93
Coordinates from ORCA-job orca E -6255.289033092297
  N      -2.599962      4.399255      7.346714
  Mo     -2.244497      2.859244      6.154403
  N      -2.451401      1.464545      7.523192
  C      -1.380160      1.273427      8.475534
  C      -0.651260      2.595688      8.722294
  N      -0.376325      3.269451      7.445224
  C      -0.256771      4.718721      7.637455
  C      -1.645202      5.286000      7.945468
  C       0.832768      2.744971      6.801810
  C       0.533865      2.695641      5.296203
  N      -0.726226      2.013444      5.159393
  H      -1.737151      6.308600      7.539852
  H      -1.816074      5.360364      9.034066
  H       0.110561      5.151875      6.704239
  H       0.454481      4.949290      8.440981
  H       1.349722      2.197849      4.760105
  H       0.451911      3.718865      4.904315
  H       1.011105      1.722813      7.144528
  H       1.710793      3.357291      7.029658
  H      -1.754430      0.903203      9.440835
  H      -0.668450      0.517594      8.095722
  H      -1.310113      3.233539      9.315019
  H       0.276544      2.430607      9.283566
  C      -3.971773      4.726618      7.584380
  C      -4.727517      3.938551      6.568820
  C      -5.974842      4.192833      6.148260
  C      -6.634081      3.542740      5.041935
  N      -5.847122      2.997135      4.095086
  C      -6.438812      2.482707      3.023154
  N      -7.704808      2.494177      2.720331
  C      -8.545245      3.010136      3.658397
  C      -9.925599      3.002972      3.408620
  C     -10.798732      3.490716      4.349602
  C     -10.320891      3.995811      5.561725
  C      -8.973594      4.022471      5.826964
  C      -8.050823      3.548533      4.879178
  C      -0.642713      0.723183      4.495792
  C      -1.398653     -0.368234      5.187232
  C      -2.341643     -1.177862      4.668926
  C      -2.976848     -1.122369      3.373548
  N      -2.927822      0.026421      2.677128
  C      -3.642877      0.111513      1.562169
  N      -4.434062     -0.786008      1.047069
  C      -4.474514     -1.990470      1.677468
  C      -5.278404     -3.006685      1.137097
  C      -5.312644     -4.243793      1.729430
  C      -4.542225     -4.502392      2.867597
  C      -3.758538     -3.520928      3.423492
  C      -3.716693     -2.234798      2.858364
  C      -3.559269      0.547970      7.717601
  C      -4.766598      1.253441      8.259682
  C      -6.010727      1.271074      7.749919
  C      -6.507376      0.689792      6.524154
  N      -5.630709      0.271991      5.598084
  C      -6.109546     -0.159046      4.436080
  N      -7.352134     -0.348299      4.096631
  C      -8.285024      0.018098      5.015769
  C      -9.641585     -0.153466      4.696703
  C     -10.614376      0.225485      5.587068
  C     -10.259644      0.776167      6.821534
  C      -8.940034      0.951086      7.157910
  C      -7.913706      0.579375      6.270453
  H      -4.165325      5.810369      7.468247
  H      -4.280574      4.457125      8.617962
  H      -4.136980      3.083270      6.200743
  H      -6.541067      4.975331      6.641548
  H      -5.772949      2.038529      2.287933
  H     -10.264952      2.595527      2.469659
  H     -11.859954      3.481417      4.155657
  H     -11.017920      4.368391      6.296220
  H      -8.618986      4.405848      6.772016
  H       0.409491      0.396189      4.470881
  H      -0.980690      0.802477      3.452176
  H      -1.058251     -0.583711      6.192184
  H      -2.694667     -1.985223      5.297338
  H      -3.571517      1.061817      1.037660
  H      -5.847345     -2.778728      0.250105
  H      -5.927496     -5.026076      1.312174
  H      -4.561529     -5.487585      3.310668
  H      -3.157599     -3.746469      4.290951
  H      -3.285875     -0.245939      8.432036
  H      -3.823777      0.068751      6.775009
  H      -4.597721      1.778492      9.193624
  H      -6.758605      1.803804      8.320682
  H      -5.373414     -0.405727      3.689888
  H      -9.877483     -0.580341      3.734582
  H     -11.655612      0.097123      5.337193
  H     -11.030693      1.064288      7.518365
  H      -8.696235      1.366627      8.123841
  N      -2.212491      4.307340      4.592708
  N      -2.193715      5.156845      3.676562
  H      -1.779338      6.077949      3.819487
  H      -2.592236      4.953201      2.759894
93
Coordinates from ORCA-job orca E -6255.307279682236
  N      -2.571074      4.448538      7.345793
  Mo     -2.210445      2.885670      6.165215
  N      -2.443144      1.491180      7.547746
  C      -1.369329      1.300627      8.510346
  C      -0.642437      2.617510      8.760175
  N      -0.352755      3.286968      7.472651
  C      -0.227500      4.746076      7.653261
  C      -1.611337      5.327461      7.947165
  C       0.862911      2.743037      6.832153
  C       0.576162      2.689396      5.326964
  N      -0.690237      2.012404      5.180787
  H      -1.685315      6.352213      7.531696
  H      -1.789454      5.415418      9.039029
  H       0.153121      5.165834      6.714661
  H       0.486037      4.975847      8.460819
  H       1.394215      2.179388      4.796374
  H       0.509947      3.718589      4.931236
  H       1.029225      1.718086      7.185660
  H       1.746965      3.353183      7.071242
  H      -1.751782      0.933224      9.476943
  H      -0.651699      0.537620      8.140058
  H      -1.303187      3.265852      9.346203
  H       0.286236      2.453291      9.330544
  C      -3.953350      4.788739      7.552420
  C      -4.712618      3.997821      6.531730
  C      -5.951798      4.251914      6.078109
  C      -6.593358      3.569797      4.973318
  N      -5.792105      2.985918      4.058335
  C      -6.377099      2.423984      2.990347
  N      -7.656698      2.408069      2.680050
  C      -8.504833      2.963648      3.596568
  C      -9.891891      2.956905      3.337606
  C     -10.772758      3.506103      4.247145
  C     -10.297337      4.075312      5.441563
  C      -8.944997      4.102465      5.715649
  C      -8.014614      3.570085      4.795318
  C      -0.634746      0.711507      4.520493
  C      -1.440885     -0.359987      5.191716
  C      -2.397468     -1.146470      4.645778
  C      -3.003711     -1.076080      3.324893
  N      -2.917166      0.068666      2.624081
  C      -3.600055      0.158925      1.472779
  N      -4.391949     -0.740882      0.929454
  C      -4.467313     -1.941677      1.574930
  C      -5.269551     -2.961111      1.017578
  C      -5.336699     -4.197642      1.622167
  C      -4.599491     -4.456823      2.793060
  C      -3.819478     -3.474010      3.366431
  C      -3.746935     -2.185370      2.788980
  C      -3.555269      0.558052      7.749578
  C      -4.778476      1.216934      8.322255
  C      -6.038996      1.199472      7.836956
  C      -6.548135      0.614970      6.608313
  N      -5.680119      0.215886      5.662172
  C      -6.174525     -0.221647      4.496305
  N      -7.436452     -0.402724      4.166599
  C      -8.358691     -0.044252      5.110051
  C      -9.728006     -0.226763      4.821152
  C     -10.687967      0.118463      5.749115
  C     -10.307800      0.647661      6.994663
  C      -8.975520      0.833161      7.302739
  C      -7.963225      0.491313      6.377547
  H      -4.133330      5.874750      7.420201
  H      -4.284785      4.535120      8.587340
  H      -4.135169      3.119974      6.178032
  H      -6.522402      5.053795      6.550860
  H      -5.699079      1.942488      2.279231
  H     -10.231566      2.500111      2.410438
  H     -11.842325      3.494869      4.043483
  H     -11.002542      4.495341      6.157005
  H      -8.591069      4.535773      6.649628
  H       0.413941      0.356147      4.515570
  H      -0.952696      0.799455      3.471465
  H      -1.134416     -0.585204      6.214735
  H      -2.786964     -1.949083      5.272036
  H      -3.494858      1.109469      0.939417
  H      -5.813408     -2.734322      0.103189
  H      -5.953088     -4.983514      1.189003
  H      -4.642949     -5.445391      3.247736
  H      -3.242773     -3.703396      4.259676
  H      -3.250637     -0.234464      8.458389
  H      -3.819568      0.074206      6.805852
  H      -4.608997      1.745245      9.264637
  H      -6.791534      1.716135      8.431539
  H      -5.433983     -0.464369      3.733016
  H      -9.985667     -0.639610      3.848030
  H     -11.743249     -0.018561      5.519540
  H     -11.071622      0.913522      7.723299
  H      -8.709719      1.232897      8.279115
  N      -2.179544      4.288935      4.604422
  N      -2.181486      5.130534      3.670807
  H      -1.780423      6.073071      3.792004
  H      -2.581108      4.908169      2.747561
93
Coordinates from ORCA-job orca E -6255.317390760079
  N      -2.566781      4.460615      7.368010
  Mo     -2.183032      2.890423      6.177037
  N      -2.424032      1.482310      7.563773
  C      -1.343570      1.293682      8.530324
  C      -0.627600      2.610707      8.785131
  N      -0.337874      3.290708      7.491957
  C      -0.224618      4.758219      7.675968
  C      -1.608606      5.333789      7.974668
  C       0.886498      2.749853      6.841173
  C       0.605896      2.700667      5.337669
  N      -0.655141      2.014481      5.183172
  H      -1.677713      6.364672      7.564478
  H      -1.784054      5.420312      9.070966
  H       0.158121      5.176810      6.734991
  H       0.494460      4.984639      8.483012
  H       1.428839      2.193236      4.805350
  H       0.539931      3.735436      4.945698
  H       1.054291      1.723617      7.197447
  H       1.766413      3.366722      7.095982
  H      -1.727014      0.922286      9.497144
  H      -0.619534      0.529999      8.163185
  H      -1.291058      3.261759      9.369383
  H       0.305646      2.455237      9.356755
  C      -3.961969      4.788979      7.553257
  C      -4.723686      3.998382      6.525620
  C      -5.960334      4.242271      6.052654
  C      -6.581379      3.553375      4.934278
  N      -5.765815      3.004184      4.011619
  C      -6.345537      2.450683      2.923480
  N      -7.636543      2.403708      2.614986
  C      -8.491623      2.919560      3.552230
  C      -9.886783      2.882326      3.306573
  C     -10.776970      3.394975      4.234845
  C     -10.304329      3.959732      5.440760
  C      -8.945561      4.016685      5.702476
  C      -8.007501      3.520450      4.761428
  C      -0.617199      0.710792      4.520611
  C      -1.448888     -0.348069      5.182052
  C      -2.412815     -1.122414      4.621609
  C      -3.004078     -1.041340      3.285891
  N      -2.904595      0.102304      2.589255
  C      -3.569102      0.191804      1.414553
  N      -4.354270     -0.714640      0.848690
  C      -4.440859     -1.913462      1.503330
  C      -5.235305     -2.941573      0.935622
  C      -5.314123     -4.178671      1.545958
  C      -4.594726     -4.434402      2.737028
  C      -3.824058     -3.444827      3.320851
  C      -3.742222     -2.153253      2.736176
  C      -3.546150      0.548171      7.765124
  C      -4.759704      1.222879      8.341288
  C      -6.027649      1.216606      7.862669
  C      -6.557698      0.590501      6.655904
  N      -5.704932      0.088532      5.745378
  C      -6.217522     -0.416236      4.605221
  N      -7.495273     -0.545654      4.269412
  C      -8.399910     -0.066041      5.180789
  C      -9.782299     -0.184310      4.894579
  C     -10.727133      0.275002      5.795128
  C     -10.320355      0.859874      7.014769
  C      -8.975432      0.985828      7.320514
  C      -7.979644      0.527127      6.420437
  H      -4.144189      5.875493      7.418652
  H      -4.305482      4.534526      8.586001
  H      -4.158929      3.106288      6.169373
  H      -6.539330      5.043033      6.526272
  H      -5.656203      1.999810      2.199278
  H     -10.225545      2.429445      2.370702
  H     -11.853002      3.357890      4.039214
  H     -11.016957      4.350078      6.173646
  H      -8.593255      4.443240      6.645763
  H       0.430806      0.342869      4.525638
  H      -0.927245      0.804427      3.469083
  H      -1.164962     -0.576025      6.216211
  H      -2.821011     -1.920909      5.248069
  H      -3.451640      1.143263      0.879467
  H      -5.765728     -2.719273      0.005835
  H      -5.926105     -4.969952      1.103002
  H      -4.646018     -5.424817      3.197993
  H      -3.261469     -3.674136      4.228523
  H      -3.234043     -0.243221      8.475569
  H      -3.816144      0.063682      6.821367
  H      -4.578410      1.776483      9.273135
  H      -6.763785      1.779443      8.443885
  H      -5.476830     -0.761162      3.871305
  H     -10.063326     -0.643101      3.942778
  H     -11.793142      0.185898      5.564732
  H     -11.073640      1.217276      7.723444
  H      -8.687584      1.432007      8.275444
  N      -2.201949      4.230557      4.634694
  N      -2.274680      5.063367      3.686700
  H      -1.911808      6.030163      3.773545
  H      -2.687871      4.813180      2.772284
93
Coordinates from ORCA-job orca E -6255.326690974664
  N      -2.553708      4.493723      7.373043
  Mo     -2.158703      2.902338      6.185053
  N      -2.415288      1.486355      7.582063
  C      -1.330278      1.301118      8.550386
  C      -0.618961      2.617842      8.804418
  N      -0.325308      3.296984      7.504564
  C      -0.211161      4.770595      7.681227
  C      -1.590289      5.357531      7.976939
  C       0.902830      2.746624      6.852050
  C       0.630097      2.690624      5.349897
  N      -0.627839      2.004299      5.190216
  H      -1.642933      6.389941      7.562723
  H      -1.763043      5.454607      9.074745
  H       0.178385      5.176286      6.736514
  H       0.512634      4.993579      8.486110
  H       1.454647      2.177265      4.822447
  H       0.570861      3.725693      4.952769
  H       1.063579      1.722499      7.219410
  H       1.780448      3.364974      7.118367
  H      -1.714994      0.929057      9.517384
  H      -0.604011      0.535716      8.187825
  H      -1.280566      3.277286      9.382698
  H       0.316578      2.469057      9.376228
  C      -3.954450      4.825898      7.529137
  C      -4.723824      4.031470      6.504883
  C      -5.953360      4.269343      6.007440
  C      -6.563466      3.543934      4.902602
  N      -5.743533      2.918897      4.036298
  C      -6.320081      2.319985      2.963803
  N      -7.610262      2.292431      2.624667
  C      -8.465297      2.893847      3.511042
  C      -9.857438      2.900212      3.231347
  C     -10.748702      3.507232      4.101578
  C     -10.282103      4.126567      5.286960
  C      -8.927097      4.141150      5.581579
  C      -7.987651      3.549027      4.695805
  C      -0.613588      0.697038      4.534110
  C      -1.473252     -0.342124      5.189281
  C      -2.445442     -1.099978      4.617552
  C      -3.020287     -1.005280      3.270888
  N      -2.903132      0.138047      2.583481
  C      -3.547706      0.232970      1.391395
  N      -4.328002     -0.670388      0.803081
  C      -4.430667     -1.868343      1.459215
  C      -5.220849     -2.895927      0.877078
  C      -5.316147     -4.134073      1.484696
  C      -4.616182     -4.395608      2.690472
  C      -3.851342     -3.408046      3.288155
  C      -3.755685     -2.113568      2.705083
  C      -3.535635      0.543390      7.778402
  C      -4.750874      1.191401      8.378387
  C      -6.028628      1.173180      7.919186
  C      -6.565930      0.572030      6.698509
  N      -5.719955      0.134273      5.750779
  C      -6.245241     -0.345980      4.600692
  N      -7.530578     -0.495158      4.282177
  C      -8.423630     -0.080333      5.236719
  C      -9.811334     -0.234606      4.984003
  C     -10.746668      0.145564      5.932084
  C     -10.326579      0.688474      7.170211
  C      -8.977091      0.851248      7.444157
  C      -7.991450      0.470689      6.494031
  H      -4.127382      5.912481      7.379702
  H      -4.313903      4.584918      8.559797
  H      -4.184944      3.116166      6.155549
  H      -6.525032      5.095264      6.448694
  H      -5.629368      1.805466      2.284793
  H     -10.193438      2.404473      2.314435
  H     -11.821497      3.502407      3.878526
  H     -10.996198      4.590425      5.976293
  H      -8.580071      4.610697      6.507576
  H       0.429411      0.311779      4.551374
  H      -0.913727      0.792508      3.479118
  H      -1.211701     -0.571799      6.230327
  H      -2.873158     -1.890836      5.241984
  H      -3.414766      1.184147      0.859871
  H      -5.735426     -2.671194     -0.062874
  H      -5.925163     -4.922824      1.029744
  H      -4.678932     -5.387207      3.150175
  H      -3.304491     -3.644144      4.204862
  H      -3.202713     -0.253018      8.474787
  H      -3.805686      0.067487      6.830284
  H      -4.570156      1.730987      9.320436
  H      -6.763523      1.704464      8.532145
  H      -5.505765     -0.644779      3.842315
  H     -10.105370     -0.659252      4.018599
  H     -11.816330      0.027680      5.725686
  H     -11.072686      0.984932      7.915943
  H      -8.677112      1.262723      8.411888
  N      -2.227024      4.155687      4.661482
  N      -2.389558      4.970363      3.700214
  H      -2.063917      5.952407      3.742148
  H      -2.824194      4.684545      2.808005
93
Coordinates from ORCA-job orca E -6255.337042078187
  N      -2.541435      4.514837      7.365199
  Mo     -2.139370      2.907328      6.178508
  N      -2.412356      1.482572      7.584579
  C      -1.328288      1.301237      8.554355
  C      -0.619048      2.618871      8.811291
  N      -0.317804      3.296991      7.511900
  C      -0.200944      4.771528      7.683509
  C      -1.576285      5.369559      7.971467
  C       0.914694      2.741787      6.867677
  C       0.655561      2.678200      5.365476
  N      -0.596701      1.992900      5.196376
  H      -1.611657      6.402967      7.556949
  H      -1.749012      5.473190      9.068502
  H       0.197679      5.166504      6.738866
  H       0.522085      4.991114      8.488945
  H       1.484025      2.160596      4.849113
  H       0.602967      3.710695      4.960974
  H       1.067480      1.720939      7.244810
  H       1.787138      3.360649      7.147728
  H      -1.717348      0.929134      9.519524
  H      -0.601885      0.535284      8.198143
  H      -1.280213      3.283780      9.382254
  H       0.314536      2.474158      9.385561
  C      -3.942748      4.848546      7.492336
  C      -4.720276      4.053703      6.474376
  C      -5.944803      4.291013      5.961999
  C      -6.550779      3.543185      4.870491
  N      -5.732929      2.889568      4.026330
  C      -6.310008      2.267808      2.969283
  N      -7.597543      2.232616      2.628414
  C      -8.449759      2.862570      3.495429
  C      -9.839975      2.869007      3.211322
  C     -10.729110      3.507991      4.056482
  C     -10.263725      4.161110      5.222576
  C      -8.911268      4.175927      5.520869
  C      -7.974093      3.551308      4.658607
  C      -0.599927      0.684442      4.550320
  C      -1.483108     -0.336531      5.198575
  C      -2.461797     -1.076442      4.617828
  C      -3.023245     -0.964235      3.266949
  N      -2.892434      0.183612      2.595086
  C      -3.519549      0.291816      1.396251
  N      -4.293417     -0.600265      0.787938
  C      -4.411592     -1.801453      1.433194
  C      -5.199669     -2.818445      0.831914
  C      -5.311144     -4.059257      1.425468
  C      -4.629391     -4.336440      2.637118
  C      -3.868014     -3.360073      3.252811
  C      -3.757649     -2.062502      2.683289
  C      -3.531645      0.541206      7.784471
  C      -4.741922      1.179182      8.398204
  C      -6.024068      1.152069      7.955714
  C      -6.569528      0.536743      6.746184
  N      -5.729923      0.074998      5.807272
  C      -6.259914     -0.425421      4.669994
  N      -7.543907     -0.558246      4.348950
  C      -8.429256     -0.112999      5.293960
  C      -9.817547     -0.252415      5.042198
  C     -10.747634      0.148068      5.983255
  C     -10.323996      0.698997      7.215312
  C      -8.975141      0.849384      7.488388
  C      -7.994447      0.446774      6.544158
  H      -4.107251      5.934915      7.332360
  H      -4.315114      4.616791      8.518958
  H      -4.211537      3.119513      6.129433
  H      -6.509316      5.132181      6.380061
  H      -5.620878      1.731874      2.307987
  H     -10.175891      2.347750      2.310912
  H     -11.799066      3.502495      3.830084
  H     -10.976199      4.649093      5.893181
  H      -8.565736      4.670602      6.431659
  H       0.435541      0.284274      4.583551
  H      -0.886244      0.779024      3.491048
  H      -1.242669     -0.566214      6.242517
  H      -2.906730     -1.859610      5.236654
  H      -3.376590      1.245971      0.876924
  H      -5.699598     -2.582741     -0.110983
  H      -5.918201     -4.838166      0.956161
  H      -4.704207     -5.329965      3.086064
  H      -3.335952     -3.609621      4.172282
  H      -3.187980     -0.254463      8.475401
  H      -3.804932      0.067198      6.837846
  H      -4.556049      1.726004      9.332745
  H      -6.749962      1.687414      8.571661
  H      -5.522222     -0.752614      3.925079
  H     -10.116543     -0.683711      4.083478
  H     -11.816157      0.040838      5.776721
  H     -11.066360      1.012264      7.954529
  H      -8.671920      1.268096      8.449486
  N      -2.274043      4.058681      4.678924
  N      -2.548856      4.846929      3.710208
  H      -2.270700      5.837755      3.707400
  H      -3.009557      4.515540      2.854574
93
Coordinates from ORCA-job orca E -6255.346092686059
  N      -2.535084      4.513082      7.354554
  Mo     -2.129163      2.904896      6.159330
  N      -2.410375      1.463818      7.567960
  C      -1.329372      1.287621      8.538864
  C      -0.622283      2.608236      8.806979
  N      -0.311057      3.292693      7.517118
  C      -0.197006      4.763883      7.692246
  C      -1.574103      5.361977      7.971975
  C       0.926881      2.744579      6.883873
  C       0.681850      2.678452      5.379408
  N      -0.562356      1.990857      5.198675
  H      -1.600279      6.398460      7.565709
  H      -1.749204      5.461570      9.068223
  H       0.209610      5.158905      6.751988
  H       0.520199      4.982161      8.502101
  H       1.517534      2.161949      4.875301
  H       0.632344      3.708531      4.968913
  H       1.076557      1.725128      7.263124
  H       1.792682      3.364397      7.178348
  H      -1.722163      0.910844      9.500475
  H      -0.600034      0.525860      8.185990
  H      -1.287974      3.270630      9.373792
  H       0.306468      2.464275      9.386840
  C      -3.934815      4.843399      7.460739
  C      -4.721614      4.052668      6.450454
  C      -5.947608      4.297715      5.943852
  C      -6.573884      3.551193      4.864883
  N      -5.780395      2.875320      4.017619
  C      -6.376169      2.261141      2.973537
  N      -7.660439      2.246732      2.646062
  C      -8.493038      2.897189      3.513537
  C      -9.882564      2.923600      3.240716
  C     -10.751392      3.582013      4.086135
  C     -10.266708      4.234628      5.240800
  C      -8.914930      4.229471      5.527703
  C      -7.997531      3.583376      4.665620
  C      -0.567369      0.683128      4.561669
  C      -1.455825     -0.332845      5.207850
  C      -2.433594     -1.072102      4.629989
  C      -3.003579     -0.955565      3.286628
  N      -2.899688      0.202814      2.629042
  C      -3.531417      0.312465      1.439246
  N      -4.285626     -0.583813      0.825940
  C      -4.381149     -1.793784      1.454958
  C      -5.153091     -2.814031      0.844715
  C      -5.241020     -4.061034      1.421984
  C      -4.550987     -4.340795      2.624393
  C      -3.805353     -3.361295      3.248024
  C      -3.720226     -2.058531      2.695652
  C      -3.521927      0.521119      7.760644
  C      -4.727349      1.161321      8.375836
  C      -6.008628      1.141198      7.938113
  C      -6.561246      0.522189      6.735610
  N      -5.729825      0.037044      5.804304
  C      -6.262554     -0.472957      4.677662
  N      -7.540874     -0.586591      4.355294
  C      -8.420611     -0.115287      5.288656
  C      -9.807499     -0.232600      5.030034
  C     -10.732679      0.192454      5.959202
  C     -10.307573      0.748000      7.185578
  C      -8.961509      0.879021      7.464120
  C      -7.984549      0.451434      6.531211
  H      -4.097955      5.930216      7.300171
  H      -4.314265      4.610962      8.483556
  H      -4.241619      3.107453      6.102086
  H      -6.498434      5.148924      6.355252
  H      -5.703386      1.711753      2.308259
  H     -10.233913      2.402302      2.349465
  H     -11.820543      3.592627      3.869301
  H     -10.964040      4.737835      5.911591
  H      -8.555094      4.723565      6.430147
  H       0.464138      0.278132      4.609386
  H      -0.841365      0.772483      3.498432
  H      -1.221732     -0.557985      6.251473
  H      -2.873431     -1.856389      5.247633
  H      -3.412608      1.275579      0.933392
  H      -5.659821     -2.575483     -0.090749
  H      -5.835613     -4.842431      0.947025
  H      -4.607026     -5.338886      3.060049
  H      -3.265945     -3.613031      4.159956
  H      -3.180338     -0.279156      8.446715
  H      -3.794834      0.053510      6.812431
  H      -4.538097      1.710448      9.305284
  H      -6.726274      1.684928      8.552295
  H      -5.529524     -0.824693      3.944074
  H     -10.108692     -0.667396      4.076562
  H     -11.799031      0.101600      5.748317
  H     -11.047091      1.080701      7.914811
  H      -8.657031      1.302822      8.419903
  N      -2.349562      3.958267      4.682352
  N      -2.742339      4.710341      3.707820
  H      -2.518051      5.705392      3.666929
  H      -3.227303      4.323242      2.898204
93
Coordinates from ORCA-job orca E -6255.353837828638
  N      -2.533057      4.495353      7.331581
  Mo     -2.116448      2.888746      6.137700
  N      -2.401477      1.441055      7.556407
  C      -1.326852      1.277884      8.532967
  C      -0.626982      2.604289      8.808567
  N      -0.300916      3.290072      7.528039
  C      -0.197960      4.758652      7.700990
  C      -1.583672      5.347129      7.963695
  C       0.946268      2.750537      6.914148
  C       0.719033      2.675844      5.406346
  N      -0.517956      1.983547      5.210799
  H      -1.608928      6.385586      7.563871
  H      -1.768712      5.442353      9.058144
  H       0.217186      5.155334      6.765404
  H       0.507867      4.985960      8.518179
  H       1.564791      2.161336      4.917711
  H       0.672744      3.702856      4.987788
  H       1.095776      1.733190      7.298133
  H       1.804979      3.373950      7.220250
  H      -1.724638      0.900950      9.492554
  H      -0.589764      0.520470      8.189414
  H      -1.303833      3.262565      9.366321
  H       0.293783      2.464445      9.401071
  C      -3.932975      4.824232      7.417503
  C      -4.725937      4.029476      6.419618
  C      -5.954702      4.283597      5.925719
  C      -6.609811      3.538781      4.863787
  N      -5.846741      2.832306      4.015366
  C      -6.465423      2.222719      2.986409
  N      -7.748377      2.237335      2.674420
  C      -8.556904      2.917634      3.540190
  C      -9.946718      2.971285      3.280398
  C     -10.789984      3.657678      4.126595
  C     -10.279147      4.310814      5.267737
  C      -8.926864      4.278831      5.541496
  C      -8.033960      3.602271      4.679481
  C      -0.516639      0.678368      4.577136
  C      -1.410650     -0.334708      5.219486
  C      -2.392667     -1.067896      4.644420
  C      -2.978578     -0.934637      3.313572
  N      -2.904334      0.241979      2.681819
  C      -3.548790      0.367067      1.505320
  N      -4.289421     -0.527536      0.881199
  C      -4.361067     -1.753352      1.480894
  C      -5.123130     -2.769597      0.855875
  C      -5.186738     -4.029121      1.406708
  C      -4.482025     -4.323718      2.594330
  C      -3.745200     -3.347867      3.231879
  C      -3.684549     -2.034647      2.707658
  C      -3.504673      0.496529      7.742090
  C      -4.703524      1.154010      8.350069
  C      -5.983042      1.142514      7.912604
  C      -6.542091      0.499155      6.727348
  N      -5.718114     -0.038999      5.821053
  C      -6.252560     -0.580027      4.712508
  N      -7.526182     -0.670598      4.384459
  C      -8.402394     -0.142765      5.288335
  C      -9.787836     -0.229414      5.015092
  C     -10.709067      0.253856      5.916200
  C     -10.282425      0.839474      7.126650
  C      -8.938495      0.943005      7.417092
  C      -7.964266      0.456947      6.512499
  H      -4.099972      5.910208      7.252401
  H      -4.319068      4.595630      8.438956
  H      -4.266358      3.075111      6.073574
  H      -6.489903      5.147668      6.329040
  H      -5.812670      1.651183      2.319342
  H     -10.318413      2.448465      2.399925
  H     -11.859716      3.690413      3.921023
  H     -10.957542      4.836369      5.938904
  H      -8.547646      4.773807      6.434177
  H       0.511345      0.267165      4.639920
  H      -0.775411      0.763731      3.508891
  H      -1.179462     -0.558638      6.262825
  H      -2.829115     -1.856390      5.258157
  H      -3.455187      1.344541      1.022341
  H      -5.642389     -2.518195     -0.067887
  H      -5.774179     -4.808197      0.921717
  H      -4.519608     -5.330880      3.008234
  H      -3.193450     -3.609412      4.132748
  H      -3.172044     -0.307293      8.428475
  H      -3.778094      0.030395      6.793240
  H      -4.507219      1.717845      9.267791
  H      -6.693340      1.710951      8.511326
  H      -5.524850     -0.981731      4.002277
  H     -10.089998     -0.687732      4.074414
  H     -11.774003      0.186402      5.695831
  H     -11.019964      1.218093      7.833273
  H      -8.633034      1.392504      8.359721
  N      -2.425689      3.854642      4.650218
  N      -2.917373      4.553224      3.664708
  H      -2.743785      5.551052      3.585193
  H      -3.421079      4.101816      2.906070
93
Coordinates from ORCA-job orca E -6255.364531884450
  N      -2.532754      4.471096      7.302368
  Mo     -2.102968      2.869216      6.110966
  N      -2.388697      1.414759      7.540531
  C      -1.320927      1.264635      8.527046
  C      -0.628267      2.596917      8.812428
  N      -0.285411      3.286984      7.541669
  C      -0.197669      4.754625      7.713222
  C      -1.596399      5.329937      7.951815
  C       0.972780      2.757331      6.946400
  C       0.764261      2.675294      5.433292
  N      -0.469395      1.977929      5.221472
  H      -1.624453      6.369649      7.557041
  H      -1.796637      5.420292      9.043647
  H       0.227733      5.155669      6.783864
  H       0.492738      4.994119      8.540625
  H       1.620007      2.162858      4.959740
  H       0.722010      3.700032      5.007977
  H       1.122974      1.741023      7.333345
  H       1.825382      3.384017      7.263211
  H      -1.725106      0.887212      9.484164
  H      -0.574508      0.511820      8.193396
  H      -1.318364      3.248698      9.361832
  H       0.283314      2.459503      9.419757
  C      -3.935949      4.802881      7.375509
  C      -4.739925      4.006063      6.390023
  C      -5.974080      4.272820      5.918770
  C      -6.667529      3.534594      4.876642
  N      -5.943273      2.799919      4.019598
  C      -6.593747      2.198461      3.007105
  N      -7.878930      2.247176      2.720058
  C      -8.654797      2.955927      3.592539
  C     -10.047079      3.041077      3.356938
  C     -10.856302      3.753781      4.213984
  C     -10.308167      4.401422      5.340628
  C      -8.953103      4.338500      5.590474
  C      -8.093027      3.633120      4.718134
  C      -0.455747      0.673739      4.590127
  C      -1.347451     -0.341562      5.233663
  C      -2.332829     -1.075550      4.666951
  C      -2.946352     -0.927122      3.353888
  N      -2.917857      0.270112      2.752862
  C      -3.590405      0.409358      1.596614
  N      -4.318349     -0.488427      0.964861
  C      -4.348044     -1.732465      1.529725
  C      -5.098266     -2.749821      0.894409
  C      -5.119505     -4.024383      1.415155
  C      -4.383764     -4.330596      2.579476
  C      -3.656886     -3.353276      3.226842
  C      -3.638672     -2.027552      2.734861
  C      -3.483829      0.465760      7.717251
  C      -4.679527      1.144441      8.309331
  C      -5.955170      1.144078      7.862559
  C      -6.515011      0.477348      6.691074
  N      -5.695949     -0.115810      5.816755
  C      -6.228726     -0.685060      4.721852
  N      -7.497480     -0.749808      4.380068
  C      -8.372696     -0.163830      5.247833
  C      -9.754902     -0.216066      4.950335
  C     -10.674098      0.330034      5.815965
  C     -10.248849      0.946064      7.011838
  C      -8.908249      1.017579      7.323362
  C      -7.934947      0.468226      6.455229
  H      -4.106609      5.888432      7.209499
  H      -4.324262      4.576516      8.397528
  H      -4.299818      3.044005      6.044622
  H      -6.491003      5.149225      6.319648
  H      -5.967075      1.605717      2.331716
  H     -10.447508      2.521232      2.487664
  H     -11.928531      3.812083      4.028281
  H     -10.960992      4.948303      6.020037
  H      -8.545928      4.829930      6.472715
  H       0.570963      0.260464      4.664475
  H      -0.702243      0.752863      3.517376
  H      -1.109502     -0.563703      6.275829
  H      -2.755733     -1.873891      5.278201
  H      -3.538112      1.403941      1.141656
  H      -5.643304     -2.487848     -0.011243
  H      -5.698450     -4.805508      0.923356
  H      -4.389086     -5.348442      2.968320
  H      -3.079675     -3.620570      4.110316
  H      -3.163495     -0.340751      8.406777
  H      -3.754148     -0.002281      6.767639
  H      -4.479247      1.723742      9.216243
  H      -6.661521      1.740000      8.439059
  H      -5.504997     -1.136643      4.038863
  H     -10.054914     -0.698123      4.021101
  H     -11.736764      0.289612      5.578978
  H     -10.985889      1.374344      7.689954
  H      -8.604175      1.493107      8.253719
  N      -2.501567      3.759470      4.600630
  N      -3.077736      4.398824      3.605813
  H      -2.949394      5.397652      3.490261
  H      -3.593445      3.883367      2.899790
93
Coordinates from ORCA-job orca E -6255.371535030360
  N      -2.525749      4.450688      7.265771
  Mo     -2.083832      2.848852      6.094154
  N      -2.369856      1.399139      7.536120
  C      -1.313192      1.267856      8.533524
  C      -0.634035      2.606233      8.820939
  N      -0.272441      3.290517      7.555794
  C      -0.199035      4.758016      7.713921
  C      -1.606351      5.321307      7.924721
  C       0.995186      2.765076      6.981894
  C       0.803116      2.672890      5.467120
  N      -0.425789      1.971023      5.242923
  H      -1.640250      6.358770      7.526047
  H      -1.825357      5.412672      9.012854
  H       0.235316      5.156597      6.786835
  H       0.475939      5.016974      8.549389
  H       1.666273      2.160890      5.005569
  H       0.764557      3.695416      5.035433
  H       1.146703      1.750539      7.375043
  H       1.843862      3.396304      7.303066
  H      -1.724383      0.894025      9.489559
  H      -0.554708      0.519543      8.213844
  H      -1.339004      3.254235      9.357287
  H       0.266776      2.474038      9.446792
  C      -3.928274      4.788707      7.329537
  C      -4.740427      3.980851      6.363111
  C      -5.979682      4.258023      5.914686
  C      -6.712539      3.509282      4.905739
  N      -6.028396      2.721944      4.064223
  C      -6.713202      2.106927      3.078820
  N      -8.002464      2.194786      2.807815
  C      -8.740448      2.960700      3.666051
  C     -10.133900      3.087113      3.446785
  C     -10.905211      3.854301      4.294057
  C     -10.317180      4.516665      5.394221
  C      -8.960578      4.414156      5.627602
  C      -8.137347      3.650991      4.764762
  C      -0.406132      0.670480      4.608743
  C      -1.296394     -0.346606      5.253632
  C      -2.290961     -1.074120      4.692750
  C      -2.933313     -0.897776      3.397618
  N      -2.948083      0.322922      2.841638
  C      -3.652669      0.487528      1.705563
  N      -4.372450     -0.407550      1.054399
  C      -4.359028     -1.672632      1.572693
  C      -5.099440     -2.686593      0.918873
  C      -5.079454     -3.979644      1.398778
  C      -4.312099     -4.306774      2.538296
  C      -3.592819     -3.333224      3.203530
  C      -3.615098     -1.991189      2.753946
  C      -3.459834      0.445531      7.702487
  C      -4.660053      1.140648      8.270415
  C      -5.931603      1.141650      7.808076
  C      -6.486703      0.437095      6.655242
  N      -5.670000     -0.222844      5.828456
  C      -6.199877     -0.835186      4.751903
  N      -7.466128     -0.880761      4.389923
  C      -8.340495     -0.224266      5.208586
  C      -9.718269     -0.246782      4.882414
  C     -10.635699      0.376698      5.698745
  C     -10.212261      1.042438      6.870525
  C      -8.875376      1.085391      7.207942
  C      -7.903346      0.458128      6.390333
  H      -4.101435      5.871866      7.153628
  H      -4.315004      4.575028      8.355748
  H      -4.314622      3.013237      6.027480
  H      -6.476296      5.153832      6.301456
  H      -6.114738      1.471081      2.415030
  H     -10.565380      2.554277      2.598902
  H     -11.978841      3.945252      4.121459
  H     -10.941219      5.107845      6.065947
  H      -8.523361      4.918737      6.489473
  H       0.619364      0.252996      4.687752
  H      -0.645222      0.746992      3.532885
  H      -1.046033     -0.575072      6.293039
  H      -2.702841     -1.885576      5.296870
  H      -3.640417      1.501375      1.289305
  H      -5.671500     -2.407732      0.033510
  H      -5.651902     -4.758740      0.893203
  H      -4.286876     -5.337767      2.893979
  H      -2.990989     -3.611519      4.068834
  H      -3.152055     -0.360358      8.398816
  H      -3.720620     -0.028651      6.751880
  H      -4.460834      1.743502      9.163462
  H      -6.638908      1.767179      8.353316
  H      -5.478333     -1.345660      4.107170
  H     -10.015175     -0.767047      3.971475
  H     -11.695627      0.360653      5.440880
  H     -10.948553      1.532225      7.509053
  H      -8.573041      1.601906      8.118270
  N      -2.564613      3.657971      4.553167
  N      -3.199708      4.219803      3.541943
  H      -3.109396      5.216822      3.375429
  H      -3.726317      3.636770      2.897043
93
Coordinates from ORCA-job orca E -6255.377340175450
  N      -2.516789      4.443916      7.234271
  Mo     -2.069714      2.840372      6.080210
  N      -2.359040      1.392102      7.526423
  C      -1.312838      1.270138      8.533320
  C      -0.642172      2.610272      8.827703
  N      -0.262077      3.292124      7.568127
  C      -0.196298      4.759859      7.717070
  C      -1.607461      5.318571      7.903081
  C       1.011003      2.765817      7.008907
  C       0.830984      2.670565      5.493582
  N      -0.397073      1.970886      5.256693
  H      -1.641438      6.354962      7.502541
  H      -1.845264      5.409661      8.987524
  H       0.247734      5.155150      6.792660
  H       0.465641      5.032094      8.559548
  H       1.696688      2.156349      5.038311
  H       0.800814      3.693337      5.060927
  H       1.160454      1.751501      7.404411
  H       1.859035      3.396909      7.333863
  H      -1.730858      0.895397      9.486481
  H      -0.545947      0.525504      8.222295
  H      -1.356509      3.256118      9.355006
  H       0.248126      2.476747      9.469329
  C      -3.917079      4.795200      7.294210
  C      -4.744896      3.982352      6.346788
  C      -5.988450      4.274847      5.920217
  C      -6.759014      3.512814      4.947960
  N      -6.114612      2.671707      4.129126
  C      -6.834755      2.040093      3.176206
  N      -8.127285      2.161944      2.920385
  C      -8.824512      2.985037      3.759535
  C     -10.217889      3.148798      3.557266
  C     -10.950650      3.970904      4.388138
  C     -10.323319      4.653842      5.455324
  C      -8.966315      4.516177      5.671295
  C      -8.181515      3.694592      4.824012
  C      -0.376313      0.677258      4.610620
  C      -1.255919     -0.348568      5.257946
  C      -2.254047     -1.076789      4.703807
  C      -2.925291     -0.883767      3.424578
  N      -2.998158      0.351787      2.908709
  C      -3.735272      0.521120      1.790902
  N      -4.431638     -0.383869      1.122389
  C      -4.355360     -1.662094      1.601377
  C      -5.066993     -2.688922      0.934195
  C      -4.987516     -3.992545      1.381786
  C      -4.188693     -4.318009      2.501714
  C      -3.495639     -3.332615      3.179080
  C      -3.577537     -1.982086      2.761132
  C      -3.446806      0.432704      7.679609
  C      -4.656864      1.126227      8.233313
  C      -5.925917      1.124711      7.760573
  C      -6.475628      0.397434      6.618853
  N      -5.660288     -0.310393      5.832710
  C      -6.186402     -0.948217      4.766668
  N      -7.448882     -0.976316      4.381369
  C      -8.321362     -0.268405      5.159507
  C      -9.692533     -0.263407      4.804001
  C     -10.607402      0.419596      5.575913
  C     -10.187580      1.118600      6.730641
  C      -8.856830      1.133631      7.096455
  C      -7.886930      0.446260      6.323982
  H      -4.084787      5.877492      7.110053
  H      -4.299505      4.596558      8.325441
  H      -4.336424      3.007742      6.017951
  H      -6.460876      5.190414      6.291975
  H      -6.265616      1.362131      2.528648
  H     -10.680156      2.599250      2.735828
  H     -12.024185      4.090746      4.228466
  H     -10.917448      5.289873      6.114266
  H      -8.499294      5.038243      6.507452
  H       0.650903      0.262289      4.685946
  H      -0.615422      0.753642      3.533660
  H      -0.986923     -0.586420      6.291489
  H      -2.645906     -1.904255      5.300760
  H      -3.780535      1.548077      1.410373
  H      -5.666936     -2.411387      0.066189
  H      -5.539028     -4.781152      0.866317
  H      -4.119060     -5.355921      2.832243
  H      -2.870809     -3.601917      4.031902
  H      -3.145300     -0.374970      8.376488
  H      -3.695705     -0.043247      6.725023
  H      -4.461728      1.743587      9.117986
  H      -6.634320      1.766624      8.285343
  H      -5.464594     -1.497171      4.153516
  H      -9.985438     -0.808375      3.905589
  H     -11.662288      0.426876      5.295188
  H     -10.921914      1.656376      7.332844
  H      -8.557609      1.678295      7.991722
  N      -2.616660      3.569415      4.530660
  N      -3.294022      4.052297      3.505407
  H      -3.234684      5.040453      3.282766
  H      -3.832622      3.414284      2.925856
93
Coordinates from ORCA-job orca E -6255.382607025003
  N      -2.502711      4.447322      7.205859
  Mo     -2.055108      2.843219      6.069115
  N      -2.359680      1.396861      7.510178
  C      -1.327307      1.270279      8.528335
  C      -0.658016      2.606582      8.837822
  N      -0.252965      3.287658      7.587308
  C      -0.186207      4.754936      7.731956
  C      -1.598052      5.317444      7.890897
  C       1.021744      2.751750      7.042570
  C       0.856348      2.659550      5.525858
  N      -0.377682      1.973459      5.270061
  H      -1.625062      6.354026      7.491734
  H      -1.859445      5.405320      8.970180
  H       0.271885      5.146949      6.812779
  H       0.461768      5.034012      8.583423
  H       1.720185      2.137484      5.075778
  H       0.844507      3.684306      5.097020
  H       1.160565      1.735601      7.437438
  H       1.873722      3.374785      7.373061
  H      -1.756421      0.891964      9.475296
  H      -0.556894      0.526141      8.222656
  H      -1.378212      3.252673      9.357152
  H       0.218685      2.462931      9.496523
  C      -3.898226      4.824107      7.264384
  C      -4.744445      4.014103      6.331780
  C      -5.987168      4.328843      5.919023
  C      -6.776432      3.554687      4.969460
  N      -6.148545      2.685293      4.168281
  C      -6.883857      2.039517      3.233785
  N      -8.179027      2.170377      2.986108
  C      -8.857258      3.020150      3.812601
  C     -10.252058      3.191194      3.621897
  C     -10.969832      4.037270      4.441947
  C     -10.325578      4.739364      5.487418
  C      -8.966853      4.596626      5.690960
  C      -8.197658      3.748675      4.854047
  C      -0.362234      0.690368      4.601906
  C      -1.239458     -0.340271      5.247348
  C      -2.238808     -1.067378      4.694680
  C      -2.918963     -0.872982      3.417996
  N      -3.027792      0.364514      2.916166
  C      -3.775098      0.520374      1.800289
  N      -4.444962     -0.399022      1.120689
  C      -4.326727     -1.678236      1.587488
  C      -5.005139     -2.723712      0.913752
  C      -4.884310     -4.027076      1.354112
  C      -4.076161     -4.335129      2.473441
  C      -3.414271     -3.331849      3.156177
  C      -3.538902     -1.982386      2.744320
  C      -3.450491      0.436385      7.648276
  C      -4.668420      1.117142      8.205733
  C      -5.941336      1.111282      7.740757
  C      -6.495900      0.380024      6.604827
  N      -5.683839     -0.340938      5.827568
  C      -6.215130     -0.984290      4.766305
  N      -7.480554     -1.011539      4.382433
  C      -8.349060     -0.291395      5.155640
  C      -9.720867     -0.284069      4.802443
  C     -10.630837      0.415415      5.566374
  C     -10.204579      1.129853      6.709444
  C      -8.872961      1.141197      7.073643
  C      -7.907899      0.435529      6.310059
  H      -4.050307      5.907306      7.074174
  H      -4.277260      4.642396      8.299924
  H      -4.353419      3.034650      6.009664
  H      -6.440007      5.259360      6.276982
  H      -6.328176      1.339922      2.599483
  H     -10.727258      2.626835      2.817873
  H     -12.044163      4.162282      4.290750
  H     -10.907715      5.395295      6.137736
  H      -8.487181      5.134209      6.509956
  H       0.665289      0.275529      4.674128
  H      -0.598820      0.770240      3.523604
  H      -0.961214     -0.584977      6.277409
  H      -2.624063     -1.900095      5.288915
  H      -3.855923      1.548582      1.429622
  H      -5.614478     -2.460796      0.047520
  H      -5.411130     -4.829314      0.833570
  H      -3.975199     -5.372350      2.798260
  H      -2.782384     -3.579753      4.010354
  H      -3.151355     -0.378867      8.336916
  H      -3.692611     -0.033227      6.687922
  H      -4.471317      1.735957      9.089208
  H      -6.648761      1.749999      8.270380
  H      -5.493179     -1.536753      4.154821
  H     -10.017481     -0.838659      3.911137
  H     -11.686142      0.426171      5.287025
  H     -10.934375      1.682418      7.303700
  H      -8.569565      1.698487      7.959514
  N      -2.653670      3.509327      4.509534
  N      -3.344012      3.914513      3.463562
  H      -3.304597      4.888820      3.182596
  H      -3.897516      3.235060      2.949126
93
Coordinates from ORCA-job orca E -6255.387667721474
  N      -2.487655      4.459332      7.191489
  Mo     -2.034028      2.855501      6.065593
  N      -2.357445      1.405788      7.491952
  C      -1.339610      1.267232      8.522526
  C      -0.670625      2.598115      8.853207
  N      -0.241386      3.283618      7.614078
