C      -5.212526      0.429638      0.451415
  C      -4.662869      0.966886      1.606333
  O      -5.277714      2.031579      2.178476
  C      -3.477758      0.379396      2.161307
  C      -2.900865      0.873559      3.363716
  O      -3.411558      1.896883      3.977052
  C      -1.707234      0.295350      4.049855
  C      -2.914535     -0.731868      1.480890
  C      -3.473756     -1.250771      0.323715
  O      -2.895799     -2.325179     -0.306776
  C      -9.816562      8.811514      5.125425
  C      -9.069384      7.887925      4.201394
  O      -9.500760      7.721077      3.025195
  C      -7.895585      7.173044      4.668930
  C      -7.367296      7.352985      5.969300
  C      -6.274980      6.637867      6.420999
  O      -5.772337      6.812400      7.687283
  C      -5.654661      5.661664      5.581166
  C      -4.584269      4.814750      6.021016
  O      -4.199865      3.837523      5.269177
  C      -3.796048      4.943721      7.285035
  C      -6.175076      5.485864      4.276114
  C      -7.255005      6.223371      3.809559
  O      -7.709240      6.012205      2.558598
  C     -11.527718      5.003196      3.722143
  C     -10.968107      5.146863      5.121548
  O     -11.505189      5.941352      5.898634
  C      -9.785241      4.349188      5.563529
  C      -9.352129      4.586682      6.879741
  C      -8.253553      3.945356      7.434955
  O      -7.887744      4.246837      8.699988
  C      -7.520774      3.000131      6.647368
  C      -6.331355      2.376411      7.210748
  O      -5.960325      2.639618      8.385026
  C      -5.510979      1.376703      6.388894
  C      -7.960786      2.752921      5.332737
  C      -9.061994      3.400799      4.783148
  O      -9.354231      3.043607      3.495963
  H      -3.851619     -2.132542     -2.612847
  H      -5.553325     -2.466929     -3.094085
  H      -4.825044     -3.212464     -1.625318
  H      -6.116740      0.874211      0.034121
  H      -4.737573      2.289152      2.972034
  H      -1.931229     -0.751095      4.360533
  H      -0.848667      0.221071      3.349542
  H      -2.010656     -1.199578      1.879888
  H      -2.103298     -2.581567      0.198439
  H     -10.275837      8.228040      5.939315
  H      -9.152404      9.560828      5.579928
  H     -10.608389      9.316972      4.562050
  H      -7.843123      8.063730      6.648126
  H      -6.389686      7.378891      8.184571
  H      -3.448905      5.982701      7.434278
  H      -4.455791      4.717831      8.148370
  H      -5.725728      4.743161      3.618679
  H      -8.491751      6.663810      2.468361
  H     -10.789615      5.334888      2.970197
  H     -11.830758      3.965189      3.509819
  H     -12.404631      5.652978      3.627212
  H      -9.902015      5.316407      7.474092
  H      -7.066007      3.675704      8.862637
  H      -5.600580      1.613075      5.322520
  H      -5.982230      0.382529      6.536898
  H      -7.431093      2.056629      4.683915
  H      -9.966790      3.687008      3.098477
  N      -1.211181      3.806975      4.988637
  N      -0.443701      4.490724      4.554024
94
Coordinates from ORCA-job orca E -6714.794758710710
  N      -1.401131      1.115430      5.193884
  Mo     -2.739984      2.481126      5.896396
  N      -4.106901      1.338543      6.743797
  C      -3.798773      0.629501      7.979605
  C      -2.299464      0.407670      8.040372
  N      -1.606560      1.682643      7.678407
  C      -0.204179      1.440631      7.247567
  C      -0.228152      0.693339      5.924069
  C      -1.639484      2.643149      8.823669
  C      -1.700097      4.045175      8.244926
  N      -2.700582      4.002763      7.203450
  H       0.709279      0.888736      5.366178
  H      -0.255471     -0.403301      6.096221
  H       0.270463      2.423722      7.133432
  H       0.343371      0.882166      8.026135
  H      -1.961265      4.772361      9.030782
  H      -0.713783      4.347867      7.841890
  H      -2.559014      2.453249      9.390668
  H      -0.772164      2.466064      9.481018
  H      -4.313287     -0.349391      8.006380
  H      -4.157942      1.194911      8.857499
  H      -2.006500     -0.348315      7.302818
  H      -1.970218      0.073450      9.038510
  C      -4.872068     -2.306537     -2.250520
  C      -5.372717     -1.126284     -1.451878
  O      -6.387620     -0.528207     -1.820564
  C      -4.656360     -0.673173     -0.221290
  C      -5.214292      0.428288      0.453172
  C      -4.664126      0.965698      1.607741
  O      -5.279410      2.029629      2.180719
  C      -3.478064      0.379083      2.161612
  C      -2.901075      0.873093      3.363991
  O      -3.412187      1.895962      3.977691
  C      -1.707051      0.295332      4.049732
  C      -2.914261     -0.731329      1.480338
  C      -3.473778     -1.250251      0.323348
  O      -2.895123     -2.323408     -0.308570
  C      -9.816455      8.811311      5.125666
  C      -9.069874      7.887152      4.201768
  O      -9.501302      7.720555      3.025558
  C      -7.896238      7.171985      4.669314
  C      -7.367334      7.352690      5.969315
  C      -6.274922      6.637723      6.421031
  O      -5.771749      6.812957      7.686991
  C      -5.654971      5.660957      5.581536
  C      -4.584350      4.814359      6.021430
  O      -4.200027      3.836720      5.269917
  C      -3.795763      4.943706      7.285202
  C      -6.176171      5.484169      4.276910
  C      -7.256305      6.221402      3.810377
  O      -7.711342      6.009009      2.559891
  C     -11.528347      5.002864      3.721805
  C     -10.968482      5.146539      5.121107
  O     -11.504833      5.941770      5.897870
  C      -9.785015      4.349614      5.562799
  C      -9.351384      4.587989      6.878708
  C      -8.252151      3.947614      7.433667
  O      -7.884440      4.251361      8.697642
  C      -7.519913      3.001735      6.646474
  C      -6.331068      2.377574      7.210470
  O      -5.963012      2.637760      8.386313
  C      -5.511122      1.376874      6.389384
  C      -7.959941      2.754171      5.331915
  C      -9.061394      3.401596      4.782337
  O      -9.353598      3.044113      3.495198
  H      -3.850534     -2.126692     -2.614991
  H      -5.551736     -2.465641     -3.095112
  H      -4.819832     -3.211151     -1.628214
  H      -6.119240      0.872228      0.036767
  H      -4.738482      2.287619      2.973581
  H      -1.930139     -0.751472      4.359795
  H      -0.848511      0.222053      3.349278
  H      -2.009603     -1.198355      1.878510
  H      -2.101858     -2.579281      0.195815
  H     -10.276031      8.228327      5.939523
  H      -9.151860      9.560275      5.580109
  H     -10.607992      9.317164      4.562199
  H      -7.842793      8.063932      6.647871
  H      -6.388346      7.380543      8.183835
  H      -3.448580      5.982802      7.433932
  H      -4.455246      4.718199      8.148950
  H      -5.727225      4.740889      3.619761
  H      -8.493754      6.660642      2.469450
  H     -10.790253      5.334066      2.969604
  H     -11.831760      3.964951      3.509763
  H     -12.405172      5.652930      3.626915
  H      -9.900990      5.318089      7.472794
  H      -7.060186      3.683534      8.858745
  H      -5.600279      1.612745      5.322865
  H      -5.982964      0.382994      6.537716
  H      -7.430303      2.057704      4.683280
  H      -9.966583      3.687092      3.097641
  N      -1.211200      3.806124      4.988425
  N      -0.443617      4.489601      4.553485
94
Coordinates from ORCA-job orca E -6714.794759857149
  N      -1.401832      1.114359      5.194397
  Mo     -2.740576      2.480603      5.896501
  N      -4.107932      1.338268      6.743831
  C      -3.800129      0.628916      7.979489
  C      -2.300823      0.407031      8.040596
  N      -1.607669      1.681918      7.678710
  C      -0.205225      1.439633      7.248312
  C      -0.229008      0.692280      5.924783
  C      -1.640719      2.642430      8.823947
  C      -1.700274      4.044480      8.245170
  N      -2.700460      4.002515      7.203390
  H       0.708556      0.887663      5.367097
  H      -0.256306     -0.404364      6.096962