  C      -0.172879      4.750194      7.761083
  C      -1.584238      5.318963      7.896521
  C       1.034197      2.739749      7.079120
  C       0.885300      2.659605      5.559917
  N      -0.353985      1.988654      5.280493
  H      -1.600280      6.357718      7.503251
  H      -1.867906      5.400697      8.970660
  H       0.300197      5.141067      6.848858
  H       0.462287      5.030226      8.621974
  H       1.747364      2.132612      5.112275
  H       0.891779      3.688656      5.141384
  H       1.161370      1.720243      7.469093
  H       1.889031      3.353277      7.419629
  H      -1.781226      0.880981      9.460493
  H      -0.567092      0.524027      8.219119
  H      -1.395303      3.244423      9.366049
  H       0.192547      2.442705      9.527445
  C      -3.879262      4.859473      7.248253
  C      -4.744718      4.055512      6.327579
  C      -5.985865      4.387388      5.921644
  C      -6.783070      3.591632      4.993698
  N      -6.160311      2.692041      4.222461
  C      -6.897973      2.024989      3.304877
  N      -8.191664      2.157489      3.049280
  C      -8.863698      3.034916      3.850162
  C     -10.257913      3.207078      3.654766
  C     -10.972565      4.077548      4.450801
  C     -10.325701      4.805650      5.476927
  C      -8.967431      4.663922      5.683514
  C      -8.202269      3.789572      4.871038
  C      -0.346427      0.722239      4.577897
  C      -1.222578     -0.317015      5.214161
  C      -2.227277     -1.040439      4.666145
  C      -2.921664     -0.852896      3.393195
  N      -3.058611      0.380971      2.891941
  C      -3.820089      0.518251      1.781602
  N      -4.477695     -0.413902      1.108065
  C      -4.329540     -1.689367      1.576241
  C      -4.992201     -2.750106      0.910190
  C      -4.842804     -4.049121      1.352083
  C      -4.020367     -4.339751      2.465718
  C      -3.372720     -3.322393      3.140185
  C      -3.526769     -1.975709      2.726042
  C      -3.452967      0.447654      7.609791
  C      -4.676596      1.108993      8.176941
  C      -5.953033      1.095882      7.723042
  C      -6.511239      0.363088      6.590592
  N      -5.700219     -0.362658      5.815052
  C      -6.235957     -1.009449      4.757989
  N      -7.504066     -1.042362      4.380974
  C      -8.369663     -0.319102      5.155698
  C      -9.743455     -0.316507      4.810440
  C     -10.650105      0.389106      5.572366
  C     -10.218593      1.116109      6.705240
  C      -8.885317      1.131634      7.062285
  C      -7.923896      0.417836      6.301273
  H      -4.013927      5.944176      7.053960
  H      -4.255078      4.692516      8.287143
  H      -4.368658      3.071777      6.008805
  H      -6.424928      5.330145      6.262609
  H      -6.346393      1.302797      2.693532
  H     -10.735153      2.622672      2.866489
  H     -12.046245      4.202707      4.295863
  H     -10.905240      5.481878      6.108262
  H      -8.485586      5.222712      6.486752
  H       0.681755      0.307517      4.640302
  H      -0.584197      0.817602      3.500840
  H      -0.934974     -0.573134      6.238919
  H      -2.607606     -1.872399      5.264331
  H      -3.923988      1.542685      1.406358
  H      -5.613675     -2.502091      0.048229
  H      -5.358148     -4.862226      0.837057
  H      -3.897300     -5.374142      2.791526
  H      -2.729301     -3.553799      3.989649
  H      -3.155467     -0.378508      8.286200
  H      -3.689322     -0.007735      6.642224
  H      -4.478773      1.725487      9.062139
  H      -6.660257      1.724882      8.264261
  H      -5.513747     -1.562452      4.145500
  H     -10.043984     -0.878784      3.925397
  H     -11.706760      0.396726      5.298357
  H     -10.945265      1.675332      7.296840
  H      -8.578123      1.699385      7.939981
  N      -2.675341      3.462625      4.512364
  N      -3.370451      3.791358      3.446570
  H      -3.350451      4.747159      3.107282
  H      -3.941529      3.081385      2.997826
93
Coordinates from ORCA-job orca E -6255.392679722145
  N      -2.482017      4.467060      7.188306
  Mo     -2.015716      2.871478      6.063654
  N      -2.359889      1.412636      7.459959
  C      -1.357662      1.251464      8.502720
  C      -0.688175      2.574839      8.863822
  N      -0.236597      3.273330      7.641475
  C      -0.167394      4.737762      7.801183
  C      -1.578513      5.311411      7.918717
  C       1.038763      2.726767      7.110232
  C       0.907425      2.669747      5.587078
  N      -0.337090      2.014615      5.280985
  H      -1.584593      6.354512      7.538340
  H      -1.883083      5.379544      8.987671
  H       0.319511      5.134315      6.898768
  H       0.455198      5.012729      8.672705
  H       1.768201      2.141968      5.138700
  H       0.930200      3.704990      5.186141
  H       1.155373      1.701626      7.487811
  H       1.895836      3.328978      7.463632
  H      -1.812523      0.850794      9.427894
  H      -0.584473      0.510869      8.195288
  H      -1.417334      3.217757      9.374194
  H       0.161400      2.403702      9.551554
  C      -3.868606      4.890526      7.252237
  C      -4.753673      4.100584      6.339031
  C      -5.993983      4.451721      5.944052
  C      -6.801700      3.646811      5.029341
  N      -6.186983      2.732116      4.268969
  C      -6.929052      2.062311      3.359499
  N      -8.220636      2.198914      3.103298
  C      -8.885880      3.086440      3.897205
  C     -10.279522      3.262627      3.704525
  C     -10.987996      4.142836      4.493981
  C     -10.335101      4.878380      5.510168
  C      -8.977024      4.734403      5.712726
  C      -8.218908      3.848943      4.907594
  C      -0.331267      0.770548      4.535873
  C      -1.197777     -0.283263      5.164035
  C      -2.201445     -1.015319      4.627227
  C      -2.913248     -0.857525      3.358754
  N      -3.091974      0.363818      2.840912
  C      -3.867101      0.458999      1.735679
  N      -4.501237     -0.500983      1.083078
  C      -4.309724     -1.764428      1.568102
  C      -4.945292     -2.853909      0.923051
  C      -4.753996     -4.140360      1.381606
  C      -3.914888     -4.390334      2.491689
  C      -3.292559     -3.345042      3.145075
  C      -3.489740     -2.009239      2.713422
  C      -3.461333      0.459417      7.548107
  C      -4.687122      1.100969      8.130104
  C      -5.966832      1.085010      7.689228
  C      -6.531761      0.358640      6.557434
  N      -5.724253     -0.367977      5.776494
  C      -6.267670     -1.010909      4.722067
  N      -7.537831     -1.046324      4.355933
  C      -8.397932     -0.324215      5.137745
  C      -9.774266     -0.324497      4.804378
  C     -10.675247      0.382762      5.570304
  C     -10.235552      1.115469      6.695407
  C      -8.900164      1.132742      7.041930
  C      -7.944857      0.415329      6.277434
  H      -3.985636      5.978092      7.062598
  H      -4.237140      4.730131      8.294282
  H      -4.386143      3.117740      6.016344
  H      -6.420385      5.400751      6.280343
  H      -6.383162      1.331722      2.753514
  H     -10.761171      2.672814      2.923591
  H     -12.061213      4.270660      4.341477
  H     -10.909701      5.563077      6.135996
  H      -8.489799      5.299788      6.507591
  H       0.700320      0.362925      4.582215
  H      -0.575402      0.886906      3.462548
  H      -0.896336     -0.546298      6.182756
  H      -2.566106     -1.846032      5.236221
  H      -4.006903      1.472850      1.343631
  H      -5.580870     -2.637828      0.063323
  H      -5.248957     -4.975298      0.882651
  H      -3.759119     -5.415513      2.830921
  H      -2.636327     -3.543950      3.992100
  H      -3.168371     -0.383753      8.205767
  H      -3.693306      0.026737      6.569893
  H      -4.486563      1.707807      9.021258
  H      -6.671594      1.701317      8.247371
  H      -5.549016     -1.559892      4.101857
  H     -10.081101     -0.889460      3.923695
  H     -11.733586      0.388725      5.304493
  H     -10.957137      1.678057      7.289273
  H      -8.586932      1.705816      7.913549
  N      -2.696828      3.442124      4.511440
  N      -3.375739      3.703852      3.422042
  H      -3.371088      4.641598      3.035169
  H      -3.961382      2.975481      3.025486
93
Coordinates from ORCA-job orca E -6255.397637335520
  N      -2.477310      4.476364      7.174493
  Mo     -1.987717      2.876135      6.063209
  N      -2.356058      1.418555      7.439803
  C      -1.371329      1.244833      8.498296
  C      -0.705058      2.565109      8.878906
  N      -0.231727      3.267215      7.667750
  C      -0.164477      4.731193      7.829163
  C      -1.575469      5.309878      7.924584
  C       1.046656      2.716599      7.147568
  C       0.939240      2.670978      5.621094
  N      -0.306089      2.026379      5.288912
  H      -1.569402      6.354920      7.550013
  H      -1.899097      5.373484      8.988066
  H       0.337625      5.126461      6.934458
  H       0.444879      5.006505      8.709934
  H       1.802800      2.141641      5.180244
  H       0.976149      3.709277      5.230261
  H       1.153633      1.689432      7.522071
  H       1.902083      3.313231      7.513870
  H      -1.841209      0.837027      9.412549
  H      -0.595995      0.505204      8.195142
  H      -1.440721      3.208741      9.378800
  H       0.130932      2.388038      9.581867
  C      -3.860741      4.916068      7.235413
  C      -4.760488      4.130937      6.333167
  C      -5.998650      4.492217      5.939058
  C      -6.812535      3.675298      5.037905
  N      -6.201794      2.748952      4.288550
  C      -6.944685      2.073808      3.386505
  N      -8.235007      2.208556      3.129077
  C      -8.899076      3.103495      3.915706
  C     -10.293217      3.277254      3.726149
  C     -10.999172      4.164186      4.509761
  C     -10.343093      4.910090      5.516075
  C      -8.984292      4.769732      5.714339
  C      -8.229205      3.876432      4.916094
  C      -0.302219      0.803238      4.507612
  C      -1.163454     -0.261052      5.126101
  C      -2.175027     -0.990087      4.601623
  C      -2.906217     -0.842966      3.343837
  N      -3.102948      0.374131      2.822815
  C      -3.890349      0.457007      1.725699
  N      -4.521318     -0.510986      1.085795
  C      -4.312901     -1.771561      1.573907
  C      -4.945671     -2.867878      0.937994
  C      -4.739005     -4.151122      1.396994
  C      -3.886336     -4.390691      2.498400
  C      -3.265905     -3.338947      3.142258
  C      -3.478548     -2.005284      2.710336
  C      -3.462739      0.470946      7.501989
  C      -4.687876      1.098946      8.096659
  C      -5.971100      1.077331      7.669231
  C      -6.542677      0.351620      6.540926
  N      -5.738566     -0.376246      5.756083
  C      -6.288386     -1.019634      4.705817
  N      -7.560438     -1.060397      4.351011
  C      -8.416080     -0.339576      5.138160
  C      -9.795449     -0.345732      4.817037
  C     -10.691788      0.363126      5.585950
  C     -10.244715      1.105067      6.701960
  C      -8.906855      1.127839      7.037109
  C      -7.956583      0.406635      6.270323
  H      -3.963359      6.004258      7.039657
  H      -4.226489      4.769153      8.280185
  H      -4.398368      3.145398      6.014764
  H      -6.416918      5.447908      6.264600
  H      -6.400735      1.337064      2.785710
  H     -10.777252      2.679945      2.952580
  H     -12.072887      4.289970      4.360135
  H     -10.915849      5.600610      6.136933
  H      -8.493697      5.343327      6.501105
  H       0.730938      0.398153      4.535685
  H      -0.554979      0.945578      3.439846
  H      -0.849247     -0.535384      6.137996
  H      -2.531354     -1.818225      5.219166
  H      -4.042223      1.467433      1.328434
  H      -5.591826     -2.659601      0.084382
  H      -5.231830     -4.991416      0.905172
  H      -3.718441     -5.413614      2.838328
  H      -2.599407     -3.532593      3.982268
  H      -3.174595     -0.386059      8.144795
  H      -3.691012      0.056270      6.515456
  H      -4.484398      1.700660      8.990742
  H      -6.673101      1.683343      8.241750
  H      -5.573227     -1.565803      4.079271
  H     -10.108414     -0.916156      3.942102
  H     -11.752200      0.364424      5.328773
  H     -10.962267      1.670957      7.297450
  H      -8.587971      1.708916      7.901223
  N      -2.701151      3.390809      4.513143
  N      -3.363093      3.578744      3.399087
  H      -3.372460      4.493207      2.960108
  H      -3.963403      2.834608      3.056600
93
Coordinates from ORCA-job orca E -6255.402555595921
  N      -2.483698      4.482947      7.171783
  Mo     -1.962646      2.882837      6.062603
  N      -2.353315      1.419124      7.407507
  C      -1.385073      1.227198      8.479880
  C      -0.723582      2.543374      8.884485
  N      -0.233816      3.257230      7.686837
  C      -0.171079      4.719873      7.859723
  C      -1.582228      5.300555      7.943502
  C       1.048227      2.710369      7.170727
  C       0.963750      2.684605      5.641125
  N      -0.279589      2.047639      5.282883
  H      -1.565571      6.350244      7.582499
  H      -1.918752      5.352329      9.003615
  H       0.342666      5.120835      6.974146
  H       0.427655      4.989576      8.749647
  H       1.832356      2.158515      5.206395
  H       1.009671      3.727396      5.264703
  H       1.149756      1.679493      7.536115
  H       1.900090      3.302483      7.552330
  H      -1.868406      0.806556      9.381009
  H      -0.607593      0.491185      8.175349
  H      -1.466285      3.183830      9.377937
  H       0.101246      2.359794      9.599006
  C      -3.863722      4.933896      7.236221
  C      -4.777411      4.157690      6.342167
  C      -6.014715      4.527720      5.953944
  C      -6.842132      3.714096      5.061137
  N      -6.244400      2.784438      4.305998
  C      -6.997480      2.118270      3.407943
  N      -8.288279      2.259816      3.160887
  C      -8.943180      3.154591      3.956658
  C     -10.338364      3.333990      3.782881
  C     -11.031937      4.220774      4.578015
  C     -10.361862      4.961047      5.579228
  C      -9.001375      4.815812      5.761352
  C      -8.258832      3.921797      4.952256
  C      -0.272787      0.847298      4.464422
  C      -1.112022     -0.235469      5.080770
  C      -2.125391     -0.977542      4.579181
  C      -2.882836     -0.857818      3.337043
  N      -3.114576      0.349793      2.808308
  C      -3.920634      0.407927      1.723939
  N      -4.541188     -0.578528      1.105194
  C      -4.300001     -1.831430      1.601256
  C      -4.922517     -2.943789      0.983933
  C      -4.685124     -4.219620      1.449697
  C      -3.811164     -4.432870      2.539398
  C      -3.199680     -3.364467      3.164610
  C      -3.442514     -2.038963      2.725679
  C      -3.464575      0.476541      7.435337
  C      -4.687393      1.093423      8.043833
  C      -5.972921      1.071293      7.624897
  C      -6.549526      0.351285      6.495589
  N      -5.749866     -0.381531      5.710106
  C      -6.304554     -1.022251      4.660748
  N      -7.576987     -1.060251      4.311097
  C      -8.428029     -0.336297      5.098911
  C      -9.808967     -0.339620      4.782774
  C     -10.700355      0.375597      5.551081
  C     -10.246866      1.122614      6.661489
  C      -8.907868      1.142500      6.992121
  C      -7.962934      0.412793      6.226983
  H      -3.955873      6.023380      7.040517
  H      -4.224018      4.792599      8.283727
  H      -4.416392      3.172957      6.021290
  H      -6.424559      5.486558      6.280579
  H      -6.462725      1.381091      2.797924
  H     -10.833405      2.741369      3.012634
  H     -12.106873      4.351014      4.441257
  H     -10.925253      5.651571      6.208707
  H      -8.498653      5.384840      6.543883
  H       0.764874      0.452982      4.463882
  H      -0.545241      1.018866      3.406725
  H      -0.773981     -0.514205      6.084121
  H      -2.457135     -1.805670      5.211037
  H      -4.098160      1.412217      1.320530
  H      -5.585766     -2.754027      0.139119
  H      -5.169769     -5.073230      0.972823
  H      -3.619232     -5.449484      2.885722
  H      -2.517506     -3.542052      3.995997
  H      -3.183860     -0.399148      8.057213
  H      -3.687922      0.085904      6.437396
  H      -4.481654      1.685960      8.943518
  H      -6.672291      1.668349      8.210039
  H      -5.594899     -1.571506      4.031533
  H     -10.127279     -0.912882      3.911479
  H     -11.761638      0.378727      5.297189
  H     -10.960057      1.695383      7.255815
  H      -8.583919      1.728627      7.851015
  N      -2.709626      3.352602      4.514948
  N      -3.345069      3.480131      3.376666
  H      -3.366664      4.376146      2.900531
  H      -3.958250      2.728222      3.073215
93
Coordinates from ORCA-job orca E -6255.407117122167
  N      -2.492810      4.489439      7.166879
  Mo     -1.938860      2.884734      6.064338
  N      -2.351348      1.418477      7.383317
  C      -1.398609      1.211931      8.467868
  C      -0.743147      2.524491      8.890225
  N      -0.239789      3.246233      7.702593
  C      -0.181397      4.708339      7.883720
  C      -1.592312      5.291088      7.957579
  C       1.046839      2.701382      7.193631
  C       0.985470      2.690103      5.662655
  N      -0.255105      2.061337      5.278488
  H      -1.564493      6.344958      7.609171
  H      -1.939308      5.333350      9.015053
  H       0.342673      5.113620      7.006074
  H       0.407842      4.973630      8.781628
  H       1.859731      2.164716      5.238074
  H       1.041316      3.736028      5.297114
  H       1.142803      1.667741      7.552716
  H       1.895015      3.289696      7.589613
  H      -1.894402      0.782020      9.357728
  H      -0.619197      0.478262      8.163653
  H      -1.493065      3.162525      9.376000
  H       0.072123      2.337895      9.614968
  C      -3.869400      4.950340      7.231942
  C      -4.793442      4.179260      6.345500
  C      -6.027569      4.555036      5.956045
  C      -6.857343      3.747839      5.060525
  N      -6.258250      2.827993      4.295490
  C      -7.008997      2.172893      3.386783
  N      -8.300589      2.315296      3.140519
  C      -8.959209      3.196601      3.949442
  C     -10.355457      3.372102      3.780829
  C     -11.051327      4.243884      4.591564
  C     -10.382391      4.972917      5.602423
  C      -9.020255      4.832486      5.778933
  C      -8.275195      3.952889      4.955087
  C      -0.245995      0.882984      4.425736
  C      -1.065137     -0.217881      5.036956
  C      -2.081949     -0.968499      4.553272
  C      -2.857716     -0.866055      3.322776
  N      -3.102993      0.334463      2.784298
  C      -3.916245      0.378185      1.704061
  N      -4.534590     -0.619372      1.099528
  C      -4.282329     -1.866105      1.607443
  C      -4.902715     -2.987731      1.005194
  C      -4.654324     -4.258655      1.482333
  C      -3.771355     -4.454491      2.568352
  C      -3.161215     -3.375455      3.178599
  C      -3.414554     -2.056766      2.728241
  C      -3.466834      0.480401      7.384807
  C      -4.682359      1.087281      8.018100
  C      -5.973876      1.065017      7.616971
  C      -6.560463      0.357126      6.485420
  N      -5.766837     -0.366242      5.686147
  C      -6.329867     -0.996408      4.633871
  N      -7.606799     -1.034737      4.297739
  C      -8.452286     -0.322025      5.101304
  C      -9.837369     -0.327341      4.801181
  C     -10.722246      0.379271      5.585607
  C     -10.257794      1.120697      6.696120
  C      -8.914606      1.142753      7.010991
  C      -7.976586      0.419534      6.230564
  H      -3.953097      6.040024      7.032101
  H      -4.227173      4.817463      8.281820
  H      -4.433091      3.195240      6.025688
  H      -6.434020      5.515887      6.282620
  H      -6.473013      1.444015      2.767234
  H     -10.849911      2.788659      3.002916
  H     -12.127502      4.370934      4.459422
  H     -10.947979      5.651478      6.243359
  H      -8.517437      5.392447      6.568232
  H       0.794845      0.497974      4.396275
  H      -0.538648      1.085424      3.379958
  H      -0.706780     -0.501121      6.032730
  H      -2.395438     -1.796561      5.195371
  H      -4.099068      1.378218      1.291596
  H      -5.572807     -2.809515      0.162976
  H      -5.136859     -5.120388      1.017591
  H      -3.570728     -5.466264      2.924658
  H      -2.472761     -3.542820      4.007635
  H      -3.189042     -0.414448      7.980909
  H      -3.692667      0.115327      6.377014
  H      -4.467034      1.667531      8.923502
  H      -6.668390      1.648170      8.221982
  H      -5.625678     -1.535926      3.989944
  H     -10.164561     -0.895080      3.929228
  H     -11.786699      0.380279      5.344154
  H     -10.965552      1.688183      7.302374
  H      -8.581753      1.725593      7.869004
  N      -2.717674      3.306378      4.516082
  N      -3.325978      3.381759      3.358514
  H      -3.355805      4.262593      2.853771
  H      -3.953183      2.626902      3.089484
93
Coordinates from ORCA-job orca E -6255.411271390973
  N      -2.501786      4.499555      7.173520
  Mo     -1.920764      2.898853      6.063285
  N      -2.351183      1.415041      7.344144
  C      -1.411892      1.186133      8.435730
  C      -0.760224      2.491230      8.883655
  N      -0.247293      3.230764      7.710158
  C      -0.190809      4.690399      7.913095
  C      -1.600637      5.275901      7.988067
  C       1.042826      2.693394      7.200698
  C       0.999430      2.710077      5.668987
  N      -0.238733      2.093166      5.258208
  H      -1.561406      6.337202      7.663686
  H      -1.953695      5.298889      9.044467
  H       0.340494      5.108159      7.045691
  H       0.392351      4.941805      8.819150
  H       1.878337      2.187621      5.250034
  H       1.064717      3.761386      5.321256
  H       1.134436      1.653613      7.542678
  H       1.888237      3.273262      7.614698
  H      -1.917659      0.740207      9.311958
  H      -0.631169      0.457326      8.124273
  H      -1.515775      3.122520      9.369560
  H       0.048108      2.295754      9.613549
  C      -3.873988      4.970309      7.246564
  C      -4.811507      4.210555      6.365643
  C      -6.044327      4.594233      5.984741
  C      -6.886981      3.795742      5.095341
  N      -6.298897      2.876168      4.322360
  C      -7.060494      2.225919      3.417726
  N      -8.354595      2.374567      3.185717
  C      -9.002596      3.254661      4.005276
  C     -10.400333      3.431747      3.854115
  C     -11.085292      4.300417      4.677873
  C     -10.403646      5.024487      5.683918
  C      -9.039483      4.882533      5.843397
  C      -8.305317      4.005526      5.006339
  C      -0.228458      0.941296      4.367918
  C      -1.004144     -0.189208      4.982621
  C      -2.017340     -0.965750      4.530547
  C      -2.827313     -0.895833      3.321257
  N      -3.112468      0.291774      2.773624
  C      -3.951645      0.304571      1.712551
  N      -4.563431     -0.714625      1.135485
  C      -4.274072     -1.948321      1.655004
  C      -4.885766     -3.090625      1.084612
  C      -4.600613     -4.349923      1.575327
  C      -3.689361     -4.510605      2.643210
  C      -3.086292     -3.409555      3.222438
  C      -3.375452     -2.104498      2.757722
  C      -3.469381      0.480871      7.308322
  C      -4.682907      1.073394      7.959950
  C      -5.976472      1.051056      7.563742
  C      -6.562960      0.351188      6.426771
  N      -5.772163     -0.380818      5.634031
  C      -6.334577     -1.008453      4.579123
  N      -7.610878     -1.036931      4.237590
  C      -8.454628     -0.314838      5.034216
  C      -9.838102     -0.308299      4.726711
  C     -10.719869      0.412006      5.502613
  C     -10.253555      1.156070      6.610779
  C      -8.911845      1.166375      6.932836
  C      -7.977280      0.427679      6.162587
  H      -3.951032      6.061356      7.050597
  H      -4.226697      4.838302      8.298748
  H      -4.455446      3.229348      6.037802
  H      -6.444882      5.556162      6.317345
  H      -6.532841      1.497131      2.790361
  H     -10.905117      2.852260      3.079931
  H     -12.162979      4.428636      4.559744
  H     -10.961128      5.700290      6.334820
  H      -8.525974      5.438243      6.628857
  H       0.817431      0.576122      4.296303
  H      -0.556569      1.173631      3.339991
  H      -0.609134     -0.468622      5.966013
  H      -2.290610     -1.796527      5.187368
  H      -4.164099      1.295876      1.293247
  H      -5.578696     -2.937948      0.255998
  H      -5.076210     -5.228315      1.135372
  H      -3.460356     -5.512174      3.011230
  H      -2.376238     -3.550803      4.038011
  H      -3.197330     -0.437573      7.870116
  H      -3.692084      0.151857      6.287323
  H      -4.464841      1.641043      8.872218
  H      -6.671617      1.624615      8.177099
  H      -5.633649     -1.557583      3.940316
  H     -10.166630     -0.877508      3.856260
  H     -11.782965      0.422085      5.255640
  H     -10.958526      1.735456      7.208888
  H      -8.576894      1.752938      7.787472
  N      -2.735361      3.285651      4.523049
  N      -3.326874      3.333961      3.355266
  H      -3.363908      4.210988      2.843955
  H      -3.970208      2.583820      3.111438
93
Coordinates from ORCA-job orca E -6255.415050483216
  N      -2.509809      4.507474      7.168703
  Mo     -1.905196      2.905561      6.062731
  N      -2.351565      1.411508      7.316838
  C      -1.425838      1.166588      8.415790
  C      -0.779310      2.466954      8.881656
  N      -0.257659      3.216082      7.717320
  C      -0.201925      4.674283      7.933768
  C      -1.610601      5.262424      8.005550
  C       1.036254      2.680691      7.213909
  C       1.012410      2.714819      5.682324
  N      -0.225111      2.112684      5.245629
  H      -1.560717      6.329302      7.700991
  H      -1.972177      5.270722      9.059549
  H       0.336527      5.099853      7.074648
  H       0.374694      4.916339      8.846607
  H       1.894151      2.188983      5.273316
  H       1.091979      3.768805      5.346195
  H       1.121106      1.636834      7.544746
  H       1.879424      3.252208      7.643312
  H      -1.941565      0.711185      9.281252
  H      -0.643535      0.440168      8.102813
  H      -1.540690      3.093814      9.364263
  H       0.022349      2.267233      9.617454
  C      -3.877963      4.989750      7.245146
  C      -4.826425      4.236794      6.370419
  C      -6.056490      4.627969      5.989621
  C      -6.899870      3.834068      5.096396
  N      -6.309245      2.923342      4.314899
  C      -7.068919      2.280206      3.402394
  N      -8.362949      2.430102      3.170793
  C      -9.012559      3.299232      4.000032
  C     -10.410871      3.472405      3.851110
  C     -11.099172      4.327380      4.686205
  C     -10.420414      5.041910      5.700896
  C      -9.055459      4.904701      5.857701
  C      -8.318276      4.040924      5.009752
  C      -0.214468      0.983911      4.324518
  C      -0.955593     -0.170686      4.938856
  C      -1.967172     -0.962193      4.508215
  C      -2.798613     -0.909262      3.312370
  N      -3.097370      0.270830      2.755112
  C      -3.945285      0.266613      1.701255
  N      -4.555204     -0.762823      1.138454
  C      -4.254835     -1.988346      1.670147
  C      -4.864287     -3.141064      1.119342
  C      -4.568650     -4.392892      1.623843
  C      -3.649393     -4.535445      2.686729
  C      -3.047639     -3.423561      3.247248
  C      -3.346652     -2.126310      2.767840
  C      -3.471462      0.481226      7.254413
  C      -4.678409      1.055076      7.935297
  C      -5.977511      1.030887      7.557953
  C      -6.572385      0.347019      6.415990
  N      -5.787710     -0.376253      5.610058
  C      -6.357427     -0.990495      4.551038
  N      -7.636781     -1.015027      4.219229
  C      -8.474723     -0.302414      5.030749
  C      -9.860422     -0.293599      4.734928
  C     -10.735795      0.418658      5.525593
  C     -10.260473      1.152747      6.636284
  C      -8.916084      1.161012      6.946776
  C      -7.988391      0.428645      6.162486
  H      -3.947279      6.080977      7.046878
  H      -4.227903      4.865183      8.299264
  H      -4.475028      3.255831      6.040397
  H      -6.454779      5.590793      6.322860
  H      -6.539031      1.559211      2.768586
  H     -10.913714      2.900313      3.070354
  H     -12.177462      4.451957      4.570349
  H     -10.980697      5.706900      6.360316
  H      -8.543537      5.453177      6.649220
  H       0.834605      0.637915      4.215524
  H      -0.575499      1.239851      3.314551
  H      -0.534341     -0.447244      5.912263
  H      -2.214297     -1.794521      5.172570
  H      -4.167266      1.252276      1.274151
  H      -5.564209     -3.002323      0.294262
  H      -5.042783     -5.279079      1.198386
  H      -3.412735     -5.530761      3.066519
  H      -2.331899     -3.549804      4.059867
  H      -3.198116     -0.458563      7.778592
  H      -3.699853      0.189270      6.223668
  H      -4.449438      1.607252      8.854059
  H      -6.669067      1.587274      8.190796
  H      -5.661574     -1.532807      3.901177
  H     -10.196146     -0.854629      3.862020
  H     -11.800982      0.430086      5.288244
  H     -10.960567      1.726704      7.245062
  H      -8.573423      1.741068      7.802782
  N      -2.748827      3.252620      4.526974
  N      -3.325506      3.279577      3.352640
  H      -3.369428      4.155788      2.839650
  H      -3.985047      2.535987      3.130493
93
Coordinates from ORCA-job orca E -6255.418523776741
  N      -2.511539      4.517501      7.156811
  Mo     -1.889162      2.910281      6.064120
  N      -2.349058      1.410153      7.301231
  C      -1.436522      1.155040      8.407828
  C      -0.793433      2.452770      8.883416
  N      -0.264591      3.204999      7.722998
  C      -0.207257      4.662657      7.946954
  C      -1.614932      5.254148      8.013929
  C       1.032563      2.668121      7.227772
  C       1.026843      2.713440      5.696331
  N      -0.211533      2.128105      5.236981
  H      -1.555115      6.325275      7.726152
  H      -1.985313      5.251302      9.065023
  H       0.337543      5.091977      7.093780
  H       0.364047      4.898388      8.864811
  H       1.909220      2.180029      5.298388
  H       1.123267      3.768241      5.367394
  H       1.109403      1.621387      7.551008
  H       1.874230      3.231341      7.670249
  H      -1.961798      0.696126      9.265741
  H      -0.653297      0.428276      8.098023
  H      -1.559599      3.077933      9.360648
  H       0.002936      2.252791      9.624493
  C      -3.876159      5.011716      7.233283
  C      -4.835694      4.259916      6.369205
  C      -6.063717      4.655348      5.987191
  C      -6.908720      3.854063      5.100820
  N      -6.317493      2.936446      4.327313
  C      -7.077206      2.283532      3.421034
  N      -8.370949      2.432131      3.188715
  C      -9.019947      3.308330      4.010550
  C     -10.418843      3.477248      3.861602
  C     -11.108328      4.336083      4.691477
  C     -10.430329      5.059334      5.700293
  C      -9.064881      4.926921      5.856452
  C      -8.326870      4.058841      5.014023
  C      -0.203894      1.019544      4.290222
  C      -0.908840     -0.159351      4.903508
  C      -1.921421     -0.959968      4.491289
  C      -2.775406     -0.909247      3.310877
  N      -3.077934      0.271375      2.754542
  C      -3.938120      0.267624      1.711872
  N      -4.556812     -0.760942      1.155804
  C      -4.256176     -1.986007      1.688093
  C      -4.876101     -3.138244      1.148473
  C      -4.582542     -4.389497      1.655493
  C      -3.655569     -4.533187      2.710664
  C      -3.042527     -3.422030      3.260628
  C      -3.337783     -2.124867      2.777486
  C      -3.470860      0.485062      7.216453
  C      -4.673032      1.044325      7.918416
  C      -5.975417      1.014412      7.554517
  C      -6.572026      0.332375      6.412741
  N      -5.788966     -0.399295      5.613213
  C      -6.358697     -1.017655      4.556831
  N      -7.637560     -1.039766      4.223458
  C      -8.474292     -0.318211      5.028955
  C      -9.859101     -0.306441      4.730659
  C     -10.732518      0.417151      5.513264
  C     -10.255926      1.160279      6.616920
  C      -8.912129      1.165707      6.929759
  C      -7.986886      0.420642      6.154934
  H      -3.937875      6.101768      7.026023
  H      -4.223081      4.901112      8.289851
  H      -4.491260      3.276430      6.041962
  H      -6.460133      5.621580      6.312379
  H      -6.546253      1.556079      2.795328
  H     -10.921263      2.898127      3.085909
  H     -12.187054      4.456755      4.576240
  H     -10.991626      5.727243      6.355747
  H      -8.553296      5.482412      6.643198
  H       0.846467      0.694661      4.138912
  H      -0.604145      1.295337      3.301579
  H      -0.461224     -0.435811      5.865203
  H      -2.145562     -1.796975      5.157015
  H      -4.163624      1.253536      1.286880
  H      -5.583161     -2.999399      0.329565
  H      -5.065500     -5.274523      1.237705
  H      -3.421675     -5.527967      3.093377
  H      -2.321364     -3.546938      4.068272
  H      -3.197773     -0.472501      7.707049
  H      -3.704302      0.226645      6.178147
  H      -4.435785      1.589978      8.838795
  H      -6.666632      1.560741      8.196342
  H      -5.663782     -1.567644      3.912767
  H     -10.195660     -0.874132      3.862513
  H     -11.797271      0.430776      5.274412
  H     -10.954618      1.743980      7.217849
  H      -8.567751      1.754251      7.779209
  N      -2.760606      3.212833      4.533229
  N      -3.332025      3.230043      3.356621
  H      -3.382844      4.110328      2.850534
  H      -4.010534      2.497135      3.154204
93
Coordinates from ORCA-job orca E -6255.421729220373
  N      -2.518394      4.522547      7.159232
  Mo     -1.881531      2.922401      6.062839
  N      -2.349490      1.403751      7.270512
  C      -1.446376      1.128569      8.379941
  C      -0.805721      2.419374      8.874534
  N      -0.274963      3.185948      7.722014
  C      -0.216338      4.641195      7.968256
  C      -1.623315      5.233099      8.041591
  C       1.024398      2.654140      7.224322
  C       1.031850      2.725074      5.694184
  N      -0.208285      2.159969      5.213576
  H      -1.556782      6.311110      7.781791
  H      -1.999814      5.207068      9.090222
  H       0.331182      5.082969      7.123166
  H       0.353168      4.861169      8.891144
  H       1.912846      2.187171      5.298910
  H       1.143458      3.783047      5.380605
  H       1.095020      1.601685      7.529899
  H       1.865004      3.205910      7.682699
  H      -1.978407      0.658290      9.227592
  H      -0.662805      0.404475      8.064978
  H      -1.574904      3.038484      9.354908
  H      -0.010870      2.213903      9.615508
  C      -3.880483      5.025532      7.241729
  C      -4.850916      4.283189      6.380665
  C      -6.077489      4.685636      5.999685
  C      -6.922454      3.887362      5.107987
  N      -6.330893      2.973857      4.329240
  C      -7.091466      2.327144      3.418422
  N      -8.384609      2.480119      3.184758
  C      -9.032771      3.352238      4.011520
  C     -10.431868      3.523708      3.862938
  C     -11.121704      4.375537      4.699955
  C     -10.443740      5.089802      5.715468
  C      -9.078110      4.955644      5.870780
  C      -8.340218      4.094084      5.021549
  C      -0.202774      1.073277      4.239952
  C      -0.852665     -0.135142      4.859131
  C      -1.857172     -0.958761      4.472982
  C      -2.737755     -0.928775      3.311408
  N      -3.057369      0.242878      2.744553
  C      -3.933270      0.220277      1.716118
  N      -4.552532     -0.819525      1.179987
  C      -4.237437     -2.035381      1.725723
  C      -4.858360     -3.199401      1.212245
  C      -4.553006     -4.441516      1.734546
  C      -3.612881     -4.565529      2.780572
  C      -2.997884     -3.442979      3.304847
  C      -3.303829     -2.154319      2.804675
  C      -3.471609      0.481881      7.157264
  C      -4.669794      1.015406      7.886262
  C      -5.976573      0.982496      7.538539
  C      -6.579996      0.319982      6.388518
  N      -5.802660     -0.404365      5.576332
  C      -6.379470     -1.007497      4.514332
  N      -7.660159     -1.022268      4.187157
  C      -8.490407     -0.307752      5.006000
  C      -9.876833     -0.288501      4.715276
  C     -10.743750      0.430100      5.509975
  C     -10.258852      1.161529      6.617936
  C      -8.913126      1.159757      6.923527
  C      -7.995115      0.417927      6.137123
  H      -3.935060      6.116303      7.036371
  H      -4.222609      4.917744      8.299766
  H      -4.513874      3.299470      6.045329
  H      -6.472015      5.651646      6.327387
  H      -6.560261      1.601976      2.790044
  H     -10.934289      2.951042      3.082187
  H     -12.200559      4.497408      4.585404
  H     -11.005124      5.752281      6.376653
  H      -8.566467      5.504628      6.662291
  H       0.849406      0.783821      4.039080
  H      -0.653382      1.360274      3.277668
  H      -0.370512     -0.403521      5.806664
  H      -2.044810     -1.799860      5.144558
  H      -4.173004      1.199420      1.282547
  H      -5.576997     -3.076640      0.400543
  H      -5.037733     -5.334716      1.336003
  H      -3.370515     -5.553226      3.176571
  H      -2.266998     -3.550028      4.106346
  H      -3.195028     -0.495908      7.604071
  H      -3.711203      0.266058      6.110435
  H      -4.424340      1.544163      8.814524
  H      -6.665341      1.508380      8.200104
  H      -5.688640     -1.551517      3.860480
  H     -10.219959     -0.846489      3.843168
  H     -11.810015      0.449202      5.277309
  H     -10.952629      1.742526      7.227525
  H      -8.561450      1.740708      7.775538
  N      -2.776488      3.200582      4.545957
  N      -3.344739      3.235505      3.368808
  H      -3.403569      4.130302      2.887965
  H      -4.042710      2.519301      3.168522
93
Coordinates from ORCA-job orca E -6255.424825322064
  N      -2.515680      4.529943      7.138914
  Mo     -1.869741      2.921395      6.068500
  N      -2.345572      1.404153      7.272391
  C      -1.454580      1.126005      8.389895
  C      -0.815064      2.417378      8.883619
  N      -0.279948      3.178354      7.727818
  C      -0.218356      4.634724      7.972716
  C      -1.624979      5.229247      8.037857
  C       1.020905      2.640025      7.240372
  C       1.043922      2.713588      5.710536
  N      -0.199807      2.168625      5.212477
  H      -1.552438      6.309030      7.788459
  H      -2.012110      5.196508      9.081999
  H       0.333916      5.074647      7.129891
  H       0.346761      4.854057      8.898239
  H       1.921313      2.162771      5.325581
  H       1.175356      3.769588      5.398846
  H       1.081565      1.586430      7.543724
  H       1.861125      3.184272      7.707566
  H      -1.995588      0.659735      9.234027
  H      -0.671186      0.398300      8.083882
  H      -1.587154      3.038423      9.356519
  H      -0.023040      2.217254      9.628466
  C      -3.875491      5.043992      7.216806
  C      -4.854701      4.297173      6.369062
  C      -6.079080      4.701063      5.982178
  C      -6.923327      3.888998      5.100513
  N      -6.330868      2.962221      4.337590
  C      -7.090699      2.300109      3.437760
  N      -8.382665      2.450560      3.199505
  C      -9.031529      3.336965      4.010326
  C     -10.430401      3.505928      3.857287
  C     -11.121745      4.369670      4.680629
  C     -10.445268      5.099090      5.685887
  C      -9.079785      4.968172      5.844525
  C      -8.340571      4.094521      5.009314
  C      -0.195614      1.097921      4.219196
  C      -0.807880     -0.135212      4.830606
  C      -1.814141     -0.961285      4.453213
  C      -2.714574     -0.917987      3.307739
  N      -3.023690      0.260956      2.747365
  C      -3.909812      0.255107      1.729783
  N      -4.547046     -0.773512      1.193090
  C      -4.246221     -1.995607      1.732841
  C      -4.889615     -3.148161      1.221471
  C      -4.603475     -4.396080      1.739756
  C      -3.661195     -4.538860      2.780826
  C      -3.023536     -3.428273      3.302826
  C      -3.307587     -2.132974      2.805323
  C      -3.469804      0.488154      7.144151
  C      -4.664370      1.010025      7.888418
  C      -5.973583      0.967000      7.553535
  C      -6.576520      0.298767      6.407252
  N      -5.797951     -0.437422      5.606753
  C      -6.372651     -1.051469      4.550179
  N      -7.651831     -1.068186      4.219709
  C      -8.482934     -0.340654      5.026388
  C      -9.868077     -0.322019      4.730743
  C     -10.735187      0.411678      5.511093
  C     -10.251673      1.159507      6.608253
  C      -8.907185      1.158129      6.918762
  C      -7.989556      0.400012      6.148233
  H      -3.922148      6.131733      6.995226
  H      -4.213822      4.956313      8.277330
  H      -4.526265      3.308436      6.042876
  H      -6.472478      5.671991      6.294962
  H      -6.557956      1.563538      2.823762
  H     -10.931410      2.921005      3.085043
  H     -12.200373      4.488907      4.563412
  H     -11.007580      5.770641      6.336703
  H      -8.569639      5.529378      6.628131
  H       0.854984      0.837486      3.977239
  H      -0.687452      1.395816      3.281924
  H      -0.303686     -0.409493      5.764756
  H      -1.983634     -1.812368      5.116418
  H      -4.143322      1.239233      1.304162
  H      -5.611218     -3.011903      0.414786
  H      -5.106439     -5.279315      1.342083
  H      -3.435471     -5.531058      3.174847
  H      -2.291958     -3.547282      4.101653
  H      -3.194290     -0.502115      7.562594
  H      -3.715061      0.299290      6.093342
  H      -4.412212      1.538664      8.814738
  H      -6.663045      1.484831      8.220523
  H      -5.680501     -1.604832      3.906188
  H     -10.209685     -0.892271      3.866277
  H     -11.800456      0.430467      5.274881
  H     -10.945531      1.753211      7.204980
  H      -8.555972      1.753098      7.761082
  N      -2.786509      3.156504      4.553904
  N      -3.351533      3.205804      3.375792
  H      -3.415394      4.112475      2.918035
  H      -4.071707      2.509179      3.183095
93
Coordinates from ORCA-job orca E -6255.427709670248
  N      -2.516805      4.532217      7.130328
  Mo     -1.864032      2.924865      6.071019
  N      -2.342421      1.399454      7.260134
  C      -1.460129      1.110342      8.381479
  C      -0.821008      2.398428      8.883179
  N      -0.285289      3.164397      7.729102
  C      -0.223165      4.620283      7.984161
  C      -1.630007      5.214515      8.049077
  C       1.016468      2.626227      7.243041
  C       1.050591      2.715090      5.714769
  N      -0.196939      2.192127      5.199409
  H      -1.554580      6.298025      7.818434
  H      -2.025740      5.164947      9.088966
  H       0.331252      5.065418      7.145459
  H       0.339566      4.832455      8.912659
  H       1.923397      2.155788      5.332042
  H       1.199038      3.771624      5.413173
  H       1.069884      1.569341      7.536040
  H       1.855994      3.161536      7.721491
  H      -2.008317      0.641235      9.219341
  H      -0.677458      0.381488      8.076847
  H      -1.594584      3.017495      9.356186
  H      -0.029031      2.198234      9.627697
  C      -3.875918      5.052767      7.207378
  C      -4.863036      4.307437      6.366817
  C      -6.085627      4.714326      5.976750
  C      -6.930065      3.897676      5.098551
  N      -6.339040      2.962637      4.343800
  C      -7.100190      2.295196      3.449149
  N      -8.391190      2.448123      3.206940
  C      -9.038790      3.344254      4.008699
  C     -10.436718      3.516878      3.852105
  C     -11.127066      4.388421      4.668616
  C     -10.449869      5.122286      5.669986
  C      -9.084744      4.988314      5.831470
  C      -8.346650      4.106833      5.003329
  C      -0.192838      1.139168      4.185464
  C      -0.754615     -0.119335      4.794393
  C      -1.756749     -0.957903      4.432613
  C      -2.682270     -0.916639      3.308078
  N      -2.993194      0.261571      2.745728
  C      -3.896150      0.257276      1.744424
  N      -4.547262     -0.770209      1.221157
  C      -4.247032     -1.991254      1.763925
  C      -4.907377     -3.141392      1.268591
  C      -4.626528     -4.388711      1.791222
  C      -3.672491     -4.533394      2.821344
  C      -3.017504     -3.425323      3.326880
  C      -3.294476     -2.130202      2.824261
  C      -3.467161      0.487330      7.111818
  C      -4.658661      0.988130      7.875719
  C      -5.970774      0.936182      7.554488
  C      -6.576065      0.273691      6.406236
  N      -5.799401     -0.467647      5.608284
  C      -6.376133     -1.079660      4.551051
  N      -7.655027     -1.090724      4.219357
  C      -8.483271     -0.356868      5.023154
  C      -9.867979     -0.330416      4.725336
  C     -10.731379      0.412558      5.501021
  C     -10.244474      1.162830      6.595243
  C      -8.900515      1.153576      6.908177
  C      -7.987244      0.384589      6.143242
  H      -3.916079      6.139093      6.978699
  H      -4.209710      4.974706      8.269551
  H      -4.543356      3.315664      6.041597
  H      -6.477005      5.688120      6.282881
  H      -6.568894      1.550903      2.843016
  H     -10.938154      2.927869      3.083145
  H     -12.205198      4.510014      4.549037
  H     -11.011069      5.799716      6.315728
  H      -8.574369      5.553442      6.612149
  H       0.854990      0.917282      3.899114
  H      -0.731961      1.440868      3.276733
  H      -0.223368     -0.393390      5.713686
  H      -1.897136     -1.817479      5.091646
  H      -4.131498      1.240711      1.318106
  H      -5.638952     -3.003790      0.471116
  H      -5.143218     -5.269502      1.405817
  H      -3.451627     -5.524949      3.219791
  H      -2.277294     -3.545679      4.117458
  H      -3.189867     -0.516492      7.495239
  H      -3.717885      0.331255      6.056686
  H      -4.401204      1.510085      8.804411
  H      -6.659233      1.440141      8.233156
  H      -5.685615     -1.636904      3.908698
  H     -10.211961     -0.901763      3.862480
  H     -11.796167      0.437502      5.263051
  H     -10.935129      1.765137      7.187141
  H      -8.545950      1.751885      7.746809
  N      -2.801310      3.131773      4.567861
  N      -3.366569      3.211784      3.390916
  H      -3.440528      4.135466      2.968856
  H      -4.109873      2.538463      3.198519
93
Coordinates from ORCA-job orca E -6255.430434681379
  N      -2.518120      4.532088      7.122788
  Mo     -1.862617      2.925025      6.075953
  N      -2.339942      1.394113      7.252480
  C      -1.464609      1.095206      8.376516
  C      -0.824507      2.380223      8.884286
  N      -0.289503      3.150241      7.731205
  C      -0.227558      4.605950      7.993803
  C      -1.634796      5.199605      8.058626
  C       1.011915      2.611730      7.244946
  C       1.054200      2.715443      5.718564
  N      -0.198091      2.215346      5.188257
  H      -1.557995      6.285972      7.844296
  H      -2.038288      5.134023      9.094163
  H       0.327859      5.054942      7.157794
  H       0.333371      4.813164      8.924318
  H       1.920946      2.147872      5.335037
  H       1.218665      3.772228      5.427201
  H       1.058536      1.551936      7.528399
  H       1.851420      3.138502      7.732571
  H      -2.019512      0.624831      9.209102
  H      -0.683738      0.364313      8.072983
  H      -1.598432      2.997746      9.358665
  H      -0.031484      2.179830      9.627238
  C      -3.877461      5.057036      7.198130
  C      -4.870829      4.311587      6.364544
  C      -6.091393      4.720758      5.969996
  C      -6.935686      3.901185      5.094848
  N      -6.345875      2.956071      4.349939
  C      -7.107090      2.283620      3.459727
  N      -8.396616      2.439943      3.211261
  C      -9.043756      3.347348      4.001745
  C     -10.439748      3.525120      3.838294
  C     -11.129826      4.406785      4.645123
  C     -10.453251      5.145428      5.642761
  C      -9.088916      5.006753      5.810429
  C      -8.351182      4.115505      4.992332
  C      -0.192367      1.180525      4.153425
  C      -0.703861     -0.102431      4.754972
  C      -1.701341     -0.952545      4.405218
  C      -2.650942     -0.911992      3.302344
  N      -2.961628      0.265482      2.737290
  C      -3.881298      0.264333      1.752636
  N      -4.547594     -0.761323      1.244020
  C      -4.249388     -1.981564      1.789749
  C      -4.928513     -3.127590      1.310555
  C      -4.655379     -4.374694      1.838225
  C      -3.690352     -4.522216      2.857568
  C      -3.016257     -3.418025      3.346361
  C      -3.283442     -2.123182      2.838108
  C      -3.465452      0.486014      7.087755
  C      -4.651997      0.966911      7.872176
  C      -5.966798      0.905188      7.565343
  C      -6.573600      0.246800      6.415924
  N      -5.797770     -0.501574      5.623651
  C      -6.374971     -1.113037      4.565910
  N      -7.652902     -1.117537      4.230649
  C      -8.479396     -0.375240      5.028087
  C      -9.862933     -0.340027      4.725277
  C     -10.723264      0.414111      5.493440
  C     -10.234350      1.167674      6.584756
  C      -8.891771      1.149493      6.902974
  C      -7.982201      0.367853      6.146467
  H      -3.912016      6.141515      6.961462
  H      -4.206653      4.988138      8.261832
  H      -4.559978      3.316509      6.042109
  H      -6.480446      5.697818      6.268756
  H      -6.577506      1.530827      2.862319
  H     -10.940672      2.931747      3.072337
  H     -12.206938      4.532079      4.520434
  H     -11.013750      5.830413      6.281111
  H      -8.579336      5.576115      6.588550
  H       0.850679      0.999492      3.825774
  H      -0.775874      1.484634      3.273949
  H      -0.147632     -0.379109      5.658659
  H      -1.812760     -1.821710      5.057250
  H      -4.117248      1.247502      1.326381
  H      -5.669511     -2.986974      0.522439
  H      -5.187014     -5.252149      1.465885
  H      -3.476267     -5.513156      3.261202
  H      -2.268465     -3.542814      4.129071
  H      -3.186130     -0.529246      7.437943
  H      -3.723053      0.360397      6.029907
  H      -4.388881      1.483657      8.802132
  H      -6.653754      1.396449      8.254873
  H      -5.685857     -1.675902      3.927327
  H     -10.208224     -0.913140      3.864126
  H     -11.786896      0.446087      5.251349
  H     -10.922128      1.780093      7.169568
  H      -8.534905      1.751612      7.737946
  N      -2.820372      3.107299      4.583494
  N      -3.385505      3.225831      3.408639
  H      -3.469878      4.167707      3.029129
  H      -4.153334      2.579239      3.214772
93
Coordinates from ORCA-job orca E -6255.432956292882
  N      -2.518258      4.530495      7.114111
  Mo     -1.862504      2.921893      6.080739
  N      -2.338330      1.387594      7.245248
  C      -1.470169      1.080288      8.372642
  C      -0.828151      2.362032      8.885757
  N      -0.292587      3.135613      7.734235
  C      -0.231536      4.591314      8.002179
  C      -1.638998      5.184665      8.065542
  C       1.008208      2.596632      7.247469
  C       1.058021      2.715600      5.723331
  N      -0.198726      2.238417      5.178542
  H      -1.560930      6.273334      7.865765
  H      -2.050371      5.104124      9.096514
  H       0.325184      5.043003      7.168428
  H       0.327010      4.795442      8.934668
  H       1.918385      2.140667      5.337187
  H       1.237640      3.772752      5.443089
  H       1.048403      1.534103      7.521612
  H       1.847803      3.115069      7.743674
  H      -2.032731      0.610273      9.200166
  H      -0.691781      0.346310      8.071386
  H      -1.601810      2.978680      9.361712
  H      -0.034695      2.160215      9.627618
  C      -3.878509      5.058325      7.186465
  C      -4.876775      4.311860      6.359068
  C      -6.095287      4.723729      5.959533
  C      -6.941563      3.902843      5.088654
  N      -6.355558      2.946316      4.352654
  C      -7.119186      2.270591      3.467633
  N      -8.407649      2.432056      3.214990
  C      -9.051305      3.351559      3.995277
  C     -10.445289      3.536125      3.827429
  C     -11.132665      4.429029      4.625466
  C     -10.454058      5.171688      5.617880
  C      -9.090308      5.026466      5.789471
  C      -8.355580      4.124424      4.980526
  C      -0.190254      1.223006      4.122250
  C      -0.650704     -0.082850      4.713122
  C      -1.643050     -0.944457      4.374766
  C      -2.618339     -0.904379      3.295537
  N      -2.930814      0.271634      2.727589
  C      -3.869647      0.272296      1.761887
  N      -4.551553     -0.752356      1.271126
  C      -4.252631     -1.971038      1.819744
  C      -4.949949     -3.113770      1.359171
  C      -4.681280     -4.359923      1.891917
  C      -3.702327     -4.508486      2.897617
  C      -3.009424     -3.407360      3.367118
  C      -3.270376     -2.113689      2.853284
  C      -3.464565      0.482658      7.065312
  C      -4.646959      0.943227      7.868250
  C      -5.964125      0.871142      7.574399
  C      -6.572105      0.218242      6.422532
  N      -5.797321     -0.535380      5.634131
  C      -6.375211     -1.143814      4.574519
  N      -7.652323     -1.140736      4.235834
  C      -8.476807     -0.391811      5.028767
  C      -9.859040     -0.346434      4.721132
  C     -10.715748      0.417452      5.483648
  C     -10.224415      1.171356      6.573883
  C      -8.883320      1.142799      6.897353
  C      -7.978024      0.350108      6.147153
  H      -3.908224      6.140823      6.941825
  H      -4.204013      4.997782      8.251342
  H      -4.575083      3.312693      6.040855
  H      -6.480728      5.704540      6.251096
  H      -6.593950      1.508805      2.877754
  H     -10.947935      2.938991      3.065461
  H     -12.208793      4.559339      4.497289
  H     -11.011737      5.865106      6.249636
  H      -8.579401      5.599357      6.564195
  H       0.846149      1.084341      3.756457
  H      -0.814261      1.527754      3.271894
  H      -0.068362     -0.363593      5.598982
  H      -1.723642     -1.823773      5.017655
  H      -4.107296      1.254747      1.335471
  H      -5.702466     -2.971045      0.582473
  H      -5.227320     -5.234876      1.534913
  H      -3.492215     -5.498191      3.306416
  H      -2.251752     -3.536783      4.139586
  H      -3.182542     -0.541933      7.384404
  H      -3.727810      0.385306      6.005719
  H      -4.379783      1.455016      8.799725
  H      -6.649695      1.349362      8.274562
  H      -5.687709     -1.710349      3.937644
  H     -10.206097     -0.918885      3.860226
  H     -11.778149      0.457640      5.237442
  H     -10.908892      1.792713      7.153166
  H      -8.523694      1.746130      7.730375
  N      -2.840465      3.079819      4.600613
  N      -3.408085      3.236446      3.430216
  H      -3.504665      4.194834      3.095301
  H      -4.200399      2.616754      3.240525
93
Coordinates from ORCA-job orca E -6255.435264566509
  N      -2.519036      4.528400      7.105818
  Mo     -1.864887      2.915073      6.086687
  N      -2.338817      1.379947      7.240890
  C      -1.476519      1.066372      8.371210
  C      -0.832062      2.345385      8.887943
  N      -0.296158      3.121462      7.737766
  C      -0.236113      4.577254      8.008561
  C      -1.643661      5.170518      8.070613
  C       1.003583      2.581954      7.249955
  C       1.059728      2.715133      5.727961
  N      -0.201030      2.259917      5.170224
  H      -1.564060      6.261048      7.883825
  H      -2.061570      5.076614      9.097475
  H       0.321555      5.030480      7.176244
  H       0.320407      4.780083      8.942445
  H       1.913783      2.133484      5.338657
  H       1.253321      3.772387      5.458147
  H       1.038316      1.517142      7.515866
  H       1.843525      3.092749      7.753334
  H      -2.046016      0.598101      9.194844
  H      -0.701151      0.328920      8.072022
  H      -1.604813      2.961634      9.365904
  H      -0.038067      2.141680      9.628489
  C      -3.880318      5.057936      7.175011
  C      -4.882212      4.309106      6.353845
  C      -6.098319      4.723891      5.948495
  C      -6.947347      3.903177      5.081858
  N      -6.365794      2.934099      4.355519
  C      -7.131862      2.255927      3.475327
  N      -8.418917      2.423812      3.217799
  C      -9.058388      3.356134      3.987202
  C     -10.450067      3.548639      3.813897
  C     -11.134328      4.453939      4.601935
  C     -10.453596      5.200454      5.589028
  C      -9.090744      5.047404      5.765710
  C      -8.359437      4.133522      4.967103
  C      -0.189818      1.264588      4.092419
  C      -0.599912     -0.063329      4.668497
  C      -1.586594     -0.936492      4.340033
  C      -2.586933     -0.896539      3.284493
  N      -2.902219      0.278197      2.714384
  C      -3.858750      0.280801      1.766892
  N      -4.553703     -0.742974      1.292247
  C      -4.253026     -1.960443      1.842404
  C      -4.965581     -3.100227      1.398270
  C      -4.700366     -4.345396      1.935501
  C      -3.709593     -4.494718      2.929104
  C      -3.000502     -3.396403      3.381520
  C      -3.256213     -2.103985      2.862480
  C      -3.466082      0.477762      7.049978
  C      -4.642668      0.921849      7.870570
  C      -5.961803      0.840228      7.589319
  C      -6.571041      0.191105      6.435946
  N      -5.797669     -0.569493      5.653078
  C      -6.375813     -1.176818      4.592775
  N      -7.651735     -1.166055      4.249920
  C      -8.474150     -0.408274      5.036287
  C      -9.854578     -0.352248      4.722557
  C     -10.707476      0.423422      5.477420
  C     -10.214038      1.178969      6.565679
  C      -8.874851      1.139493      6.895723
  C      -7.974013      0.334033      6.153820
  H      -3.906390      6.138235      6.921910
  H      -4.202826      5.005703      8.240888
  H      -4.589416      3.305229      6.041849
  H      -6.479326      5.708842      6.232461
  H      -6.611381      1.484763      2.893342
  H     -10.954679      2.947964      3.055988
  H     -12.209185      4.590163      4.469276
  H     -11.008019      5.903226      6.213327
  H      -8.578452      5.623636      6.537083
  H       0.838014      1.167781      3.691446
  H      -0.850469      1.569341      3.271287
  H       0.009253     -0.349255      5.534509
  H      -1.635752     -1.826385      4.971195
  H      -4.098464      1.263027      1.341603
  H      -5.728221     -2.955311      0.631964
  H      -5.258567     -5.218145      1.592253
  H      -3.502712     -5.483095      3.342792
  H      -2.234880     -3.530793      4.145276
  H      -3.181147     -0.553904      7.341909
  H      -3.735875      0.404799      5.990080
  H      -4.370673      1.430877      8.802088
  H      -6.645609      1.307892      8.298359
  H      -5.690212     -1.749223      3.959513
  H     -10.203223     -0.925134      3.862580
  H     -11.768284      0.472341      5.226051
  H     -10.895156      1.810633      7.137770
  H      -8.512587      1.744729      7.726283
  N      -2.862822      3.049262      4.618452
  N      -3.434001      3.240997      3.453377
  H      -3.542586      4.213778      3.163844
  H      -4.250132      2.647033      3.274241
93
Coordinates from ORCA-job orca E -6255.437389661311
  N      -2.517941      4.526176      7.095062
  Mo     -1.866445      2.906177      6.090966
  N      -2.339028      1.371056      7.234588
  C      -1.482024      1.052504      8.367876
  C      -0.836094      2.329097      8.889263
  N      -0.298978      3.108244      7.741677
  C      -0.240435      4.564095      8.014270
  C      -1.648024      5.157083      8.073252
  C       0.999985      2.568590      7.253236
  C       1.063079      2.715644      5.733363
  N      -0.201041      2.282000      5.162776
  H      -1.566848      6.249295      7.899008
  H      -2.073364      5.050524      9.095548
  H       0.318871      5.018484      7.183666
  H       0.313124      4.766824      8.949876
  H       1.911024      2.127476      5.341251
  H       1.270620      3.772722      5.473855
  H       1.029781      1.501645      7.511031
  H       1.840188      3.071830      7.763702
  H      -2.057830      0.585400      9.187647
  H      -0.708886      0.312671      8.069931
  H      -1.608091      2.944304      9.369795
  H      -0.042273      2.122155      9.629006
  C      -3.880420      5.056901      7.160454
  C      -4.884717      4.304976      6.344820
  C      -6.098221      4.723354      5.933210
  C      -6.951714      3.902078      5.072990
  N      -6.376934      2.918218      4.357510
  C      -7.147895      2.237245      3.484506
  N      -8.433712      2.412443      3.223750
  C      -9.066140      3.359447      3.981491
  C     -10.455744      3.560774      3.804878
  C     -11.134580      4.480411      4.582152
  C     -10.449173      5.231978      5.561278
  C      -9.087149      5.070184      5.740951
  C      -8.361642      4.142430      4.953270
  C      -0.187912      1.306991      4.064383
  C      -0.546216     -0.041740      4.625017
  C      -1.527570     -0.925971      4.307950
  C      -2.555116     -0.883630      3.279133
  N      -2.873234      0.290907      2.709549
  C      -3.850445      0.298196      1.783909
  N      -4.562250     -0.722492      1.327690
  C      -4.259924     -1.939800      1.877031
  C      -4.990749     -3.074999      1.451241
  C      -4.727972     -4.320062      1.989883
  C      -3.721065     -4.473425      2.966197
  C      -2.992651     -3.379858      3.399692
  C      -3.244480     -2.087451      2.878549
  C      -3.466601      0.470005      7.033166
  C      -4.639492      0.896358      7.868372
  C      -5.959918      0.803821      7.597278
  C      -6.569733      0.158274      6.441829
  N      -5.798166     -0.609103      5.663765
  C      -6.377108     -1.215250      4.603012
  N      -7.651948     -1.196720      4.256277
  C      -8.471733     -0.430062      5.036729
  C      -9.850226     -0.363035      4.717164
  C     -10.698909      0.424162      5.464944
  C     -10.203070      1.180515      6.551509
  C      -8.865815      1.129738      6.887917
  C      -7.969838      0.312041      6.153599
  H      -3.903552      6.135012      6.899268
  H      -4.200949      5.012627      8.227001
  H      -4.600398      3.296194      6.040863
  H      -6.473742      5.712871      6.208913
  H      -6.634311      1.455057      2.911553
  H     -10.964341      2.955706      3.053121
  H     -12.208206      4.623173      4.446499
  H     -10.998377      5.945756      6.177689
  H      -8.571605      5.650646      6.506996
  H       0.829196      1.252343      3.629971
  H      -0.884044      1.608406      3.272656
  H       0.091656     -0.332318      5.468664
  H      -1.545063     -1.826378      4.925361
  H      -4.090920      1.280979      1.360817
  H      -5.766407     -2.925664      0.699009
  H      -5.300649     -5.189168      1.661629
  H      -3.516322     -5.461361      3.382002
  H      -2.215210     -3.521633      4.150075
  H      -3.177546     -0.567129      7.299637
  H      -3.741474      0.420440      5.973401
  H      -4.364875      1.403027      8.800323
  H      -6.643097      1.260472      8.314114
  H      -5.693714     -1.793673      3.972921
  H     -10.200729     -0.935792      3.857880
  H     -11.758037      0.482181      5.208579
  H     -10.880561      1.822104      7.116839
  H      -8.500595      1.736015      7.716478
  N      -2.882259      3.017417      4.633891
  N      -3.459351      3.239037      3.475164
  H      -3.580194      4.223433      3.229653
  H      -4.297492      2.668209      3.313269
93
Coordinates from ORCA-job orca E -6255.439371308098
  N      -2.517262      4.525228      7.089499
  Mo     -1.872780      2.895699      6.098297
  N      -2.344112      1.361815      7.234949
  C      -1.489490      1.040298      8.369962
  C      -0.839172      2.314106      8.891749
  N      -0.302479      3.094314      7.744689
  C      -0.242731      4.550201      8.018103
  C      -1.649812      5.144382      8.077922
  C       0.993809      2.552950      7.252380
  C       1.060441      2.714317      5.734765
  N      -0.207578      2.302947      5.154960
  H      -1.565976      6.238129      7.915765
  H      -2.078947      5.026684      9.097262
  H       0.316697      5.004688      7.187584
  H       0.310899      4.752490      8.953753
  H       1.901355      2.119349      5.338260
  H       1.281781      3.770914      5.485049
  H       1.017933      1.483726      7.501546
  H       1.836114      3.047382      7.768111
  H      -2.069758      0.576780      9.188501
  H      -0.720080      0.296806      8.072953
  H      -1.608249      2.930177      9.375966
  H      -0.044119      2.103441      9.629100
  C      -3.880544      5.057166      7.152636
  C      -4.887684      4.301807      6.343372
  C      -6.097733      4.723996      5.924101
  C      -6.953153      3.901068      5.068898
  N      -6.382204      2.901493      4.368621
  C      -7.154512      2.215308      3.501397
  N      -8.438137      2.396841      3.232381
  C      -9.066602      3.359880      3.973838
  C     -10.453580      3.569381      3.787781
  C     -11.129847      4.505292      4.548786
  C     -10.443532      5.264611      5.520707
  C      -9.083265      5.094527      5.709585
  C      -8.360511      4.150926      4.938348
  C      -0.195848      1.350660      4.034875
  C      -0.503705     -0.018715      4.575112
  C      -1.477687     -0.915221      4.266183
  C      -2.528282     -0.872459      3.260812
  N      -2.849693      0.300907      2.690280
  C      -3.841893      0.310067      1.781110
  N      -4.563994     -0.709660      1.338750
  C      -4.259108     -1.925989      1.888614
  C      -5.001681     -3.059121      1.477557
  C      -4.741087     -4.302697      2.020630
  C      -3.724555     -4.456506      2.986722
  C      -2.983304     -3.365265      3.404864
  C      -3.231606     -2.074315      2.878169
  C      -3.473448      0.462484      7.030915
  C      -4.639424      0.878999      7.880543
  C      -5.960887      0.777790      7.619874
  C      -6.570873      0.130909      6.465045
  N      -5.800301     -0.647193      5.696978
  C      -6.378074     -1.257797      4.638168
  N      -7.650953     -1.232111      4.284364
  C      -8.469066     -0.451766      5.053202
  C      -9.844627     -0.373797      4.723822
  C     -10.690005      0.429335      5.458585
  C     -10.193697      1.191035      6.541198
  C      -8.859387      1.129195      6.887794
  C      -7.967419      0.295066      6.167228
  H      -3.901401      6.133077      6.883295
  H      -4.199046      5.020931      8.219929
  H      -4.612647      3.287571      6.048815
  H      -6.467592      5.718612      6.189567
  H      -6.644532      1.421819      2.940464
  H     -10.963301      2.958009      3.041761
  H     -12.201702      4.654146      4.405316
  H     -10.989864      5.991024      6.124971
  H      -8.567527      5.681260      6.470832
  H       0.808669      1.336889      3.569126
  H      -0.925622      1.649261      3.273718
  H       0.162374     -0.313774      5.395162
  H      -1.464161     -1.826576      4.867173
  H      -4.085042      1.293137      1.360457
  H      -5.785968     -2.908166      0.734561
  H      -5.323510     -5.169969      1.704660
  H      -3.522070     -5.442891      3.407477
  H      -2.199554     -3.510471      4.148120
  H      -3.181156     -0.578183      7.278338
  H      -3.756085      0.430670      5.972496
  H      -4.359825      1.387278      8.810154
  H      -6.643094      1.228454      8.341556
  H      -5.695842     -1.846417      4.016466
  H     -10.195478     -0.950140      3.867003
  H     -11.746675      0.496370      5.194113
  H     -10.868320      1.845768      7.094976
  H      -8.492609      1.739893      7.712545
  N      -2.905841      2.988107      4.654537
  N      -3.493980      3.238039      3.504007
  H      -3.622722      4.232236      3.301506
  H      -4.354434      2.690915      3.365852
93
Coordinates from ORCA-job orca E -6255.441224678980
  N      -2.514786      4.521750      7.082357
  Mo     -1.876614      2.884859      6.101191
  N      -2.347863      1.349661      7.226188
  C      -1.497033      1.023230      8.363749
  C      -0.843018      2.293578      8.889648
  N      -0.305273      3.077852      7.746048
  C      -0.244949      4.532981      8.023569
  C      -1.651596      5.127768      8.083105
  C       0.988673      2.536603      7.249283
  C       1.060682      2.717045      5.734565
  N      -0.210570      2.328682      5.144649
  H      -1.565685      6.223151      7.935058
  H      -2.086381      4.997094      9.098227
  H       0.315489      4.989569      7.194934
  H       0.307272      4.733354      8.960360
  H       1.894944      2.116561      5.332896
  H       1.295844      3.773445      5.497497
  H       1.006819      1.464260      7.485517
  H       1.832821      3.020196      7.772174
  H      -2.082462      0.561468      9.179381
  H      -0.730737      0.276962      8.067465
  H      -1.609639      2.909199      9.378263
  H      -0.048158      2.076749      9.625377
  C      -3.878836      5.054777      7.144776
  C      -4.887689      4.297748      6.339101
  C      -6.094273      4.725048      5.912767
  C      -6.953785      3.901715      5.062863
  N      -6.389784      2.888135      4.373402
  C      -7.166685      2.200054      3.512394
  N      -8.448451      2.388814      3.239785
  C      -9.069846      3.365442      3.969634
  C     -10.454590      3.583809      3.779354
  C     -11.125265      4.533722      4.528673
  C     -10.434498      5.297835      5.492941
  C      -9.075626      5.118818      5.685920
  C      -8.358672      4.161573      4.926353
  C      -0.198148      1.400849      4.002890
  C      -0.450131      0.012307      4.523191
  C      -1.415772     -0.898036      4.228402
  C      -2.495117     -0.855092      3.254449
  N      -2.820230      0.316611      2.682825
  C      -3.836091      0.329283      1.800728
  N      -4.578487     -0.686928      1.385075
  C      -4.271326     -1.901685      1.936709
  C      -5.035341     -3.030219      1.553171
  C      -4.774961     -4.271871      2.100043
  C      -3.736676     -4.428803      3.042011
  C      -2.973185     -3.342583      3.432253
  C      -3.220292     -2.053052      2.900897
  C      -3.477356      0.450826      7.014558
  C      -4.640693      0.852018      7.875141
  C      -5.962189      0.739781      7.620636
  C      -6.570520      0.094455      6.463670
  N      -5.800724     -0.690777      5.701692
  C      -6.378093     -1.301952      4.642984
  N      -7.649320     -1.269670      4.283840
  C      -8.465646     -0.480135      5.045324
  C      -9.838687     -0.392740      4.708720
  C     -10.681006      0.421315      5.435146
  C     -10.183979      1.184620      6.515978
  C      -8.852140      1.112966      6.870308
  C      -7.963937      0.267477      6.158678
  H      -3.897758      6.129262      6.870717
  H      -4.195425      5.023453      8.212583
  H      -4.619846      3.279607      6.053219
  H      -6.458024      5.723866      6.170369
  H      -6.662901      1.396683      2.960500
  H     -10.968015      2.968434      3.039276
  H     -12.195565      4.689196      4.381416
  H     -10.975487      6.035161      6.088610
  H      -8.556989      5.709543      6.441998
  H       0.791671      1.430984      3.507600
  H      -0.961060      1.691607      3.272265
  H       0.248081     -0.283037      5.315699
  H      -1.368811     -1.818581      4.813001
  H      -4.079888      1.311698      1.379617
  H      -5.836516     -2.876164      0.829210
  H      -5.374364     -5.135170      1.806011
  H      -3.534417     -5.413572      3.466425
  H      -2.172816     -3.492864      4.156428
  H      -3.180933     -0.593023      7.241094
  H      -3.764694      0.439773      5.957052
  H      -4.360186      1.358920      8.805053
  H      -6.645817      1.180243      8.347246
  H      -5.697427     -1.897124      4.025866
  H     -10.190050     -0.969780      3.852715
  H     -11.735499      0.496277      5.164624
  H     -10.855850      1.848550      7.061949
  H      -8.483707      1.725036      7.693292
  N      -2.923996      2.965231      4.666121
  N      -3.523945      3.241567      3.525021
  H      -3.657961      4.243588      3.364296
  H      -4.405518      2.718004      3.413865
93
Coordinates from ORCA-job orca E -6255.442972444091
  N      -2.511679      4.521323      7.076900
  Mo     -1.885572      2.871636      6.109443
  N      -2.356603      1.339136      7.233421
  C      -1.506223      1.013401      8.372637
  C      -0.845247      2.281915      8.893960
  N      -0.308604      3.063944      7.748582
  C      -0.244415      4.519490      8.024018
  C      -1.649671      5.117186      8.084821
  C       0.980887      2.518291      7.246980
  C       1.054940      2.712200      5.734831
  N      -0.220627      2.347030      5.138846
  H      -1.560438      6.213495      7.946202
  H      -2.086909      4.979109      9.097829
  H       0.315617      4.973844      7.193837
  H       0.309679      4.720522      8.959533
  H       1.880959      2.103712      5.328244
  H       1.305322      3.767046      5.506302
  H       0.991032      1.443657      7.473644
  H       1.828810      2.990922      7.774089
  H      -2.094592      0.558568      9.189952
  H      -0.744694      0.261568      8.079069
  H      -1.606898      2.901043      9.386011
  H      -0.048660      2.061455      9.626868
  C      -3.876007      5.056520      7.138080
  C      -4.888208      4.295200      6.340243
  C      -6.090578      4.726295      5.903859
  C      -6.951999      3.898321      5.060550
  N      -6.393065      2.868595      4.387910
  C      -7.171678      2.174561      3.533115
  N      -8.450685      2.369508      3.252018
  C      -9.067177      3.362856      3.963941
  C     -10.449028      3.589839      3.763474
  C     -11.115839      4.557647      4.493861
  C     -10.423316      5.330953      5.449248
  C      -9.066850      5.142928      5.652422
  C      -8.353874      4.167862      4.911914
  C      -0.210417      1.444227      3.976247
  C      -0.416153      0.038415      4.471246
  C      -1.371727     -0.884377      4.181143
  C      -2.470837     -0.841027      3.229204
  N      -2.798731      0.329376      2.656695
  C      -3.827798      0.343376      1.789931
  N      -4.578575     -0.672030      1.387354
  C      -4.268426     -1.885638      1.939349
  C      -5.041062     -3.013011      1.568893
  C      -4.781395     -4.252731      2.119924
  C      -3.735224     -4.409506      3.053429
  C      -2.962200     -3.325106      3.429728
  C      -3.207406     -2.037130      2.892614
  C      -3.488177      0.441360      7.024873
  C      -4.646174      0.840000      7.894026
  C      -5.967973      0.720337      7.646054
  C      -6.574867      0.068813      6.491517
  N      -5.805412     -0.729163      5.742339
  C      -6.380777     -1.348055      4.687027
  N      -7.649643     -1.310211      4.319365
  C      -8.464707     -0.505370      5.066565
  C      -9.834323     -0.408681      4.718769
  C     -10.673891      0.422550      5.429194
  C     -10.177357      1.194322      6.504166
  C      -8.848949      1.113434      6.869873
  C      -7.964331      0.250310      6.175238
  H      -3.893085      6.128632      6.855378
  H      -4.190137      5.034212      8.206727
  H      -4.628976      3.271244      6.068097
  H      -6.447869      5.730893      6.147714
  H      -6.670774      1.360653      2.993746
  H     -10.964021      2.967208      3.030408
  H     -12.184057      4.719733      4.338203
  H     -10.960575      6.082440      6.030621
  H      -8.547469      5.740997      6.402344
  H       0.765760      1.512892      3.458149
  H      -0.999529      1.729958      3.272205
  H       0.307644     -0.258836      5.239691
  H      -1.295299     -1.815673      4.745147
  H      -4.075509      1.325816      1.371552
  H      -5.849670     -2.858503      0.853203
  H      -5.388368     -5.114558      1.836967
  H      -3.534278     -5.392612      3.482479
  H      -2.156137     -3.476261      4.147470
  H      -3.190172     -0.603850      7.241422
  H      -3.782384      0.441104      5.969094
  H      -4.362119      1.352605      8.819752
  H      -6.652286      1.159165      8.373254
  H      -5.700431     -1.954374      4.080372
  H     -10.185209     -0.991903      3.866663
  H     -11.725538      0.505079      5.149564
  H     -10.846690      1.872192      7.036190
  H      -8.479726      1.732163      7.687715
  N      -2.945560      2.939858      4.686456
  N      -3.565905      3.234714      3.557354
  H      -3.698149      4.242410      3.427649
  H      -4.469039      2.736376      3.484919
93
Coordinates from ORCA-job orca E -6255.444615698097
  N      -2.509207      4.517978      7.071281
  Mo     -1.892301      2.858279      6.114412
  N      -2.363800      1.325305      7.232939
  C      -1.514637      0.997168      8.373204
  C      -0.848496      2.263318      8.894382
  N      -0.313006      3.046805      7.749773
  C      -0.245948      4.501983      8.027053
  C      -1.649895      5.101616      8.088747
  C       0.972855      2.499109      7.243394
  C       1.051511      2.710469      5.734585
  N      -0.227491      2.368995      5.131038
  H      -1.557996      6.199054      7.962047
  H      -2.090988      4.953766      9.098567
  H       0.314359      4.956491      7.197205
  H       0.308775      4.701316      8.962450
  H       1.869815      2.095003      5.323109
  H       1.316907      3.763881      5.516734
  H       0.974779      1.421702      7.456812
  H       1.823499      2.959184      7.777254
  H      -2.105671      0.545847      9.190438
  H      -0.756977      0.241606      8.079985
  H      -1.606184      2.883679      9.390962
  H      -0.050535      2.038101      9.624334
  C      -3.873448      5.055489      7.132795
  C      -4.887944      4.292201      6.340007
  C      -6.085497      4.727493      5.892914
  C      -6.950024      3.897877      5.054726
  N      -6.398050      2.855094      4.393673
  C      -7.180252      2.158531      3.544167
  N      -8.456885      2.359948      3.258956
  C      -9.067194      3.366463      3.958462
  C     -10.446578      3.601619      3.752591
  C     -11.107788      4.583634      4.469666
  C     -10.411236      5.362554      5.417084
  C      -9.056643      5.165844      5.625882
  C      -8.349327      4.176789      4.898563
  C      -0.214947      1.492215      3.947829
  C      -0.373514      0.071016      4.416166
  C      -1.318471     -0.864923      4.133498
  C      -2.441233     -0.822515      3.209456
  N      -2.772711      0.345168      2.633645
  C      -3.821901      0.360897      1.791572
  N      -4.588489     -0.652310      1.414527
  C      -4.275250     -1.863447      1.969747
  C      -5.064105     -2.987837      1.624722
  C      -4.803518     -4.224561      2.181422
  C      -3.740259     -4.381663      3.095547
  C      -2.950636     -3.300753      3.446040
  C      -3.195366     -2.015446      2.901487
  C      -3.496590      0.428733      7.022660
  C      -4.651345      0.822448      7.898758
  C      -5.972903      0.695289      7.654750
  C      -6.577462      0.040213      6.500869
  N      -5.807938     -0.767164      5.761569
  C      -6.381837     -1.391782      4.708883
  N      -7.648935     -1.350978      4.335360
  C      -8.463224     -0.535140      5.071505
  C      -9.830345     -0.432930      4.715919
  C     -10.667942      0.410966      5.413890
  C     -10.171689      1.190367      6.483252
  C      -8.845825      1.103618      6.857196
  C      -7.963884      0.227369      6.175965
  H      -3.888592      6.126067      6.844852
  H      -4.185186      5.038818      8.202090
  H      -4.634458      3.263610      6.081306
  H      -6.436446      5.736854      6.125489
  H      -6.683418      1.336390      3.013617
  H     -10.964728      2.974353      3.025744
  H     -12.174300      4.752114      4.309463
  H     -10.943502      6.125127      5.988492
  H      -8.534691      5.768240      6.370483
  H       0.747499      1.600623      3.411244
  H      -1.027240      1.770496      3.268354
  H       0.375797     -0.225433      5.160184
  H      -1.211460     -1.804793      4.677745
  H      -4.072276      1.342046      1.372412
  H      -5.886401     -2.832716      0.925003
  H      -5.423413     -5.083594      1.918891
  H      -3.539202     -5.362315      3.530020
  H      -2.131482     -3.453031      4.148547
  H      -3.197826     -0.618221      7.227734
  H      -3.795507      0.441214      5.968099
  H      -4.365759      1.337913      8.822293
  H      -6.658910      1.129486      8.383156
  H      -5.702398     -2.006508      4.110089
  H     -10.180883     -1.021582      3.867451
  H     -11.717411      0.498179      5.127746
  H     -10.838999      1.878724      7.004187
  H      -8.475995      1.728196      7.670299
  N      -2.960497      2.922731      4.697708
  N      -3.598836      3.234543      3.580695
  H      -3.722307      4.247022      3.475042
  H      -4.523333      2.764240      3.547057
93
Coordinates from ORCA-job orca E -6255.446196829959
  N      -2.503990      4.517208      7.062254
  Mo     -1.899472      2.843845      6.121159
  N      -2.373178      1.314097      7.241766
  C      -1.525759      0.987241      8.384315
  C      -0.852379      2.251876      8.900239
  N      -0.317306      3.031379      7.753026
  C      -0.244613      4.487007      8.026753
  C      -1.646117      5.091053      8.086973
  C       0.963682      2.476935      7.243544
  C       1.047689      2.700977      5.737684
  N      -0.235437      2.384270      5.127533
  H      -1.550167      6.188912      7.967779
  H      -2.091545      4.938333      9.094078
  H       0.316686      4.937488      7.195419
  H       0.311283      4.686952      8.961236
  H       1.856685      2.075684      5.322786
  H       1.330457      3.751448      5.527514
  H       0.954230      1.397441      7.446191
  H       1.818017      2.923423      7.783143
  H      -2.119731      0.543535      9.203540
  H      -0.772990      0.225684      8.094802
  H      -1.604842      2.876695      9.399210
  H      -0.053135      2.023505      9.627890
  C      -3.866956      5.060390      7.123965
  C      -4.885941      4.294387      6.339875
  C      -6.077705      4.733410      5.879833
  C      -6.945507      3.898358      5.050991
  N      -6.399916      2.841421      4.405031
  C      -7.185300      2.138374      3.563426
  N      -8.459903      2.343325      3.274725
  C      -9.064786      3.364566      3.958577
  C     -10.442064      3.605249      3.747425
  C     -11.098002      4.603286      4.447619
  C     -10.397420      5.392364      5.383243
  C      -9.044420      5.189428      5.597510
  C      -8.342529      4.184420      4.886966
  C      -0.221657      1.534309      3.924394
  C      -0.340248      0.100441      4.364208
  C      -1.274427     -0.846487      4.083151
  C      -2.416749     -0.803610      3.182726
  N      -2.751078      0.362113      2.604962
  C      -3.816944      0.380254      1.784027
  N      -4.594507     -0.631135      1.425752
  C      -4.277420     -1.840980      1.981256
  C      -5.075637     -2.963704      1.651813
  C      -4.813276     -4.198605      2.211058
  C      -3.739048     -4.355857      3.112637
  C      -2.939499     -3.277277      3.446517
  C      -3.184303     -1.993650      2.897162
  C      -3.507970      0.418852      7.033904
  C      -4.661358      0.814605      7.911569
  C      -5.982560      0.681051      7.669759
  C      -6.584184      0.016809      6.519533
  N      -5.813827     -0.802289      5.793613
  C      -6.385233     -1.436621      4.745403
  N      -7.650381     -1.395165      4.365131
  C      -8.464639     -0.566383      5.086837
  C      -9.829194     -0.461053      4.722511
  C     -10.665557      0.397500      5.404110
  C     -10.170447      1.189108      6.464856
  C      -8.847285      1.099030      6.847896
  C      -7.967349      0.207611      6.184241
  H      -3.878455      6.128696      6.827969
  H      -4.174979      5.052879      8.194299
  H      -4.638487      3.260108      6.100172
  H      -6.421223      5.748822      6.095979
  H      -6.691254      1.307630      3.043995
  H     -10.963164      2.969872      3.029755
  H     -12.163122      4.776305      4.283135
  H     -10.925141      6.167507      5.941826
  H      -8.519820      5.799551      6.333906
  H       0.728570      1.678375      3.374684
  H      -1.052065      1.806785      3.265217
  H       0.429644     -0.195918      5.087172
  H      -1.140788     -1.794795      4.606339
  H      -4.070886      1.360784      1.366072
  H      -5.907247     -2.808350      0.963258
  H      -5.440875     -5.055903      1.961556
  H      -3.537516     -5.335066      3.550110
  H      -2.111489     -3.429684      4.138488
  H      -3.210463     -0.628745      7.236110
  H      -3.809406      0.435757      5.980008
  H      -4.375295      1.337717      8.830562
  H      -6.670643      1.115919      8.395930
  H      -5.705706     -2.060810      4.156703
  H     -10.178701     -1.058798      3.879973
  H     -11.712788      0.487341      5.110653
  H     -10.836179      1.889475      6.971612
  H      -8.477636      1.733014      7.653847
  N      -2.973432      2.905375      4.709659
  N      -3.634914      3.220380      3.605665
  H      -3.744613      4.235598      3.504006
  H      -4.578750      2.777178      3.616213
93
Coordinates from ORCA-job orca E -6255.447732213209
  N      -2.500770      4.514972      7.054552
  Mo     -1.906043      2.829683      6.127123
  N      -2.381483      1.301474      7.250557
  C      -1.536268      0.975907      8.395433
  C      -0.856395      2.239477      8.905608
  N      -0.322788      3.015223      7.755000
  C      -0.244539      4.471257      8.025979
  C      -1.643657      5.078981      8.085923
  C       0.954027      2.455186      7.242477
  C       1.043952      2.691870      5.739688
  N      -0.242305      2.397952      5.123165
  H      -1.544143      6.177267      7.974181
  H      -2.092251      4.921387      9.090810
  H       0.317391      4.918285      7.193272
  H       0.312911      4.670828      8.959538
  H       1.844445      2.057603      5.322128
  H       1.342301      3.739412      5.536483
  H       0.933579      1.373821      7.434057
  H       1.811145      2.888386      7.788532
  H      -2.133029      0.539469      9.216556
  H      -0.787986      0.208692      8.110407
  H      -1.604233      2.868425      9.406352
  H      -0.055253      2.009728      9.630693
  C      -3.861849      5.064186      7.117678
  C      -4.885560      4.296288      6.342287
  C      -6.071350      4.737596      5.868748
  C      -6.942539      3.898983      5.048319
  N      -6.403289      2.829931      4.415354
  C      -7.191425      2.122461      3.579332
  N      -8.463853      2.331665      3.287494
  C      -9.063813      3.365368      3.958339
  C     -10.438843      3.611723      3.742105
  C     -11.089574      4.623650      4.427786
  C     -10.385193      5.420463      5.353580
  C      -9.033794      5.211190      5.573078
  C      -8.337339      4.192250      4.877088
  C      -0.224352      1.574357      3.901022
  C      -0.304947      0.129458      4.310812
  C      -1.228320     -0.828035      4.029836
  C      -2.389511     -0.784808      3.153585
  N      -2.725846      0.378535      2.572563
  C      -3.810298      0.400523      1.776596
  N      -4.602420     -0.607568      1.442127
  C      -4.282402     -1.816001      1.998827
  C      -5.094050     -2.935201      1.690602
  C      -4.830774     -4.168042      2.253702
  C      -3.742727     -4.326471      3.138613
  C      -2.929638     -3.251708      3.450842
  C      -3.173283     -1.970436      2.895036
  C      -3.517942      0.407814      7.043935
  C      -4.670538      0.806949      7.921558
  C      -5.991212      0.668451      7.680238
  C      -6.588942     -0.004684      6.533122
  N      -5.817019     -0.833940      5.820293
  C      -6.385024     -1.478610      4.776504
  N      -7.648352     -1.438377      4.389939
  C      -8.463656     -0.598557      5.097475
  C      -9.826088     -0.493106      4.725310
  C     -10.662545      0.377569      5.391341
  C     -10.169561      1.181762      6.443518
  C      -8.848754      1.091255      6.834802
  C      -7.969345      0.187323      6.187853
  H      -3.869918      6.130523      6.814876
  H      -4.165569      5.064322      8.189137
  H      -4.642637      3.256816      6.122005
  H      -6.407688      5.758665      6.068874
  H      -6.699601      1.284997      3.068726
  H     -10.962688      2.970125      3.032009
  H     -12.153264      4.801465      4.259343
  H     -10.908614      6.206450      5.900940
  H      -8.506495      5.827160      6.302633
  H       0.714380      1.752818      3.341675
  H      -1.070269      1.840974      3.259986
  H       0.483660     -0.166558      5.013587
  H      -1.070403     -1.782909      4.533824
  H      -4.067408      1.380599      1.360046
  H      -5.936885     -2.778693      1.016151
  H      -5.468771     -5.022436      2.021347
  H      -3.541613     -5.303897      3.580230
  H      -2.091161     -3.405040      4.129948
  H      -3.222694     -0.640564      7.244540
  H      -3.820599      0.427132      5.990300
  H      -4.384727      1.337173      8.836456
  H      -6.681744      1.104776      8.403272
  H      -5.705047     -2.111861      4.198170
  H     -10.173867     -1.100384      3.888879
  H     -11.707900      0.467555      5.091342
  H     -10.834775      1.892078      6.936885
  H      -8.480287      1.734888      7.633655
  N      -2.983121      2.892554      4.719134
  N      -3.665442      3.205559      3.627675
  H      -3.753649      4.222265      3.516539
  H      -4.627823      2.793788      3.679980
93
Coordinates from ORCA-job orca E -6255.449253124993
  N      -2.497191      4.513118      7.045411
  Mo     -1.913664      2.815395      6.134248
  N      -2.390278      1.290752      7.266084
  C      -1.547281      0.968645      8.413547
  C      -0.859594      2.231645      8.914681
  N      -0.327698      3.000125      7.758245
  C      -0.242867      4.457179      8.022821
  C      -1.639173      5.069724      8.081237
  C       0.944198      2.431922      7.243283
  C       1.039234      2.677451      5.743080
  N      -0.250671      2.405347      5.121499
  H      -1.535880      6.167936      7.973149
  H      -2.090961      4.910738      9.084371
  H       0.319662      4.898216      7.187386
  H       0.316501      4.658443      8.954807
  H       1.830547      2.033406      5.323270
  H       1.353117      3.721334      5.544541
  H       0.911735      1.349308      7.426019
  H       1.804691      2.852105      7.794205
  H      -2.146677      0.541718      9.237805
  H      -0.803864      0.194661      8.135051
  H      -1.602079      2.866512      9.415888
  H      -0.056255      2.001952      9.637332
  C      -3.855410      5.071270      7.111129
  C      -4.886182      4.301396      6.347549
  C      -6.065492      4.744535      5.859268
  C      -6.939244      3.901880      5.047012
  N      -6.404571      2.822950      4.425070
  C      -7.194510      2.110881      3.593739
  N      -8.465308      2.322357      3.299910
  C      -9.061684      3.366526      3.959211
  C     -10.434820      3.616622      3.738410
  C     -11.081468      4.640800      4.410343
  C     -10.374151      5.445529      5.326585
  C      -9.024093      5.231595      5.551068
  C      -8.332089      4.200436      4.868834
  C      -0.229063      1.609513      3.880421
  C      -0.274825      0.155528      4.259952
  C      -1.187509     -0.810866      3.975523
  C      -2.364716     -0.766914      3.120493
  N      -2.702654      0.393504      2.535118
  C      -3.803014      0.417689      1.761174
  N      -4.606372     -0.588115      1.447532
  C      -4.282739     -1.794882      2.005711
  C      -5.102489     -2.912648      1.714068
  C      -4.836227     -4.143337      2.280387
  C      -3.737731     -4.300474      3.152787
  C      -2.916371     -3.227288      3.447708
  C      -3.160980     -1.948943      2.885909
  C      -3.528113      0.397788      7.062578
  C      -4.682189      0.803213      7.935700
  C      -6.002314      0.661248      7.693151
  C      -6.596229     -0.021124      6.549488
  N      -5.822619     -0.859211      5.848609
  C      -6.387092     -1.512853      4.808369
  N      -7.648758     -1.474144      4.415998
  C      -8.465307     -0.625201      5.110950
  C      -9.825865     -0.520359      4.731790
  C     -10.662692      0.360699      5.383538
  C     -10.171947      1.176380      6.427817
  C      -8.853315      1.086135      6.826559
  C      -7.974080      0.171482      6.194906
  H      -3.858804      6.135134      6.800054
  H      -4.152723      5.080997      8.184209
  H      -4.648091      3.256836      6.149948
  H      -6.393847      5.771649      6.040939
  H      -6.703750      1.268404      3.090704
  H     -10.960655      2.968766      3.035502
  H     -12.143980      4.822076      4.238308
  H     -10.894263      6.241065      5.863195
  H      -8.494601      5.853424      6.274032
  H       0.698788      1.820997      3.314333
  H      -1.087757      1.870715      3.254534
  H       0.530755     -0.141342      4.942777
  H      -1.007763     -1.772008      4.459865
  H      -4.063468      1.396716      1.344784
  H      -5.953973     -2.757018      1.050426
  H      -5.480393     -4.996627      2.061535
  H      -3.535493     -5.276016      3.598031
  H      -2.069651     -3.378936      4.116843
  H      -3.235675     -0.650579      7.266919
  H      -3.829566      0.413273      6.008425
  H      -4.397952      1.342195      8.845915
  H      -6.695168      1.101602      8.411529
  H      -5.706353     -2.153491      4.239039
  H     -10.171837     -1.136403      3.901015
  H     -11.706377      0.450202      5.077638
  H     -10.836818      1.895288      6.909005
  H      -8.486317      1.738738      7.618812
  N      -2.995196      2.878931      4.730575
  N      -3.703032      3.172952      3.653260
  H      -3.770138      4.187758      3.512113
  H      -4.681202      2.793307      3.755334
93
Coordinates from ORCA-job orca E -6255.450713215783
  N      -2.499214      4.506223      7.040050
  Mo     -1.921242      2.800478      6.139844
  N      -2.396945      1.276012      7.277189
  C      -1.555630      0.955690      8.426057
  C      -0.862610      2.218528      8.920483
  N      -0.334203      2.983207      7.759563
  C      -0.245704      4.440993      8.021163
  C      -1.640676      5.055233      8.080576
  C       0.934690      2.411393      7.241913
  C       1.034332      2.667580      5.744485
  N      -0.257540      2.412877      5.118131
  H      -1.535616      6.153732      7.977915
  H      -2.093715      4.892181      9.082372
  H       0.316384      4.879271      7.184036
  H       0.315425      4.642436      8.952000
  H       1.819024      2.017083      5.322426
  H       1.359389      3.709029      5.551212
  H       0.893491      1.327494      7.415300
  H       1.796746      2.820765      7.798517
  H      -2.157122      0.535569      9.252356