  H       0.269719      2.422649      7.134317
  H       0.341951      0.880987      8.027089
  H      -1.961353      4.771760      9.030981
  H      -0.713649      4.346714      7.842514
  H      -2.560774      2.453073      9.390297
  H      -0.773945      2.464819      9.481881
  H      -4.314569     -0.350009      8.005761
  H      -4.159561      1.194012      8.857463
  H      -2.007748     -0.349012      7.303134
  H      -1.971790      0.072850      9.038836
  C      -4.872680     -2.308774     -2.249157
  C      -5.368219     -1.122844     -1.455828
  O      -6.378961     -0.520326     -1.828605
  C      -4.652640     -0.670418     -0.224487
  C      -5.210429      0.431294      0.449564
  C      -4.661292      0.967507      1.605235
  O      -5.276338      2.031730      2.178006
  C      -3.476359      0.379794      2.160097
  C      -2.900484      0.872845      3.363412
  O      -3.412403      1.895038      3.977758
  C      -1.706802      0.294889      4.049615
  C      -2.912281     -0.730516      1.478829
  C      -3.471033     -1.248533      0.321075
  O      -2.892340     -2.321619     -0.311074
  C      -9.816504      8.811372      5.126336
  C      -9.071465      7.885124      4.203233
  O      -9.504680      7.716285      3.028024
  C      -7.897186      7.170786      4.670239
  C      -7.365827      7.353836      5.968923
  C      -6.272834      6.639395      6.420047
  O      -5.767506      6.816889      7.684841
  C      -5.654615      5.660879      5.581312
  C      -4.583728      4.814651      6.021017
  O      -4.200077      3.836160      5.270209
  C      -3.794181      4.945077      7.284041
  C      -6.178214      5.481911      4.277910
  C      -7.259081      6.218392      3.812030
  O      -7.716964      6.003285      2.562997
  C     -11.528705      5.002738      3.722283
  C     -10.968305      5.147962      5.121240
  O     -11.505144      5.943123      5.897753
  C      -9.785686      4.350189      5.563724
  C      -9.350814      4.590440      6.878867
  C      -8.251841      3.949891      7.434196
  O      -7.883313      4.255257      8.697503
  C      -7.520806      3.002252      6.647930
  C      -6.331243      2.378664      7.211264
  O      -5.961025      2.640591      8.386015
  C      -5.512146      1.377665      6.389759
  C      -7.962397      2.752509      5.334322
  C      -9.063900      3.399722      4.784578
  O      -9.357731      3.039914      3.498469
  H      -3.851484     -2.133775     -2.616980
  H      -5.554390     -2.470092     -3.091637
  H      -4.821807     -3.210257     -1.622272
  H      -6.114484      0.876271      0.032353
  H      -4.735784      2.289201      2.971319
  H      -1.929837     -0.752203      4.358811
  H      -0.847795      0.222309      3.349609
  H      -2.008214     -1.198078      1.877701
  H      -2.100155     -2.578799      0.194304
  H     -10.276700      8.229760      5.940947
  H      -9.150995      9.560007      5.579947
  H     -10.607549      9.317637      4.562551
  H      -7.839912      8.066407      6.647047
  H      -6.382359      7.386979      8.181046
  H      -3.445415      5.984045      7.430305
  H      -4.453191      4.722506      8.148830
  H      -5.730790      4.737247      3.621362
  H      -8.499460      6.654693      2.472815
  H     -10.789998      5.330257      2.969178
  H     -11.834869      3.965089      3.512634
  H     -12.404030      5.654539      3.626209
  H      -9.899139      5.322331      7.472002
  H      -7.059700      3.686687      8.859286
  H      -5.601506      1.614019      5.323370
  H      -5.984667      0.384090      6.537812
  H      -7.434000      2.054217      4.686620
  H      -9.971620      3.681929      3.100775
  N      -1.211086      3.804571      4.988422
  N      -0.443308      4.487377      4.552754
94
Coordinates from ORCA-job orca E -6714.794760223249
  N      -1.402714      1.113082      5.194945
  Mo     -2.741088      2.479995      5.896546
  N      -4.108502      1.338289      6.744762
  C      -3.800546      0.629353      7.980608
  C      -2.301250      0.407341      8.041554
  N      -1.607979      1.681969      7.678948