  H      -0.815969      0.176608      8.152434
  H      -1.601578      2.856750      9.422598
  H      -0.056154      1.990441      9.640001
  C      -3.855180      5.070816      7.107341
  C      -4.890973      4.299062      6.353039
  C      -6.064636      4.741596      5.849955
  C      -6.942593      3.899939      5.042734
  N      -6.416254      2.811796      4.426929
  C      -7.209913      2.101768      3.596660
  N      -8.478396      2.321190      3.301524
  C      -9.068044      3.374251      3.954466
  C     -10.438572      3.632877      3.730661
  C     -11.078200      4.667381      4.394490
  C     -10.365616      5.473029      5.305241
  C      -9.017343      5.249751      5.533289
  C      -8.332780      4.208257      4.859361
  C      -0.229866      1.644333      3.859298
  C      -0.239609      0.182635      4.208370
  C      -1.141414     -0.793472      3.921510
  C      -2.335195     -0.751467      3.090046
  N      -2.678398      0.404846      2.499729
  C      -3.795190      0.428348      1.749715
  N      -4.608171     -0.576869      1.459751
  C      -4.277980     -1.780837      2.020207
  C      -5.104697     -2.898439      1.748993
  C      -4.832242     -4.126018      2.319615
  C      -3.721458     -4.278828      3.177025
  C      -2.893032     -3.205480      3.451390
  C      -3.141706     -1.931447      2.882309
  C      -3.536211      0.384606      7.075054
  C      -4.689722      0.796539      7.945714
  C      -6.009816      0.654724      7.702709
  C      -6.602135     -0.032359      6.560971
  N      -5.828903     -0.877000      5.867899
  C      -6.391921     -1.536210      4.830302
  N      -7.652591     -1.497068      4.434764
  C      -8.468861     -0.641414      5.121451
  C      -9.828255     -0.535600      4.738252
  C     -10.663924      0.353389      5.380643
  C     -10.173222      1.176301      6.419293
  C      -8.855965      1.084925      6.822388
  C      -7.978238      0.162211      6.200647
  H      -3.855293      6.132709      6.790042
  H      -4.147707      5.087089      8.181560
  H      -4.656457      3.250084      6.175761
  H      -6.385610      5.773812      6.016475
  H      -6.723113      1.255223      3.096715
  H     -10.968512      2.984052      3.031735
  H     -12.139066      4.855785      4.220011
  H     -10.880084      6.276534      5.835403
  H      -8.483708      5.872106      6.252758
  H       0.686157      1.889368      3.287293
  H      -1.101189      1.899188      3.248875
  H       0.583150     -0.114392      4.870165
  H      -0.938133     -1.759603      4.386091
  H      -4.061304      1.405563      1.333178
  H      -5.966218     -2.745478      1.097851
  H      -5.481398     -4.979496      2.116975
  H      -3.515460     -5.251399      3.627064
  H      -2.037353     -3.354252      4.109692
  H      -3.247386     -0.664460      7.280858
  H      -3.836995      0.397839      6.020644
  H      -4.405437      1.340961      8.852636
  H      -6.703227      1.099040      8.418120
  H      -5.711857     -2.182299      4.266450
  H     -10.174248     -1.157260      3.911662
  H     -11.706555      0.443495      5.071341
  H     -10.836767      1.901645      6.892567
  H      -8.488744      1.743265      7.609814
  N      -3.005822      2.867062      4.740608
  N      -3.733866      3.144841      3.676273
  H      -3.772802      4.155436      3.497219
  H      -4.727319      2.801739      3.821732
93
Coordinates from ORCA-job orca E -6255.452087572937
  N      -2.499841      4.500883      7.036729
  Mo     -1.930355      2.787899      6.146838
  N      -2.404393      1.264929      7.289305
  C      -1.564287      0.944014      8.438319
  C      -0.864180      2.205504      8.927484
  N      -0.339421      2.966105      7.762493
  C      -0.245831      4.424428      8.020168
  C      -1.638542      5.042281      8.080795
  C       0.924854      2.388681      7.240556
  C       1.027261      2.655110      5.745513
  N      -0.267920      2.418499      5.116262
  H      -1.530622      6.140641      7.981640
  H      -2.093175      4.876793      9.081241
  H       0.315549      4.858926      7.180665
  H       0.317538      4.626622      8.949434
  H       1.804266      1.998380      5.319187
  H       1.363743      3.693852      5.557737
  H       0.874179      1.303731      7.404913
  H       1.790039      2.786362      7.800672
  H      -2.167649      0.530367      9.266537
  H      -0.829444      0.159351      8.167464
  H      -1.598545      2.847152      9.431907
  H      -0.054491      1.977012      9.643121
  C      -3.851367      5.077379      7.108695
  C      -4.895654      4.306734      6.366459
  C      -6.062887      4.751198      5.849587
  C      -6.942774      3.909444      5.047702
  N      -6.418774      2.813271      4.441262
  C      -7.210922      2.100567      3.612046
  N      -8.477763      2.321639      3.313084
  C      -9.066347      3.382485      3.956317
  C     -10.434972      3.643113      3.726605
  C     -11.073205      4.686633      4.378615
  C     -10.360450      5.498275      5.283187
  C      -9.013482      5.271937      5.517926
  C      -8.330792      4.221845      4.855917
  C      -0.236065      1.679901      3.839036
  C      -0.211013      0.211711      4.157078
  C      -1.100979     -0.773808      3.865341
  C      -2.308507     -0.736743      3.054218
  N      -2.657344      0.413299      2.455194
  C      -3.788430      0.431893      1.726348
  N      -4.607882     -0.574470      1.460632
  C      -4.270660     -1.773708      2.027380
  C      -5.100721     -2.893378      1.776672
  C      -4.821233     -4.115856      2.355142
  C      -3.701080     -4.260023      3.201493
  C      -2.869019     -3.184300      3.455270
  C      -3.122503     -1.916550      2.874845
  C      -3.545176      0.374883      7.088172
  C      -4.700095      0.791816      7.954114
  C      -6.020055      0.650224      7.709787
  C      -6.610946     -0.041603      6.570120
  N      -5.837579     -0.891827      5.884033
  C      -6.398817     -1.555345      4.848247
  N      -7.658641     -1.516971      4.450189
  C      -8.475089     -0.656034      5.129754
  C      -9.833375     -0.549923      4.742729
  C     -10.668279      0.346331      5.375943
  C     -10.178016      1.176289      6.409096
  C      -8.862113      1.084344      6.816501
  C      -7.985411      0.154345      6.204398
  H      -3.844838      6.137114      6.784970
  H      -4.136107      5.101474      8.184731
  H      -4.667678      3.252521      6.210426
  H      -6.374822      5.788903      5.999248
  H      -6.724022      1.250525      3.118300
  H     -10.965070      2.989563      3.032242
  H     -12.132864      4.877028      4.199265
  H     -10.873559      6.308637      5.804113
  H      -8.479729      5.898550      6.233549
  H       0.667883      1.958734      3.263132
  H      -1.118490      1.929125      3.242659
  H       0.627265     -0.085574      4.798802
  H      -0.874793     -1.744090      4.310191
  H      -4.060634      1.405415      1.305504
  H      -5.970180     -2.746308      1.134853
  H      -5.472532     -4.971280      2.168427
  H      -3.490592     -5.227981      3.659302
  H      -2.006758     -3.327293      4.106080
  H      -3.259399     -0.674357      7.297607
  H      -3.843720      0.383505      6.033139
  H      -4.417086      1.341491      8.858285
  H      -6.713715      1.098948      8.422118
  H      -5.718918     -2.205316      4.288809
  H     -10.179029     -1.176958      3.920087
  H     -11.709846      0.436647      5.063226
  H     -10.840540      1.907472      6.874700
  H      -8.495108      1.748374      7.599193
  N      -3.024012      2.856098      4.753694
  N      -3.775120      3.101736      3.703112
  H      -3.789215      4.100781      3.463850
  H      -4.781076      2.789811      3.890197
93
Coordinates from ORCA-job orca E -6255.453357180024
  N      -2.502142      4.492389      7.032559
  Mo     -1.936253      2.775314      6.149832
  N      -2.409583      1.251712      7.293991
  C      -1.571863      0.930701      8.444216
  C      -0.868582      2.191689      8.931391
  N      -0.345867      2.950833      7.764883
  C      -0.249756      4.409357      8.020589
  C      -1.641689      5.027791      8.081422
  C       0.916749      2.371205      7.241830
  C       1.023320      2.646106      5.748785
  N      -0.272478      2.421902      5.115485
  H      -1.532674      6.126370      7.986860
  H      -2.098071      4.858385      9.080299
  H       0.311557      4.842397      7.180322
  H       0.313985      4.612020      8.949562
  H       1.796009      1.985429      5.320721
  H       1.367964      3.683098      5.565831
  H       0.860178      1.285361      7.398502
  H       1.782851      2.760455      7.806526
  H      -2.178084      0.521827      9.272784
  H      -0.839878      0.142083      8.176623
  H      -1.601413      2.834172      9.437060
  H      -0.056968      1.963516      9.644890
  C      -3.850179      5.077922      7.103546
  C      -4.899661      4.307274      6.369896
  C      -6.062162      4.752032      5.841271
  C      -6.949029      3.911246      5.048525
  N      -6.434673      2.804081      4.451608
  C      -7.229851      2.092574      3.624242
  N      -8.494499      2.321699      3.322630
  C      -9.075450      3.392075      3.958155
  C     -10.441758      3.660781      3.725749
  C     -11.072762      4.715118      4.368364
  C     -10.354306      5.529087      5.265914
  C      -9.008991      5.294226      5.503824
  C      -8.334073      4.233088      4.851707
  C      -0.236685      1.708346      3.824197
  C      -0.180380      0.235579      4.114927
  C      -1.060144     -0.757842      3.819013
  C      -2.280500     -0.723332      3.027792
  N      -2.636625      0.422684      2.425212
  C      -3.780450      0.436996      1.715622
  N      -4.603127     -0.571199      1.467315
  C      -4.257568     -1.767204      2.036026
  C      -5.087663     -2.889909      1.800099
  C      -4.799695     -4.108624      2.382929
  C      -3.671971     -4.244840      3.220385
  C      -2.839245     -3.165859      3.459066
  C      -3.099311     -1.903139      2.870857
  C      -3.552699      0.364315      7.092874
  C      -4.706831      0.788169      7.956497
  C      -6.027380      0.649188      7.712929
  C      -6.619714     -0.047401      6.576832
  N      -5.848360     -0.903140      5.895672
  C      -6.411115     -1.572058      4.864110
  N      -7.671429     -1.534246      4.466943
  C      -8.486022     -0.667365      5.141397
  C      -9.844233     -0.560684      4.754162
  C     -10.676512      0.342662      5.381043
  C     -10.183700      1.178943      6.407905
  C      -8.867840      1.086385      6.815711
  C      -7.993889      0.149587      6.210055
  H      -3.838463      6.135688      6.774038
  H      -4.131657      5.108759      8.180258
  H      -4.679172      3.248132      6.233036
  H      -6.365311      5.794628      5.976253
  H      -6.747209      1.237852      3.134414
  H     -10.976580      3.005467      3.036602
  H     -12.130898      4.911813      4.186579
  H     -10.861315      6.348007      5.779504
  H      -8.470878      5.922636      6.214706
  H       0.655959      2.016535      3.245496
  H      -1.128939      1.951262      3.239969
  H       0.671496     -0.061310      4.738694
  H      -0.812472     -1.732632      4.242243
  H      -4.060265      1.408076      1.294172
  H      -5.963913     -2.748042      1.166290
  H      -5.450860     -4.966628      2.207624
  H      -3.455700     -5.209091      3.683415
  H      -1.971886     -3.303339      4.104481
  H      -3.270856     -0.685596      7.304344
  H      -3.850147      0.371160      6.037327
  H      -4.422526      1.341431      8.858142
  H      -6.719746      1.103541      8.423058
  H      -5.732649     -2.226081      4.307634
  H     -10.191920     -1.192826      3.936237
  H     -11.718005      0.433401      5.068009
  H     -10.844138      1.915399      6.868253
  H      -8.498541      1.755391      7.593173
  N      -3.034979      2.842600      4.761264
  N      -3.800003      3.066080      3.720100
  H      -3.779901      4.050290      3.426529
  H      -4.819334      2.795905      3.940108
93
Coordinates from ORCA-job orca E -6255.454558209796
  N      -2.506811      4.482645      7.029822
  Mo     -1.943246      2.761315      6.153012
  N      -2.415277      1.237925      7.294749
  C      -1.580889      0.915923      8.447223
  C      -0.875813      2.176480      8.934577
  N      -0.354414      2.935438      7.768002
  C      -0.256081      4.393685      8.021992
  C      -1.647017      5.012327      8.083225
  C       0.906362      2.354243      7.242876
  C       1.017042      2.638417      5.751801
  N      -0.278977      2.425267      5.114886
  H      -1.537005      6.111095      7.993172
  H      -2.105093      4.838698      9.080430
  H       0.304966      4.825482      7.181013
  H       0.307943      4.596920      8.950664
  H       1.786167      1.975236      5.321279
  H       1.368628      3.674073      5.574717
  H       0.844871      1.267584      7.391747
  H       1.773481      2.735574      7.811334
  H      -2.190781      0.510771      9.274891
  H      -0.851338      0.124298      8.182614
  H      -1.607795      2.818743      9.441706
  H      -0.063162      1.947710      9.646607
  C      -3.849956      5.078810      7.101557
  C      -4.905880      4.310655      6.377634
  C      -6.062844      4.759420      5.838898
  C      -6.956559      3.921809      5.053868
  N      -6.449197      2.806447      4.464671
  C      -7.245283      2.096154      3.638178
  N      -8.508106      2.330609      3.333809
  C      -9.083944      3.408171      3.962963
  C     -10.448153      3.683112      3.727593
  C     -11.073702      4.746504      4.361340
  C     -10.351261      5.562978      5.252849
  C      -9.007601      5.321327      5.494490
  C      -8.338681      4.251133      4.851665
  C      -0.238434      1.739271      3.808524
  C      -0.146966      0.262613      4.067621
  C      -1.013760     -0.740575      3.767413
  C      -2.247100     -0.712660      2.997400
  N      -2.612691      0.427016      2.388460
  C      -3.769015      0.433478      1.698771
  N      -4.593440     -0.577773      1.472500
  C      -4.238340     -1.768259      2.047313
  C      -5.068763     -2.894632      1.832048
  C      -4.771907     -4.106899      2.423859
  C      -3.635936     -4.231791      3.251522
  C      -2.802245     -3.149017      3.469473
  C      -3.069298     -1.893910      2.868315
  C      -3.559919      0.352361      7.092010
  C      -4.713371      0.778720      7.955005
  C      -6.034340      0.642248      7.712665
  C      -6.629485     -0.053916      6.577814
  N      -5.860641     -0.911154      5.895574
  C      -6.426513     -1.579602      4.865550
  N      -7.687666     -1.541008      4.471618
  C      -8.499525     -0.672201      5.146857
  C      -9.858111     -0.563180      4.761907
  C     -10.686954      0.343911      5.388021
  C     -10.190369      1.181138      6.412111
  C      -8.874184      1.085786      6.818291
  C      -8.003782      0.145526      6.213190
  H      -3.831403      6.134560      6.766311
  H      -4.126859      5.116832      8.179175
  H      -4.696122      3.245670      6.259430
  H      -6.354980      5.806909      5.960898
  H      -6.765409      1.238098      3.151274
  H     -10.986474      3.026238      3.042727
  H     -12.130392      4.947863      4.176660
  H     -10.853381      6.389097      5.759577
  H      -8.466312      5.951521      6.201397
  H       0.641097      2.080795      3.228347
  H      -1.141056      1.974303      3.237627
  H       0.720417     -0.032169      4.670494
  H      -0.741829     -1.718785      4.167245
  H      -4.057766      1.400331      1.273798
  H      -5.952359     -2.760236      1.206909
  H      -5.423123     -4.967876      2.264258
  H      -3.413503     -5.190017      3.723931
  H      -1.930117     -3.279006      4.110141
  H      -3.279769     -0.697859      7.304314
  H      -3.856031      0.359321      6.036022
  H      -4.428046      1.332646      8.855897
  H      -6.724637      1.098817      8.423346
  H      -5.750568     -2.234404      4.307465
  H     -10.208862     -1.196057      3.945902
  H     -11.728631      0.436712      5.076350
  H     -10.848144      1.920375      6.871718
  H      -8.501546      1.755679      7.593350
  N      -3.050651      2.821232      4.771025
  N      -3.826943      3.016900      3.735898
  H      -3.775080      3.977105      3.374578
  H      -4.857341      2.772770      3.970167
93
Coordinates from ORCA-job orca E -6255.455703833356
  N      -2.507994      4.474523      7.026662
  Mo     -1.950529      2.749305      6.156031
  N      -2.421627      1.227940      7.299101
  C      -1.589075      0.908962      8.454122
  C      -0.881898      2.169399      8.938853
  N      -0.360233      2.925669      7.771207
  C      -0.258710      4.383865      8.021083
  C      -1.648950      5.003016      8.081732
  C       0.898417      2.341307      7.245302
  C       1.010171      2.629130      5.755196
  N      -0.286165      2.422298      5.117658
  H      -1.538825      6.101795      7.992701
  H      -2.108137      4.828499      9.078196
  H       0.301775      4.812865      7.178374
  H       0.306132      4.589707      8.948767
  H       1.776350      1.963259      5.323383
  H       1.367241      3.663427      5.580344
  H       0.833320      1.254222      7.389837
  H       1.767387      2.717154      7.814612
  H      -2.201646      0.509092      9.282397
  H      -0.861205      0.114563      8.193983
  H      -1.612938      2.812406      9.446393
  H      -0.069182      1.939718      9.650607
  C      -3.846888      5.080793      7.095458
  C      -4.908855      4.312756      6.381610
  C      -6.060067      4.766828      5.834458
  C      -6.958969      3.929945      5.056586
  N      -6.456436      2.808287      4.474493
  C      -7.254656      2.096260      3.651665
  N      -8.517159      2.333314      3.346775
  C      -9.088140      3.417435      3.969178
  C     -10.451467      3.696360      3.732946
  C     -11.072014      4.768229      4.357541
  C     -10.345279      5.589371      5.241229
  C      -9.002733      5.343076      5.484770
  C      -8.339119      4.264250      4.851067
  C      -0.242264      1.758534      3.799918
  C      -0.120056      0.279287      4.029681
  C      -0.975826     -0.730624      3.722553
  C      -2.219459     -0.703354      2.969051
  N      -2.589525      0.433115      2.356889
  C      -3.754225      0.435566      1.680456
  N      -4.580545     -0.576824      1.467371
  C      -4.221174     -1.763838      2.047020
  C      -5.051799     -2.892639      1.845326
  C      -4.750418     -4.099989      2.444897
  C      -3.610805     -4.217382      3.268775
  C      -2.776201     -3.132512      3.472704
  C      -3.046181     -1.883449      2.859850
  C      -3.567482      0.342420      7.098683
  C      -4.721939      0.773306      7.958628
  C      -6.043049      0.639094      7.715352
  C      -6.639513     -0.059290      6.582544
  N      -5.871710     -0.918591      5.901259
  C      -6.439474     -1.589181      4.873588
  N      -7.701349     -1.551521      4.481171
  C      -8.511805     -0.679939      5.155160
  C      -9.870309     -0.570158      4.770510
  C     -10.697290      0.340996      5.393623
  C     -10.198862      1.180866      6.414446
  C      -8.882666      1.084362      6.820775
  C      -8.014100      0.140569      6.218508
  H      -3.822355      6.133620      6.751761
  H      -4.121264      5.129351      8.173373
  H      -4.713324      3.243492      6.283186
  H      -6.341174      5.818943      5.942839
  H      -6.777457      1.234316      3.169150
  H     -10.993447      3.036382      3.053906
  H     -12.127945      4.972315      4.171401
  H     -10.842852      6.422459      5.741061
  H      -8.458206      5.976715      6.186194
  H       0.626565      2.128141      3.220565
  H      -1.152608      1.984917      3.237832
  H       0.760238     -0.012827      4.614918
  H      -0.686127     -1.713286      4.098481
  H      -4.048390      1.399869      1.253349
  H      -5.939253     -2.763491      1.224415
  H      -5.401917     -4.962601      2.295147
  H      -3.385853     -5.170918      3.749436
  H      -1.902407     -3.255273      4.112807
  H      -3.287780     -0.706861      7.315646
  H      -3.862143      0.346902      6.042237
  H      -4.436275      1.330057      8.857727
  H      -6.732925      1.099845      8.423733
  H      -5.764486     -2.245854      4.316431
  H     -10.222437     -1.205252      3.956791
  H     -11.738901      0.434816      5.081911
  H     -10.855364      1.922862      6.871483
  H      -8.508171      1.756422      7.593050
  N      -3.068910      2.796330      4.781570
  N      -3.857314      2.966725      3.753617
  H      -3.770256      3.900977      3.337178
  H      -4.895117      2.772892      4.017672
93
Coordinates from ORCA-job orca E -6255.456820137856
  N      -2.510993      4.462050      7.022468
  Mo     -1.952782      2.733475      6.157805
  N      -2.425245      1.215749      7.301025
  C      -1.598025      0.900804      8.461820
  C      -0.892331      2.162142      8.945663
  N      -0.367372      2.916352      7.778567
  C      -0.265202      4.374393      8.024915
  C      -1.655663      4.991808      8.080554
  C       0.891408      2.330106      7.254799
  C       1.008500      2.620541      5.765539
  N      -0.285999      2.415411      5.123672
  H      -1.547280      6.090721      7.991351
  H      -2.118472      4.816855      9.075228
  H       0.296867      4.801150      7.182172
  H       0.297560      4.583233      8.953246
  H       1.775350      1.954215      5.335495
  H       1.368438      3.654447      5.593475
  H       0.823919      1.242652      7.395870
  H       1.760008      2.702718      7.826816
  H      -2.215461      0.505607      9.288643
  H      -0.870084      0.104433      8.208714
  H      -1.624722      2.805663      9.450516
  H      -0.081958      1.932783      9.660309
  C      -3.845892      5.078127      7.085484
  C      -4.912956      4.310601      6.379937
  C      -6.058229      4.770225      5.823452
  C      -6.967596      3.934563      5.056829
  N      -6.476505      2.802647      4.484228
  C      -7.279878      2.091395      3.666137
  N      -8.540911      2.336030      3.360789
  C      -9.102200      3.429586      3.976117
  C     -10.463837      3.717603      3.740879
  C     -11.074164      4.800921      4.356123
  C     -10.338626      5.624946      5.229841
  C      -8.997717      5.369197      5.473364
  C      -8.344855      4.278344      4.849296
  C      -0.235244      1.777160      3.793168
  C      -0.087561      0.295681      3.988466
  C      -0.934348     -0.718155      3.671426
  C      -2.189952     -0.690601      2.936854
  N      -2.569190      0.442503      2.324010
  C      -3.743666      0.438196      1.663012
  N      -4.568181     -0.577841      1.462507
  C      -4.199307     -1.761317      2.044112
  C      -5.026387     -2.895027      1.855165
  C      -4.715481     -4.097328      2.460257
  C      -3.570925     -4.204184      3.278856
  C      -2.739115     -3.114637      3.469201
  C      -3.017148     -1.871992      2.846844
  C      -3.574183      0.332415      7.103655
  C      -4.729284      0.771174      7.958742
  C      -6.050697      0.641600      7.714481
  C      -6.651175     -0.058727      6.585240
  N      -5.886377     -0.920433      5.902709
  C      -6.459437     -1.593418      4.879565
  N      -7.723650     -1.557579      4.493423
  C      -8.530757     -0.683716      5.169110
  C      -9.891006     -0.574428      4.790477
  C     -10.714607      0.340017      5.413718
  C     -10.210915      1.183406      6.428935
  C      -8.892799      1.087263      6.829662
  C      -8.027550      0.140529      6.226992
  H      -3.814485      6.127835      6.732977
  H      -4.119423      5.137890      8.163193
  H      -4.730899      3.237812      6.303224
  H      -6.325790      5.827331      5.917648
  H      -6.808591      1.224047      3.187302
  H     -11.013140      3.056059      3.069146
  H     -12.128822      5.011676      4.169859
  H     -10.827614      6.467586      5.722206
  H      -8.445949      6.004912      6.167370
  H       0.625666      2.174198      3.219705
  H      -1.150004      1.998968      3.236629
  H       0.805518      0.002589      4.553545
  H      -0.628075     -1.706007      4.020043
  H      -4.048009      1.399503      1.236151
  H      -5.918932     -2.773418      1.239866
  H      -5.364300     -4.963640      2.319835
  H      -3.339559     -5.152863      3.766167
  H      -1.862567     -3.227601      4.107524
  H      -3.296821     -0.715645      7.329627
  H      -3.865669      0.331464      6.046520
  H      -4.442915      1.330471      8.856206
  H      -6.738534      1.107753      8.421386
  H      -5.786879     -2.251254      4.320370
  H     -10.247399     -1.212453      3.980822
  H     -11.757618      0.433467      5.106316
  H     -10.864933      1.927567      6.886188
  H      -8.514078      1.762030      7.597553
  N      -3.075970      2.766259      4.786682
  N      -3.872004      2.901494      3.764090
  H      -3.757033      3.799704      3.281413
  H      -4.917303      2.740049      4.040636
93
Coordinates from ORCA-job orca E -6255.457864695650
  N      -2.517065      4.447707      7.023637
  Mo     -1.960407      2.715864      6.161041
  N      -2.430938      1.198841      7.303120
  C      -1.603639      0.887257      8.465626
  C      -0.898921      2.150064      8.947341
  N      -0.375004      2.905102      7.780282
  C      -0.272728      4.362910      8.026355
  C      -1.663536      4.978084      8.082519
  C       0.883607      2.320672      7.254953
  C       1.000559      2.617707      5.767127
  N      -0.293412      2.413677      5.124564
  H      -1.557671      6.077311      7.995037
  H      -2.125771      4.800917      9.076977
  H       0.288155      4.789612      7.182837
  H       0.291164      4.572184      8.953799
  H       1.768163      1.953302      5.335637
  H       1.360243      3.652332      5.598469
  H       0.816211      1.232695      7.391708
  H       1.752095      2.691276      7.828410
  H      -2.222103      0.494294      9.292566
  H      -0.875711      0.090444      8.215201
  H      -1.631338      2.793181      9.452512
  H      -0.087987      1.921535      9.661521
  C      -3.849223      5.068525      7.081575
  C      -4.919846      4.300548      6.383644
  C      -6.058669      4.766988      5.819975
  C      -6.974519      3.934810      5.058131
  N      -6.491302      2.795545      4.493001
  C      -7.298204      2.085348      3.677908
  N      -8.557175      2.336810      3.370567
  C      -9.111772      3.438346      3.978625
  C     -10.470871      3.734860      3.740572
  C     -11.073152      4.828141      4.346357
  C     -10.331984      5.653624      5.213662
  C      -8.993461      5.388864      5.460839
  C      -8.348765      4.287811      4.846212
  C      -0.236079      1.799357      3.782411
  C      -0.055676      0.317607      3.941550
  C      -0.891617     -0.702848      3.617464
  C      -2.160168     -0.677294      2.905040
  N      -2.545618      0.451301      2.287273
  C      -3.729796      0.443847      1.644181
  N      -4.557924     -0.572629      1.463768
  C      -4.184845     -1.751127      2.052947
  C      -5.018307     -2.883817      1.888285
  C      -4.704763     -4.079460      2.505317
  C      -3.551677     -4.179870      3.312436
  C      -2.713091     -3.091485      3.478310
  C      -2.992839     -1.856541      2.841396
  C      -3.581220      0.316174      7.109359
  C      -4.733167      0.756919      7.967400
  C      -6.054601      0.630365      7.722652
  C      -6.656256     -0.067314      6.592620
  N      -5.893112     -0.930881      5.910245
  C      -6.467298     -1.602818      4.887303
  N      -7.730996     -1.563367      4.500069
  C      -8.536106     -0.686552      5.174369
  C      -9.895214     -0.572153      4.793404
  C     -10.716263      0.346217      5.414302
  C     -10.211013      1.188320      6.429682
  C      -8.894108      1.086884      6.833089
  C      -8.031607      0.136225      6.232830
  H      -3.813670      6.114835      6.719730
  H      -4.122587      5.138999      8.158659
  H      -4.752868      3.223704      6.324743
  H      -6.313651      5.828170      5.903018
  H      -6.831664      1.212835      3.203672
  H     -11.024901      3.072566      3.073541
  H     -12.125943      5.045380      4.157342
  H     -10.814417      6.504294      5.698492
  H      -8.437035      6.025529      6.150166
  H       0.611888      2.226615      3.211398
  H      -1.159738      2.011381      3.237412
  H       0.851580      0.028761      4.485756
  H      -0.567344     -1.693482      3.940513
  H      -4.039449      1.401823      1.213953
  H      -5.917956     -2.766528      1.282662
  H      -5.358485     -4.944824      2.383517
  H      -3.319060     -5.122456      3.810769
  H      -1.831188     -3.198525      4.110251
  H      -3.303423     -0.731634      7.335433
  H      -3.875148      0.317532      6.053112
  H      -4.444825      1.315126      8.864801
  H      -6.741914      1.097670      8.429295
  H      -5.796305     -2.262722      4.328644
  H     -10.252786     -1.209146      3.983525
  H     -11.758187      0.443779      5.104737
  H     -10.862849      1.935489      6.884996
  H      -8.513716      1.760807      7.600858
  N      -3.091728      2.733363      4.797927
  N      -3.892754      2.858044      3.777242
  H      -3.740587      3.720028      3.241400
  H      -4.944934      2.730174      4.054346
93
Coordinates from ORCA-job orca E -6255.458860669293
  N      -2.525766      4.431085      7.020611
  Mo     -1.967530      2.697171      6.162207
  N      -2.434744      1.181606      7.309224
  C      -1.607452      0.876731      8.473434
  C      -0.906148      2.143048      8.952083
  N      -0.383369      2.896783      7.783978
  C      -0.283238      4.355008      8.026400
  C      -1.674666      4.967075      8.078773
  C       0.876312      2.313610      7.260334
  C       0.994651      2.611936      5.773265
  N      -0.297987      2.403553      5.128205
  H      -1.572870      6.066251      7.987729
  H      -2.138164      4.791878      9.072937
  H       0.277388      4.780187      7.181952
  H       0.279870      4.567648      8.953457
  H       1.765236      1.950014      5.343460
  H       1.351464      3.647616      5.605009
  H       0.809761      1.225467      7.395798
  H       1.743763      2.684847      7.834842
  H      -2.225786      0.485287      9.301094
  H      -0.877354      0.080667      8.226639
  H      -1.639910      2.785816      9.455695
  H      -0.095037      1.917860      9.667127
  C      -3.855356      5.057896      7.073439
  C      -4.930234      4.289650      6.382822
  C      -6.061281      4.763442      5.809759
  C      -6.983369      3.935997      5.050939
  N      -6.506126      2.794479      4.485459
  C      -7.316342      2.088447      3.669819
  N      -8.573925      2.346168      3.363759
  C      -9.123177      3.450708      3.972013
  C     -10.480560      3.754194      3.734442
  C     -11.075922      4.852725      4.337833
  C     -10.329485      5.676181      5.202356
  C      -8.992607      5.403626      5.450175
  C      -8.355188      4.296984      4.838076
  C      -0.229009      1.812888      3.775987
  C      -0.021925      0.332416      3.908017
  C      -0.847689     -0.692179      3.573772
  C      -2.123553     -0.667643      2.874024
  N      -2.510630      0.457202      2.250215
  C      -3.699701      0.446697      1.616073
  N      -4.529669     -0.570125      1.447430
  C      -4.155644     -1.744653      2.044389
  C      -4.990637     -2.877785      1.892867
  C      -4.675613     -4.068384      2.519461
  C      -3.520440     -4.162289      3.324043
  C      -2.680018     -3.073300      3.476432
  C      -2.959904     -1.844911      2.827512
  C      -3.585686      0.298132      7.121750
  C      -4.736161      0.746718      7.977528
  C      -6.058457      0.627658      7.732075
  C      -6.666647     -0.065837      6.603053
  N      -5.909075     -0.928967      5.913528
  C      -6.489979     -1.595710      4.891048
  N      -7.755922     -1.553198      4.511501
  C      -8.555678     -0.677483      5.193388
  C      -9.916621     -0.559293      4.820353
  C     -10.732267      0.359746      5.447354
  C     -10.219470      1.198746      6.461381
  C      -8.900696      1.093107      6.857602
  C      -8.043560      0.141709      6.250978
  H      -3.815156      6.100528      6.701828
  H      -4.127735      5.139775      8.149953
  H      -4.775964      3.210023      6.344784
  H      -6.302656      5.828704      5.880437
  H      -6.853159      1.214996      3.194228
  H     -11.038686      3.093880      3.068890
  H     -12.127466      5.075768      4.148797
  H     -10.806591      6.531191      5.684732
  H      -8.431571      6.038223      6.137658
  H       0.611681      2.265128      3.213525
  H      -1.155296      2.017325      3.232413
  H       0.895071      0.047799      4.437674
  H      -0.510736     -1.685029      3.876514
  H      -4.011495      1.401410      1.180141
  H      -5.892597     -2.765614      1.289760
  H      -5.330463     -4.934196      2.407555
  H      -3.287909     -5.100260      3.831034
  H      -1.796654     -3.172892      4.107276
  H      -3.308789     -0.748261      7.355486
  H      -3.879966      0.292531      6.065753
  H      -4.445353      1.304169      8.874592
  H      -6.742466      1.099264      8.439089
  H      -5.823369     -2.253916      4.325265
  H     -10.279983     -1.193701      4.011037
  H     -11.775531      0.460385      5.143453
  H     -10.866944      1.946524      6.921833
  H      -8.514759      1.764700      7.624621
  N      -3.105427      2.697765      4.804263
  N      -3.916810      2.785296      3.792417
  H      -3.745404      3.601724      3.195572
  H      -4.971999      2.691693      4.084442
93
Coordinates from ORCA-job orca E -6255.459815982071
  N      -2.528439      4.414390      7.019569
  Mo     -1.969827      2.680091      6.163515
  N      -2.437691      1.165376      7.312607
  C      -1.611718      0.863751      8.478653
  C      -0.912264      2.130668      8.957161
  N      -0.388221      2.884424      7.789487
  C      -0.288789      4.342405      8.031989
  C      -1.680641      4.952992      8.079703
  C       0.872602      2.302264      7.266787
  C       0.993476      2.606381      5.781125
  N      -0.298641      2.397752      5.132868
  H      -1.581415      6.052161      7.987090
  H      -2.147665      4.778547      9.072399
  H       0.273366      4.767532      7.188465
  H       0.272610      4.555189      8.959997
  H       1.766096      1.947453      5.350492
  H       1.348624      3.643206      5.616572
  H       0.805431      1.213717      7.398533
  H       1.739250      2.671655      7.843728
  H      -2.231178      0.472961      9.305748
  H      -0.880284      0.067882      8.234439
  H      -1.646790      2.773564      9.459636
  H      -0.101950      1.906183      9.673506
  C      -3.855031      5.048914      7.065075
  C      -4.934337      4.282038      6.379707
  C      -6.057012      4.764395      5.797718
  C      -6.986390      3.936975      5.048099
  N      -6.516416      2.785200      4.497614
  C      -7.330340      2.073955      3.689954
  N      -8.586535      2.335441      3.381608
  C      -9.129262      3.451078      3.976317
  C     -10.485106      3.758848      3.736416
  C     -11.073402      4.869167      4.325661
  C     -10.321303      5.699868      5.178263
  C      -8.985663      5.422634      5.428871
  C      -8.355654      4.304028      4.830891
  C      -0.224800      1.835305      3.768865
  C       0.004190      0.355617      3.869428
  C      -0.816192     -0.669922      3.525437
  C      -2.102876     -0.644655      2.843935
  N      -2.496811      0.475845      2.215951
  C      -3.693297      0.459284      1.594630
  N      -4.524113     -0.559513      1.441458
  C      -4.143925     -1.728700      2.045087
  C      -4.979082     -2.863890      1.911778
  C      -4.656798     -4.048682      2.546526
  C      -3.494325     -4.134001      3.341449
  C      -2.653517     -3.042756      3.475352
  C      -2.940318     -1.821299      2.816847
  C      -3.591837      0.284169      7.129954
  C      -4.741712      0.739013      7.983393
  C      -6.064530      0.625557      7.736077
  C      -6.676296     -0.067998      6.609177
  N      -5.922858     -0.936266      5.921052
  C      -6.508025     -1.604828      4.902282
  N      -7.775542     -1.561025      4.526508
  C      -8.571169     -0.680474      5.207267
  C      -9.932928     -0.559852      4.837668
  C     -10.744198      0.365163      5.461976
  C     -10.225793      1.208150      6.469856
  C      -8.906044      1.100229      6.862919
  C      -8.053516      0.142590      6.259333
  H      -3.807627      6.087763      6.683887
  H      -4.128084      5.142564      8.140416
  H      -4.794732      3.199628      6.361334
  H      -6.283956      5.833762      5.853167
  H      -6.871626      1.192034      3.225738
  H     -11.047670      3.092874      3.080164
  H     -12.123938      5.095869      4.134870
  H     -10.793169      6.564203      5.649231
  H      -8.419833      6.062633      6.107502
  H       0.606906      2.311958      3.213266
  H      -1.155435      2.036573      3.231493
  H       0.931262      0.071408      4.381323
  H      -0.467234     -1.665792      3.805009
  H      -4.010604      1.409362      1.152176
  H      -5.886979     -2.758913      1.316157
  H      -5.311800     -4.916185      2.448606
  H      -3.256911     -5.067050      3.855395
  H      -1.763952     -3.133212      4.098868
  H      -3.317226     -0.761721      7.368914
  H      -3.886246      0.273939      6.074057
  H      -4.449847      1.296081      8.880445
  H      -6.746809      1.101755      8.441878
  H      -5.844034     -2.265969      4.336308
  H     -10.300527     -1.197303      4.032550
  H     -11.788056      0.467389      5.160347
  H     -10.869426      1.960608      6.928300
  H      -8.516024      1.774786      7.625371
  N      -3.113521      2.667070      4.809591
  N      -3.931676      2.728407      3.805440
  H      -3.736961      3.496015      3.154123
  H      -4.991424      2.669151      4.101531
93
Coordinates from ORCA-job orca E -6255.460705389649
  N      -2.539113      4.394386      7.018654
  Mo     -1.975400      2.660561      6.164659
  N      -2.440025      1.145028      7.315437
  C      -1.613096      0.847809      8.481934
  C      -0.918453      2.117653      8.959613
  N      -0.396987      2.872882      7.791626
  C      -0.301654      4.330876      8.034441
  C      -1.695105      4.936703      8.080014
  C       0.866314      2.296083      7.269492
  C       0.988365      2.606106      5.785354
  N      -0.302249      2.393973      5.134552
  H      -1.600139      6.036076      7.986555
  H      -2.163122      4.761347      9.071988
  H       0.260165      4.757890      7.191711
  H       0.258403      4.544218      8.963020
  H       1.764197      1.951449      5.354156
  H       1.338784      3.644816      5.623527
  H       0.801925      1.207043      7.398103
  H       1.730955      2.666351      7.848768
  H      -2.231555      0.455739      9.309118
  H      -0.878884      0.054237      8.239203
  H      -1.655354      2.758394      9.461358
  H      -0.107088      1.897224      9.675935
  C      -3.864438      5.031064      7.057355
  C      -4.945600      4.264049      6.375533
  C      -6.060236      4.754089      5.784541
  C      -6.997379      3.932621      5.038453
  N      -6.536887      2.776059      4.489821
  C      -7.357398      2.068631      3.685393
  N      -8.611863      2.338651      3.379099
  C      -9.145467      3.460231      3.971354
  C     -10.499016      3.777396      3.732541
  C     -11.077212      4.895167      4.318193
  C     -10.317012      5.723226      5.165769
  C      -8.983273      5.436182      5.415825
  C      -8.363550      4.310020      4.821522
  C      -0.219085      1.854706      3.761302
  C       0.035158      0.377386      3.835719
  C      -0.776550     -0.652656      3.485000
  C      -2.070909     -0.631783      2.818703
  N      -2.470857      0.484102      2.185558
  C      -3.670908      0.460958      1.571860
  N      -4.501164     -0.559956      1.431247
  C      -4.116970     -1.723416      2.043443
  C      -4.951594     -2.860274      1.925099
  C      -4.624920     -4.039016      2.569452
  C      -3.458985     -4.115592      3.359723
  C      -2.618237     -3.022469      3.478618
  C      -2.908544     -1.808215      2.808799
  C      -3.595619      0.264935      7.137366
  C      -4.742084      0.725366      7.992416
  C      -6.065825      0.620352      7.745487
  C      -6.684373     -0.067253      6.618780
  N      -5.938454     -0.938572      5.926139
  C      -6.531176     -1.602250      4.908814
  N      -7.800312     -1.552049      4.539360
  C      -8.588533     -0.668377      5.224439
  C      -9.951249     -0.540313      4.861218
  C     -10.754547      0.389592      5.488681
  C     -10.226721      1.230247      6.493424
  C      -8.905845      1.114685      6.880751
  C      -8.061679      0.151689      6.274261
  H      -3.813147      6.066476      6.667482
  H      -4.138844      5.134014      8.131400
  H      -4.818827      3.179832      6.373933
  H      -6.273831      5.826717      5.829538
  H      -6.905359      1.183014      3.221969
  H     -11.067847      3.113381      3.079843
  H     -12.126159      5.129697      4.128488
  H     -10.781316      6.593301      5.633557
  H      -8.410864      6.074014      6.090937
  H       0.602408      2.355863      3.212364
  H      -1.154271      2.048597      3.229622
  H       0.971548      0.098528      4.332768
  H      -0.413186     -1.648662      3.745640
  H      -3.991253      1.406391      1.121368
  H      -5.862677     -2.762254      1.333250
  H      -5.279633     -4.907894      2.483172
  H      -3.219087     -5.043319      3.881982
  H      -1.725915     -3.105101      4.099252
  H      -3.322335     -0.780960      7.377871
  H      -3.892513      0.252344      6.082322
  H      -4.446792      1.278893      8.890399
  H      -6.744301      1.099712      8.452827
  H      -5.873088     -2.264809      4.338028
  H     -10.326029     -1.175702      4.057840
  H     -11.799046      0.497567      5.191553
  H     -10.863681      1.986807      6.954310
  H      -8.508460      1.787416      7.640967
  N      -3.125294      2.630238      4.816498
  N      -3.947178      2.674035      3.816001
  H      -3.726668      3.391229      3.117634
  H      -5.011899      2.644413      4.108831
93
Coordinates from ORCA-job orca E -6255.461558223486
  N      -2.548667      4.372994      7.019137
  Mo     -1.980832      2.642214      6.165344
  N      -2.440623      1.123602      7.315802
  C      -1.612111      0.828243      8.481590
  C      -0.922408      2.099947      8.961503
  N      -0.403992      2.858574      7.794461
  C      -0.313220      4.316484      8.039234
  C      -1.708190      4.917851      8.082586
  C       0.861418      2.287422      7.271423
  C       0.983994      2.605971      5.789501
  N      -0.305852      2.392480      5.136420
  H      -1.617154      6.017438      7.988749
  H      -2.178348      4.740947      9.073153
  H       0.248549      4.746511      7.198054
  H       0.244788      4.529836      8.969025
  H       1.761979      1.956156      5.354972
  H       1.330443      3.646718      5.632810
  H       0.799516      1.197597      7.394553
  H       1.724738      2.656922      7.853194
  H      -2.228842      0.432607      9.308356
  H      -0.874736      0.037852      8.238152
  H      -1.661605      2.737200      9.464348
  H      -0.109957      1.881734      9.677282
  C      -3.872437      5.013647      7.051926
  C      -4.956294      4.248169      6.372451
  C      -6.061356      4.747894      5.771695
  C      -7.004498      3.930945      5.028581
  N      -6.550574      2.769084      4.485291
  C      -7.375973      2.061597      3.685798
  N      -8.629414      2.336873      3.379923
  C      -9.155797      3.465400      3.965753
  C     -10.507612      3.789068      3.726279
  C     -11.078193      4.914601      4.304992
  C     -10.311928      5.743479      5.146171
  C      -8.979770      5.449690      5.397326
  C      -8.367865      4.315743      4.809860
  C      -0.215730      1.879543      3.753006
  C       0.062570      0.405191      3.800126
  C      -0.741239     -0.628453      3.442454
  C      -2.042719     -0.612525      2.790303
  N      -2.449985      0.497556      2.150926
  C      -3.654534      0.465166      1.546059
  N      -4.485383     -0.557611      1.423624
  C      -4.095805     -1.713409      2.047077
  C      -4.931540     -2.851500      1.952389
  C      -4.598149     -4.022007      2.608658
  C      -3.424373     -4.088664      3.388096
  C      -2.582572     -2.994050      3.484147
  C      -2.879764     -1.788861      2.801196
  C      -3.597703      0.244319      7.141972
  C      -4.742127      0.708163      7.997664
  C      -6.066618      0.612565      7.750255
  C      -6.692016     -0.067308      6.622784
  N      -5.953950     -0.941721      5.924974
  C      -6.555424     -1.600151      4.909463
  N      -7.826809     -1.543944      4.547587
  C      -8.606809     -0.656799      5.237782
  C      -9.970896     -0.521444      4.882595
  C     -10.765465      0.413783      5.513668
  C     -10.226989      1.252716      6.513986
  C      -8.904517      1.129563      6.894137
  C      -8.069543      0.160626      6.284424
  H      -3.815624      6.046013      6.654934
  H      -4.148007      5.124751      8.124768
  H      -4.843236      3.162516      6.387006
  H      -6.260559      5.823739      5.805321
  H      -6.929481      1.170688      3.227462
  H     -11.081130      3.124285      3.078472
  H     -12.125870      5.154572      4.114982
  H     -10.770561      6.619593      5.608327
  H      -8.402528      6.088126      6.067791
  H       0.595658      2.405707      3.212748
  H      -1.154602      2.067680      3.225902
  H       1.007792      0.130988      4.282384
  H      -0.364595     -1.624229      3.685555
  H      -3.978796      1.404327      1.084769
  H      -5.848539     -2.761834      1.368280
  H      -5.253559     -4.891977      2.540024
  H      -3.179723     -5.009582      3.920135
  H      -1.684356     -3.067167      4.097678
  H      -3.325017     -0.801392      7.384404
  H      -3.896800      0.228649      6.087581
  H      -4.444184      1.256929      8.897782
  H      -6.741082      1.094281      8.459883
  H      -5.903446     -2.264329      4.333328
  H     -10.353821     -1.155198      4.081726
  H     -11.810995      0.527393      5.222238
  H     -10.856641      2.013801      6.977523
  H      -8.498821      1.800906      7.651164
  N      -3.138679      2.594832      4.825290
  N      -3.968641      2.613526      3.833417
  H      -3.730973      3.275583      3.088305
  H      -5.036252      2.612424      4.127694
93
Coordinates from ORCA-job orca E -6255.462386689299
  N      -2.562866      4.349982      7.021903
  Mo     -1.987112      2.624093      6.166452
  N      -2.439551      1.101109      7.315096
  C      -1.608759      0.807178      8.479614
  C      -0.925907      2.081609      8.962671
  N      -0.412690      2.845460      7.797014
  C      -0.328736      4.303085      8.044891
  C      -1.726117      4.897450      8.087470
  C       0.855746      2.282948      7.272233
  C       0.978273      2.610398      5.792404
  N      -0.310387      2.393103      5.137703
  H      -1.640297      5.997400      7.994188
  H      -2.197213      4.717377      9.076822
  H       0.232046      4.737880      7.205613
  H       0.226928      4.516510      8.976021
  H       1.759491      1.966741      5.354754
  H       1.318832      3.653755      5.640774
  H       0.798635      1.192223      7.389405
  H       1.717052      2.653077      7.856525
  H      -2.222853      0.406246      9.305719
  H      -0.867329      0.021291      8.234332
  H      -1.668705      2.713334      9.467208
  H      -0.111654      1.866857      9.677351
  C      -3.885516      4.993062      7.049822
  C      -4.970583      4.229488      6.370437
  C      -6.066042      4.738241      5.759956
  C      -7.015082      3.927893      5.017970
  N      -6.568624      2.760925      4.479152
  C      -7.397777      2.056067      3.681765
  N      -8.649100      2.338698      3.374314
  C      -9.168204      3.473471      3.954913
  C     -10.517539      3.805393      3.713257
  C     -11.080338      4.937832      4.286436
  C     -10.308620      5.764976      5.124153
  C      -8.978828      5.462788      5.377920
  C      -8.374866      4.321801      4.796033
  C      -0.214098      1.903408      3.745841
  C       0.086723      0.432863      3.769418
  C      -0.708075     -0.605702      3.406776
  C      -2.015191     -0.597793      2.766980
  N      -2.431320      0.506846      2.122642
  C      -3.636990      0.462026      1.520888
  N      -4.463291     -0.565477      1.409676
  C      -4.067014     -1.713680      2.043202
  C      -4.897757     -2.856292      1.963058
  C      -4.555789     -4.019378      2.628405
  C      -3.378631     -4.073505      3.403433
  C      -2.541336     -2.974210      3.485261
  C      -2.847032     -1.777180      2.791905
  C      -3.597988      0.222754      7.145934
  C      -4.738284      0.691431      8.004039
  C      -6.063957      0.608230      7.757996
  C      -6.699511     -0.062423      6.630880
  N      -5.972448     -0.940800      5.925807
  C      -6.586256     -1.592829      4.913776
  N      -7.860415     -1.528623      4.562795
  C      -8.629025     -0.636700      5.259778
  C      -9.994752     -0.491272      4.915419
  C     -10.777221      0.450945      5.551633
  C     -10.224309      1.287021      6.546112
  C      -8.899808      1.153598      6.916277
  C      -8.077465      0.177055      6.301778
  H      -3.824173      6.023191      6.647929
  H      -4.162773      5.109586      8.121585
  H      -4.869688      3.143097      6.399295
  H      -6.251328      5.816837      5.784174
  H      -6.957471      1.159845      3.228106
  H     -11.095385      3.141855      3.068097
  H     -12.126133      5.184521      4.094890
  H     -10.761394      6.646462      5.581815
  H      -8.397323      6.099816      6.046007
  H       0.587448      2.451989      3.213609
  H      -1.156403      2.086070      3.223158
  H       1.040376      0.164846      4.237882
  H      -0.316866     -1.599816      3.633767
  H      -3.965817      1.394598      1.048819
  H      -5.817546     -2.776822      1.381815
  H      -5.207308     -4.893025      2.570461
  H      -3.127726     -4.988239      3.943111
  H      -1.640712     -3.036677      4.096416
  H      -3.326064     -0.822818      7.390361
  H      -3.900493      0.203914      6.092596
  H      -4.435425      1.233981      8.906330
  H      -6.732254      1.093193      8.471287
  H      -5.943110     -2.259205      4.330315
  H     -10.388776     -1.122516      4.117980
  H     -11.824027      0.572296      5.268117
  H     -10.844051      2.053897      7.013404
  H      -8.482592      1.822743      7.668933
  N      -3.153081      2.559045      4.833567
  N      -3.990479      2.551583      3.850381
  H      -3.736134      3.155109      3.062837
  H      -5.061739      2.580426      4.142878
93
Coordinates from ORCA-job orca E -6255.463189328672
  N      -2.578627      4.324689      7.024203
  Mo     -1.993384      2.605598      6.166490
  N      -2.435344      1.076501      7.311943
  C      -1.601572      0.784095      8.474753
  C      -0.927497      2.061514      8.962321
  N      -0.420493      2.832487      7.798975
  C      -0.345712      4.289771      8.050873
  C      -1.746558      4.874995      8.092598
  C       0.851645      2.280617      7.271989
  C       0.972896      2.617923      5.794435
  N      -0.314366      2.396172      5.138112
  H      -1.667547      5.975481      8.000948
  H      -2.218837      4.689991      9.080293
  H       0.213664      4.730548      7.213847
  H       0.206844      4.503990      8.983652
  H       1.757774      1.981656      5.352721
  H       1.306918      3.664249      5.649003
  H       0.801172      1.188843      7.382302
  H       1.710543      2.652149      7.858948
  H      -2.212302      0.376031      9.299767
  H      -0.854910      0.004192      8.226529
  H      -1.674912      2.685772      9.469442
  H      -0.111308      1.850297      9.675814
  C      -3.901261      4.968409      7.047518
  C      -4.986671      4.206579      6.366523
  C      -6.072718      4.724159      5.746420
  C      -7.028329      3.921234      5.005083
  N      -6.591263      2.749476      4.468275
  C      -7.425786      2.049069      3.672904
  N      -8.675048      2.340896      3.365144
  C      -9.184598      3.481701      3.942396
  C     -10.530971      3.824519      3.699405
  C     -11.084014      4.964039      4.268305
  C     -10.305255      5.787336      5.103270
  C      -8.978260      5.474317      5.358754
  C      -8.384184      4.326051      4.780949
  C      -0.212679      1.927813      3.738783
  C       0.110783      0.461953      3.740245
  C      -0.674467     -0.581923      3.373024
  C      -1.986434     -0.581995      2.743718
  N      -2.411342      0.517522      2.095102
  C      -3.618971      0.460805      1.497996
  N      -4.442731     -0.570143      1.401100
  C      -4.039975     -1.710369      2.044991
  C      -4.869291     -2.855231      1.985689
  C      -4.519309     -4.009969      2.661557
  C      -3.335468     -4.053276      3.427061
  C      -2.499627     -2.951486      3.489044
  C      -2.814027     -1.763282      2.784451
  C      -3.594612      0.197863      7.147595
  C      -4.731058      0.669815      8.008685
  C      -6.057813      0.600130      7.763438
  C      -6.703386     -0.058930      6.635389
  N      -5.987717     -0.940851      5.922284
  C      -6.614419     -1.585030      4.913192
  N      -7.891299     -1.511560      4.572990
  C      -8.647686     -0.614403      5.277166
  C     -10.014627     -0.457063      4.943413
  C     -10.783962      0.492539      5.585270
  C     -10.215930      1.324209      6.574602
  C      -8.889829      1.178522      6.935092
  C      -8.081257      0.193849      6.315355
  H      -3.836378      5.997059      6.642712
  H      -4.180720      5.088149      8.118295
  H      -4.897791      3.119528      6.408330
  H      -6.244167      5.805222      5.762617
  H      -6.993040      1.148540      3.220998
  H     -11.114487      3.163959      3.056280
  H     -12.127567      5.219197      4.075656
  H     -10.750406      6.674425      5.557600
  H      -8.391331      6.108448      6.024872
  H       0.579002      2.498186      3.215057
  H      -1.158006      2.104210      3.219408
  H       1.072281      0.201057      4.196307
  H      -0.269894     -1.573942      3.586055
  H      -3.952538      1.387022      1.016088
  H      -5.793931     -2.784607      1.410928
  H      -5.169541     -4.885476      2.619003
  H      -3.078284     -4.961187      3.975231
  H      -1.594443     -3.004237      4.094426
  H      -3.322109     -0.847267      7.393556
  H      -3.901075      0.176675      6.095415
  H      -4.423298      1.204407      8.914147
  H      -6.719951      1.087169      8.481136
  H      -5.980604     -2.254283      4.322549
  H     -10.420211     -1.084523      4.148782
  H     -11.831687      0.623253      5.309408
  H     -10.824943      2.097262      7.045837
  H      -8.460306      1.844275      7.683802
  N      -3.168162      2.518909      4.844214
  N      -4.015145      2.481990      3.872238
  H      -3.748273      3.023335      3.045100
  H      -5.089573      2.538219      4.163739
93
Coordinates from ORCA-job orca E -6255.463980053060
  N      -2.596970      4.299866      7.032419
  Mo     -2.000933      2.589256      6.169127
  N      -2.429546      1.052499      7.308855
  C      -1.591334      0.759984      8.468694
  C      -0.926436      2.040126      8.961732
  N      -0.428200      2.820290      7.801092
  C      -0.363431      4.276929      8.059063
  C      -1.768126      4.851685      8.103129
  C       0.847301      2.280944      7.269257
  C       0.965159      2.629664      5.794016
  N      -0.321311      2.403141      5.137843
  H      -1.696863      5.952883      8.014944
  H      -2.239407      4.659610      9.089756
  H       0.193009      4.725267      7.224174
  H       0.187087      4.491041      8.993030
  H       1.753623      2.001575      5.347184
  H       1.291870      3.679169      5.655262
  H       0.804616      1.188054      7.371485
  H       1.704132      2.654001      7.858226
  H      -2.197470      0.343039      9.292507
  H      -0.839489     -0.012997      8.215078
  H      -1.678410      2.655325      9.473289
  H      -0.107157      1.832282      9.672594
  C      -3.919961      4.943311      7.053569
  C      -5.004744      4.183930      6.368830
  C      -6.081208      4.709812      5.739196
  C      -7.040031      3.914777      4.994704
  N      -6.609490      2.738343      4.461923
  C      -7.444984      2.042164      3.664681
  N      -8.691159      2.342136      3.351776
  C      -9.194833      3.488187      3.924222
  C     -10.537769      3.840119      3.675523
  C     -11.084543      4.985647      4.238684
  C     -10.302818      5.805790      5.073914
  C      -8.979202      5.483544      5.335653
  C      -8.391510      4.329147      4.763522
  C      -0.217044      1.954115      3.731739
  C       0.126736      0.493031      3.711940
  C      -0.647811     -0.557371      3.340818
  C      -1.963034     -0.568531      2.718789
  N      -2.395696      0.524074      2.061944
  C      -3.602199      0.452733      1.463990
  N      -4.421383     -0.582762      1.379996
  C      -4.013675     -1.712996      2.038262
  C      -4.839916     -2.860837      1.997481
  C      -4.483512     -4.005873      2.686520
  C      -3.296179     -4.036176      3.447109
  C      -2.463272     -2.931192      3.491603
  C      -2.784784     -1.752813      2.773572
  C      -3.589856      0.173572      7.150087
  C      -4.720602      0.648358      8.016770
  C      -6.048493      0.593901      7.773110
  C      -6.704925     -0.052412      6.644114
  N      -6.001567     -0.938453      5.922981
  C      -6.641971     -1.575241      4.917933
  N      -7.921359     -1.491780      4.589019
  C      -8.664524     -0.588302      5.299775
  C     -10.032259     -0.417723      4.976453
  C     -10.787390      0.540278      5.623376
  C     -10.203507      1.367162      6.607113
  C      -8.876156      1.207960      6.958079
  C      -8.082419      0.214378      6.333515
  H      -3.852319      5.971610      6.648614
  H      -4.201462      5.063145      8.123772
  H      -4.926505      3.096846      6.421693
  H      -6.240052      5.792931      5.749153
  H      -7.017398      1.137488      3.216320
  H     -11.123895      3.182074      3.032179
  H     -12.125472      5.247783      4.041340
  H     -10.742951      6.697608      5.523856
  H      -8.390104      6.115084      6.002323
  H       0.565119      2.543590      3.215136
  H      -1.165703      2.125822      3.217228
  H       1.095616      0.239858      4.156472
  H      -0.229517     -1.546175      3.542520
  H      -3.939247      1.371109      0.968894
  H      -5.766780     -2.800561      1.425062
  H      -5.131192     -4.883826      2.657661
  H      -3.033625     -4.936280      4.005498
  H      -1.555862     -2.973509      4.094510
  H      -3.316045     -0.871071      7.396777
  H      -3.902102      0.151332      6.099735
  H      -4.406411      1.172958      8.925903
  H      -6.703744      1.082520      8.496156
  H      -6.018522     -2.248399      4.320540
  H     -10.449994     -1.041195      4.184987
  H     -11.835695      0.681382      5.354981
  H     -10.801010      2.147063      7.081810
  H      -8.433573      1.870019      7.702437
  N      -3.186229      2.481897      4.857971
  N      -4.043960      2.415733      3.899108
  H      -3.765674      2.892844      3.037339
  H      -5.122340      2.502517      4.186904
93
Coordinates from ORCA-job orca E -6255.464767121030
  N      -2.614243      4.275144      7.038625
  Mo     -2.006654      2.573243      6.171449
  N      -2.420845      1.029582      7.307051
  C      -1.578500      0.739647      8.464879
  C      -0.924089      2.023300      8.962393
  N      -0.434189      2.811830      7.804242
  C      -0.380750      4.267906      8.066835
  C      -1.789969      4.830760      8.111517
  C       0.845224      2.285159      7.268740
  C       0.959441      2.642741      5.795045
  N      -0.325788      2.409819      5.138870
  H      -1.728074      5.932570      8.025828
  H      -2.260796      4.631892      9.096818
  H       0.172802      4.723187      7.233816
  H       0.166935      4.483680      9.002014
  H       1.751981      2.022734      5.344286
  H       1.278537      3.695251      5.661682
  H       0.811356      1.191412      7.364770
  H       1.699495      2.661498      7.859268
  H      -2.180124      0.314133      9.287420
  H      -0.820557     -0.025803      8.207045
  H      -1.681282      2.629285      9.477381
  H      -0.102240      1.819869      9.671524
  C      -3.938572      4.916854      7.056186
  C      -5.021415      4.159490      6.365953
  C      -6.088509      4.692670      5.726301
  C      -7.050871      3.904618      4.980032
  N      -6.627888      2.723178      4.451297
  C      -7.464956      2.030970      3.653008
  N      -8.708300      2.338781      3.336298
  C      -9.205321      3.490175      3.904171
  C     -10.545019      3.850958      3.651244
  C     -11.084976      5.002648      4.208658
  C     -10.299469      5.820124      5.042816
  C      -8.978950      5.488887      5.309376
  C      -8.398206      4.328267      4.742814
  C      -0.220823      1.975438      3.728081
  C       0.139570      0.518880      3.692019
  C      -0.626185     -0.535819      3.316251
  C      -1.943308     -0.552962      2.698218
  N      -2.380376      0.536410      2.037308
  C      -3.585244      0.455657      1.436983
  N      -4.402942     -0.581647      1.362271
  C      -3.993910     -1.704952      2.031340
  C      -4.821159     -2.852519      2.006338
  C      -4.461737     -3.990876      2.704898
  C      -3.269972     -4.014864      3.458745
  C      -2.436282     -2.909920      3.488459
  C      -2.762052     -1.737948      2.761835
  C      -3.581286      0.148556      7.154849
  C      -4.707112      0.626439      8.026164
  C      -6.035944      0.586602      7.783501
  C      -6.702996     -0.048371      6.654408
  N      -6.011878     -0.939049      5.926221
  C      -6.665741     -1.569113      4.925706
  N      -7.947244     -1.475318      4.607275
  C      -8.677091     -0.564713      5.323354
  C     -10.044977     -0.380240      5.009127
  C     -10.785823      0.586734      5.659856
  C     -10.186549      1.408681      6.638098
  C      -8.858556      1.235376      6.980726
  C      -8.079720      0.232380      6.352511
  H      -3.868714      5.945162      6.651971
  H      -4.223258      5.035820      8.125607
  H      -4.954282      3.072370      6.429942
  H      -6.235490      5.777510      5.730028
  H      -7.043034      1.122077      3.208128
  H     -11.134413      3.195052      3.008702
  H     -12.123481      5.271409      4.007638
  H     -10.734013      6.716798      5.488465
  H      -8.387076      6.118184      5.975680
  H       0.553306      2.579907      3.216985
  H      -1.172170      2.142972      3.217053
  H       1.114144      0.272188      4.127648
  H      -0.198339     -1.522700      3.507592
  H      -3.922559      1.368440      0.931152
  H      -5.750450     -2.797601      1.437333
  H      -5.109952     -4.868716      2.687877
  H      -3.004355     -4.909852      4.023833
  H      -1.525474     -2.946545      4.086688
  H      -3.304783     -0.894669      7.404301
  H      -3.899088      0.123695      6.106296
  H      -4.387146      1.141604      8.938677
  H      -6.684712      1.077310      8.511087
  H      -6.052680     -2.246911      4.322650
  H     -10.474392     -0.999713      4.220804
  H     -11.834183      0.738806      5.397872
  H     -10.772488      2.195785      7.115303
  H      -8.403282      1.893679      7.720734
  N      -3.201312      2.440608      4.872886
  N      -4.070447      2.341907      3.929357
  H      -3.782040      2.747256      3.034931
  H      -5.153698      2.458703      4.210509
93
Coordinates from ORCA-job orca E -6255.465569583250
  N      -2.630575      4.252637      7.047079
  Mo     -2.011258      2.558769      6.177151
  N      -2.410039      1.009654      7.309999
  C      -1.563117      0.723797      8.466065
  C      -0.918940      2.011369      8.965964
  N      -0.438293      2.807095      7.809113
  C      -0.396221      4.262823      8.074891
  C      -1.810070      4.813310      8.120833
  C       0.844407      2.292486      7.269014
  C       0.953847      2.656967      5.796193
  N      -0.330452      2.417297      5.141142
  H      -1.758390      5.915623      8.036846
  H      -2.279262      4.608097      9.105454
  H       0.153641      4.724124      7.242734
  H       0.149378      4.481417      9.010549
  H       1.750063      2.044147      5.342095
  H       1.265741      3.712086      5.666769
  H       0.819330      1.198118      7.360311
  H       1.696587      2.672903      7.859849
  H      -2.159915      0.290647      9.287902
  H      -0.799368     -0.034364      8.204287
  H      -1.680854      2.608744      9.484160
  H      -0.094082      1.813245      9.673072
  C      -3.956739      4.891868      7.061784
  C      -5.036782      4.136323      6.365279
  C      -6.094915      4.674814      5.714555
  C      -7.058996      3.892464      4.966056
  N      -6.642304      2.705817      4.442395
  C      -7.478717      2.016583      3.641658
  N      -8.718895      2.330883      3.319266
  C      -9.211305      3.487163      3.882016
  C     -10.547698      3.855115      3.623186
  C     -11.082875      5.012572      4.173701
  C     -10.295614      5.828599      5.007311
  C      -8.978138      5.489915      5.280413
  C      -8.402381      4.323637      4.720684
  C      -0.226984      1.994320      3.726699
  C       0.144404      0.541088      3.675479
  C      -0.613666     -0.516100      3.292339
  C      -1.930777     -0.537287      2.673405
  N      -2.368272      0.548763      2.005721
  C      -3.569900      0.460471      1.399532
  N      -4.388406     -0.576729      1.333850
  C      -3.982093     -1.693174      2.015693
  C      -4.813334     -2.838071      2.005490
  C      -4.455116     -3.970166      2.714761
  C      -3.260244     -3.990498      3.463752
  C      -2.423085     -2.887900      3.479977
  C      -2.748773     -1.721563      2.743989
  C      -3.570482      0.125556      7.166239
  C      -4.691976      0.606281      8.041703
  C      -6.021383      0.579778      7.798835
  C      -6.697128     -0.045171      6.669346
  N      -6.016648     -0.940898      5.936351
  C      -6.681606     -1.565311      4.939723
  N      -7.964174     -1.461100      4.628456
  C      -8.682290     -0.542993      5.347350
  C     -10.049306     -0.344821      5.038529
  C     -10.777704      0.630779      5.691011
  C     -10.165881      1.447501      6.665532
  C      -8.838287      1.260407      7.003297
  C      -8.072430      0.248593      6.373281
  H      -3.885190      5.920690      6.659482
  H      -4.244434      5.008675      8.130625
  H      -4.979745      3.049312      6.440589
  H      -6.231707      5.760997      5.712092
  H      -7.060258      1.104408      3.200367
  H     -11.138819      3.200463      2.980936
  H     -12.118983      5.286532      3.967511
  H     -10.725954      6.729813      5.447790
  H      -8.385012      6.117862      5.946864
  H       0.541623      2.609311      3.219923
  H      -1.180222      2.160958      3.219004
  H       1.122499      0.298249      4.105500
  H      -0.179640     -1.501808      3.475716
  H      -3.904655      1.368088      0.882184
  H      -5.743747     -2.786239      1.438103
  H      -5.106072     -4.846088      2.709026
  H      -2.994754     -4.880769      4.036286
  H      -1.509929     -2.921311      4.074879
  H      -3.289939     -0.915354      7.420327
  H      -3.894025      0.096655      6.119815
  H      -4.367249      1.112665      8.957403
  H      -6.664948      1.072458      8.529843
  H      -6.077995     -2.248910      4.333557
  H     -10.488153     -0.960341      4.252328
  H     -11.825294      0.793663      5.432602
  H     -10.741726      2.241365      7.143823
  H      -8.372656      1.914838      7.740307
  N      -3.215118      2.399168      4.892384
  N      -4.096721      2.266013      3.967817
  H      -3.800118      2.593925      3.044554
  H      -5.186299      2.416045      4.240164
93
Coordinates from ORCA-job orca E -6255.463823796111
  N      -2.625283      4.240976      7.041664
  Mo     -2.008245      2.545107      6.180829
  N      -2.406812      0.999891      7.322831
  C      -1.561969      0.725620      8.483663
  C      -0.920525      2.014534      8.975969
  N      -0.436023      2.801495      7.815440
  C      -0.394139      4.257589      8.071954
  C      -1.809007      4.808530      8.110343
  C       0.848533      2.284419      7.282252
  C       0.959419      2.651274      5.811759
  N      -0.324864      2.412043      5.154886
  H      -1.761623      5.908575      8.019000
  H      -2.279628      4.609593      9.092151
  H       0.157258      4.713752      7.238450
  H       0.148995      4.480727      9.007360
  H       1.758041      2.039006      5.359041
  H       1.270991      3.707064      5.683315
  H       0.822163      1.190002      7.373887
  H       1.700908      2.663073      7.874904
  H      -2.160942      0.297837      9.306728
  H      -0.794141     -0.033182      8.231061
  H      -1.684870      2.615028      9.487409
  H      -0.097578      1.820079      9.687533
  C      -3.951944      4.883420      7.043686
  C      -5.030824      4.125844      6.344720
  C      -6.077145      4.673374      5.679696
  C      -7.047007      3.883104      4.941119
  N      -6.637389      2.677773      4.432247
  C      -7.480410      1.968905      3.647419
  N      -8.720473      2.281249      3.327240
  C      -9.204888      3.456974      3.874904
  C     -10.540926      3.821485      3.618687
  C     -11.069049      4.995079      4.155789
  C     -10.275013      5.829864      4.974047
  C      -8.957819      5.494408      5.244726
  C      -8.389117      4.313413      4.696945
  C      -0.221712      2.005409      3.740682
  C       0.151066      0.560169      3.660228
  C      -0.602622     -0.486178      3.255257
  C      -1.899771     -0.496700      2.632195
  N      -2.292201      0.580797      1.950428
  C      -3.475023      0.498056      1.334546
  N      -4.320320     -0.519451      1.279913
  C      -3.962821     -1.623738      1.983942
  C      -4.825110     -2.747794      1.994275
  C      -4.507707     -3.870159      2.721984
  C      -3.325988     -3.901488      3.470302
  C      -2.462532     -2.817804      3.468794
  C      -2.745384     -1.662115      2.713512
  C      -3.568129      0.114352      7.189195
  C      -4.694358      0.600572      8.049380
  C      -6.023738      0.571905      7.802718
  C      -6.707222     -0.067464      6.683738
  N      -6.036595     -0.983009      5.953635
  C      -6.712591     -1.623007      4.969736
  N      -7.997505     -1.513319      4.668731
  C      -8.705267     -0.574008      5.383813
  C     -10.072889     -0.368892      5.083113
  C     -10.791650      0.624606      5.731000
  C     -10.168462      1.452308      6.692437
  C      -8.839758      1.259097      7.022558
  C      -8.083345      0.230720      6.396704
  H      -3.874940      5.910252      6.633654
  H      -4.246844      5.008662      8.110700
  H      -4.991870      3.034786      6.440210
  H      -6.200459      5.765487      5.661266
  H      -7.069302      1.036796      3.223130
  H     -11.137256      3.151296      2.989118
  H     -12.104903      5.266337      3.951600
  H     -10.699838      6.742826      5.404721
  H      -8.359717      6.136452      5.900073
  H       0.538559      2.630534      3.250335
  H      -1.167777      2.170615      3.232695
  H       1.117315      0.319764      4.085313
  H      -0.185152     -1.468219      3.420095
  H      -3.765056      1.392457      0.794253
  H      -5.743953     -2.689536      1.426102
  H      -5.181371     -4.730321      2.731011
  H      -3.093026     -4.784523      4.057025
  H      -1.560656     -2.854784      4.063763
  H      -3.287595     -0.914734      7.458233
  H      -3.886989      0.069814      6.148202
  H      -4.372200      1.113851      8.960956
  H      -6.665368      1.073136      8.526654
  H      -6.117714     -2.328499      4.366807
  H     -10.519983     -0.994172      4.306431
  H     -11.839763      0.792817      5.478522
  H     -10.736511      2.259946      7.166648
  H      -8.366749      1.921572      7.750322
  N      -3.210960      2.344826      4.893735
  N      -4.123041      2.180466      3.998775
  H      -3.806380      2.429940      3.055044
  H      -5.231503      2.371198      4.290059
93
Coordinates from ORCA-job orca E -6255.464758405389
  N      -2.630208      4.210545      7.039114
  Mo     -2.007696      2.518257      6.182607
  N      -2.402320      0.971934      7.332647
  C      -1.555194      0.715983      8.498807
  C      -0.921559      2.013419      8.982761
  N      -0.435581      2.797561      7.816678
  C      -0.402357      4.256258      8.068448
  C      -1.822615      4.795149      8.104186
  C       0.853655      2.290336      7.285709
  C       0.961390      2.669290      5.815925
  N      -0.318022      2.415002      5.155658
  H      -1.787935      5.895706      8.007604
  H      -2.292255      4.597318      9.087300
  H       0.146317      4.714434      7.233621
  H       0.139796      4.486049      9.003222
  H       1.766436      2.069489      5.359070
  H       1.260488      3.730987      5.695549
  H       0.835521      1.193821      7.374506
  H       1.702877      2.677301      7.881376
  H      -2.153200      0.289336      9.325587
  H      -0.779342     -0.038793      8.253382
  H      -1.690812      2.613737      9.488415
  H      -0.098596      1.828895      9.698998
  C      -3.962611      4.837661      7.031206
  C      -5.035607      4.078554      6.326157
  C      -6.071393      4.637758      5.652254
  C      -7.046833      3.856645      4.913670
  N      -6.644421      2.659048      4.407335
  C      -7.496896      1.959039      3.626019
  N      -8.736662      2.281968      3.304855
  C      -9.212408      3.451454      3.849088
  C     -10.547003      3.825005      3.590537
  C     -11.065745      4.988199      4.126155
  C     -10.263584      5.803272      4.944758
  C      -8.947328      5.460128      5.217047
  C      -8.387492      4.290506      4.670282
  C      -0.195696      2.027688      3.731399
  C       0.221424      0.571359      3.626674
  C      -0.529176     -0.474280      3.213931
  C      -1.851706     -0.465958      2.606134
  N      -2.252167      0.617072      1.922663
  C      -3.461339      0.545107      1.314767
  N      -4.332537     -0.463724      1.278350
  C      -3.972772     -1.569355      1.991719
  C      -4.864390     -2.683573      2.029512
  C      -4.538733     -3.810133      2.763286
  C      -3.324348     -3.853676      3.493606
  C      -2.436755     -2.778034      3.469274
  C      -2.720893     -1.621225      2.703789
  C      -3.562619      0.075116      7.204795
  C      -4.689196      0.563567      8.070521
  C      -6.022473      0.542368      7.829165
  C      -6.722702     -0.088459      6.713649
  N      -6.068305     -1.005045      5.982212
  C      -6.759603     -1.629404      5.001539
  N      -8.045925     -1.495607      4.698763
  C      -8.737315     -0.553709      5.411786
  C     -10.103489     -0.323655      5.105687
  C     -10.807895      0.671358      5.749887
  C     -10.169982      1.475822      6.712269
  C      -8.841891      1.257122      7.049053
  C      -8.098995      0.228186      6.426955
  H      -3.890715      5.859295      6.616552
  H      -4.262231      4.966650      8.093375
  H      -5.010563      2.989334      6.434178
  H      -6.184029      5.726336      5.629116
  H      -7.094670      1.024693      3.209312
  H     -11.148905      3.169934      2.960137
  H     -12.100889      5.267147      3.920362
  H     -10.681636      6.707934      5.374323
  H      -8.343106      6.087388      5.872606
  H       0.560819      2.684823      3.229335
  H      -1.163272      2.190118      3.233927
  H       1.213443      0.325435      4.035308
  H      -0.090169     -1.473347      3.356458
  H      -3.743405      1.434788      0.757508
  H      -5.811309     -2.616899      1.475942
  H      -5.233244     -4.663262      2.791667
  H      -3.088573     -4.738943      4.086394
  H      -1.514653     -2.816928      4.054520
  H      -3.278801     -0.953305      7.478296
  H      -3.880765      0.024611      6.162194
  H      -4.362607      1.072054      8.983757
  H      -6.658465      1.047696      8.557027
  H      -6.179638     -2.344843      4.402500
  H     -10.560568     -0.931668      4.326855
  H     -11.855163      0.859895      5.492415
  H     -10.726486      2.286947      7.181637
  H      -8.361034      1.901104      7.778340
  N      -3.209703      2.277660      4.898020
  N      -4.125942      2.130293      4.005973
  H      -3.779495      2.317014      3.073891
  H      -5.259529      2.347700      4.278077
93
Coordinates from ORCA-job orca E -6255.460508419917
  N      -2.644101      4.203126      7.058661
  Mo     -2.031971      2.517505      6.181652
  N      -2.426902      0.960428      7.317098
  C      -1.568587      0.681193      8.471948
  C      -0.918311      1.973301      8.966010
  N      -0.440067      2.769119      7.804340
  C      -0.397958      4.225896      8.071746
  C      -1.815267      4.772224      8.127812
  C       0.840429      2.263158      7.256397
  C       0.935486      2.656949      5.786298
  N      -0.355290      2.416787      5.142179
  H      -1.769284      5.876939      8.041806
  H      -2.277041      4.563444      9.118354
  H       0.144875      4.692482      7.236470
  H       0.153546      4.443706      9.004689
  H       1.732784      2.059200      5.314701
  H       1.236179      3.717319      5.668075
  H       0.819160      1.167768      7.336098
  H       1.696733      2.640125      7.844555
  H      -2.159551      0.246131      9.300899
  H      -0.803513     -0.074499      8.206534
  H      -1.677764      2.570903      9.486624
  H      -0.089151      1.777013      9.670044
  C      -3.969378      4.841157      7.068560
  C      -5.046517      4.091933      6.367333
  C      -6.078273      4.654029      5.698547
  C      -7.045684      3.880331      4.949278
  N      -6.630511      2.683513      4.440560
  C      -7.470575      1.988974      3.650467
  N      -8.706682      2.309972      3.321924
  C      -9.197215      3.477686      3.862368
  C     -10.529701      3.855273      3.586208
  C     -11.061347      5.033856      4.110760
  C     -10.275159      5.853136      4.936204
  C      -8.960200      5.501204      5.228150
  C      -8.386387      4.317579      4.691499
  C      -0.247560      2.041000      3.720512
  C       0.165465      0.616886      3.609190
  C      -0.573966     -0.446194      3.200791
  C      -1.914619     -0.468061      2.601965
  N      -2.400210      0.617381      1.903094
  C      -3.612235      0.515137      1.305051
  N      -4.411905     -0.532967      1.293224
  C      -3.969877     -1.638343      2.019361
  C      -4.784144     -2.784685      2.074250
  C      -4.377919     -3.908713      2.814274
  C      -3.158359     -3.911787      3.535064
  C      -2.343864     -2.805511      3.498166
  C      -2.710316     -1.653198      2.723381
  C      -3.594942      0.074408      7.185164
  C      -4.705568      0.567804      8.074870
  C      -6.038423      0.563866      7.836911
  C      -6.733455     -0.050881      6.712375
  N      -6.071942     -0.955384      5.982271
  C      -6.748897     -1.577599      4.994757
  N      -8.024192     -1.459762      4.684043
  C      -8.723436     -0.528774      5.391942
  C     -10.080120     -0.314529      5.073143
  C     -10.791688      0.676893      5.709467
  C     -10.170414      1.492213      6.677341
  C      -8.853136      1.285978      7.028653
  C      -8.102775      0.260280      6.414262
  H      -3.891382      5.865591      6.660437
  H      -4.261853      4.964494      8.132818
  H      -5.019548      3.007595      6.470808
  H      -6.188337      5.737479      5.680459
  H      -7.062846      1.070402      3.228017
  H     -11.119617      3.199334      2.949489
  H     -12.094462      5.320114      3.889530
  H     -10.703551      6.771737      5.355795
  H      -8.367545      6.133369      5.888666
  H       0.485617      2.687911      3.234323
  H      -1.203510      2.191548      3.230327
  H       1.163693      0.385114      4.013232
  H      -0.109985     -1.438327      3.347925
  H      -3.963087      1.414585      0.737826
  H      -5.732298     -2.746167      1.526010
  H      -5.009926     -4.786993      2.852233
  H      -2.859572     -4.793154      4.131662
  H      -1.413462     -2.818764      4.079098
  H      -3.316110     -0.975472      7.441623
  H      -3.931103      0.043123      6.133367
  H      -4.369283      1.060739      8.995524
  H      -6.673502      1.065316      8.573442
  H      -6.166566     -2.271947      4.394214
  H     -10.524102     -0.929514      4.290360
  H     -11.830408      0.853599      5.441859
  H     -10.731326      2.300454      7.140070
  H      -8.385805      1.938476      7.763964
  N      -3.224026      2.322809      4.918439
  N      -4.102416      2.164019      4.020674
  H      -3.785660      2.348647      3.023127
  H      -5.220308      2.389398      4.268235
93
Coordinates from ORCA-job orca E -6255.462611781660
  N      -2.656412      4.187529      7.062512
  Mo     -2.006391      2.502854      6.193678
  N      -2.389323      0.956852      7.325578
  C      -1.538004      0.690344      8.484098
  C      -0.911469      1.988207      8.978404
  N      -0.440131      2.781672      7.820487
  C      -0.422240      4.239388      8.084279
  C      -1.845695      4.768772      8.132296
  C       0.848983      2.283739      7.277737
  C       0.957259      2.660907      5.808574
  N      -0.320842      2.409517      5.155637
  H      -1.814023      5.871177      8.043851
  H      -2.313123      4.560522      9.118513
  H       0.117979      4.706729      7.251161
  H       0.119993      4.468670      9.019224
  H       1.763839      2.068741      5.345998
  H       1.248343      3.716681      5.689571
  H       0.838596      1.192011      7.362192
  H       1.693389      2.671375      7.868253
  H      -2.127032      0.255948      9.307132
  H      -0.765560     -0.058728      8.225114
  H      -1.680593      2.580354      9.492404
  H      -0.086007      1.804249      9.685412
  C      -3.988010      4.808766      7.060833
  C      -5.044946      4.044793      6.347304
  C      -6.075538      4.580874      5.658039
  C      -7.021859      3.791841      4.908077
  N      -6.591991      2.590219      4.418598
  C      -7.409746      1.879584      3.628716
  N      -8.639127      2.184973      3.281304
  C      -9.147039      3.357705      3.801224
  C     -10.474470      3.723908      3.507035
  C     -11.025387      4.904764      4.012490
  C     -10.262898      5.739762      4.836445
  C      -8.952677      5.401340      5.145294
  C      -8.360380      4.214017      4.628768
  C      -0.220193      2.037392      3.725508
  C       0.176660      0.590567      3.618587
  C      -0.583871     -0.452561      3.203552
  C      -1.919111     -0.435903      2.596136
  N      -2.319025      0.649933      1.911939
  C      -3.512847      0.595332      1.305612
  N      -4.367209     -0.395842      1.278386
  C      -4.009434     -1.500077      1.989979
  C      -4.888559     -2.583518      2.027662
  C      -4.579220     -3.705691      2.749156
  C      -3.385130     -3.772819      3.465398
  C      -2.502742     -2.728304      3.442698
  C      -2.780043     -1.573984      2.693558
  C      -3.552682      0.074112      7.211673
  C      -4.663820      0.571103      8.097047
  C      -5.996993      0.566548      7.868020
  C      -6.705655     -0.056273      6.756347
  N      -6.055717     -0.981681      6.024519
  C      -6.749321     -1.609973      5.049528
  N      -8.029679     -1.479204      4.754137
  C      -8.715884     -0.524646      5.465133
  C     -10.077525     -0.290986      5.161210
  C     -10.776556      0.726543      5.799074
  C     -10.137546      1.546971      6.755483
  C      -8.815860      1.321900      7.092806
  C      -8.077877      0.270749      6.474699
  H      -3.919109      5.834491      6.651168
  H      -4.287562      4.928790      8.126777
  H      -5.002358      2.970912      6.454970
  H      -6.201111      5.662466      5.628419
  H      -6.988688      0.964797      3.217122
  H     -11.047407      3.054830      2.872332
  H     -12.054874      5.177417      3.777662
  H     -10.705446      6.657292      5.242286
  H      -8.377154      6.044888      5.804843
  H       0.532013      2.686667      3.225241
  H      -1.183445      2.218449      3.232461
  H       1.167337      0.339426      4.025865
  H      -0.157750     -1.440803      3.350146
  H      -3.807210      1.497250      0.756260
  H      -5.812209     -2.497585      1.482632
  H      -5.266298     -4.535581      2.776012
  H      -3.159742     -4.655648      4.045714
  H      -1.589288     -2.793217      4.015135
  H      -3.263683     -0.964552      7.483714
  H      -3.890072      0.028056      6.165789
  H      -4.323842      1.074094      9.011926
  H      -6.621483      1.077289      8.607407
  H      -6.176360     -2.317660      4.444316
  H     -10.536773     -0.911144      4.387236
  H     -11.818892      0.918618      5.541448
  H     -10.688389      2.374855      7.219830
  H      -8.336019      1.979886      7.821212
  N      -3.202995      2.291091      4.931473
  N      -4.084011      2.116557      4.048394
  H      -3.788392      2.268454      3.108946
  H      -5.204400      2.319706      4.261104
93
Coordinates from ORCA-job orca E -6255.461773965991
  N      -2.650005      4.198250      7.051731
  Mo     -2.002782      2.513296      6.192761
  N      -2.387259      0.965180      7.336239
  C      -1.541488      0.708350      8.500080
  C      -0.918990      2.007879      8.989228
  N      -0.440135      2.800257      7.829525
  C      -0.421579      4.257894      8.085010
  C      -1.843605      4.784492      8.119155
  C       0.852601      2.303450      7.297418
  C       0.964978      2.679109      5.828740
  N      -0.312604      2.419571      5.159039
  H      -1.814433      5.885748      8.023851
  H      -2.313988      4.580086      9.102724
  H       0.124432      4.721612      7.252588
  H       0.115766      4.491381      9.021568
  H       1.775873      2.083407      5.375988
  H       1.259953      3.743879      5.709382
  H       0.842529      1.207148      7.384740
  H       1.696335      2.694957      7.895389
  H      -2.134143      0.275708      9.322844
  H      -0.764617     -0.040583      8.250962
  H      -1.691338      2.601277      9.496008
  H      -0.096563      1.825993      9.703798
  C      -3.981349      4.827364      7.050165
  C      -5.051014      4.064996      6.338128
  C      -6.086058      4.613815      5.651242
  C      -7.061103      3.841067      4.903913
  N      -6.672187      2.638990      4.385532
  C      -7.526206      1.943919      3.595114
  N      -8.762560      2.269530      3.276496
  C      -9.228783      3.443314      3.832587
  C     -10.559476      3.822253      3.579249
  C     -11.070302      4.989052      4.123778
  C     -10.261634      5.807832      4.946836
  C      -8.948077      5.459013      5.214697
  C      -8.398161      4.282541      4.659906
  C      -0.194211      2.035129      3.727707
  C       0.205372      0.592580      3.625719
  C      -0.537489     -0.453549      3.202414
  C      -1.835091     -0.463923      2.575530
  N      -2.200288      0.596041      1.868424
  C      -3.393958      0.507158      1.239633
  N      -4.279019     -0.494330      1.211904
  C      -3.945013     -1.581180      1.951558
  C      -4.852830     -2.689113      2.000051
  C      -4.556372     -3.796231      2.757756
  C      -3.349662     -3.830027      3.502424
  C      -2.443022     -2.758193      3.466500
  C      -2.709106     -1.617641      2.679834
  C      -3.546611      0.071987      7.214514
  C      -4.674213      0.562089      8.075320
  C      -6.003924      0.551630      7.833346
  C      -6.705809     -0.067498      6.717744
  N      -6.052608     -0.983996      5.980061
  C      -6.748671     -1.603051      5.001798
  N      -8.037069     -1.467671      4.709274
  C      -8.724733     -0.523067      5.429746
  C     -10.091226     -0.289245      5.133646
  C     -10.791232      0.709658      5.783562
  C     -10.149178      1.514294      6.743993
  C      -8.821962      1.290973      7.072262
  C      -8.082554      0.256632      6.441779
  H      -3.907330      5.855485      6.642161
  H      -4.281302      4.950313      8.117488
  H      -5.019661      2.977242      6.451568
  H      -6.196141      5.708330      5.626632
  H      -7.127172      1.016716      3.162194
  H     -11.167630      3.164022      2.944583
  H     -12.102850      5.269550      3.922215
  H     -10.672849      6.714828      5.383356
  H      -8.338146      6.087271      5.874714
  H       0.563226      2.684387      3.240112
  H      -1.144134      2.197855      3.217286
  H       1.173615      0.358307      4.045058
  H      -0.121654     -1.429372      3.354031
  H      -3.667548      1.388843      0.667636
  H      -5.789087     -2.629525      1.432787
  H      -5.264865     -4.645469      2.794912
  H      -3.131637     -4.701699      4.113661
  H      -1.525363     -2.792413      4.061038
  H      -3.260818     -0.954457      7.498519
  H      -3.863631      0.013033      6.173452
  H      -4.350277      1.066586      8.989701
  H      -6.634402      1.056354      8.565820
  H      -6.170318     -2.311075      4.391150
  H     -10.551965     -0.898292      4.357128
  H     -11.838239      0.900705      5.533106
  H     -10.701315      2.327907      7.219507
  H      -8.340740      1.936023      7.803758
  N      -3.227297      2.248510      4.900156
  N      -4.152171      2.022280      4.001977
  H      -3.849200      2.161491      3.016313
  H      -5.274635      2.234612      4.266995
93
Coordinates from ORCA-job orca E -6255.463550952992
  N      -2.648784      4.190862      7.046271
  Mo     -2.026228      2.505414      6.185272
  N      -2.410265      0.950276      7.322392
  C      -1.556341      0.684281      8.479709
  C      -0.919722      1.982389      8.968580
  N      -0.444592      2.779942      7.807023
  C      -0.414044      4.236673      8.065351
  C      -1.831213      4.772113      8.110321
  C       0.839571      2.283014      7.264290
  C       0.937303      2.668827      5.796819
  N      -0.348103      2.419178      5.144028
  H      -1.795668      5.873678      8.016205
  H      -2.293491      4.569990      9.093874
  H       0.127166      4.700808      7.230019
  H       0.131840      4.465127      8.996280
  H       1.739661      2.072029      5.333718
  H       1.234657      3.732151      5.679591
  H       0.827192      1.185997      7.346780
  H       1.690437      2.669864      7.855718
  H      -2.146698      0.247966      9.306486
  H      -0.784630     -0.066203      8.220344
  H      -1.683534      2.575825      9.484242
  H      -0.092964      1.793270      9.675526
  C      -3.978212      4.825534      7.051253
  C      -5.056863      4.072625      6.343312
  C      -6.087795      4.642987      5.668253
  C      -7.069722      3.880390      4.919705
  N      -6.674392      2.676922      4.402060
  C      -7.531810      1.991798      3.615146
  N      -8.773555      2.329556      3.298109
  C      -9.245145      3.503797      3.850302
  C     -10.580447      3.890514      3.593934
  C     -11.094544      5.055145      4.136955
  C     -10.285157      5.861820      4.960862
  C      -8.966895      5.505383      5.230996
  C      -8.411872      4.332144      4.677063
  C      -0.235575      2.036505      3.728271
  C       0.186713      0.600901      3.626606
  C      -0.547879     -0.455973      3.211631
  C      -1.862624     -0.459330      2.599977
  N      -2.283403      0.631245      1.899385
  C      -3.469641      0.542023      1.276070
  N      -4.305445     -0.497666      1.250743
  C      -3.925166     -1.609355      1.988646
  C      -4.776889     -2.752596      2.042721
  C      -4.421534     -3.883098      2.797404
  C      -3.222158     -3.900094      3.536047
  C      -2.373598     -2.796089      3.498191
  C      -2.689934     -1.636988      2.710990
  C      -3.577740      0.067877      7.201901
  C      -4.688932      0.566656      8.072238
  C      -6.016748      0.562442      7.826412
  C      -6.713738     -0.056123      6.706458
  N      -6.058857     -0.979149      5.979181
  C      -6.747893     -1.606667      5.000102
  N      -8.030879     -1.476747      4.698308
  C      -8.720818     -0.529618      5.406282
  C     -10.081821     -0.308004      5.099481
  C     -10.782685      0.689240      5.739505
  C     -10.146326      1.504296      6.699404
  C      -8.824506      1.292586      7.038095
  C      -8.085015      0.261868      6.418414
  H      -3.899472      5.852020      6.642558
  H      -4.273863      4.949538      8.115991
  H      -5.035394      2.976985      6.449523
  H      -6.189578      5.736104      5.652383
  H      -7.131131      1.046828      3.196652
  H     -11.187725      3.241652      2.958891
  H     -12.130801      5.344611      3.933732
  H     -10.699493      6.769386      5.395981
  H      -8.358168      6.125306      5.891543
  H       0.505541      2.689617      3.230237
  H      -1.201206      2.190530      3.235386
  H       1.185148      0.362841      4.033463
  H      -0.075945     -1.476451      3.350539
  H      -3.766348      1.443780      0.708324
  H      -5.709939     -2.703085      1.480111
  H      -5.080647     -4.758661      2.835601
  H      -2.961865     -4.785642      4.145941
  H      -1.460767     -2.818075      4.090323
  H      -3.295881     -0.963195      7.469235
  H      -3.913108      0.024025      6.164578
  H      -4.357300      1.066251      8.987891
  H      -6.649006      1.065983      8.555209
  H      -6.171325     -2.325679      4.400804
  H     -10.536306     -0.927130      4.324175
  H     -11.825055      0.870170      5.482308
  H     -10.698226      2.314595      7.166982
  H      -8.347535      1.943124      7.769985
  N      -3.239689      2.251863      4.915273
  N      -4.146473      2.079709      4.033027
  H      -3.810326      2.201815      3.081578
  H      -5.274151      2.300789      4.274444
93
Coordinates from ORCA-job orca E -6255.461380846595
  N      -2.652097      4.186013      7.067204
  Mo     -2.013299      2.500795      6.200813
  N      -2.399462      0.947827      7.340471
  C      -1.541998      0.679936      8.499179
  C      -0.903533      1.974892      8.988393
  N      -0.432123      2.767059      7.821788
  C      -0.405517      4.226442      8.084708
  C      -1.830303      4.762641      8.136574
  C       0.854439      2.265914      7.274884
  C       0.956686      2.654027      5.805011
  N      -0.331251      2.413716      5.158156
  H      -1.791809      5.864789      8.045742
  H      -2.295354      4.555445      9.127517
  H       0.135986      4.693182      7.246991
  H       0.142750      4.452745      9.020093
  H       1.758118      2.056826      5.336172
  H       1.255732      3.711479      5.685571
  H       0.837503      1.172280      7.357106
  H       1.707366      2.647203      7.865707
  H      -2.131777      0.246430      9.329656
  H      -0.770023     -0.072665      8.237931
  H      -1.669425      2.570871      9.506816
  H      -0.071405      1.788627      9.694442
  C      -3.986154      4.813586      7.063487
  C      -5.040200      4.046282      6.352847
  C      -6.062809      4.578074      5.652063
  C      -6.996408      3.774352      4.901236
  N      -6.555667      2.582708      4.427859
  C      -7.359901      1.860249      3.635187
  N      -8.588751      2.144775      3.273816
  C      -9.106268      3.306254      3.778738
  C     -10.431418      3.646930      3.469980
  C     -10.990786      4.820028      3.959602
  C     -10.238957      5.669848      4.782045
  C      -8.932078      5.354542      5.105886