  C      -0.205646      1.439204      7.248472
  C      -0.229775      0.691251      5.925257
  C      -1.640762      2.643034      8.823735
  C      -1.699933      4.044813      8.244281
  N      -2.700305      4.002646      7.202685
  H       0.707686      0.886337      5.367274
  H      -0.257087     -0.405332      6.097918
  H       0.269542      2.422058      7.133974
  H       0.341498      0.880754      8.027435
  H      -1.960594      4.772590      9.029774
  H      -0.713271      4.346480      7.841294
  H      -2.560921      2.454209      9.390092
  H      -0.774077      2.465456      9.481804
  H      -4.315034     -0.349544      8.007276
  H      -4.159821      1.194738      8.858467
  H      -2.008396     -0.349078      7.304388
  H      -1.972076      0.073589      9.039897
  C      -4.868636     -2.305445     -2.253516
  C      -5.366537     -1.122237     -1.457596
  O      -6.379182     -0.521727     -1.828426
  C      -4.651566     -0.670449     -0.225610
  C      -5.210288      0.430340      0.449140
  C      -4.661910      0.966047      1.605424
  O      -5.278060      2.029183      2.178999
  C      -3.476772      0.378593      2.160264
  C      -2.901208      0.871391      3.363836
  O      -3.413241      1.893543      3.978168
  C      -1.707435      0.293659      4.050063
  C      -2.911885     -0.731043      1.478477
  C      -3.469917     -1.248380      0.320062
  O      -2.890479     -2.320889     -0.312451
  C      -9.815938      8.811508      5.124259
  C      -9.071127      7.884778      4.201416
  O      -9.504682      7.715417      3.026419
  C      -7.896901      7.170426      4.668613
  C      -7.365370      7.354041      5.967139
  C      -6.272532      6.639560      6.418588
  O      -5.767117      6.817607      7.683267
  C      -5.654629      5.660396      5.580387
  C      -4.583780      4.814330      6.020408
  O      -4.200391      3.835318      5.270134
  C      -3.793808      4.945436      7.283109
  C      -6.178412      5.480812      4.277143
  C      -7.259080      6.217350      3.810909
  O      -7.717005      6.001664      2.561998
  C     -11.529919      5.003250      3.725196
  C     -10.969214      5.148416      5.124034
  O     -11.505197      5.944318      5.900344
  C      -9.786451      4.350634      5.566180
  C      -9.350780      4.591386      6.880958
  C      -8.251704      3.950750      7.435997
  O      -7.882574      4.256300      8.699073
  C      -7.521277      3.002693      6.649707
  C      -6.331358      2.379345      7.212599
  O      -5.960248      2.642099      8.386863
  C      -5.512795      1.377894      6.391102
  C      -7.963669      2.752423      5.336480
  C      -9.065360      3.399613      4.787073
  O      -9.360109      3.039156      3.501349
  H      -3.847064     -2.128906     -2.619470
  H      -5.549184     -2.465303     -3.097227
  H      -4.818144     -3.208460     -1.628798
  H      -6.114549      0.875032      0.032078
  H      -4.738342      2.285932      2.973145
  H      -1.930150     -0.753533      4.359116
  H      -0.848382      0.221403      3.350073
  H      -2.007776     -1.198393      1.877400
  H      -2.098717     -2.578315      0.193434
  H     -10.276449      8.230190      5.938953
  H      -9.150273      9.560022      5.577830
  H     -10.606747      9.317927      4.560286
  H      -7.839261      8.067072      6.644924
  H      -6.381381      7.388869      8.178878
  H      -3.444804      5.984451      7.428458
  H      -4.452500      4.723712      8.148330
  H      -5.731212      4.735701      3.620956
  H      -8.499107      6.653480      2.471311
  H     -10.791241      5.330370      2.971879
  H     -11.836454      3.965664      3.515705
  H     -12.405017      5.655359      3.629253
  H      -9.898610      5.323645      7.474085
  H      -7.059267      3.687286      8.860781
  H      -5.602462      1.613903      5.324649
  H      -5.985499      0.384474      6.539669
  H      -7.435768      2.053734      4.688799
  H      -9.973764      3.681347      3.103576
  N      -1.211348      3.802899      4.987605
  N      -0.443474      4.485268      4.551440