  C      -8.331395      4.177108      4.605557
  C      -0.230069      2.049329      3.738770
  C       0.171354      0.612189      3.612786
  C      -0.586097     -0.426368      3.182207
  C      -1.928367     -0.402616      2.572804
  N      -2.349946      0.681852      1.878932
  C      -3.567697      0.631855      1.271892
  N      -4.427087     -0.353286      1.253835
  C      -4.053462     -1.451637      1.974955
  C      -4.939414     -2.528693      2.024896
  C      -4.609169     -3.649092      2.752888
  C      -3.392057     -3.716273      3.467544
  C      -2.507428     -2.676425      3.437793
  C      -2.797156     -1.529088      2.677919
  C      -3.568971      0.063349      7.228021
  C      -4.673347      0.572285      8.115626
  C      -6.009349      0.576233      7.886856
  C      -6.720572     -0.044383      6.774624
  N      -6.083446     -0.962523      6.047491
  C      -6.787181     -1.586034      5.075494
  N      -8.066929     -1.454491      4.777374
  C      -8.738773     -0.509356      5.483694
  C     -10.097743     -0.273668      5.178242
  C     -10.779350      0.735191      5.813804
  C     -10.124998      1.544396      6.769228
  C      -8.805336      1.317522      7.107009
  C      -8.086737      0.278056      6.490609
  H      -3.916030      5.837545      6.651065
  H      -4.289814      4.935449      8.127155
  H      -5.000563      2.967247      6.474718
  H      -6.190159      5.659858      5.609008
  H      -6.925636      0.945352      3.245039
  H     -10.994645      2.967527      2.836642
  H     -12.018894      5.077042      3.713126
  H     -10.688539      6.584553      5.174791
  H      -8.366225      6.010035      5.764681
  H       0.510984      2.704419      3.256211
  H      -1.184346      2.218960      3.251041
  H       1.160359      0.362602      4.020708
  H      -0.153163     -1.416229      3.318370
  H      -3.863587      1.522549      0.713136
  H      -5.886572     -2.441779      1.481880
  H      -5.298913     -4.476723      2.788295
  H      -3.154725     -4.595643      4.054099
  H      -1.581225     -2.739715      4.013307
  H      -3.288764     -0.979367      7.502678
  H      -3.908639      0.011939      6.179840
  H      -4.328941      1.073644      9.029993
  H      -6.634324      1.089468      8.625504
  H      -6.224902     -2.293203      4.475113
  H     -10.566780     -0.886312      4.405361
  H     -11.820175      0.930685      5.555121
  H     -10.661099      2.366001      7.232382
  H      -8.311171      1.966640      7.833657
  N      -3.190876      2.295755      4.946139
  N      -4.077548      2.117606      4.076246
  H      -3.741729      2.237897      3.093250
  H      -5.196421      2.366502      4.318842
93
Coordinates from ORCA-job orca E -6255.461508865686
  N      -2.666078      4.173466      7.067782
  Mo     -2.015240      2.498890      6.198985
  N      -2.382709      0.940494      7.339414
  C      -1.526397      0.691038      8.496164
  C      -0.908803      1.996089      8.986299
  N      -0.443220      2.792786      7.827927
  C      -0.434010      4.251024      8.089920
  C      -1.861207      4.768320      8.135805
  C       0.847978      2.304211      7.287389
  C       0.950442      2.687165      5.818643
  N      -0.325465      2.425503      5.155102
  H      -1.841778      5.872783      8.044847
  H      -2.326386      4.557220      9.124432
  H       0.103419      4.722370      7.256748
  H       0.106977      4.485712      9.024270
  H       1.759496      2.098615      5.356821
  H       1.238478      3.750676      5.703362
  H       0.843766      1.208820      7.369015
  H       1.690371      2.697678      7.882219
  H      -2.108238      0.252404      9.322758
  H      -0.745897     -0.050816      8.239803
  H      -1.680557      2.584017      9.501198
  H      -0.081444      1.818248      9.693827
  C      -4.001639      4.783013      7.065942
  C      -5.055879      4.014952      6.346681
  C      -6.084070      4.547416      5.651680
  C      -7.038527      3.759479      4.899677
  N      -6.625422      2.542866      4.398676
  C      -7.456797      1.839739      3.605513
  N      -8.682672      2.169534      3.260703
  C      -9.173057      3.361673      3.790080
  C     -10.498580      3.762283      3.496243
  C     -11.033848      4.969947      4.007432
  C     -10.258058      5.792965      4.837646
  C      -8.950428      5.420007      5.145979
  C      -8.373934      4.209349      4.622632
  C      -0.205413      2.051688      3.717802
  C       0.210345      0.602976      3.609941
  C      -0.537414     -0.441432      3.179220
  C      -1.863653     -0.424962      2.555182
  N      -2.256479      0.656478      1.846388
  C      -3.464040      0.592862      1.228778
  N      -4.337445     -0.396297      1.216459
  C      -3.985281     -1.493956      1.954754
  C      -4.883677     -2.578863      2.012114
  C      -4.572458     -3.696305      2.756124
  C      -3.360783     -3.757798      3.480912
  C      -2.463953     -2.709671      3.442619
  C      -2.739904     -1.561744      2.666647
  C      -3.533242      0.036778      7.230280
  C      -4.655205      0.530805      8.108037
  C      -5.989129      0.526882      7.878436
  C      -6.703263     -0.096807      6.771361
  N      -6.060892     -1.046740      6.041107
  C      -6.763005     -1.669921      5.070659
  N      -8.047452     -1.507703      4.776910
  C      -8.726902     -0.524733      5.486497
  C     -10.092794     -0.250757      5.183742
  C     -10.783809      0.798734      5.820117
  C     -10.133468      1.606795      6.775798
  C      -8.808320      1.342187      7.112118
  C      -8.077653      0.260625      6.493168
  H      -3.941006      5.808609      6.665431
  H      -4.303810      4.896010      8.128302
  H      -5.018880      2.943965      6.460132
  H      -6.203188      5.628400      5.620556
  H      -7.045237      0.913596      3.190352
  H     -11.081876      3.101620      2.856315
  H     -12.061181      5.270474      3.772078
  H     -10.688237      6.729558      5.247795
  H      -8.364575      6.055553      5.809816
  H       0.549924      2.710375      3.223245
  H      -1.165375      2.215802      3.211534
  H       1.189244      0.367251      4.027502
  H      -0.129062     -1.415262      3.323551
  H      -3.750239      1.487554      0.653065
  H      -5.823626     -2.498884      1.460597
  H      -5.272846     -4.529080      2.797136
  H      -3.135644     -4.637673      4.079645
  H      -1.537912     -2.762011      4.022046
  H      -3.237589     -0.997182      7.515443
  H      -3.860307     -0.024247      6.182252
  H      -4.319645      1.037617      9.019991
  H      -6.611960      1.045185      8.614018
  H      -6.193348     -2.401844      4.466580
  H     -10.560079     -0.862447      4.411573
  H     -11.828572      1.023971      5.562057
  H     -10.677681      2.460732      7.240039
  H      -8.320743      1.991904      7.840142
  N      -3.229908      2.245227      4.926563
  N      -4.146316      2.027873      4.043315
  H      -3.838787      2.119085      3.069291
  H      -5.280816      2.259044      4.294775
93
Coordinates from ORCA-job orca E -6255.461877699143
  N      -2.657808      4.180255      7.045828
  Mo     -2.014300      2.498082      6.190587
  N      -2.390000      0.954981      7.335687
  C      -1.540577      0.704141      8.497803
  C      -0.917772      2.005842      8.979462
  N      -0.444805      2.794448      7.818290
  C      -0.428542      4.251238      8.068599
  C      -1.850595      4.773495      8.105769
  C       0.844591      2.300627      7.281724
  C       0.946860      2.678338      5.814791
  N      -0.330884      2.418782      5.155916
  H      -1.826624      5.873474      8.006085
  H      -2.315318      4.572199      9.087872
  H       0.111777      4.714475      7.234676
  H       0.110041      4.489725      9.000607
  H       1.754778      2.084668      5.356513
  H       1.238521      3.741206      5.696387
  H       0.838495      1.205101      7.367653
  H       1.688756      2.692585      7.872924
  H      -2.128396      0.273823      9.323151
  H      -0.763826     -0.043828      8.249206
  H      -1.687883      2.599196      9.486291
  H      -0.095169      1.826129      9.691029
  C      -3.987867      4.809956      7.051334
  C      -5.065698      4.052921      6.339621
  C      -6.097573      4.620222      5.658876
  C      -7.092003      3.869054      4.916466
  N      -6.717704      2.670598      4.399580
  C      -7.584450      1.985311      3.618175
  N      -8.823148      2.327206      3.304974
  C      -9.276626      3.503533      3.856431
  C     -10.608450      3.899600      3.605191
  C     -11.107012      5.066759      4.144982
  C     -10.285189      5.868443      4.962475
  C      -8.969450      5.503062      5.228162
  C      -8.430461      4.326483      4.676702
  C      -0.219067      2.038620      3.730128
  C       0.189693      0.601477      3.623542
  C      -0.543818     -0.454396      3.195766
  C      -1.835127     -0.467172      2.569308
  N      -2.189875      0.599765      1.855498
  C      -3.357735      0.512648      1.220826
  N      -4.232562     -0.498921      1.201637
  C      -3.910296     -1.591976      1.955259
  C      -4.803048     -2.706832      2.016296
  C      -4.506983     -3.819944      2.783701
  C      -3.322953     -3.851751      3.528449
  C      -2.433061     -2.773308      3.484459
  C      -2.697214     -1.627812      2.685137
  C      -3.547971      0.062711      7.222163
  C      -4.671073      0.559879      8.083406
  C      -5.998416      0.553870      7.837920
  C      -6.693741     -0.066098      6.722257
  N      -6.036296     -0.982765      6.000792
  C      -6.723045     -1.605197      5.025684
  N      -8.003092     -1.476458      4.720017
  C      -8.694589     -0.532917      5.421091
  C     -10.051305     -0.309039      5.107042
  C     -10.755433      0.686804      5.735986
  C     -10.127291      1.496461      6.693963
  C      -8.809806      1.283828      7.040158
  C      -8.064922      0.253098      6.430222
  H      -3.912744      5.839262      6.648461
  H      -4.283366      4.928936      8.119242
  H      -5.043397      2.961069      6.453217
  H      -6.191973      5.713617      5.640847
  H      -7.198085      1.054182      3.190635
  H     -11.226339      3.253331      2.975262
  H     -12.140258      5.360784      3.945269
  H     -10.686743      6.775979      5.395919
  H      -8.350840      6.119963      5.883542
  H       0.530022      2.689124      3.239749
  H      -1.177231      2.198762      3.225103
  H       1.168513      0.370096      4.040792
  H      -0.114505     -1.447758      3.341673
  H      -3.618888      1.402498      0.641237
  H      -5.719984     -2.648197      1.448543
  H      -5.201373     -4.673193      2.826539
  H      -3.104370     -4.726761      4.147928
  H      -1.529187     -2.805278      4.080383
  H      -3.262086     -0.961740      7.511592
  H      -3.870828      0.000087      6.182686
  H      -4.344781      1.063833      8.997755
  H      -6.630214      1.060411      8.565790
  H      -6.144686     -2.314111      4.430966
  H     -10.501055     -0.923602      4.333497
  H     -11.794463      0.870222      5.471844
  H     -10.682747      2.305660      7.153564
  H      -8.341705      1.930943      7.770732
  N      -3.230406      2.207885      4.901320
  N      -4.130058      1.959454      4.013974
  H      -3.819965      2.030761      3.053533
  H      -5.266903      2.186909      4.249795
93
Coordinates from ORCA-job orca E -6255.462962455329
  N      -2.664295      4.181369      7.063695
  Mo     -2.014249      2.502832      6.197652
  N      -2.399313      0.943504      7.331076
  C      -1.546176      0.676531      8.494122
  C      -0.914794      1.976118      8.988970
  N      -0.440418      2.776140      7.825414
  C      -0.420070      4.232602      8.090201
  C      -1.844787      4.760650      8.136389
  C       0.850472      2.286466      7.285135
  C       0.955771      2.677646      5.811841
  N      -0.329148      2.422331      5.154937
  H      -1.808800      5.864361      8.045577
  H      -2.308643      4.549839      9.125196
  H       0.122927      4.703580      7.254902
  H       0.123485      4.459428      9.027637
  H       1.765689      2.084888      5.351738
  H       1.249131      3.741113      5.691088
  H       0.839149      1.188943      7.367638
  H       1.700495      2.674943      7.884299
  H      -2.139335      0.236154      9.321028
  H      -0.769722     -0.071501      8.235659
  H      -1.685606      2.566121      9.504381
  H      -0.084955      1.792302      9.699504
  C      -3.998880      4.812476      7.061810
  C      -5.057209      4.059342      6.343997
  C      -6.081976      4.611561      5.645832
  C      -7.034392      3.829542      4.891179
  N      -6.614727      2.623640      4.394389
  C      -7.435734      1.902269      3.600510
  N      -8.666354      2.202648      3.256983
  C      -9.163155      3.375137      3.786075
  C     -10.483962      3.714362      3.499126
  C     -11.022777      4.876144      4.012076
  C     -10.251448      5.728685      4.838365
  C      -8.946382      5.417419      5.140231
  C      -8.367021      4.245603      4.616772
  C      -0.214133      2.048344      3.731016
  C       0.197399      0.610201      3.613402
  C      -0.540963     -0.431617      3.178936
  C      -1.872079     -0.416774      2.558771
  N      -2.284677      0.666421      1.857378
  C      -3.499612      0.606985      1.239347
  N      -4.368960     -0.394692      1.224730
  C      -3.998880     -1.498809      1.959229
  C      -4.890705     -2.599869      2.018193
  C      -4.549626     -3.725651      2.762553
  C      -3.322208     -3.777130      3.483639
  C      -2.434719     -2.711589      3.445073
  C      -2.735194     -1.560001      2.668444
  C      -3.564433      0.055677      7.207871
  C      -4.667704      0.559848      8.090030
  C      -6.003459      0.568083      7.864283
  C      -6.731083     -0.046540      6.755773
  N      -6.108892     -0.977180      6.015611
  C      -6.828986     -1.598494      5.045659
  N      -8.110959     -1.452925      4.762345
  C      -8.767216     -0.498359      5.482472
  C     -10.124476     -0.261191      5.193173
  C     -10.791189      0.749425      5.839693
  C     -10.123583      1.562813      6.794199
  C      -8.804869      1.331496      7.119127
  C      -8.098981      0.287273      6.489296
  H      -3.927265      5.843999      6.660433
  H      -4.302666      4.921261      8.127062
  H      -5.025675      2.965747      6.462150
  H      -6.198740      5.705881      5.616697
  H      -7.014347      0.956152      3.197593
  H     -11.060396      3.030092      2.862533
  H     -12.049151      5.131058      3.785344
  H     -10.686208      6.636309      5.250390
  H      -8.368543      6.073246      5.803626
  H       0.527446      2.697319      3.245467
  H      -1.164575      2.218399      3.234723
  H       1.189630      0.358796      4.028822
  H      -0.073351     -1.451283      3.320997
  H      -3.787260      1.496700      0.668986
  H      -5.847061     -2.522824      1.469536
  H      -5.242653     -4.568935      2.805640
  H      -3.074096     -4.658005      4.084245
  H      -1.505633     -2.761749      4.027516
  H      -3.282684     -0.978293      7.483575
  H      -3.898366      0.001458      6.166039
  H      -4.321651      1.055521      9.004827
  H      -6.619540      1.078193      8.606782
  H      -6.279671     -2.322064      4.432853
  H     -10.603330     -0.879015      4.420704
  H     -11.831044      0.949573      5.593460
  H     -10.649918      2.389904      7.266044
  H      -8.304437      1.984919      7.847757
  N      -3.195463      2.253426      4.935579
  N      -4.081309      2.042807      4.062004
  H      -3.751098      2.117119      3.087630
  H      -5.207525      2.273187      4.267235
93
Coordinates from ORCA-job orca E -6255.462581192318
  N      -2.661203      4.171812      7.072531
  Mo     -2.020442      2.490680      6.208509
  N      -2.384774      0.934107      7.357724
  C      -1.519948      0.684891      8.509108
  C      -0.894318      1.987263      8.988675
  N      -0.435341      2.780269      7.819631
  C      -0.421594      4.241730      8.076354
  C      -1.847465      4.765813      8.130897
  C       0.851369      2.285046      7.268960
  C       0.944166      2.665216      5.803400
  N      -0.338814      2.413182      5.157953
  H      -1.825324      5.866788      8.034026
  H      -2.306640      4.562685      9.121604
  H       0.110619      4.707221      7.235821
  H       0.128531      4.477489      9.005349
  H       1.746625      2.071307      5.333905
  H       1.236649      3.723853      5.683062
  H       0.842896      1.192520      7.352276
  H       1.699957      2.674180      7.855589
  H      -2.097882      0.250363      9.343212
  H      -0.742529     -0.061406      8.248802
  H      -1.659676      2.580026      9.508761
  H      -0.059887      1.809333      9.690266
  C      -3.999894      4.780535      7.068722
  C      -5.047208      4.000383      6.353499
  C      -6.068553      4.518573      5.644684
  C      -7.001693      3.709554      4.893602
  N      -6.569845      2.511620      4.412166
  C      -7.392288      1.822166      3.611934
  N      -8.622244      2.147547      3.249078
  C      -9.125881      3.312339      3.763372
  C     -10.453237      3.705207      3.451162
  C     -10.999601      4.885595      3.948579
  C     -10.234493      5.692433      4.782104
  C      -8.925293      5.328874      5.107144
  C      -8.337867      4.143386      4.598540
  C      -0.235071      2.047199      3.740708
  C       0.165609      0.612127      3.620984
  C      -0.590900     -0.417837      3.175490
  C      -1.916688     -0.380489      2.549068
  N      -2.318929      0.706401      1.839821
  C      -3.524415      0.655282      1.224090
  N      -4.386771     -0.332127      1.215285
  C      -4.025971     -1.431586      1.953818
  C      -4.912132     -2.512688      2.019573
  C      -4.593399     -3.631133      2.765505
  C      -3.385681     -3.695841      3.482529
  C      -2.500689     -2.653362      3.436609
  C      -2.783576     -1.506856      2.660861
  C      -3.542918      0.035733      7.259351
  C      -4.659284      0.536160      8.138326
  C      -5.993378      0.538942      7.904919
  C      -6.704799     -0.077738      6.791992
  N      -6.069057     -1.014748      6.069867
  C      -6.774957     -1.629121      5.096044
  N      -8.058304     -1.465946      4.789415
  C      -8.728138     -0.496258      5.491444
  C     -10.090000     -0.221235      5.177978
  C     -10.769493      0.809150      5.809559
  C     -10.111524      1.598968      6.771876
  C      -8.790041      1.334525      7.117817
  C      -8.072480      0.274612      6.503142
  H      -3.941918      5.805121      6.659583
  H      -4.302903      4.898718      8.133030
  H      -5.007598      2.926570      6.478667
  H      -6.196994      5.599842      5.597122
  H      -6.969731      0.914560      3.209200
  H     -11.026733      3.057254      2.808694
  H     -12.028916      5.181060      3.699787
  H     -10.673145      6.610312      5.182360
  H      -8.348693      5.953683      5.773232
  H       0.515403      2.704788      3.255065
  H      -1.193472      2.214651      3.241691
  H       1.146007      0.363830      4.038616
  H      -0.178080     -1.411172      3.310714
  H      -3.811785      1.550513      0.654051
  H      -5.850990     -2.430163      1.474766
  H      -5.286088     -4.459960      2.814078
  H      -3.156477     -4.574677      4.082524
  H      -1.578520     -2.706833      4.011120
  H      -3.247845     -0.995378      7.546782
  H      -3.877315     -0.030756      6.215360
  H      -4.321938      1.041306      9.051775
  H      -6.617867      1.056422      8.640275
  H      -6.210725     -2.355232      4.500606
  H     -10.561615     -0.821609      4.401537
  H     -11.810912      1.034668      5.544293
  H     -10.645235      2.434086      7.232987
  H      -8.296020      1.969062      7.850832
  N      -3.225822      2.250870      4.949834
  N      -4.152018      2.044562      4.092387
  H      -3.820441      2.114381      3.099617
  H      -5.279490      2.304642      4.354262
93
Coordinates from ORCA-job orca E -6255.463609145463
  N      -2.661056      4.173198      7.055295
  Mo     -2.007614      2.492192      6.205590
  N      -2.381984      0.951017      7.352932
  C      -1.531692      0.701454      8.516581
  C      -0.909457      2.006606      8.998144
  N      -0.440778      2.795021      7.836035
  C      -0.428344      4.254362      8.083587
  C      -1.853649      4.773542      8.117922
  C       0.849475      2.302639      7.298861
  C       0.953167      2.681775      5.830031
  N      -0.325944      2.421296      5.168228
  H      -1.830041      5.874242      8.014052
  H      -2.320425      4.572328      9.102520
  H       0.112164      4.717985      7.249158
  H       0.108487      4.496657      9.016822
  H       1.760305      2.090314      5.370930
  H       1.246404      3.745091      5.714188
  H       0.842228      1.207814      7.385347
  H       1.693934      2.695542      7.889673
  H      -2.119065      0.271516      9.343950
  H      -0.755638     -0.046519      8.267543
  H      -1.680981      2.597830      9.505175
  H      -0.086161      1.831540      9.708911
  C      -3.994791      4.794766      7.049442
  C      -5.054473      4.025537      6.329071
  C      -6.075407      4.572838      5.625340
  C      -7.047073      3.800034      4.877137
  N      -6.654408      2.582572      4.381009
  C      -7.505447      1.874838      3.604241
  N      -8.742090      2.192247      3.277331
  C      -9.216271      3.389433      3.805566
  C     -10.555368      3.776275      3.542217
  C     -11.069074      4.988750      4.061180
  C     -10.259495      5.831483      4.866031
  C      -8.940698      5.467880      5.145422
  C      -8.386374      4.251788      4.615406
  C      -0.216629      2.042405      3.737362
  C       0.194159      0.594479      3.625461
  C      -0.552859     -0.450737      3.188560
  C      -1.854962     -0.432263      2.556854
  N      -2.191828      0.649569      1.840911
  C      -3.373405      0.601206      1.204476
  N      -4.274624     -0.371163      1.186294
  C      -3.980460     -1.470497      1.935215
  C      -4.913506     -2.535945      1.987536
  C      -4.660058     -3.655373      2.740543
  C      -3.473680     -3.740920      3.480549
  C      -2.542807     -2.711741      3.447854
  C      -2.760909     -1.559086      2.663463
  C      -3.541842      0.056967      7.248417
  C      -4.657549      0.569983      8.111027
  C      -5.982411      0.567032      7.869315
  C      -6.675144     -0.071559      6.766322
  N      -6.015281     -1.009325      6.061727
  C      -6.698676     -1.656120      5.101593
  N      -7.976159     -1.532680      4.796380
  C      -8.670871     -0.565509      5.480608
  C     -10.029568     -0.340348      5.167411
  C     -10.733568      0.683543      5.783603
  C     -10.103413      1.512973      6.725994
  C      -8.785721      1.299330      7.070310
  C      -8.043135      0.245675      6.472739
  H      -3.921331      5.822574      6.644234
  H      -4.302387      4.914519      8.112672
  H      -5.025757      2.943733      6.454011
  H      -6.180985      5.657705      5.592197
  H      -7.109114      0.940533      3.197019
  H     -11.165516      3.099740      2.922346
  H     -12.105121      5.275617      3.850365
  H     -10.669930      6.770736      5.282684
  H      -8.329279      6.113987      5.792418
  H       0.536636      2.702588      3.235321
  H      -1.182871      2.210707      3.239625
  H       1.173143      0.353421      4.041795
  H      -0.153414     -1.424705      3.325617
  H      -3.614558      1.499990      0.624661
  H      -5.833124     -2.436669      1.424510
  H      -5.388795     -4.472586      2.777511
  H      -3.291383     -4.623007      4.088369
  H      -1.639325     -2.786937      4.042436
  H      -3.257865     -0.969943      7.549789
  H      -3.871911     -0.014831      6.205302
  H      -4.327305      1.081760      9.020053
  H      -6.613024      1.086137      8.592013
  H      -6.119859     -2.378762      4.519960
  H     -10.480636     -0.971270      4.407916
  H     -11.771472      0.865237      5.519565
  H     -10.655473      2.337223      7.175936
  H      -8.312488      1.959118      7.788429
  N      -3.225446      2.199405      4.927634
  N      -4.115471      1.954077      4.041472
  H      -3.794432      1.987035      3.085044
  H      -5.232948      2.186925      4.259624
93
Coordinates from ORCA-job orca E -6255.462935034130
  N      -2.679964      4.163776      7.064110
  Mo     -2.016826      2.495160      6.192789
  N      -2.387992      0.936318      7.324190
  C      -1.535778      0.680144      8.485382
  C      -0.918997      1.982896      8.979394
  N      -0.450818      2.784101      7.822436
  C      -0.445130      4.239486      8.085930
  C      -1.873001      4.753260      8.131424
  C       0.843995      2.305085      7.284147
  C       0.948911      2.693378      5.814992
  N      -0.327810      2.428684      5.153719
  H      -1.853530      5.856445      8.040945
  H      -2.334836      4.539492      9.117078
  H       0.092666      4.714145      7.253924
  H       0.093500      4.472558      9.021543
  H       1.763841      2.105731      5.357577
  H       1.233525      3.758662      5.696922
  H       0.844441      1.207772      7.364420
  H       1.685760      2.699118      7.882419
  H      -2.123248      0.238770      9.308105
  H      -0.753506     -0.061004      8.230631
  H      -1.694823      2.567748      9.491973
  H      -0.092028      1.804097      9.689762
  C      -4.013914      4.781962      7.074776
  C      -5.079986      4.031316      6.352755
  C      -6.109882      4.591479      5.665946
  C      -7.087482      3.842694      4.907605
  N      -6.692187      2.654902      4.390475
  C      -7.526321      1.964842      3.588673
  N      -8.753835      2.295057      3.250899
  C      -9.231083      3.457392      3.800151
  C     -10.550712      3.829554      3.520597
  C     -11.074022      4.966568      4.057780
  C     -10.288376      5.761113      4.901279
  C      -8.984125      5.425029      5.193628
  C      -8.419613      4.279797      4.645957
  C      -0.206688      2.058303      3.723164
  C       0.203689      0.623832      3.604091
  C      -0.519559     -0.431285      3.161971
  C      -1.824759     -0.444398      2.535025
  N      -2.216103      0.621466      1.815411
  C      -3.405472      0.528641      1.189663
  N      -4.270557     -0.487596      1.187369
  C      -3.916517     -1.576676      1.944792
  C      -4.798719     -2.693926      2.021574
  C      -4.462520     -3.805786      2.788201
  C      -3.249838     -3.828707      3.516874
  C      -2.374073     -2.744566      3.461574
  C      -2.674389     -1.605735      2.661463
  C      -3.543126      0.041718      7.205005
  C      -4.656760      0.538157      8.081190
  C      -5.992492      0.548689      7.852303
  C      -6.724677     -0.054909      6.739992
  N      -6.104752     -0.991856      5.989032
  C      -6.830220     -1.595497      5.016922
  N      -8.118353     -1.424891      4.740137
  C      -8.774448     -0.463383      5.471075
  C     -10.138828     -0.196370      5.187427
  C     -10.805699      0.828738      5.843989
  C     -10.132624      1.620846      6.803457
  C      -8.807775      1.360516      7.122593
  C      -8.099636      0.303417      6.481008
  H      -3.949774      5.814134      6.688160
  H      -4.310089      4.878439      8.141066
  H      -5.049096      2.944020      6.460221
  H      -6.213098      5.681255      5.652928
  H      -7.119129      1.022006      3.172191
  H     -11.138997      3.188040      2.871456
  H     -12.099048      5.241542      3.837500
  H     -10.710859      6.643887      5.333183
  H      -8.395470      6.036467      5.868956
  H       0.536730      2.705176      3.249490
  H      -1.149421      2.222295      3.213635
  H       1.179099      0.389831      4.026822
  H      -0.062813     -1.438717      3.303052
  H      -3.683839      1.409720      0.602359
  H      -5.738347     -2.640392      1.465523
  H      -5.144887     -4.662265      2.841902
  H      -3.001287     -4.699843      4.135241
  H      -1.451838     -2.769664      4.048699
  H      -3.252857     -0.988091      7.487183
  H      -3.870973     -0.017518      6.163775
  H      -4.314726      1.030859      8.998624
  H      -6.605867      1.059028      8.596907
  H      -6.281896     -2.323499      4.396473
  H     -10.623902     -0.797925      4.412467
  H     -11.850423      1.051983      5.600657
  H     -10.659382      2.458239      7.285890
  H      -8.305073      1.996647      7.856198
  N      -3.203233      2.214928      4.910251
  N      -4.082691      1.955137      4.023616
  H      -3.762562      1.989013      3.043753
  H      -5.210150      2.188832      4.224108
93
Coordinates from ORCA-job orca E -6255.464264594407
  N      -2.664660      4.171253      7.067855
  Mo     -2.020898      2.490318      6.208439
  N      -2.386333      0.931736      7.354497
  C      -1.522378      0.681618      8.510985
  C      -0.896726      1.984423      8.992553
  N      -0.435633      2.779764      7.822279
  C      -0.423055      4.239345      8.077657
  C      -1.848664      4.762623      8.126813
  C       0.852838      2.289628      7.272313
  C       0.945570      2.676635      5.804683
  N      -0.340478      2.424990      5.159783
  H      -1.824849      5.863055      8.028208
  H      -2.309326      4.558431      9.116288
  H       0.112319      4.705585      7.236952
  H       0.124275      4.475228      9.009345
  H       1.750027      2.081993      5.334820
  H       1.236865      3.737742      5.683490
  H       0.846549      1.193915      7.353328
  H       1.703570      2.678369      7.863176
  H      -2.103594      0.244127      9.344716
  H      -0.742324     -0.063888      8.252216
  H      -1.664492      2.575840      9.512312
  H      -0.061405      1.805606      9.697411
  C      -4.004065      4.790869      7.067595
  C      -5.059354      4.022599      6.350384
  C      -6.077157      4.568464      5.643674
  C      -7.032870      3.770654      4.898806
  N      -6.623739      2.560908      4.412601
  C      -7.459053      1.860211      3.620888
  N      -8.689806      2.185968      3.273665
  C      -9.171266      3.363044      3.793519
  C     -10.491799      3.744453      3.497858
  C     -11.016359      4.939372      3.990527
  C     -10.232610      5.779778      4.807422
  C      -8.928916      5.421295      5.120872
  C      -8.363623      4.214747      4.616640
  C      -0.238800      2.060735      3.738857
  C       0.173254      0.627123      3.623516
  C      -0.570942     -0.409097      3.179278
  C      -1.903248     -0.387690      2.547987
  N      -2.313598      0.688561      1.833142
  C      -3.522097      0.619855      1.204820
  N      -4.382337     -0.381629      1.193677
  C      -4.009028     -1.475082      1.942525
  C      -4.886740     -2.576524      2.010183
  C      -4.545057     -3.691969      2.768577
  C      -3.328102     -3.732925      3.496431
  C      -2.453334     -2.668029      3.448479
  C      -2.758768     -1.526682      2.659999
  C      -3.546097      0.031513      7.249989
  C      -4.663276      0.531914      8.123217
  C      -5.999149      0.538078      7.890375
  C      -6.718143     -0.071810      6.776767
  N      -6.093077     -0.990599      6.049546
  C      -6.807425     -1.600712      5.077236
  N      -8.084487     -1.453345      4.776518
  C      -8.740372     -0.504043      5.479774
  C     -10.090293     -0.249783      5.166170
  C     -10.758231      0.755233      5.792628
  C     -10.099501      1.550367      6.751014
  C      -8.787556      1.305729      7.099290
  C      -8.080350      0.267101      6.489442
  H      -3.938291      5.822068      6.663334
  H      -4.307853      4.903874      8.135654
  H      -5.030339      2.933287      6.478016
  H      -6.184617      5.668399      5.599321
  H      -7.046197      0.941846      3.210189
  H     -11.078471      3.077105      2.865952
  H     -12.041743      5.234441      3.751391
  H     -10.656035      6.723486      5.199984
  H      -8.340005      6.071897      5.774693
  H       0.505942      2.716143      3.250049
  H      -1.199426      2.227876      3.242230
  H       1.166811      0.377621      4.043675
  H      -0.116320     -1.427159      3.319494
  H      -3.816060      1.505759      0.629688
  H      -5.832943     -2.511545      1.456485
  H      -5.227331     -4.535191      2.818102
  H      -3.080709     -4.606573      4.105934
  H      -1.526336     -2.703248      4.031450
  H      -3.253890     -0.995195      7.541169
  H      -3.874666     -0.040874      6.208953
  H      -4.326749      1.030983      9.038550
  H      -6.620106      1.049451      8.629137
  H      -6.254661     -2.310590      4.475751
  H     -10.562237     -0.851406      4.390148
  H     -11.792428      0.966598      5.526495
  H     -10.626664      2.376479      7.205717
  H      -8.294025      1.943807      7.830675
  N      -3.212050      2.216627      4.950412
  N      -4.129207      1.972325      4.089509
  H      -3.791674      1.991571      3.114433
  H      -5.245532      2.222984      4.331327
93
Coordinates from ORCA-job orca E -6255.464516195294
  N      -2.663583      4.162779      7.070902
  Mo     -2.009645      2.484611      6.216987
  N      -2.380258      0.935859      7.363565
  C      -1.524282      0.682359      8.523327
  C      -0.900893      1.987384      9.007970
  N      -0.437243      2.782198      7.843683
  C      -0.424867      4.243144      8.096217
  C      -1.851570      4.762902      8.136718
  C       0.852247      2.289228      7.301379
  C       0.954405      2.674073      5.832367
  N      -0.329765      2.418796      5.173978
  H      -1.827188      5.866224      8.036060
  H      -2.316670      4.558129      9.125038
  H       0.114216      4.709887      7.260145
  H       0.116262      4.482032      9.029671
  H       1.758645      2.082374      5.368713
  H       1.251093      3.737172      5.717868
  H       0.841685      1.194372      7.384835
  H       1.700068      2.679670      7.894235
  H      -2.109624      0.248556      9.353690
  H      -0.749186     -0.065330      8.268199
  H      -1.670505      2.576124      9.521790
  H      -0.072696      1.811442      9.714814
  C      -4.004061      4.772195      7.056421
  C      -5.041370      3.993176      6.327226
  C      -6.051788      4.511899      5.599025
  C      -6.980225      3.702095      4.843209
  N      -6.546139      2.483357      4.369488
  C      -7.366643      1.764267      3.579427
  N      -8.599274      2.069024      3.219196
  C      -9.109469      3.255193      3.727010
  C     -10.446378      3.618042      3.431547
  C     -10.996333      4.803898      3.939090
  C     -10.225274      5.646694      4.760594
  C      -8.908746      5.315667      5.067226
  C      -8.318624      4.123738      4.550732
  C      -0.227932      2.047915      3.744935
  C       0.175221      0.605324      3.613888
  C      -0.584212     -0.415230      3.160840
  C      -1.891049     -0.362577      2.529271
  N      -2.229105      0.732181      1.812216
  C      -3.419773      0.712017      1.181976
  N      -4.328842     -0.241153      1.173617
  C      -4.037940     -1.347318      1.921106
  C      -4.987269     -2.386734      1.985940
  C      -4.745742     -3.509496      2.737928
  C      -3.552021     -3.621793      3.462613
  C      -2.604181     -2.620104      3.417717
  C      -2.811056     -1.465188      2.638350
  C      -3.544169      0.044181      7.267299
  C      -4.648157      0.568029      8.139341
  C      -5.975991      0.582405      7.904600
  C      -6.687919     -0.046227      6.804434
  N      -6.049557     -1.005055      6.092411
  C      -6.755535     -1.648179      5.137196
  N      -8.038610     -1.501612      4.844833
  C      -8.711385     -0.511209      5.537529
  C     -10.073867     -0.263803      5.242103
  C     -10.753939      0.776838      5.871807
  C     -10.094815      1.602462      6.811739
  C      -8.772892      1.369447      7.137327
  C      -8.055786      0.296607      6.525788
  H      -3.938239      5.799669      6.650203
  H      -4.321644      4.887850      8.115806
  H      -5.006271      2.917219      6.462031
  H      -6.179944      5.589975      5.545867
  H      -6.946015      0.833033      3.190217
  H     -11.027545      2.936724      2.800521
  H     -12.031615      5.063961      3.707098
  H     -10.664463      6.555734      5.171216
  H      -8.325882      5.960834      5.727831
  H       0.521370      2.711432      3.246150
  H      -1.193545      2.222064      3.254314
  H       1.152538      0.349373      4.027787
  H      -0.198463     -1.393060      3.283470
  H      -3.657226      1.618812      0.606366
  H      -5.914672     -2.267002      1.434608
  H      -5.490064     -4.307361      2.787222
  H      -3.381392     -4.505891      4.068262
  H      -1.695956     -2.715866      4.000680
  H      -3.258547     -0.983081      7.569605
  H      -3.885312     -0.028849      6.225019
  H      -4.305897      1.076080      9.049080
  H      -6.595053      1.111904      8.633309
  H      -6.191706     -2.395459      4.550395
  H     -10.547390     -0.894477      4.485141
  H     -11.794755      0.973411      5.622459
  H     -10.627520      2.433756      7.274417
  H      -8.274678      2.025930      7.854645
  N      -3.216706      2.210387      4.956633
  N      -4.107776      1.986016      4.084757
  H      -3.765420      1.988647      3.115644
  H      -5.213990      2.243107      4.292021
93
Coordinates from ORCA-job orca E -6255.465912610362
  N      -2.693555      4.150309      7.070190
  Mo     -2.021893      2.484678      6.205841
  N      -2.371645      0.930439      7.348768
  C      -1.513587      0.690922      8.506361
  C      -0.908251      2.002124      8.989617
  N      -0.453838      2.799141      7.828587
  C      -0.460792      4.257006      8.082584
  C      -1.892189      4.756608      8.129538
  C       0.842255      2.330114      7.286574
  C       0.937608      2.707390      5.819752
  N      -0.334281      2.429088      5.167739
  H      -1.886312      5.857635      8.031584
  H      -2.349239      4.546601      9.115543
  H       0.068465      4.730610      7.247813
  H       0.077545      4.502305      9.013180
  H       1.751977      2.123894      5.360913
  H       1.212431      3.770418      5.697939
  H       0.855337      1.236961      7.371011
  H       1.678821      2.734118      7.875714
  H      -2.091154      0.250302      9.333397
  H      -0.727087     -0.044697      8.252220
  H      -1.686715      2.582286      9.501136
  H      -0.078930      1.835554      9.696152
  C      -4.031640      4.752454      7.079900
  C      -5.087989      3.989952      6.349866
  C      -6.110827      4.537521      5.648481
  C      -7.082919      3.780652      4.890527
  N      -6.687549      2.596401      4.386299
  C      -7.523034      1.905331      3.588496
  N      -8.751142      2.225587      3.243536
  C      -9.228992      3.398115      3.776292
  C     -10.554770      3.787874      3.486897
  C     -11.074380      4.977201      4.000122
  C     -10.281853      5.793451      4.829030
  C      -8.975499      5.423148      5.136719
  C      -8.414755      4.231479      4.612608
  C      -0.212098      2.054953      3.742900
  C       0.197911      0.610308      3.621496
  C      -0.529049     -0.443649      3.168206
  C      -1.831344     -0.433679      2.533036
  N      -2.184433      0.642733      1.815908
  C      -3.364905      0.577440      1.174592
  N      -4.253967     -0.408881      1.156241
  C      -3.942653     -1.503675      1.909274
  C      -4.852830     -2.588335      1.961306
  C      -4.561156     -3.709684      2.712699
  C      -3.367073     -3.773922      3.454274
  C      -2.465386     -2.721392      3.426496
  C      -2.715260     -1.572581      2.638789
  C      -3.515763      0.019857      7.246139
  C      -4.630759      0.521093      8.123814
  C      -5.962906      0.531552      7.896574
  C      -6.685764     -0.078690      6.791865
  N      -6.058612     -1.015924      6.057429
  C      -6.775813     -1.620002      5.093295
  N      -8.060787     -1.449504      4.806896
  C      -8.723410     -0.484800      5.520892
  C     -10.085849     -0.202514      5.222690
  C     -10.756192      0.844406      5.857483
  C     -10.088405      1.632019      6.808449
  C      -8.766419      1.352915      7.141805
  C      -8.056219      0.281261      6.521468
  H      -3.974197      5.783804      6.697029
  H      -4.332335      4.845395      8.143552
  H      -5.054012      2.909714      6.466311
  H      -6.215646      5.618486      5.624620
  H      -7.119041      0.957837      3.189215
  H     -11.149507      3.136295      2.846479
  H     -12.100392      5.277010      3.765955
  H     -10.697601      6.728607      5.235282
  H      -8.379756      6.054505      5.799293
  H       0.540724      2.708895      3.272522
  H      -1.151489      2.219774      3.231020
  H       1.172902      0.369771      4.044052
  H      -0.086537     -1.450078      3.293806
  H      -3.606405      1.461364      0.586358
  H      -5.778345     -2.504838      1.395389
  H      -5.264641     -4.544215      2.745051
  H      -3.155066     -4.654812      4.061345
  H      -1.558990     -2.777481      4.024720
  H      -3.215704     -1.005432      7.545788
  H      -3.844510     -0.058401      6.204117
  H      -4.289567      1.016771      9.038283
  H      -6.578774      1.045382      8.636880
  H      -6.222438     -2.344375      4.488166
  H     -10.566953     -0.798991      4.454564
  H     -11.797678      1.083759      5.599961
  H     -10.615044      2.484485      7.271158
  H      -8.265867      1.987857      7.865196
  N      -3.221807      2.183866      4.924482
  N      -4.110420      1.888069      4.051585
  H      -3.793600      1.870625      3.077338
  H      -5.231764      2.141908      4.257465
93
Coordinates from ORCA-job orca E -6255.465526546499
  N      -2.679457      4.153207      7.069212
  Mo     -2.023579      2.483753      6.204091
  N      -2.381490      0.921913      7.346185
  C      -1.519215      0.675565      8.505523
  C      -0.902539      1.980251      8.991339
  N      -0.442714      2.780292      7.826763
  C      -0.439959      4.237725      8.084218
  C      -1.869789      4.750706      8.128728
  C       0.851601      2.301840      7.282534
  C       0.945184      2.693836      5.812913
  N      -0.340532      2.432032      5.159767
  H      -1.854632      5.851704      8.029708
  H      -2.330791      4.541128      9.117332
  H       0.095557      4.709849      7.246738
  H       0.101524      4.475592      9.018848
  H       1.757035      2.103874      5.347514
  H       1.231112      3.761307      5.693001
  H       0.853757      1.203053      7.362235
  H       1.699351      2.694937      7.878180
  H      -2.100946      0.234825      9.336020
  H      -0.733326     -0.064823      8.250125
  H      -1.677057      2.564703      9.509153
  H      -0.068975      1.803743      9.698818
  C      -4.020002      4.768294      7.074257
  C      -5.078433      4.007377      6.348697
  C      -6.094336      4.572002      5.647725
  C      -7.072536      3.803733      4.893959
  N      -6.683666      2.586202      4.393265
  C      -7.527888      1.897220      3.596321
  N      -8.753805      2.255769      3.247034
  C      -9.219769      3.439356      3.781755
  C     -10.537629      3.834489      3.492231
  C     -11.051808      4.988213      4.016034
  C     -10.259518      5.784935      4.854450
  C      -8.957134      5.432246      5.155386
  C      -8.401581      4.262850      4.622243
  C      -0.235292      2.066871      3.732218
  C       0.183770      0.640249      3.623086
  C      -0.548791     -0.406391      3.176272
  C      -1.863750     -0.408785      2.535072
  N      -2.263079      0.659180      1.807618
  C      -3.460024      0.571982      1.164133
  N      -4.317124     -0.440837      1.151854
  C      -3.951379     -1.527792      1.916873
  C      -4.821332     -2.641934      1.983965
  C      -4.480753     -3.751854      2.757017
  C      -3.275303     -3.774556      3.502719
  C      -2.408960     -2.694440      3.456650
  C      -2.713593     -1.559251      2.650959
  C      -3.540209      0.022644      7.244328
  C      -4.651629      0.534977      8.110016
  C      -5.984751      0.559668      7.873989
  C      -6.715084     -0.042224      6.762223
  N      -6.100255     -0.983312      6.028025
  C      -6.824930     -1.600706      5.062946
  N      -8.103901     -1.441935      4.777405
  C      -8.751178     -0.473784      5.488996
  C     -10.101896     -0.224722      5.195552
  C     -10.760380      0.790107      5.833246
  C     -10.090316      1.599440      6.781126
  C      -8.778017      1.360692      7.109893
  C      -8.079097      0.308673      6.489757
  H      -3.955772      5.803711      6.682431
  H      -4.325462      4.868504      8.142771
  H      -5.059124      2.915986      6.471977
  H      -6.182227      5.677919      5.613398
  H      -7.127418      0.968988      3.181668
  H     -11.131294      3.192489      2.846850
  H     -12.075479      5.279258      3.787846
  H     -10.675651      6.682188      5.275033
  H      -8.364249      6.045520      5.826982
  H       0.507413      2.721145      3.243376
  H      -1.202810      2.229847      3.229465
  H       1.163313      0.413579      4.052894
  H      -0.118378     -1.391270      3.326935
  H      -3.752437      1.455322      0.574409
  H      -5.756258     -2.590466      1.415440
  H      -5.154633     -4.605956      2.803383
  H      -3.026337     -4.643828      4.124523
  H      -1.488803     -2.714836      4.054005
  H      -3.251294     -0.998846      7.543780
  H      -3.871081     -0.056906      6.206957
  H      -4.310218      1.027659      9.026670
  H      -6.596751      1.077838      8.612690
  H      -6.281470     -2.332593      4.457306
  H     -10.583667     -0.840287      4.428885
  H     -11.794363      0.993483      5.583915
  H     -10.609729      2.429229      7.246346
  H      -8.277684      2.007001      7.835447
  N      -3.215677      2.175300      4.937500
  N      -4.114859      1.895838      4.061976
  H      -3.777244      1.855800      3.102419
  H      -5.229103      2.152557      4.266402
93
Coordinates from ORCA-job orca E -6255.465741491291
  N      -2.689698      4.144610      7.088390
  Mo     -2.022902      2.473730      6.225200
  N      -2.381618      0.910180      7.354845
  C      -1.518122      0.649418      8.508122
  C      -0.901606      1.954204      9.002349
  N      -0.451054      2.765177      7.840946
  C      -0.450142      4.224200      8.107317
  C      -1.878719      4.736029      8.157222
  C       0.840619      2.290543      7.286812
  C       0.936800      2.695270      5.820810
  N      -0.345342      2.439692      5.167764
  H      -1.860279      5.839883      8.067467
  H      -2.339541      4.519700      9.144386
  H       0.084036      4.700839      7.272479
  H       0.092823      4.457677      9.041386
  H       1.742712      2.112559      5.346576
  H       1.223877      3.760187      5.715552
  H       0.840507      1.192968      7.355869
  H       1.685224      2.681660      7.885887
  H      -2.097798      0.201945      9.335862
  H      -0.739715     -0.090873      8.241591
  H      -1.672322      2.533689      9.527067
  H      -0.065845      1.778320      9.702285
  C      -4.033667      4.750497      7.082834
  C      -5.070687      3.983427      6.347570
  C      -6.076282      4.511756      5.608984
  C      -7.005334      3.707935      4.851941
  N      -6.575051      2.496171      4.379557
  C      -7.387780      1.775753      3.585918
  N      -8.614819      2.068886      3.225487
  C      -9.120301      3.243333      3.731990
  C     -10.442167      3.590512      3.428090
  C     -10.988079      4.780834      3.912154
  C     -10.225804      5.645309      4.726509
  C      -8.921984      5.320118      5.048016
  C      -8.335409      4.124608      4.552160
  C      -0.243080      2.091614      3.725030
  C       0.185090      0.651891      3.573369
  C      -0.553975     -0.377803      3.113764
  C      -1.873953     -0.347081      2.490106
  N      -2.253054      0.737123      1.766450
  C      -3.442844      0.680233      1.137224
  N      -4.321667     -0.310094      1.140987
  C      -3.991241     -1.406232      1.903464
  C      -4.910232     -2.482210      1.991662
  C      -4.627235     -3.593071      2.768055
  C      -3.418929     -3.657156      3.488912
  C      -2.497112     -2.619701      3.416470
  C      -2.754226     -1.476654      2.617342
  C      -3.543953      0.017206      7.255609
  C      -4.642445      0.523699      8.152391
  C      -5.979486      0.554722      7.933471
  C      -6.719758     -0.034686      6.822831
  N      -6.114685     -0.978761      6.085231
  C      -6.850734     -1.577172      5.121662
  N      -8.134113     -1.392401      4.838283
  C      -8.771468     -0.413664      5.551543
  C     -10.129008     -0.118412      5.258601
  C     -10.774316      0.906942      5.902793
  C     -10.085746      1.678353      6.858814
  C      -8.766932      1.401448      7.183336
  C      -8.083414      0.341505      6.555472
  H      -3.971317      5.784609      6.689840
  H      -4.347472      4.848206      8.145759
  H      -5.036648      2.899693      6.484863
  H      -6.200364      5.597231      5.556043
  H      -6.961468      0.868903      3.186396
  H     -11.014677      2.897704      2.801017
  H     -12.014205      5.040135      3.669543
  H     -10.664773      6.570093      5.116155
  H      -8.347824      5.984398      5.702478
  H       0.492915      2.767288      3.221229
  H      -1.218642      2.272388      3.244038
  H       1.183316      0.390675      3.977970
  H      -0.106732     -1.390957      3.225769
  H      -3.709481      1.576466      0.556609
  H      -5.846513     -2.398076      1.441859
  H      -5.348627     -4.415690      2.838537
  H      -3.214412     -4.528379      4.112987
  H      -1.577567     -2.679608      3.996253
  H      -3.246288     -1.013389      7.541911
  H      -3.891495     -0.045223      6.215299
  H      -4.288477      1.005230      9.073617
  H      -6.583893      1.071369      8.686678
  H      -6.314621     -2.317628      4.515561
  H     -10.625680     -0.707683      4.487051
  H     -11.812960      1.143867      5.653569
  H     -10.593912      2.505762      7.332668
  H      -8.247169      2.023738      7.910935
  N      -3.206892      2.191072      4.973763
  N      -4.088757      1.943802      4.104475
  H      -3.711763      1.885645      3.116200
  H      -5.183594      2.217811      4.292584
93
Coordinates from ORCA-job orca E -6255.465588375300
  N      -2.689757      4.141969      7.073504
  Mo     -2.015960      2.472484      6.219305
  N      -2.358519      0.919872      7.373938
  C      -1.493792      0.688652      8.531305
  C      -0.889923      2.003380      9.007940
  N      -0.442411      2.799351      7.839314
  C      -0.452912      4.260583      8.088536
  C      -1.887646      4.757798      8.132979
  C       0.854226      2.325775      7.296118
  C       0.947171      2.698944      5.828763
  N      -0.333640      2.424386      5.177939
  H      -1.882684      5.859754      8.029449
  H      -2.346974      4.549350      9.122807
  H       0.076211      4.732999      7.250543
  H       0.086656      4.509804      9.019615
  H       1.759354      2.112269      5.368716
  H       1.227869      3.761854      5.702416
  H       0.863215      1.233974      7.385555
  H       1.695454      2.730705      7.882917
  H      -2.068410      0.249535      9.365176
  H      -0.705358     -0.046944      8.277221
  H      -1.667510      2.582944      9.522344
  H      -0.055959      1.842646      9.712161
  C      -4.037599      4.729070      7.063912
  C      -5.067862      3.943430      6.326605
  C      -6.073026      4.471284      5.597568
  C      -7.013316      3.682001      4.831765
  N      -6.596880      2.482583      4.345359
  C      -7.432311      1.783993      3.550005
  N      -8.664076      2.102780      3.194136
  C      -9.153279      3.285219      3.709679
  C     -10.485958      3.678861      3.411901
  C     -11.014616      4.881851      3.918442
  C     -10.226956      5.706034      4.745607
  C      -8.915558      5.333192      5.059255
  C      -8.346386      4.128438      4.541103
  C      -0.225196      2.046996      3.769319
  C       0.165108      0.615144      3.637367
  C      -0.580178     -0.412239      3.167484
  C      -1.879980     -0.363567      2.523735
  N      -2.213519      0.725165      1.807453
  C      -3.401214      0.699018      1.159564
  N      -4.314028     -0.250783      1.139007
  C      -4.027734     -1.349272      1.891720
  C      -4.979741     -2.386773      1.951422
  C      -4.736331     -3.505254      2.708217
  C      -3.539136     -3.615101      3.442053
  C      -2.591214     -2.612655      3.403913
  C      -2.798840     -1.463615      2.620155
  C      -3.510342      0.010305      7.289923
  C      -4.618012      0.526600      8.165317
  C      -5.948238      0.542777      7.934399
  C      -6.666957     -0.078956      6.835822
  N      -6.042113     -1.030605      6.123397
  C      -6.757147     -1.657555      5.169311
  N      -8.035169     -1.500833      4.875064
  C      -8.692946     -0.516791      5.566205
  C     -10.048345     -0.244173      5.261229
  C     -10.713733      0.819495      5.876210
  C     -10.046463      1.635474      6.813656
  C      -8.731237      1.366897      7.153295
  C      -8.028424      0.278037      6.553553
  H      -3.987459      5.759084      6.666633
  H      -4.354813      4.830973      8.125323
  H      -5.034233      2.869119      6.459688
  H      -6.190776      5.546880      5.554343
  H      -7.027681      0.822577      3.167007
  H     -11.078666      3.017002      2.775038
  H     -12.045767      5.177446      3.680048
  H     -10.649542      6.642366      5.151066
  H      -8.320304      5.967975      5.721804
  H       0.520358      2.697908      3.306264
  H      -1.154192      2.207213      3.265820
  H       1.132769      0.362806      4.060563
  H      -0.165313     -1.416654      3.279039
  H      -3.627773      1.592360      0.576766
  H      -5.911296     -2.269835      1.392341
  H      -5.480872     -4.302172      2.753058
  H      -3.367742     -4.495265      4.050717
  H      -1.682863     -2.701749      3.995084
  H      -3.211242     -1.011507      7.599047
  H      -3.850865     -0.076284      6.250532
  H      -4.274492      1.027762      9.076037
  H      -6.564197      1.068643      8.665124
  H      -6.205813     -2.395964      4.583310
  H     -10.527923     -0.863123      4.504277
  H     -11.749295      1.047229      5.613948
  H     -10.567589      2.496959      7.261660
  H      -8.228633      2.020426      7.866415
  N      -3.230903      2.153849      4.957359
  N      -4.128433      1.892716      4.083292
  H      -3.785328      1.825489      3.138622
  H      -5.242854      2.167053      4.279006
93
Coordinates from ORCA-job orca E -6255.465341917166
  N      -2.701466      4.139827      7.081278
  Mo     -2.039702      2.477475      6.212899
  N      -2.378709      0.917556      7.351938
  C      -1.510181      0.671784      8.502373
  C      -0.895169      1.977019      8.984794
  N      -0.453716      2.781303      7.823298
  C      -0.461425      4.237501      8.082568
  C      -1.893527      4.738413      8.137572
  C       0.836893      2.315281      7.264764
  C       0.917814      2.709338      5.800633
  N      -0.363786      2.444837      5.158641
  H      -1.889290      5.838162      8.043404
  H      -2.346232      4.522105      9.124091
  H       0.063465      4.714573      7.245951
  H       0.081116      4.479499      9.012084
  H       1.725039      2.123827      5.327015
  H       1.195528      3.774114      5.685218
  H       0.848648      1.218793      7.336516
  H       1.680852      2.708932      7.851695
  H      -2.082104      0.229733      9.332530
  H      -0.727013     -0.065646      8.240272
  H      -1.666222      2.555574      9.510395
  H      -0.056714      1.802455      9.680881
  C      -4.039847      4.749215      7.101802
  C      -5.101512      3.993166      6.369304
  C      -6.112752      4.561656      5.663295
  C      -7.101485      3.820639      4.898048
  N      -6.725065      2.620288      4.390016
  C      -7.575194      1.942292      3.590402
  N      -8.801103      2.300884      3.242626
  C      -9.258811      3.485173      3.780511
  C     -10.581446      3.896412      3.494010
  C     -11.085967      5.061580      4.025625
  C     -10.280572      5.847482      4.865599
  C      -8.975315      5.472979      5.164517
  C      -8.429736      4.294819      4.624991
  C      -0.255942      2.093044      3.721016
  C       0.198258      0.650639      3.603573
  C      -0.522865     -0.417365      3.160615
  C      -1.843162     -0.436798      2.527755
  N      -2.216860      0.616334      1.783469
  C      -3.398098      0.513688      1.134182
  N      -4.256568     -0.494798      1.128390
  C      -3.917322     -1.566595      1.908762
  C      -4.781153     -2.675688      1.971077
  C      -4.456214     -3.776183      2.751788
  C      -3.277967     -3.790817      3.513467
  C      -2.420507     -2.714168      3.474394
  C      -2.701582     -1.588751      2.655943
  C      -3.532051      0.016154      7.261988
  C      -4.643990      0.523182      8.128493
  C      -5.972021      0.543828      7.891012
  C      -6.689725     -0.061312      6.778951
  N      -6.061969     -1.013798      6.055877
  C      -6.771201     -1.628462      5.088264
  N      -8.048028     -1.456052      4.791031
  C      -8.709764     -0.478712      5.492473
  C     -10.060818     -0.213266      5.184511
  C     -10.732116      0.825846      5.811929
  C     -10.074756      1.629057      6.762462
  C      -8.763857      1.367980      7.106018
  C      -8.052283      0.299933      6.494834
  H      -3.978666      5.785733      6.727086
  H      -4.338487      4.833879      8.169166
  H      -5.081480      2.905794      6.490427
  H      -6.190833      5.660914      5.634980
  H      -7.186388      0.983418      3.183757
  H     -11.185296      3.265160      2.846794
  H     -12.110927      5.366932      3.798157
  H     -10.685789      6.759542      5.290154
  H      -8.371797      6.078270      5.837204
  H       0.484391      2.775902      3.216976
  H      -1.238027      2.251776      3.227852
  H       1.187053      0.433920      4.024651
  H      -0.085877     -1.386013      3.306550
  H      -3.662499      1.379471      0.525756
  H      -5.693159     -2.630695      1.388274
  H      -5.119462     -4.630009      2.790529
  H      -3.040039     -4.654890      4.142860
  H      -1.519350     -2.733649      4.084204
  H      -3.236726     -1.000658      7.567091
  H      -3.865911     -0.071018      6.228938
  H      -4.305375      1.015070      9.044367
  H      -6.587197      1.059194      8.626361
  H      -6.218156     -2.367331      4.491925
  H     -10.533420     -0.823946      4.417899
  H     -11.764947      1.046415      5.549067
  H     -10.602269      2.477203      7.219844
  H      -8.274606      2.007653      7.833058
  N      -3.245893      2.157830      4.939801
  N      -4.137131      1.838565      4.064414
  H      -3.787294      1.746956      3.088194
  H      -5.241159      2.102487      4.261758
93
Coordinates from ORCA-job orca E -6255.465395835284
  N      -2.705563      4.123659      7.081544
  Mo     -2.024036      2.467022      6.210706
  N      -2.368860      0.895909      7.338490
  C      -1.504561      0.646827      8.495196
  C      -0.903017      1.958009      8.993437
  N      -0.455652      2.774486      7.835404
  C      -0.470579      4.231068      8.104354
  C      -1.904875      4.724793      8.152238
  C       0.843068      2.315333      7.287559
  C       0.939011      2.716716      5.819062
  N      -0.341944      2.446275      5.161654
  H      -1.900297      5.829539      8.063646
  H      -2.364951      4.501113      9.138431
  H       0.060420      4.716222      7.272485
  H       0.066445      4.469057      9.040604
  H       1.754084      2.138351      5.351617
  H       1.216696      3.786148      5.707258
  H       0.855079      1.216739      7.360040
  H       1.683783      2.715625      7.888880
  H      -2.082117      0.191951      9.321437
  H      -0.713999     -0.083128      8.231498
  H      -1.682357      2.528386      9.517181
  H      -0.067014      1.788728      9.696300
  C      -4.052848      4.717966      7.083651
  C      -5.094065      3.958946      6.339735
  C      -6.101694      4.511744      5.619804
  C      -7.060054      3.739627      4.857943
  N      -6.652594      2.542514      4.361764
  C      -7.478534      1.842222      3.564629
  N      -8.704401      2.161610      3.213781
  C      -9.189536      3.329670      3.741266
  C     -10.507369      3.698707      3.445556
  C     -11.035459      4.871743      3.950609
  C     -10.259097      5.701911      4.778465
  C      -8.958567      5.360982      5.090584
  C      -8.388428      4.178721      4.574838
  C      -0.232808      2.088082      3.727833
  C       0.180098      0.666341      3.597274
  C      -0.545955     -0.372936      3.135825
  C      -1.844947     -0.372707      2.495908
  N      -2.239747      0.705255      1.765096
  C      -3.433291      0.623392      1.124430
  N      -4.301750     -0.390386      1.127292
  C      -3.948926     -1.484219      1.900106
  C      -4.846531     -2.589130      1.990747
  C      -4.525165     -3.700518      2.776371
  C      -3.307367     -3.735079      3.505854
  C      -2.412805     -2.665038      3.435291
  C      -2.703516     -1.524670      2.623734
  C      -3.524607     -0.006591      7.237236
  C      -4.623082      0.497083      8.136496
  C      -5.961550      0.538275      7.919755
  C      -6.713033     -0.034698      6.806281
  N      -6.120793     -0.979482      6.059003
  C      -6.866845     -1.559122      5.092718
  N      -8.150698     -1.351895      4.813577
  C      -8.776366     -0.377146      5.536992
  C     -10.132032     -0.070101      5.249542
  C     -10.765900      0.950938      5.902509
  C     -10.067175      1.708679      6.860249
  C      -8.749871      1.416320      7.181889
  C      -8.076425      0.358803      6.545226
  H      -3.998870      5.755473      6.705775
  H      -4.363521      4.798603      8.147442
  H      -5.064067      2.873804      6.462717
  H      -6.204699      5.603236      5.586384
  H      -7.064878      0.951273      3.147480
  H     -11.089329      3.035229      2.806945
  H     -12.058553      5.150861      3.714118
  H     -10.685901      6.617787      5.182326
  H      -8.376402      6.000191      5.754245
  H       0.499868      2.742464      3.244153
  H      -1.193732      2.257009      3.230813
  H       1.146080      0.435383      4.026336
  H      -0.119322     -1.360782      3.273494
  H      -3.715503      1.514979      0.531228
  H      -5.791273     -2.527569      1.433163
  H      -5.223943     -4.546049      2.845216
  H      -3.072378     -4.605611      4.136184
  H      -1.485781     -2.698956      4.021404
  H      -3.224352     -1.039225      7.523344
  H      -3.871052     -0.071771      6.195033
  H      -4.265134      0.968960      9.061112
  H      -6.560369      1.052255      8.678823
  H      -6.341639     -2.299179      4.478883
  H     -10.636524     -0.648462      4.475534
  H     -11.803345      1.198499      5.657384
  H     -10.566638      2.537987      7.339086
  H      -8.225337      2.026420      7.913998
  N      -3.202629      2.161234      4.953044
  N      -4.067803      1.882669      4.075222
  H      -3.725399      1.792941      3.128126
  H      -5.166584      2.145535      4.234034
93
Coordinates from ORCA-job orca E -6255.463951851260
  N      -2.691803      4.147139      7.089515
  Mo     -2.024937      2.478233      6.231584
  N      -2.366004      0.917041      7.382306
  C      -1.497614      0.677215      8.536825
  C      -0.888070      1.988110      9.016826
  N      -0.443915      2.790487      7.846362
  C      -0.450159      4.251577      8.100309
  C      -1.882368      4.755594      8.148877
  C       0.850804      2.316123      7.297440
  C       0.939800      2.700725      5.829351
  N      -0.346846      2.433296      5.180856
  H      -1.873415      5.858768      8.048226
  H      -2.339803      4.544605      9.140072
  H       0.079889      4.725096      7.260342
  H       0.093571      4.494955      9.032411
  H       1.747738      2.113314      5.362121
  H       1.224905      3.766395      5.707412
  H       0.856113      1.220670      7.380429
  H       1.697419      2.715918      7.889355
  H      -2.071726      0.234985      9.372149
  H      -0.711750     -0.060142      8.277827
  H      -1.661504      2.567708      9.538932
  H      -0.048788      1.821546      9.717017
  C      -4.044549      4.737492      7.078941
  C      -5.066332      3.953489      6.335746
  C      -6.063614      4.472722      5.589420
  C      -6.981428      3.658605      4.824534
  N      -6.547737      2.437557      4.347093
  C      -7.368139      1.723620      3.550829
  N      -8.594690      2.038210      3.185944
  C      -9.095825      3.227251      3.693314
  C     -10.419674      3.597142      3.388308
  C     -10.962797      4.787703      3.887182
  C     -10.197096      5.629952      4.715257
  C      -8.893196      5.287606      5.034815
  C      -8.310116      4.090932      4.524814
  C      -0.246512      2.063111      3.755239
  C       0.160142      0.625256      3.617797
  C      -0.582845     -0.391064      3.145053
  C      -1.891481     -0.331766      2.501066
  N      -2.234039      0.755878      1.781571
  C      -3.413974      0.723411      1.128297
  N      -4.320024     -0.236088      1.110121
  C      -4.030156     -1.330478      1.871811
  C      -4.982212     -2.375843      1.940540
  C      -4.741446     -3.484748      2.711014
  C      -3.543646     -3.578980      3.448621
  C      -2.592029     -2.569533      3.397722
  C      -2.802977     -1.431003      2.602700
  C      -3.521940      0.011661      7.294169
  C      -4.627308      0.532669      8.165608
  C      -5.960649      0.563142      7.932306
  C      -6.695745     -0.045047      6.830436
  N      -6.095748     -0.997245      6.104524
  C      -6.835693     -1.618825      5.152017
  N      -8.114571     -1.457047      4.872150
  C      -8.745111     -0.471823      5.577597
  C     -10.098958     -0.197753      5.293227
  C     -10.736843      0.851370      5.924681
  C     -10.043543      1.666000      6.860465
  C      -8.728525      1.402153      7.180080
  C      -8.053926      0.319705      6.563611
  H      -3.993431      5.774615      6.684932
  H      -4.368176      4.832043      8.142986
  H      -5.032190      2.873625      6.477215
  H      -6.189831      5.557048      5.531290
  H      -6.950532      0.785983      3.164698
  H     -10.996757      2.918569      2.751538
  H     -11.989285      5.060932      3.644730
  H     -10.633642      6.549037      5.115885
  H      -8.314537      5.933452      5.699576
  H       0.496631      2.719289      3.275713
  H      -1.191841      2.231477      3.255135
  H       1.157935      0.347735      4.034344
  H      -0.127236     -1.433964      3.247461
  H      -3.648179      1.617282      0.544263
  H      -5.912881     -2.270106      1.378732
  H      -5.489488     -4.285778      2.765726
  H      -3.374707     -4.448541      4.067924
  H      -1.685320     -2.643925      3.991953
  H      -3.226355     -1.009414      7.603857
  H      -3.861676     -0.074894      6.254450
  H      -4.281327      1.025604      9.081593
  H      -6.570236      1.090014      8.670005
  H      -6.304769     -2.360135      4.554000
  H     -10.598729     -0.816525      4.536627
  H     -11.772101      1.075516      5.680243
  H     -10.544498      2.514486      7.321529
  H      -8.202213      2.055081      7.894041
  N      -3.220050      2.167936      4.974509
  N      -4.124291      1.894359      4.107476
  H      -3.760201      1.797373      3.136217
  H      -5.220659      2.182907      4.308109
93
Coordinates from ORCA-job orca E -6255.467650214418
  N      -2.719153      4.131382      7.090432
  Mo     -2.040202      2.475315      6.220584
  N      -2.361406      0.912065      7.362777
  C      -1.486468      0.676536      8.510482
  C      -0.885718      1.991593      8.991884
  N      -0.455754      2.800154      7.826418
  C      -0.475500      4.258498      8.085309
  C      -1.913080      4.744378      8.145562
  C       0.838624      2.344457      7.266578
  C       0.914462      2.726992      5.799184
  N      -0.365228      2.444613      5.163069
  H      -1.917255      5.844637      8.048822
  H      -2.361461      4.527258      9.136333
  H       0.042599      4.740313      7.246483
  H       0.068726      4.507023      9.013158
  H       1.725158      2.148403      5.328147
  H       1.183708      3.790169      5.675771
  H       0.860205      1.251813      7.346624
  H       1.679459      2.752209      7.848023
  H      -2.050714      0.226994      9.344215
  H      -0.696412     -0.051517      8.243003
  H      -1.662303      2.560694      9.519272
  H      -0.043478      1.830571      9.685490
  C      -4.066237      4.718930      7.103921
  C      -5.103491      3.954328      6.356553
  C      -6.107518      4.505637      5.637039
  C      -7.068468      3.751369      4.857761
  N      -6.670694      2.559862      4.349414
  C      -7.514894      1.884960      3.544000
  N      -8.744904      2.226931      3.192976
  C      -9.218360      3.402050      3.729196
  C     -10.547403      3.808626      3.439241
  C     -11.061842      4.991391      3.968856
  C     -10.261897      5.792404      4.809529
  C      -8.953165      5.410088      5.114651
  C      -8.398243      4.219223      4.576113
  C      -0.255054      2.067210      3.749233
  C       0.169853      0.624685      3.636761
  C      -0.559418     -0.430762      3.182949
  C      -1.865619     -0.425846      2.528369
  N      -2.220216      0.645349      1.788123
  C      -3.396682      0.579723      1.125370
  N      -4.277790     -0.397274      1.109469
  C      -3.970960     -1.478862      1.886268
  C      -4.878935     -2.546319      1.943714
  C      -4.601315     -3.654626      2.718168
  C      -3.419997     -3.719711      3.475101
  C      -2.517395     -2.685216      3.442571
  C      -2.754827     -1.549332      2.636736
  C      -3.508614      0.001059      7.283470
  C      -4.612181      0.504480      8.171102
  C      -5.942010      0.525209      7.941152
  C      -6.656376     -0.079553      6.830275
  N      -6.030161     -1.035875      6.118253
  C      -6.737018     -1.644366      5.149436
  N      -8.009519     -1.461006      4.838693
  C      -8.669063     -0.474893      5.528354
  C     -10.017278     -0.183611      5.205535
  C     -10.683857      0.866127      5.824783
  C     -10.025306      1.650995      6.783409
  C      -8.717478      1.369100      7.138381
  C      -8.012511      0.293548      6.534767
  H      -4.016937      5.756870      6.731409
  H      -4.376181      4.795962      8.167668
  H      -5.072847      2.872718      6.475108
  H      -6.207118      5.589774      5.610570
  H      -7.119263      0.917644      3.144330
  H     -11.148897      3.166063      2.791117
  H     -12.090488      5.295997      3.737538
  H     -10.673540      6.717995      5.231369
  H      -8.350517      6.026063      5.787960
  H       0.493954      2.738150      3.254642
  H      -1.217017      2.226765      3.252804
  H       1.141242      0.400615      4.075587
  H      -0.141213     -1.408641      3.334856
  H      -3.635178      1.454260      0.520064
  H      -5.794155     -2.463089      1.363378
  H      -5.304358     -4.477165      2.755591
  H      -3.219248     -4.591472      4.097012
  H      -1.616026     -2.744759      4.050213
  H      -3.201073     -1.018976      7.585485
  H      -3.856195     -0.084332      6.249444
  H      -4.265788      0.991254      9.088177
  H      -6.558293      1.040420      8.678156
  H      -6.184831     -2.396102      4.567268
  H     -10.489990     -0.781565      4.434460
  H     -11.713946      1.107096      5.550451
  H     -10.548281      2.501581      7.235725
  H      -8.223055      1.997653      7.868085
  N      -3.255171      2.155529      4.967151
  N      -4.127923      1.868654      4.083492
  H      -3.769630      1.758536      3.119076
  H      -5.213983      2.125754      4.246423
93
Coordinates from ORCA-job orca E -6255.466909144626
  N      -2.706915      4.126774      7.083437
  Mo     -2.028432      2.469078      6.214913
  N      -2.368456      0.900078      7.349759
  C      -1.506892      0.662081      8.508767
  C      -0.909060      1.971137      9.000181
  N      -0.460471      2.779527      7.842711
  C      -0.476481      4.234700      8.106255
  C      -1.911629      4.729454      8.148239
  C       0.839577      2.317009      7.300289
  C       0.935789      2.715830      5.834341
  N      -0.344670      2.447931      5.171271
  H      -1.911981      5.831573      8.055252
  H      -2.372235      4.508591      9.132045
  H       0.055778      4.715610      7.274175
  H       0.058063      4.474514      9.042541
  H       1.751954      2.131833      5.371330
  H       1.217090      3.786146      5.720313
  H       0.850146      1.217147      7.372706
  H       1.679672      2.713019      7.903117
  H      -2.083926      0.214015      9.334327
  H      -0.713117     -0.067929      8.254987
  H      -1.689467      2.544710      9.519426
  H      -0.074939      1.801874      9.705105
  C      -4.055727      4.720378      7.081668
  C      -5.096112      3.954681      6.331165
  C      -6.099478      4.513975      5.605264
  C      -7.070983      3.749724      4.838709
  N      -6.681166      2.558978      4.323364
  C      -7.521924      1.866560      3.524334
  N      -8.746621      2.194253      3.185069
  C      -9.213812      3.360419      3.731931
  C     -10.532937      3.743042      3.450214
  C     -11.046802      4.911320      3.977810
  C     -10.255555      5.721917      4.814496
  C      -8.954369      5.371552      5.111230
  C      -8.398673      4.196184      4.571920
  C      -0.240554      2.091119      3.727162
  C       0.183372      0.659406      3.599562
  C      -0.535885     -0.388197      3.133046
  C      -1.836093     -0.386940      2.489143
  N      -2.213435      0.683553      1.756098
  C      -3.392253      0.590549      1.105250
  N      -4.256091     -0.422825      1.097854
  C      -3.917104     -1.506619      1.875261
  C      -4.804841     -2.611129      1.955407
  C      -4.498241     -3.711458      2.747426
  C      -3.305915     -3.736678      3.495448
  C      -2.418947     -2.667477      3.433223
  C      -2.694442     -1.538141      2.612429
  C      -3.518789     -0.006508      7.256895
  C      -4.625044      0.499786      8.137629
  C      -5.956459      0.545522      7.909532
  C      -6.702409     -0.024147      6.793007
  N      -6.107686     -0.968337      6.037952
  C      -6.853800     -1.556849      5.075768
  N      -8.138082     -1.362161      4.808865
  C      -8.766241     -0.388958      5.543126
  C     -10.124183     -0.103143      5.275488
  C     -10.761118      0.932722      5.937032
  C     -10.062213      1.721346      6.881425
  C      -8.743710      1.441087      7.186204
  C      -8.067419      0.366736      6.542251
  H      -4.003154      5.761893      6.707975
  H      -4.373387      4.797365      8.147445
  H      -5.073531      2.868051      6.459779
  H      -6.188955      5.614516      5.570506
  H      -7.121927      0.968043      3.094724
  H     -11.125861      3.093985      2.805232
  H     -12.069374      5.197848      3.752318
  H     -10.670234      6.631708      5.236963
  H      -8.361299      5.995668      5.781165
  H       0.496830      2.748069      3.245137
  H      -1.196975      2.256817      3.220334
  H       1.163527      0.422095      4.024876
  H      -0.094801     -1.384203      3.258118
  H      -3.667443      1.475392      0.506305
  H      -5.730984     -2.558267      1.385286
  H      -5.191841     -4.556021      2.808371
  H      -3.083991     -4.599978      4.133019
  H      -1.510247     -2.687579      4.032554
  H      -3.216819     -1.027945      7.555820
  H      -3.858010     -0.085048      6.219639
  H      -4.276133      0.972208      9.062534
  H      -6.557293      1.059032      8.664736
  H      -6.327352     -2.285274      4.453215
  H     -10.630163     -0.701008      4.511120
  H     -11.799382      1.166417      5.705782
  H     -10.563034      2.568172      7.365549
  H      -8.219383      2.074348      7.908827
  N      -3.213027      2.132787      4.935815
  N      -4.111690      1.811037      4.063446
  H      -3.753731      1.682432      3.127253
  H      -5.231973      2.107334      4.252935
93
Coordinates from ORCA-job orca E -6255.465212407728
  N      -2.710076      4.119036      7.090588
  Mo     -2.030569      2.462728      6.229852
  N      -2.351477      0.900914      7.375973
  C      -1.476719      0.665819      8.525271
  C      -0.876047      1.984991      9.002682
  N      -0.448307      2.793402      7.830449
  C      -0.469585      4.253621      8.088149
  C      -1.905205      4.736595      8.148429
  C       0.847500      2.341641      7.272512
  C       0.921858      2.728379      5.804017
  N      -0.357772      2.440864      5.167162
  H      -1.909450      5.840776      8.050897
  H      -2.352867      4.519466      9.139465
  H       0.047784      4.737926      7.248735
  H       0.074982      4.503342      9.015785
  H       1.732317      2.155204      5.328776
  H       1.187312      3.795526      5.685264
  H       0.873400      1.246658      7.352255
  H       1.687349      2.756790      7.857114
  H      -2.042532      0.216635      9.361731
  H      -0.687602     -0.063744      8.259464
  H      -1.652550      2.554000      9.528818
  H      -0.031767      1.829947      9.696310
  C      -4.061347      4.702408      7.101558
  C      -5.099941      3.938664      6.358622
  C      -6.101418      4.485594      5.630921
  C      -7.048604      3.715720      4.864048
  N      -6.629966      2.495261      4.388337
  C      -7.450251      1.800073      3.587285
  N      -8.673129      2.154207      3.210830
  C      -9.164046      3.352369      3.713867
  C     -10.479900      3.755168      3.393394
  C     -11.015431      4.934514      3.887960
  C     -10.250572      5.739326      4.728987
  C      -8.952994      5.369685      5.063991
  C      -8.374383      4.180023      4.559499
  C      -0.249182      2.068136      3.744308
  C       0.165921      0.639629      3.618871
  C      -0.568120     -0.387047      3.149707
  C      -1.862539     -0.358786      2.499554
  N      -2.204003      0.722596      1.771784
  C      -3.389585      0.674331      1.113388
  N      -4.301186     -0.303604      1.099395
  C      -4.007680     -1.398694      1.872563
  C      -4.960175     -2.464834      1.951416
  C      -4.702602     -3.577090      2.741399
  C      -3.491966     -3.653125      3.484909
  C      -2.541830     -2.621378      3.425036
  C      -2.769104     -1.479091      2.610975
  C      -3.503128     -0.010755      7.288817
  C      -4.603361      0.509474      8.170893
  C      -5.939088      0.542155      7.941978
  C      -6.674569     -0.066005      6.839200
  N      -6.070659     -1.022072      6.127176
  C      -6.800493     -1.646056      5.171924
  N      -8.075714     -1.479157      4.875698
  C      -8.712025     -0.491186      5.562645
  C     -10.058317     -0.215494      5.251253
  C     -10.702120      0.831949      5.860325
  C     -10.022083      1.645598      6.797763
  C      -8.713316      1.379856      7.144113
  C      -8.030618      0.300742      6.550988
  H      -4.015911      5.738677      6.724893
  H      -4.366005      4.779091      8.166212
  H      -5.071057      2.854942      6.484511
  H      -6.207947      5.572332      5.591246
  H      -7.038179      0.858316      3.201302
  H     -11.054410      3.107533      2.747173
  H     -12.036343      5.237694      3.632129
  H     -10.683188      6.659996      5.124670
  H      -8.379972      5.989447      5.737121
  H       0.485531      2.722092      3.250741
  H      -1.214483      2.239413      3.250604
  H       1.146540      0.387517      4.049374
  H      -0.133350     -1.396272      3.276038
  H      -3.623349      1.562757      0.520202
  H      -5.899465     -2.371718      1.383338
  H      -5.447072     -4.391568      2.802780
  H      -3.306981     -4.523935      4.119022
  H      -1.626105     -2.685907      4.026928
  H      -3.202366     -1.033670      7.594301
  H      -3.848936     -0.097037      6.249617
  H      -4.250838      0.996402      9.088009
  H      -6.547690      1.067976      8.678466
  H      -6.268928     -2.390974      4.587213
  H     -10.546846     -0.835322      4.492919
  H     -11.732408      1.057005      5.596427
  H     -10.529212      2.496075      7.240108
  H      -8.201369      2.031722      7.858525
  N      -3.213806      2.140413      4.985714
  N      -4.067277      1.851856      4.114084
  H      -3.690833      1.708964      3.151274
  H      -5.172176      2.142400      4.261907
93
Coordinates from ORCA-job orca E -6255.464886742618
  N      -2.724331      4.125844      7.102454
  Mo     -2.042289      2.468089      6.235847
  N      -2.352119      0.900005      7.385333
  C      -1.470766      0.671598      8.531560
  C      -0.875618      1.992671      9.008910
  N      -0.454367      2.802271      7.836392
  C      -0.477018      4.262926      8.092809
  C      -1.915807      4.746128      8.156096
  C       0.840854      2.347753      7.274104
  C       0.912086      2.725727      5.805582
  N      -0.370880      2.437906      5.175876
  H      -1.921571      5.848105      8.055777
  H      -2.362058      4.529999      9.150905
  H       0.038346      4.745118      7.250132
  H       0.071122      4.513230      9.019468
  H       1.722492      2.147935      5.332700
  H       1.179397      3.789085      5.677312
  H       0.864444      1.256222      7.358171
  H       1.683470      2.760621      7.853320
  H      -2.030351      0.219194      9.371200
  H      -0.677356     -0.053643      8.262694
  H      -1.653092      2.558923      9.538823
  H      -0.028094      1.839253      9.700073
  C      -4.079773      4.701163      7.100636
  C      -5.091736      3.921990      6.342365
  C      -6.077732      4.455121      5.588590
  C      -6.991216      3.667888      4.794776
  N      -6.554759      2.465509      4.297718
  C      -7.377067      1.762470      3.489050
  N      -8.607350      2.068051      3.129559
  C      -9.111285      3.246596      3.650773
  C     -10.441001      3.606492      3.353225
  C     -10.983833      4.784534      3.873179
  C     -10.211665      5.628951      4.711690
  C      -8.903243      5.289329      5.025558
  C      -8.321237      4.102540      4.496086
  C      -0.266223      2.055497      3.768113
  C       0.145943      0.616450      3.648103
  C      -0.596425     -0.412914      3.179924
  C      -1.910251     -0.360377      2.520965
  N      -2.249297      0.731174      1.790733
  C      -3.429059      0.709609      1.124513
  N      -4.329562     -0.240907      1.100369
  C      -4.042741     -1.338089      1.867597
  C      -4.976882     -2.376495      1.917760
  C      -4.725954     -3.497264      2.681386
  C      -3.542696     -3.604168      3.433432
  C      -2.614087     -2.600251      3.407040
  C      -2.824441     -1.453897      2.614658
  C      -3.495306     -0.021448      7.314356
  C      -4.593692      0.487397      8.205424
  C      -5.926252      0.519518      7.979764
  C      -6.656128     -0.074435      6.870576
  N      -6.055323     -1.035349      6.147495
  C      -6.787569     -1.622748      5.181276
  N      -8.062915     -1.410522      4.880547
  C      -8.694220     -0.414501      5.581035
  C     -10.043700     -0.079004      5.270560
  C     -10.679165      0.965786      5.906476
  C      -9.989568      1.708917      6.871239
  C      -8.678648      1.394889      7.210071
  C      -8.007269      0.323730      6.588838
  H      -4.036051      5.741154      6.721486
  H      -4.405953      4.778926      8.161842
  H      -5.058569      2.842214      6.477445
  H      -6.199505      5.532492      5.545396
  H      -6.961411      0.798710      3.097967
  H     -11.022945      2.927016      2.707995
  H     -12.013872      5.050818      3.637037
  H     -10.646544      6.546152      5.126434
  H      -8.319023      5.934421      5.699630
  H       0.483090      2.723207      3.280142
  H      -1.217655      2.216575      3.271584
  H       1.116357      0.373254      4.087081
  H      -0.182052     -1.411635      3.315941
  H      -3.650234      1.598722      0.531191
  H      -5.892399     -2.262422      1.341317
  H      -5.450508     -4.296953      2.714343
  H      -3.365004     -4.484780      4.045376
  H      -1.713129     -2.689349      4.010699
  H      -3.184513     -1.037979      7.624705
  H      -3.846592     -0.115092      6.280521
  H      -4.241079      0.971889      9.122713
  H      -6.534734      1.043304      8.719920
  H      -6.254957     -2.388280      4.591437
  H     -10.539586     -0.648324      4.494777
  H     -11.710991      1.236477      5.643237
  H     -10.487785      2.546433      7.339456
  H      -8.154171      1.994545      7.941361
  N      -3.256918      2.149745      4.995638
  N      -4.146731      1.874914      4.125270
  H      -3.791265      1.734803      3.167766
  H      -5.252415      2.172685      4.291220
93
Coordinates from ORCA-job orca E -6255.467825700633
  N      -2.732782      4.121381      7.106507
  Mo     -2.040859      2.476400      6.225446
  N      -2.354754      0.900933      7.354396
  C      -1.481985      0.660943      8.503995
  C      -0.891159      1.972722      8.997623
  N      -0.462603      2.794284      7.841324
  C      -0.492370      4.249092      8.113799
  C      -1.934672      4.728091      8.169235
  C       0.838033      2.348795      7.284018
  C       0.917941      2.749628      5.816776
  N      -0.363343      2.467194      5.166665
  H      -1.945781      5.829299      8.081496
  H      -2.387491      4.497408      9.157355
  H       0.029178      4.740718      7.280966
  H       0.045996      4.490588      9.048175
  H       1.734971      2.175791      5.344845
  H       1.187583      3.821455      5.703892
  H       0.862277      1.250778      7.354197
  H       1.677077      2.753765      7.878383
  H      -2.047932      0.203521      9.331673
  H      -0.685955     -0.061545      8.236924
  H      -1.673143      2.534102      9.527795
  H      -0.049003      1.808880      9.693298
  C      -4.086001      4.696503      7.121415
  C      -5.114667      3.932529      6.356390
  C      -6.117025      4.482704      5.633004
  C      -7.080580      3.729014      4.848228
  N      -6.692908      2.555974      4.322953
  C      -7.537397      1.888868      3.509247
  N      -8.761226      2.229976      3.160940
  C      -9.226051      3.385335      3.713529
  C     -10.547190      3.801332      3.422083
  C     -11.055246      4.985374      3.957222
  C     -10.256580      5.768592      4.811422
  C      -8.954838      5.373966      5.120046
  C      -8.405887      4.190731      4.571787
  C      -0.262273      2.094065      3.731305
  C       0.161106      0.651072      3.618718
  C      -0.552917     -0.412263      3.156636
  C      -1.849964     -0.425227      2.495108
  N      -2.220554      0.636292      1.747959
  C      -3.390212      0.539855      1.080399
  N      -4.250576     -0.462467      1.069327
  C      -3.925606     -1.532920      1.858816
  C      -4.819853     -2.619344      1.934477
  C      -4.535330     -3.707832      2.734071
  C      -3.356333     -3.738167      3.494140
  C      -2.462618     -2.687053      3.438708
  C      -2.714823     -1.567793      2.612392
  C      -3.504190     -0.005835      7.268794
  C      -4.603432      0.499260      8.154191
  C      -5.931840      0.544318      7.922350
  C      -6.663496     -0.032578      6.803973
  N      -6.060517     -0.986629      6.064940
  C      -6.794438     -1.581888      5.100638
  N      -8.072974     -1.393119      4.821082
  C      -8.707983     -0.411944      5.540882
  C     -10.060635     -0.129893      5.260731
  C     -10.701914      0.920200      5.909895
  C     -10.012408      1.722370      6.853485
  C      -8.699735      1.443795      7.169325
  C      -8.021108      0.357198      6.537912
  H      -4.044701      5.741593      6.766641
  H      -4.401572      4.752675      8.186775
  H      -5.084204      2.851629      6.469889
  H      -6.214613      5.573211      5.612922
  H      -7.142137      0.980294      3.079363
  H     -11.147242      3.174840      2.762847
  H     -12.077781      5.304743      3.721283
  H     -10.663943      6.691511      5.238451
  H      -8.353096      5.979581      5.802219
  H       0.483282      2.754435      3.234751
  H      -1.220725      2.260257      3.229481
  H       1.135128      0.421718      4.058344
  H      -0.115621     -1.397664      3.300258
  H      -3.653004      1.413811      0.470667
  H      -5.735738     -2.562450      1.353390
  H      -5.235093     -4.540616      2.791486
  H      -3.151851     -4.593794      4.137233
  H      -1.565211     -2.715415      4.049471
  H      -3.200742     -1.027070      7.566384
  H      -3.852312     -0.082680      6.235008
  H      -4.253703      0.969322      9.079245
  H      -6.537915      1.057742      8.671177
  H      -6.261435     -2.328069      4.493645
  H     -10.558693     -0.737590      4.498949
  H     -11.735661      1.151173      5.669616
  H     -10.515442      2.579927      7.328323
  H      -8.179554      2.082119      7.890546
  N      -3.252563      2.140141      4.957277
  N      -4.135028      1.831372      4.065871
  H      -3.774601      1.686122      3.112582
  H      -5.217211      2.098373      4.220524
93
Coordinates from ORCA-job orca E -6255.466778915561
  N      -2.722739      4.119468      7.087756
  Mo     -2.038344      2.463376      6.224832
  N      -2.352739      0.897613      7.368742
  C      -1.478745      0.671011      8.518874
  C      -0.888102      1.990773      8.997725
  N      -0.460839      2.797263      7.830013
  C      -0.487098      4.254000      8.087602
  C      -1.923981      4.734835      8.143167
  C       0.837918      2.348877      7.277426
  C       0.914950      2.734716      5.810290
  N      -0.363371      2.446050      5.167199
  H      -1.933266      5.836534      8.045152
  H      -2.371696      4.516895      9.130572
  H       0.031378      4.737640      7.249749
  H       0.054029      4.503092      9.016538
  H       1.731048      2.159072      5.341736
  H       1.179871      3.802726      5.687870
  H       0.865729      1.253099      7.357174
  H       1.675412      2.762411      7.866316
  H      -2.042102      0.219621      9.352156
  H      -0.682387     -0.052313      8.257563
  H      -1.668955      2.557930      9.520995
  H      -0.045099      1.837799      9.693497
  C      -4.075744      4.703377      7.096413
  C      -5.114404      3.941886      6.343173
  C      -6.112222      4.510141      5.613607
  C      -7.077232      3.757698      4.834991
  N      -6.677071      2.536976      4.330054
  C      -7.506764      1.844506      3.526074
  N      -8.728969      2.194639      3.170192
  C      -9.206451      3.389342      3.702447
  C     -10.523336      3.770576      3.409469
  C     -11.049262      4.923883      3.938190
  C     -10.272352      5.734579      4.783772
  C      -8.973462      5.396309      5.089205
  C      -8.404529      4.223389      4.552923
  C      -0.253547      2.067049      3.746043
  C       0.162930      0.640463      3.635246
  C      -0.558761     -0.397768      3.165503
  C      -1.847076     -0.385438      2.504720
  N      -2.195637      0.691767      1.774498
  C      -3.365526      0.622014      1.105987
  N      -4.253408     -0.373503      1.082928
  C      -3.949266     -1.464053      1.859703
  C      -4.869020     -2.549294      1.926923
  C      -4.592788     -3.658192      2.717204
  C      -3.398726     -3.712587      3.474210
  C      -2.482066     -2.661076      3.426085
  C      -2.728349     -1.522509      2.609843
  C      -3.489485     -0.027225      7.281244
  C      -4.597365      0.468880      8.172868
  C      -5.932774      0.501948      7.951246
  C      -6.675126     -0.077541      6.838350
  N      -6.079772     -1.024105      6.097841
  C      -6.818305     -1.606235      5.130517
  N      -8.094902     -1.398804      4.842312
  C      -8.723440     -0.417604      5.557048
  C     -10.072027     -0.094672      5.254598
  C     -10.707570      0.950435      5.895015
  C     -10.017654      1.705516      6.855663
  C      -8.707263      1.396627      7.190925
  C      -8.032342      0.321860      6.565211
  H      -4.029870      5.748044      6.728185
  H      -4.388946      4.770615      8.163838
  H      -5.091262      2.849710      6.468554
  H      -6.200231      5.614899      5.581986
  H      -7.101455      0.901203      3.120266
  H     -11.106552      3.114025      2.761540
  H     -12.070537      5.196898      3.709077
  H     -10.698133      6.625971      5.208995
  H      -8.393566      6.014597      5.768162
  H       0.484205      2.715541      3.261066
  H      -1.210479      2.227832      3.239479
  H       1.141560      0.398206      4.074361
  H      -0.121211     -1.397536      3.299652
  H      -3.608797      1.507928      0.507500
  H      -5.794553     -2.473811      1.348199
  H      -5.309875     -4.487490      2.767657
  H      -3.198254     -4.581831      4.108593
  H      -1.573736     -2.706086      4.034652
  H      -3.173636     -1.048538      7.581010
  H      -3.831199     -0.111899      6.242369
  H      -4.246785      0.941115      9.096885
  H      -6.537809      1.012458      8.703584
  H      -6.293929     -2.336691      4.522832
  H     -10.570156     -0.669703      4.479167
  H     -11.738963      1.214603      5.636873
  H     -10.518580      2.551751      7.325357
  H      -8.186498      2.008750      7.920852
  N      -3.217207      2.116307      4.963258
  N      -4.087943      1.795742      4.088547
  H      -3.710243      1.632949      3.158038
  H      -5.209149      2.098536      4.246205
93
Coordinates from ORCA-job orca E -6255.468926667270
  N      -2.730909      4.112637      7.101820
  Mo     -2.045363      2.463243      6.231861
  N      -2.348123      0.891743      7.379563
  C      -1.466625      0.666901      8.526385
  C      -0.875404      1.990346      9.002517
  N      -0.457087      2.802909      7.828671
  C      -0.486535      4.262655      8.089426
  C      -1.926493      4.736648      8.156086
  C       0.840932      2.358571      7.267800
  C       0.907243      2.741196      5.798659
  N      -0.374209      2.443825      5.165709
  H      -1.939038      5.840703      8.058930
  H      -2.368910      4.516140      9.150467
  H       0.024886      4.751276      7.248065
  H       0.061068      4.513183      9.015924
  H       1.721353      2.170843      5.324265
  H       1.167096      3.808881      5.673155
  H       0.872779      1.264667      7.350633
  H       1.681367      2.778770      7.849090
  H      -2.025959      0.212957      9.366258
  H      -0.669821     -0.055491      8.259301
  H      -1.654916      2.553276      9.532473
  H      -0.026561      1.841172      9.693527
  C      -4.090056      4.678795      7.112337
  C      -5.111005      3.914552      6.350262
  C      -6.102854      4.466350      5.613842
  C      -7.036297      3.704912      4.820815
  N      -6.613247      2.522208      4.302590
  C      -7.442708      1.838660      3.492747
  N      -8.673403      2.160202      3.145841
  C      -9.162856      3.326366      3.684753
  C     -10.484698      3.711928      3.388366
  C     -11.013820      4.890249      3.909420
  C     -10.237093      5.705252      4.754779
  C      -8.936160      5.337397      5.071895
  C      -8.364375      4.155040      4.537075
  C      -0.261206      2.053661      3.753993
  C       0.156706      0.616019      3.644707
  C      -0.577859     -0.411466      3.176511
  C      -1.879971     -0.375748      2.510297
  N      -2.222458      0.707636      1.773706
  C      -3.402713      0.662636      1.101280
  N      -4.302661     -0.314319      1.078571
  C      -4.008762     -1.407672      1.857948
  C      -4.938050     -2.476327      1.919548
  C      -4.673869     -3.590820      2.706860
  C      -3.484318     -3.663602      3.468905
  C      -2.558780     -2.629961      3.427673
  C      -2.784593     -1.489916      2.612602
  C      -3.494734     -0.024002      7.308236
  C      -4.591459      0.492562      8.192451
  C      -5.923004      0.535998      7.956892
  C      -6.655347     -0.053434      6.842964
  N      -6.059278     -1.020636      6.125488
  C      -6.795034     -1.627322      5.162975
  N      -8.069945     -1.433773      4.865170
  C      -8.697283     -0.434666      5.560305
  C     -10.044231     -0.138259      5.257676
  C     -10.676837      0.904905      5.886858
  C      -9.985560      1.693692      6.836009
  C      -8.675785      1.413992      7.169339
  C      -8.006730      0.335458      6.557712
  H      -4.055306      5.720873      6.749041
  H      -4.405347      4.738061      8.174673
  H      -5.080821      2.832464      6.470023
  H      -6.217894      5.542779      5.591020
  H      -7.033813      0.902213      3.086166
  H     -11.068636      3.060487      2.736415
  H     -12.038236      5.187109      3.669350
  H     -10.663496      6.636737      5.166997
  H      -8.351275      5.968375      5.747093
  H       0.484480      2.711701      3.259683
  H      -1.219538      2.215793      3.253066
  H       1.123675      0.375914      4.095306
  H      -0.157276     -1.409857      3.323483
  H      -3.632228      1.548226      0.500358
  H      -5.858647     -2.387684      1.335524
  H      -5.394599     -4.410381      2.750272
  H      -3.295260     -4.536596      4.099795
  H      -1.653387     -2.691009      4.039122
  H      -3.186864     -1.038114      7.617477
  H      -3.848036     -0.117110      6.276822
  H      -4.238658      0.972693      9.112812
  H      -6.531635      1.060407      8.694314
  H      -6.268810     -2.394544      4.577787
  H     -10.541505     -0.740816      4.492087
  H     -11.707654      1.144418      5.630853
  H     -10.483182      2.536121      7.297226
  H      -8.149576      2.048427      7.889693
  N      -3.238383      2.135969      4.993115
  N      -4.105701      1.864294      4.117445
  H      -3.724219      1.707892      3.172866
  H      -5.220588      2.171395      4.272053
93
Coordinates from ORCA-job orca E -6255.467776501441
  N      -2.745019      4.115818      7.121090
  Mo     -2.041434      2.471385      6.246285
  N      -2.334283      0.896251      7.377458
  C      -1.455408      0.666279      8.526346
  C      -0.875814      1.986739      9.016239
  N      -0.460441      2.808411      7.854881
  C      -0.499997      4.265188      8.120003
  C      -1.945371      4.734237      8.177271
  C       0.840033      2.368950      7.291403
  C       0.911069      2.765094      5.823097
  N      -0.371808      2.474312      5.182246
  H      -1.963673      5.833310      8.082051
  H      -2.394175      4.506508      9.166832
  H       0.015413      4.755950      7.282886
  H       0.039409      4.515772      9.051204
  H       1.727047      2.196559      5.345954
  H       1.174320      3.836367      5.708207
  H       0.871207      1.273442      7.365676
  H       1.679341      2.781051      7.878412
  H      -2.014087      0.203887      9.357656
  H      -0.654259     -0.049196      8.255948
  H      -1.660893      2.541349      9.547897
  H      -0.029237      1.834524      9.708399
  C      -4.104536      4.683088      7.129829
  C      -5.113683      3.905477      6.355381
  C      -6.102364      4.438059      5.604975
  C      -7.033717      3.660399      4.810147
  N      -6.621334      2.461791      4.303775
  C      -7.447120      1.778133      3.484464
  N      -8.668705      2.118509      3.113489
  C      -9.156544      3.291505      3.646736
  C     -10.479895      3.699705      3.336574
  C     -11.010330      4.881833      3.863732
  C     -10.233230      5.670343      4.726328
  C      -8.929764      5.291225      5.049861
  C      -8.358892      4.111268      4.510013
  C      -0.284091      2.092659      3.744266
  C       0.123846      0.647804      3.629470
  C      -0.598878     -0.403769      3.160647
  C      -1.895536     -0.387271      2.490973
  N      -2.238461      0.690172      1.750514
  C      -3.407720      0.631453      1.073837
  N      -4.293088     -0.341470      1.052070
  C      -4.000915     -1.424901      1.833789
  C      -4.925713     -2.479284      1.891715
  C      -4.675151     -3.582921      2.674728
  C      -3.500028     -3.658955      3.436643
  C      -2.579914     -2.638940      3.401721
  C      -2.793056     -1.505279      2.591568
  C      -3.474771     -0.027785      7.299827
  C      -4.570655      0.469065      8.204235
  C      -5.902640      0.517470      7.984003
  C      -6.639441     -0.051495      6.868269
  N      -6.044083     -1.004593      6.135382
  C      -6.780857     -1.584595      5.172241
  N      -8.054966     -1.379771      4.885277
  C      -8.680552     -0.392791      5.594689
  C     -10.027823     -0.076235      5.299658
  C     -10.658385      0.988490      5.934359
  C      -9.964281      1.766270      6.881265
  C      -8.656457      1.451440      7.212312
  C      -7.989464      0.356339      6.593437
  H      -4.065843      5.732457      6.775035
  H      -4.430971      4.735864      8.195231
  H      -5.075375      2.824371      6.482429
  H      -6.209852      5.533220      5.564483
  H      -7.040260      0.859879      3.066884
  H     -11.065208      3.063518      2.673240
  H     -12.035044      5.187487      3.615487
  H     -10.657448      6.581302      5.150405
  H      -8.343585      5.897608      5.739929
  H       0.461007      2.742846      3.242169
  H      -1.236466      2.268434      3.246902
  H       1.090363      0.405955      4.074017
  H      -0.172522     -1.397659      3.301014
  H      -3.637582      1.513559      0.467831
  H      -5.837780     -2.387113      1.308223
  H      -5.396465     -4.393488      2.717425
  H      -3.322681     -4.527134      4.065847
  H      -1.689554     -2.705953      4.014892
  H      -3.155819     -1.049741      7.601069
  H      -3.830661     -0.111285      6.264479
  H      -4.214833      0.929903      9.132113
  H      -6.505038      1.027738      8.741409
  H      -6.253908     -2.329659      4.570939
  H     -10.528582     -0.663438      4.534535
  H     -11.687227      1.251307      5.679262
  H     -10.458143      2.638851      7.342801
  H      -8.130835      2.073781      7.931190
  N      -3.255008      2.131894      4.987037
  N      -4.132619      1.800519      4.105185
  H      -3.789576      1.620158      3.148135
  H      -5.195209      2.060023      4.242681
93
Coordinates from ORCA-job orca E -6255.469705160893
  N      -2.741423      4.110126      7.108071
  Mo     -2.047255      2.469982      6.225573
  N      -2.345425      0.892934      7.363759
  C      -1.465255      0.668248      8.508867
  C      -0.882805      1.988274      8.993497
  N      -0.465144      2.806492      7.830486
  C      -0.500844      4.261958      8.099568
  C      -1.944259      4.730853      8.164979
  C       0.836250      2.368607      7.271357
  C       0.904984      2.755079      5.801736
  N      -0.372994      2.452370      5.163189
  H      -1.963670      5.835094      8.073554
  H      -2.387057      4.502706      9.158475
  H       0.010963      4.756297      7.262799
  H       0.042671      4.508890      9.029296
  H       1.726139      2.186242      5.332352
  H       1.161195      3.825984      5.677533
  H       0.871645      1.271912      7.349031
  H       1.673730      2.786633      7.858255
  H      -2.021567      0.209843      9.342157
  H      -0.664199     -0.047782      8.241854
  H      -1.666762      2.545662      9.524002
  H      -0.036580      1.835582      9.685640
  C      -4.097884      4.674085      7.123665
  C      -5.122658      3.913036      6.353691
  C      -6.116223      4.472929      5.624843
  C      -7.068364      3.725182      4.825680
  N      -6.660501      2.542808      4.297209
  C      -7.493814      1.859971      3.482425
  N      -8.720015      2.197650      3.133571
  C      -9.200012      3.363857      3.683378
  C     -10.522393      3.750716      3.393458
  C     -11.047310      4.916858      3.933629
  C     -10.265042      5.722271      4.789020
  C      -8.962997      5.362386      5.095992
  C      -8.396370      4.184142      4.545877
  C      -0.268695      2.063028      3.750278
  C       0.149106      0.627676      3.657038
  C      -0.566961     -0.428376      3.186081
  C      -1.848337     -0.419919      2.507510
  N      -2.192084      0.654228      1.767654
  C      -3.348290      0.584774      1.081601
  N      -4.225190     -0.400554      1.048292
  C      -3.931121     -1.482125      1.834132
  C      -4.851135     -2.549800      1.896318
  C      -4.596540     -3.646233      2.695951
  C      -3.418152     -3.706271      3.465863
  C      -2.500139     -2.672718      3.424308
  C      -2.728151     -1.545314      2.601878
  C      -3.483155     -0.029649      7.287569
  C      -4.581570      0.476461      8.181110
  C      -5.912851      0.529729      7.953028
  C      -6.653239     -0.038587      6.833761
  N      -6.060697     -0.998521      6.093754
  C      -6.799907     -1.583541      5.126143
  N      -8.076608     -1.371216      4.840651
  C      -8.702533     -0.381744      5.558962
  C     -10.051918     -0.072160      5.268844
  C     -10.685408      0.972493      5.920982
  C      -9.991340      1.742921      6.877651
  C      -8.680447      1.446572      7.199234
  C      -8.008807      0.367542      6.564291
  H      -4.066334      5.719201      6.775103
  H      -4.413553      4.720482      8.186926
  H      -5.099910      2.832929      6.468712
  H      -6.212295      5.565346      5.604837
  H      -7.090745      0.933141      3.059856
  H     -11.110151      3.103640      2.735537
  H     -12.071453      5.203566      3.702983
  H     -10.687522      6.625385      5.221693
  H      -8.376077      5.976097      5.782193
  H       0.480936      2.712669      3.253673
  H      -1.232240      2.223961      3.240766
  H       1.125715      0.397224      4.108702
  H      -0.138481     -1.422910      3.330199
  H      -3.588420      1.467955      0.476371
  H      -5.767186     -2.470671      1.307718
  H      -5.319358     -4.462904      2.744064
  H      -3.236171     -4.567594      4.107192
  H      -1.604485     -2.717269      4.044430
  H      -3.166692     -1.051663      7.588421
  H      -3.836614     -0.114623      6.251099
  H      -4.225867      0.939652      9.108565
  H      -6.515948      1.044302      8.704364
  H      -6.275090     -2.335246      4.520825
  H     -10.553337     -0.660130      4.498024
  H     -11.717183      1.220888      5.675625
  H     -10.489912      2.586750      7.357544
  H      -8.156168      2.064592      7.927326
  N      -3.260116      2.118287      4.968341
  N      -4.141507      1.804448      4.089503
  H      -3.761793      1.613724      3.154282
  H      -5.290609      2.142030      4.235698
93
Coordinates from ORCA-job orca E -6255.467325006463
  N      -2.733641      4.108521      7.109105
  Mo     -2.045983      2.453910      6.248209
  N      -2.341456      0.882818      7.390531
  C      -1.462484      0.658039      8.538693
  C      -0.873340      1.980446      9.013460
  N      -0.459587      2.791553      7.839553
  C      -0.491791      4.249884      8.098970
  C      -1.930946      4.724985      8.162125
  C       0.837012      2.349660      7.275871
  C       0.904508      2.743734      5.810447
  N      -0.379353      2.459314      5.171115
  H      -1.944219      5.825083      8.064829
  H      -2.373879      4.504635      9.150395
  H       0.020584      4.736763      7.257935
  H       0.053796      4.500358      9.025495
  H       1.716034      2.170948      5.332357
  H       1.169959      3.812270      5.693116
  H       0.867867      1.254384      7.351202
  H       1.677077      2.764416      7.861510
  H      -2.022894      0.204966      9.376435
  H      -0.665632     -0.064808      8.274022
  H      -1.652791      2.543341      9.543034
  H      -0.022877      1.833455      9.702877
  C      -4.095649      4.682472      7.116086
  C      -5.116412      3.910789      6.353488
  C      -6.104310      4.463855      5.600832
  C      -7.033108      3.693299      4.807609
  N      -6.602889      2.501758      4.296477
  C      -7.413165      1.804317      3.480235
  N      -8.638262      2.117923      3.119296
  C      -9.140351      3.286699      3.651428
  C     -10.456235      3.660326      3.338689
  C     -11.001880      4.822436      3.853707
  C     -10.246839      5.634492      4.711798
  C      -8.949649      5.285353      5.043623
  C      -8.360575      4.124119      4.512812
  C      -0.271000      2.078764      3.745126
  C       0.143421      0.641067      3.619972
  C      -0.586130     -0.378942      3.144975
  C      -1.891423     -0.342914      2.484013
  N      -2.230506      0.739534      1.747735
  C      -3.421267      0.690334      1.081905
  N      -4.323731     -0.299893      1.060983
  C      -4.024085     -1.398211      1.838067
  C      -4.943262     -2.485978      1.894080
  C      -4.670495     -3.604308      2.683833
  C      -3.486633     -3.661475      3.454615
  C      -2.568980     -2.609738      3.415083
  C      -2.799786     -1.467393      2.593990
  C      -3.482765     -0.036952      7.319159
  C      -4.578025      0.469996      8.206904
  C      -5.909920      0.519193      7.980843
  C      -6.655124     -0.050613      6.864807
  N      -6.074197     -1.004447      6.128237
  C      -6.824228     -1.582827      5.162228
  N      -8.099281     -1.373862      4.876773
  C      -8.711031     -0.387149      5.590168
  C     -10.057152     -0.063276      5.296667
  C     -10.672658      0.991237      5.934700
  C      -9.965069      1.756622      6.886569
  C      -8.656140      1.445272      7.213618
  C      -8.003999      0.358282      6.591372
  H      -4.056104      5.732282      6.748487
  H      -4.415547      4.742845      8.185574
  H      -5.085014      2.817225      6.482688
  H      -6.218542      5.550674      5.570532
  H      -6.993196      0.855448      3.085756
  H     -11.023004      3.008081      2.678684
  H     -12.022681      5.109259      3.600612
  H     -10.687009      6.553470      5.121102
  H      -8.383234      5.917396      5.728110
  H       0.464903      2.737181      3.255583
  H      -1.216999      2.245151      3.251222
  H       1.098909      0.395516      4.070333
  H      -0.162761     -1.374536      3.287848
  H      -3.653894      1.578926      0.483053
  H      -5.856496     -2.408176      1.303734
  H      -5.380319     -4.437565      2.722780
  H      -3.290549     -4.536462      4.089266
  H      -1.666422     -2.662057      4.031667
  H      -3.168419     -1.040898      7.626227
  H      -3.834140     -0.133815      6.296019
  H      -4.223085      0.939725      9.130031
  H      -6.510251      1.033338      8.731593
  H      -6.311242     -2.326805      4.557932
  H     -10.567982     -0.644202      4.526545
  H     -11.702725      1.258745      5.682676
  H     -10.449658      2.611991      7.352987
  H      -8.116509      2.068427      7.933659
  N      -3.222027      2.120505      5.003804
  N      -4.098217      1.831587      4.145428
  H      -3.701200      1.646426      3.222729
  H      -5.233742      2.151314      4.301476
93
Coordinates from ORCA-job orca E -6255.470868194626
  N      -2.747749      4.101721      7.121181
  Mo     -2.046572      2.461268      6.243632
  N      -2.332248      0.883124      7.382217
  C      -1.448453      0.662516      8.527927
  C      -0.869385      1.988862      9.009072
  N      -0.460998      2.808504      7.840109
  C      -0.502805      4.265978      8.105688
  C      -1.947571      4.728284      8.174466
  C       0.839112      2.376684      7.273903
  C       0.901055      2.763234      5.804118
  N      -0.378130      2.457733      5.170920
  H      -1.968937      5.830917      8.078956
  H      -2.387024      4.502774      9.168762
  H       0.004304      4.760653      7.265667
  H       0.042670      4.518830      9.032956
  H       1.719638      2.199772      5.328210
  H       1.154218      3.833551      5.681885
  H       0.879840      1.282653      7.352682
  H       1.676881      2.800262      7.855380
  H      -2.002773      0.201697      9.365469
  H      -0.645605     -0.051649      8.258606
  H      -1.654029      2.542314      9.541708
  H      -0.018879      1.844530      9.698342
  C      -4.108945      4.662172      7.133374
  C      -5.121895      3.894744      6.360566
  C      -6.107904      4.445106      5.612800
  C      -7.033442      3.682432      4.807274
  N      -6.603007      2.490676      4.289581
  C      -7.417732      1.794433      3.470663
  N      -8.644239      2.120037      3.108010
  C      -9.146162      3.291048      3.644650
  C     -10.468267      3.674205      3.335154
  C     -11.012598      4.841755      3.861462
  C     -10.251181      5.648157      4.724687
  C      -8.949499      5.292049      5.051369
  C      -8.362570      4.122328      4.511243
  C      -0.277971      2.066447      3.750778
  C       0.131631      0.627632      3.646451
  C      -0.596487     -0.407854      3.174049
  C      -1.892415     -0.376960      2.497174
  N      -2.218602      0.702469      1.756170
  C      -3.387285      0.655638      1.070915
  N      -4.286586     -0.317211      1.039254
  C      -4.009052     -1.406753      1.823887
  C      -4.941896     -2.468216      1.877020
  C      -4.694513     -3.578049      2.669561
  C      -3.517094     -3.654597      3.444359
  C      -2.588903     -2.627591      3.412509
  C      -2.799623     -1.490266      2.592637
  C      -3.471376     -0.042344      7.313139
  C      -4.562936      0.467125      8.214063
  C      -5.894188      0.529584      7.987660
  C      -6.635416     -0.034663      6.868739
  N      -6.048481     -0.999363      6.139100
  C      -6.788861     -1.580959      5.171873
  N      -8.061502     -1.365867      4.878775
  C      -8.680338     -0.369249      5.585682
  C     -10.024661     -0.050445      5.286788
  C     -10.649150      0.999060      5.926139
  C      -9.951704      1.766725      6.881145
  C      -8.644827      1.461569      7.211666
  C      -7.983621      0.377603      6.589521
  H      -4.079251      5.709890      6.781657
  H      -4.429350      4.707705      8.197074
  H      -5.091554      2.811739      6.482098
  H      -6.220309      5.530377      5.586444
  H      -6.998436      0.877141      3.056169
  H     -11.041191      3.023435      2.672371
  H     -12.037133      5.128157      3.613908
  H     -10.689007      6.555477      5.146685
  H      -8.377182      5.913114      5.741705
  H       0.466827      2.710900      3.250521
  H      -1.234410      2.237326      3.249347
  H       1.101116      0.383510      4.101087
  H      -0.172383     -1.406921      3.320518
  H      -3.603301      1.538309      0.464750
  H      -5.852819     -2.376655      1.282843
  H      -5.419120     -4.392195      2.706857
  H      -3.341326     -4.525290      4.080112
  H      -1.695151     -2.690839      4.035764
  H      -3.152785     -1.061842      7.618021
  H      -3.831951     -0.132445      6.279164
  H      -4.202746      0.927161      9.141607
  H      -6.494352      1.047832      8.738464
  H      -6.269198     -2.343575      4.577280
  H     -10.527495     -0.634982      4.516450
  H     -11.677366      1.257803      5.672193
  H     -10.443154      2.618412      7.349137
  H      -8.114595      2.079997      7.935446
  N      -3.255662      2.115284      5.002802
  N      -4.130604      1.801912      4.134409
  H      -3.766926      1.609654      3.192070
  H      -5.286430      2.132621      4.273225
93
Coordinates from ORCA-job orca E -6255.469401075498
  N      -2.738200      4.120322      7.122960
  Mo     -2.059885      2.469021      6.248648
  N      -2.346714      0.897043      7.392099
  C      -1.463088      0.676284      8.533648
  C      -0.873256      1.994254      9.005314
  N      -0.463421      2.802906      7.835625
  C      -0.491470      4.258688      8.098147
  C      -1.933052      4.736281      8.170946
  C       0.829702      2.351774      7.268684
  C       0.891466      2.739435      5.801131
  N      -0.397332      2.456158      5.167907
  H      -1.950499      5.837756      8.077569
  H      -2.369675      4.512598      9.164852
  H       0.015519      4.746783      7.255522
  H       0.059824      4.506087      9.022157
  H       1.704605      2.158791      5.328212
  H       1.161698      3.808763      5.676758
  H       0.853607      1.253828      7.344887
  H       1.676540      2.758212      7.850230
  H      -2.016383      0.227395      9.371740
  H      -0.666328     -0.045665      8.268899
  H      -1.650531      2.558029      9.538412
  H      -0.021779      1.841461      9.690818
  C      -4.095683      4.690449      7.139287
  C      -5.115866      3.918548      6.370349
  C      -6.100843      4.473336      5.624633
  C      -7.033127      3.713126      4.816465
  N      -6.604142      2.536113      4.291121
  C      -7.416772      1.835348      3.469950
  N      -8.642238      2.149600      3.109665
  C      -9.145528      3.310437      3.648676
  C     -10.468116      3.678555      3.339458
  C     -11.017339      4.846319      3.867404
  C     -10.258585      5.659895      4.733281
  C      -8.955259      5.311942      5.061873
  C      -8.364324      4.142226      4.520048
  C      -0.308909      2.074955      3.752991
  C       0.106061      0.633132      3.646799
  C      -0.598849     -0.429298      3.161949
  C      -1.871232     -0.411459      2.480529
  N      -2.204334      0.668107      1.740934
  C      -3.369954      0.621081      1.061384
  N      -4.253974     -0.352504      1.027556
  C      -3.965706     -1.441315      1.806312
  C      -4.898946     -2.492728      1.865499
  C      -4.661163     -3.591134      2.662567
  C      -3.487022     -3.667709      3.433550
  C      -2.558444     -2.649981      3.396912
  C      -2.765726     -1.522603      2.574766
  C      -3.478459     -0.029667      7.326548
  C      -4.574289      0.471249      8.220542
  C      -5.904447      0.515634      7.993279
  C      -6.636725     -0.057969      6.873129
  N      -6.041398     -1.007326      6.135648
  C      -6.774065     -1.586356      5.162209
  N      -8.045302     -1.378147      4.869005
  C      -8.673552     -0.398691      5.585309
  C     -10.018498     -0.078936      5.284103
  C     -10.651539      0.985478      5.925376
  C      -9.961721      1.759936      6.884038
  C      -8.655734      1.445330      7.218642
  C      -7.985684      0.349935      6.593783
  H      -4.062700      5.738289      6.783634
  H      -4.414690      4.742565      8.206638
  H      -5.096802      2.833288      6.496000
  H      -6.199287      5.576358      5.590099
  H      -6.997517      0.899913      3.061941
  H     -11.037464      3.025653      2.673756
  H     -12.041953      5.124458      3.618780
  H     -10.698537      6.563964      5.156862
  H      -8.385583      5.933458      5.755950
  H       0.436997      2.732268      3.246365
  H      -1.279199      2.241357      3.257883
  H       1.058799      0.410732      4.105109
  H      -0.180230     -1.424500      3.300180
  H      -3.611861      1.515233      0.465036
  H      -5.816259     -2.398025      1.279389
  H      -5.396166     -4.395472      2.710200
  H      -3.322055     -4.529547      4.074733
  H      -1.670636     -2.705759      4.020750
  H      -3.155963     -1.044561      7.626738
  H      -3.835691     -0.118733      6.296899
  H      -4.218746      0.936539      9.145521
  H      -6.511351      1.025363      8.741632
  H      -6.247840     -2.317581      4.555149
  H     -10.516253     -0.663853      4.510329
  H     -11.679452      1.250338      5.668444
  H     -10.459353      2.626381      7.353432
  H      -8.132725      2.069431      7.945135
  N      -3.276608      2.123056      4.993203
  N      -4.177998      1.831980      4.141003
  H      -3.756385      1.600751      3.226742
  H      -5.374382      2.195376      4.283656
93
Coordinates from ORCA-job orca E -6255.472482423240
  N      -2.743691      4.103208      7.128890
  Mo     -2.048188      2.460717      6.249330
  N      -2.333624      0.882629      7.387390
  C      -1.452685      0.665151      8.533822
  C      -0.871304      1.987999      9.011546
  N      -0.461624      2.802242      7.843669
  C      -0.498409      4.257913      8.109359
  C      -1.942902      4.725755      8.180070
  C       0.836209      2.362993      7.278915
  C       0.899990      2.752123      5.808492
  N      -0.380679      2.452433      5.171010
  H      -1.962833      5.828207      8.085424
  H      -2.379992      4.502023      9.175005
  H       0.008309      4.750997      7.268422
  H       0.049280      4.508494      9.036044
  H       1.719976      2.184583      5.336460
  H       1.159521      3.823254      5.687576
  H       0.868821      1.265895      7.354594
  H       1.678346      2.777993      7.863723
  H      -2.008176      0.210767      9.370906
  H      -0.650562     -0.051749      8.270653
  H      -1.654882      2.544690      9.542792
  H      -0.021570      1.840793      9.700919
  C      -4.102155      4.668645      7.140289
  C      -5.114320      3.898524      6.366511
  C      -6.096231      4.448043      5.612710
  C      -7.012005      3.680077      4.800868
  N      -6.562799      2.499515      4.278704
  C      -7.356291      1.780272      3.455758
  N      -8.582935      2.078231      3.089206
  C      -9.107027      3.238742      3.623255
  C     -10.430637      3.595515      3.302413
  C     -11.000266      4.758382      3.822949
  C     -10.262236      5.574621      4.695836
  C      -8.958239      5.239770      5.036105
  C      -8.346010      4.083192      4.498352
  C      -0.288169      2.072966      3.747224
  C       0.122357      0.628668      3.634242
  C      -0.595238     -0.415409      3.149910
  C      -1.886185     -0.377324      2.472439
  N      -2.203640      0.706264      1.735022
  C      -3.373630      0.673424      1.055933
  N      -4.272823     -0.293163      1.021087
  C      -4.002140     -1.386848      1.800761
  C      -4.944867     -2.435083      1.856755
  C      -4.718057     -3.539258      2.654785
  C      -3.548372     -3.625620      3.430780
  C      -2.607913     -2.612850      3.395359
  C      -2.802109     -1.480037      2.570303
  C      -3.467486     -0.044233      7.324374
  C      -4.557630      0.469336      8.221298
  C      -5.889023      0.535637      7.999837
  C      -6.637414     -0.023729      6.882114
  N      -6.056404     -0.980067      6.138377
  C      -6.800785     -1.548514      5.167059
  N      -8.072494     -1.323379      4.880219
  C      -8.687334     -0.336277      5.602704
  C     -10.031581     -0.010162      5.311780
  C     -10.652653      1.041402      5.966143
  C      -9.950610      1.801062      6.926394
  C      -8.644316      1.484047      7.249885
  C      -7.985968      0.398291      6.612498
  H      -4.073426      5.717559      6.788143
  H      -4.425002      4.714446      8.205631
  H      -5.092635      2.815856      6.494114
  H      -6.207373      5.540431      5.580201
  H      -6.918129      0.850085      3.053634
  H     -10.984311      2.939187      2.632103
  H     -12.025828      5.030729      3.563311
  H     -10.718518      6.477007      5.114141
  H      -8.404165      5.868396      5.733901
  H       0.457452      2.720967      3.246653
  H      -1.241894      2.249829      3.247595
  H       1.084390      0.389988      4.091211
  H      -0.182100     -1.410551      3.289687
  H      -3.595789      1.567828      0.458513
  H      -5.852255     -2.334632      1.264458
  H      -5.456479     -4.341370      2.697357
  H      -3.391283     -4.492058      4.073221
  H      -1.722008     -2.677908      4.022269
  H      -3.145747     -1.056754      7.632923
  H      -3.828059     -0.141696      6.295866
  H      -4.193015      0.929064      9.146924
  H      -6.484269      1.055782      8.752883
  H      -6.285432     -2.296690      4.559647
  H     -10.538728     -0.587515      4.537519
  H     -11.680669      1.305992      5.719801
  H     -10.439984      2.653964      7.406630
  H      -8.112115      2.093796      7.979187
  N      -3.267365      2.103493      5.004303
  N      -4.163758      1.779685      4.161270
  H      -3.780180      1.552560      3.234374
  H      -5.419003      2.180580      4.289199
93
Coordinates from ORCA-job orca E -6255.471064887948
  N      -2.761118      4.093197      7.116435
  Mo     -2.045329      2.448105      6.248810
  N      -2.322855      0.875123      7.401611
  C      -1.436844      0.671565      8.549537
  C      -0.859169      2.005673      9.012081
  N      -0.458707      2.813999      7.831408
  C      -0.510464      4.272753      8.088022
  C      -1.960439      4.727352      8.161582
  C       0.841914      2.387503      7.264283
  C       0.899501      2.762475      5.790394
  N      -0.375884      2.445247      5.160354
  H      -1.985004      5.827504      8.060148
  H      -2.393587      4.508276      9.160458
  H      -0.011127      4.765908      7.241382
  H       0.038401      4.535302      9.012089
  H       1.724727      2.203397      5.319117
  H       1.145409      3.831759      5.659418
  H       0.889902      1.296826      7.351601
  H       1.678193      2.819209      7.839630
  H      -1.989453      0.219704      9.395775
  H      -0.629919     -0.044263      8.290619
  H      -1.645714      2.562590      9.539666
  H      -0.004240      1.875364      9.701270
  C      -4.124383      4.644778      7.134548
  C      -5.135439      3.883573      6.359003
  C      -6.117583      4.452375      5.610693
  C      -7.053857      3.717287      4.795935
  N      -6.638474      2.518161      4.237550
  C      -7.456530      1.817513      3.420438
  N      -8.685321      2.151669      3.081529
  C      -9.182834      3.328859      3.642115
  C     -10.504886      3.715311      3.344833
  C     -11.048884      4.868338      3.891552
  C     -10.285808      5.649717      4.770901
  C      -8.979592      5.291331      5.088911
  C      -8.391227      4.145707      4.521191
  C      -0.266423      2.050142      3.748156
  C       0.141518      0.614419      3.653038
  C      -0.579269     -0.416649      3.177117
  C      -1.883471     -0.387175      2.491421
  N      -2.194307      0.680280      1.741012
  C      -3.369039      0.639760      1.054845
  N      -4.274027     -0.333563      1.021687
  C      -4.004501     -1.419754      1.812534
  C      -4.939504     -2.482739      1.864135
  C      -4.697221     -3.586192      2.670070
  C      -3.523020     -3.657111      3.458002
  C      -2.592328     -2.630013      3.427522
  C      -2.797793     -1.498534      2.592752
  C      -3.457606     -0.053819      7.342859
  C      -4.552529      0.456342      8.232533
  C      -5.882189      0.520046      8.001335
  C      -6.619171     -0.045687      6.877386
  N      -6.034645     -1.019929      6.153159
  C      -6.765510     -1.590137      5.169339
  N      -8.028120     -1.348981      4.853850
  C      -8.646743     -0.345678      5.556958
  C      -9.981281     -0.001748      5.233565
  C     -10.606005      1.035232      5.875464
  C      -9.918823      1.769693      6.856652
  C      -8.621603      1.450493      7.207636
  C      -7.959012      0.378845      6.582231
  H      -4.105077      5.696409      6.785011
  H      -4.442116      4.681927      8.202109
  H      -5.109475      2.797148      6.479502
  H      -6.229559      5.526501      5.609916
  H      -7.028577      0.936951      2.985099
  H     -11.081008      3.069206      2.673792
  H     -12.075364      5.153101      3.653696
  H     -10.724795      6.531983      5.216012
  H      -8.406207      5.895188      5.792515
  H       0.476167      2.688974      3.249815
  H      -1.208310      2.215622      3.244947
  H       1.113026      0.365039      4.121574
  H      -0.139980     -1.423501      3.334688
  H      -3.574567      1.515811      0.445390
  H      -5.841924     -2.395205      1.260137
  H      -5.420284     -4.399987      2.706376
  H      -3.352042     -4.522568      4.104879
  H      -1.701854     -2.690017      4.060964
  H      -3.141010     -1.063164      7.658081
  H      -3.815710     -0.159237      6.314732
  H      -4.194838      0.921621      9.156966
  H      -6.483191      1.046407      8.743378
  H      -6.249470     -2.382381      4.586540
  H     -10.475897     -0.565523      4.445659
  H     -11.627664      1.309854      5.606249
  H     -10.412450      2.602823      7.329829
  H      -8.100708      2.046747      7.951721
  N      -3.251874      2.068460      5.019104
  N      -4.130130      1.741730      4.173337
  H      -3.748810      1.520779      3.241957
  H      -5.451035      2.162415      4.297796
93
Coordinates from ORCA-job orca E -6255.472610543405
  N      -2.758340      4.091733      7.126008
  Mo     -2.048455      2.445018      6.256993
  N      -2.322098      0.870004      7.411864
  C      -1.433208      0.666900      8.554446
  C      -0.854432      2.002706      9.015090
  N      -0.458051      2.812059      7.833148
  C      -0.506688      4.271454      8.090061
  C      -1.955417      4.727926      8.168429
  C       0.838917      2.382263      7.261568
  C       0.892741      2.751310      5.787078
  N      -0.381977      2.432004      5.158196
  H      -1.977867      5.829979      8.066282
  H      -2.384801      4.512242      9.170300
  H      -0.010876      4.764543      7.241701
  H       0.046540      4.534432      9.011233
  H       1.716902      2.190742      5.317036
  H       1.140248      3.821346      5.655324
  H       0.885519      1.290655      7.349909
  H       1.677401      2.814521      7.833042
  H      -1.981070      0.215309      9.403183
  H      -0.628466     -0.048665      8.292983
  H      -1.637810      2.559217      9.546012
  H       0.002057      1.872030      9.700604
  C      -4.121291      4.643945      7.139964
  C      -5.125736      3.874117      6.364024
  C      -6.106282      4.434238      5.605932
  C      -7.022216      3.694365      4.784008
  N      -6.582744      2.501907      4.222167
  C      -7.382234      1.789063      3.396889
  N      -8.612788      2.102332      3.054531
  C      -9.134644      3.269383      3.612910
  C     -10.458709      3.629526      3.306230
  C     -11.029532      4.775333      3.848853
  C     -10.289368      5.574287      4.733572
  C      -8.979911      5.239164      5.061720
  C      -8.365443      4.099348      4.497822
  C      -0.275065      2.036511      3.744735
  C       0.125953      0.598872      3.658966
  C      -0.600552     -0.426650      3.180011
  C      -1.898110     -0.379127      2.488304
  N      -2.188746      0.694051      1.743870
  C      -3.361366      0.677683      1.058091
  N      -4.277590     -0.282813      1.015287
  C      -4.025220     -1.378326      1.797243
  C      -4.973316     -2.430654      1.840793
  C      -4.744177     -3.541396      2.641293
  C      -3.571801     -3.631532      3.432903
  C      -2.631669     -2.615581      3.411890
  C      -2.823789     -1.477505      2.581507
  C      -3.456591     -0.058882      7.356577
  C      -4.545408      0.453646      8.261082
  C      -5.875012      0.527879      8.032689
  C      -6.608957     -0.024276      6.901578
  N      -6.021846     -0.983753      6.172316
  C      -6.750061     -1.543735      5.181377
  N      -8.012754     -1.309777      4.864128
  C      -8.634983     -0.320201      5.575051
  C      -9.971119      0.018531      5.254891
  C     -10.598541      1.057254      5.904718
  C      -9.911600      1.797088      6.890113
  C      -8.613043      1.476181      7.238316
  C      -7.948847      0.401377      6.605756
  H      -4.106500      5.694399      6.786868
  H      -4.442705      4.684451      8.206622
  H      -5.097948      2.790035      6.488413
  H      -6.228554      5.514973      5.596396
  H      -6.935948      0.904409      2.966016
  H     -11.015983      2.973320      2.630306
  H     -12.057993      5.040362      3.602508
  H     -10.747656      6.455541      5.175246
  H      -8.423253      5.855740      5.769750
  H       0.472969      2.667737      3.234030
  H      -1.230510      2.209428      3.239638
  H       1.090696      0.349607      4.136101
  H      -0.180543     -1.431497      3.339640
  H      -3.557342      1.565432      0.461370
  H      -5.876095     -2.328248      1.235863
  H      -5.477083     -4.347358      2.671320
  H      -3.412023     -4.503239      4.076401
  H      -1.742933     -2.687024      4.048703
  H      -3.138046     -1.081359      7.663202
  H      -3.824243     -0.153926      6.321517
  H      -4.181386      0.909111      9.189686
  H      -6.476871      1.050461      8.779494
  H      -6.230194     -2.311980      4.591039
  H     -10.465058     -0.544580      4.463149
  H     -11.621563      1.332530      5.637752
  H     -10.407392      2.639970      7.368572
  H      -8.090660      2.077289      7.984612
  N      -3.271492      2.075207      5.030467
  N      -4.163098      1.769554      4.200620
  H      -3.779274      1.560191      3.268102
  H      -5.600960      2.257691      4.325920
93
Coordinates from ORCA-job orca E -6255.473938008437
  N      -2.764145      4.096777      7.127416
  Mo     -2.046071      2.458555      6.249934
  N      -2.322098      0.880542      7.390856
  C      -1.439888      0.671506      8.538910
  C      -0.866669      2.000452      9.011311
  N      -0.464168      2.815066      7.841251
  C      -0.515808      4.270808      8.104699
  C      -1.965110      4.724755      8.177495
  C       0.836198      2.384207      7.275616
  C       0.897601      2.769151      5.801033
  N      -0.378630      2.454964      5.158952
  H      -1.992357      5.829624      8.085229
  H      -2.397294      4.496105      9.175557
  H      -0.015679      4.768527      7.262550
  H       0.030348      4.527839      9.030435
  H       1.724950      2.208134      5.332708
  H       1.150195      3.845723      5.679077
  H       0.877613      1.285606      7.355540
  H       1.676032      2.807568      7.859765
  H      -1.991058      0.215617      9.378399
  H      -0.632683     -0.040851      8.279104
  H      -1.652796      2.554599      9.541093
  H      -0.015538      1.861266      9.700622
  C      -4.126876      4.643297      7.153508
  C      -5.138062      3.882642      6.365209
  C      -6.126415      4.440033      5.624779
  C      -7.059272      3.707554      4.809735
  N      -6.642845      2.529562      4.243260
  C      -7.444645      1.854951      3.403271
  N      -8.665804      2.174182      3.065790
  C      -9.168864      3.320734      3.637246
  C     -10.485198      3.693826      3.336862
  C     -11.041521      4.849977      3.887099
  C     -10.292581      5.639543      4.771765
  C      -8.990851      5.283493      5.094634
  C      -8.393282      4.129868      4.525427
  C      -0.279394      2.065321      3.726482
  C       0.127757      0.619177      3.642210
  C      -0.578232     -0.432864      3.162669
  C      -1.859348     -0.417635      2.465249
  N      -2.184062      0.649518      1.712124
  C      -3.346767      0.593059      1.026184
  N      -4.225643     -0.391873      0.993955
  C      -3.946026     -1.472384      1.788226
  C      -4.873677     -2.537338      1.849826
  C      -4.642801     -3.621499      2.668021
  C      -3.484307     -3.675813      3.459526
  C      -2.556615     -2.650931      3.417047
  C      -2.757481     -1.534438      2.571780
  C      -3.451335     -0.052944      7.323124
  C      -4.550484      0.448443      8.218965
  C      -5.882592      0.516038      7.994125
  C      -6.627881     -0.034537      6.867767
  N      -6.049182     -0.983026      6.119624
  C      -6.792294     -1.538375      5.136992
  N      -8.059597     -1.305245      4.840181
  C      -8.672281     -0.320236      5.567637
  C     -10.012666      0.018590      5.268752
  C     -10.632511      1.065909      5.934962
  C      -9.931502      1.811923      6.912901
  C      -8.629155      1.481933      7.243363
  C      -7.972575      0.398589      6.593055
  H      -4.112458      5.696979      6.825460
  H      -4.443490      4.664269      8.219281
  H      -5.109325      2.803294      6.480318
  H      -6.230882      5.541086      5.615920
  H      -7.013289      0.898744      2.982314
  H     -11.046368      3.065186      2.655625
  H     -12.063153      5.139452      3.638999
  H     -10.736026      6.551990      5.212405
  H      -8.426075      5.892363      5.801694
  H       0.473508      2.697725      3.212683
  H      -1.236394      2.244050      3.213092
  H       1.082855      0.383715      4.122812
  H      -0.171421     -1.413158      3.328715
  H      -3.582230      1.483924      0.420257
  H      -5.773941     -2.460813      1.246755
  H      -5.371165     -4.435701      2.718089
  H      -3.326199     -4.527806      4.119931
  H      -1.680413     -2.693032      4.054483
  H      -3.128329     -1.069617      7.633677
  H      -3.806892     -0.151317      6.289511
  H      -4.191496      0.901585      9.150566
  H      -6.481522      1.033498      8.749819
  H      -6.279461     -2.266638      4.525201
  H     -10.519099     -0.546193      4.481582
  H     -11.656667      1.339675      5.683891
  H     -10.420940      2.662977      7.401703
  H      -8.096655      2.080950      7.987125
  N      -3.258267      2.077956      4.997834
  N      -4.142939      1.731557      4.155057
  H      -3.777848      1.512372      3.222554
  H      -5.523478      2.185199      4.273685
93
Coordinates from ORCA-job orca E -6255.477018375295
  N      -2.766197      4.097482      7.108769
  Mo     -2.045451      2.448954      6.249792
  N      -2.319986      0.881518      7.405931
  C      -1.436683      0.683094      8.554859
  C      -0.860511      2.019042      9.012827
  N      -0.460677      2.822806      7.832098
  C      -0.513778      4.280406      8.082524
  C      -1.963969      4.732275      8.153702
  C       0.837889      2.392180      7.266568
  C       0.896460      2.758822      5.789934
  N      -0.377248      2.435665      5.158439
  H      -1.988774      5.833052      8.052190
  H      -2.395228      4.515115      9.152901
  H      -0.016420      4.771812      7.234497
  H       0.034245      4.548196      9.005030
  H       1.724574      2.197007      5.326416
  H       1.144376      3.828088      5.654947
  H       0.882623      1.299555      7.357562
  H       1.677314      2.823675      7.840601
  H      -1.987390      0.235192      9.401794
  H      -0.629608     -0.032684      8.300288
  H      -1.646421      2.576796      9.538839
  H      -0.007055      1.890020      9.702183
  C      -4.128565      4.652731      7.135392
  C      -5.145988      3.897017      6.356259
  C      -6.136686      4.469345      5.623133
  C      -7.077267      3.742872      4.811370
  N      -6.664400      2.555690      4.233368
  C      -7.465327      1.846522      3.406044
  N      -8.691293      2.169774      3.072798
  C      -9.197624      3.340476      3.645357
  C     -10.519624      3.722096      3.347522
  C     -11.076326      4.876285      3.902573
  C     -10.323749      5.650671      4.794353
  C      -9.016016      5.295191      5.113640
  C      -8.416216      4.156982      4.535170
  C      -0.268002      2.036203      3.749428
  C       0.134140      0.587903      3.666186
  C      -0.567089     -0.457637      3.181458
  C      -1.855262     -0.428395      2.481232
  N      -2.161710      0.641571      1.731849
  C      -3.336456      0.610970      1.045274
  N      -4.235164     -0.359452      1.001511
  C      -3.971000     -1.449319      1.786626
  C      -4.912966     -2.504703      1.828990
  C      -4.690034     -3.601759      2.638594
  C      -3.530494     -3.676187      3.440657
  C      -2.593195     -2.658876      3.418679
  C      -2.776584     -1.533326      2.577789
  C      -3.445321     -0.054469      7.346616
  C      -4.542295      0.447812      8.239671
  C      -5.870926      0.514208      8.012365
  C      -6.604007     -0.039280      6.881675
  N      -6.013382     -1.004343      6.150745
  C      -6.735574     -1.557828      5.154414
  N      -7.995477     -1.309127      4.832308
  C      -8.622221     -0.321114      5.546713
  C      -9.955218      0.013280      5.223370
  C     -10.588346      1.042852      5.878027
  C      -9.910006      1.777614      6.870126
  C      -8.614776      1.460548      7.222364
  C      -7.943732      0.392348      6.584712
  H      -4.111040      5.709605      6.797944
  H      -4.443086      4.681443      8.205512
  H      -5.121136      2.807466      6.471684
  H      -6.243541      5.555400      5.628558
  H      -7.022620      0.953259      2.972939
  H     -11.087536      3.083826      2.665817
  H     -12.103435      5.162289      3.660605
  H     -10.769187      6.530404      5.247666
  H      -8.450133      5.893709      5.827121
  H       0.484801      2.670016      3.244322
  H      -1.206064      2.204811      3.241236
  H       1.078775      0.349919      4.155341
  H      -0.139667     -1.461924      3.347626
  H      -3.549598      1.499140      0.445268
  H      -5.812404     -2.410970      1.219445
  H      -5.422749     -4.408757      2.671869
  H      -3.380495     -4.536551      4.094072
  H      -1.720022     -2.717423      4.066716
  H      -3.121027     -1.063579      7.659906
  H      -3.802397     -0.160817      6.318906
  H      -4.183707      0.906847      9.167620
  H      -6.472360      1.034842      8.759503
  H      -6.212111     -2.336141      4.563555
  H     -10.443470     -0.547276      4.427000
  H     -11.608322      1.311901      5.609879
  H     -10.411598      2.611078      7.351043
  H      -8.101651      2.051783      7.977209
  N      -3.252891      2.047480      5.012600
  N      -4.129899      1.699263      4.185470
  H      -3.736808      1.470868      3.258637
  H      -5.586508      2.184709      4.295803
93
Coordinates from ORCA-job orca E -6255.477828747724
  N      -2.779532      4.074454      7.108151
  Mo     -2.043657      2.430083      6.252938
  N      -2.307207      0.856797      7.414013
  C      -1.421172      0.668124      8.563674
  C      -0.854346      2.009802      9.017067
  N      -0.460784      2.816015      7.831801
  C      -0.527181      4.275782      8.080263
  C      -1.983718      4.715932      8.152322
  C       0.841107      2.389470      7.266228
  C       0.900628      2.759212      5.789498
  N      -0.376373      2.435567      5.151273
  H      -2.018578      5.816053      8.052867
  H      -2.414199      4.492914      9.153272
  H      -0.034053      4.770151      7.230794
  H       0.020130      4.548542      9.002153
  H       1.732470      2.197526      5.327358
  H       1.148794      3.833458      5.655308
  H       0.888045      1.296326      7.359055
  H       1.680363      2.822877      7.840848
  H      -1.968901      0.219048      9.414694
  H      -0.607431     -0.043884      8.312183
  H      -1.644060      2.564405      9.543149
  H       0.002822      1.889354      9.706348
  C      -4.149220      4.603946      7.136747
  C      -5.153200      3.839065      6.347986
  C      -6.146911      4.402165      5.611765
  C      -7.082907      3.684362      4.792145
  N      -6.681282      2.491258      4.202791
  C      -7.489465      1.810675      3.360113
  N      -8.711006      2.158108      3.025686
  C      -9.208602      3.319099      3.611204
  C     -10.526822      3.702480      3.317212
  C     -11.078614      4.843838      3.882633
  C     -10.320539      5.618664      4.776920
  C      -9.013700      5.255735      5.094084
  C      -8.420641      4.114708      4.510099
  C      -0.271681      2.037277      3.739704
  C       0.126775      0.608755      3.671750
  C      -0.584786     -0.424020      3.191943
  C      -1.872212     -0.394945      2.486588
  N      -2.168248      0.659097      1.724753
  C      -3.331457      0.615237      1.025390
  N      -4.226739     -0.359264      0.979711
  C      -3.964698     -1.438849      1.776470
  C      -4.894835     -2.506673      1.819069
  C      -4.661553     -3.596741      2.642400
  C      -3.500422     -3.653545      3.456698
  C      -2.579159     -2.624095      3.433967
  C      -2.778917     -1.504475      2.582379
  C      -3.435749     -0.078320      7.361178
  C      -4.527633      0.425872      8.257802
  C      -5.858285      0.503242      8.033567
  C      -6.599076     -0.030400      6.895423
  N      -6.023383     -0.980381      6.147200
  C      -6.759317     -1.507810      5.143543
  N      -8.020455     -1.246552      4.828674
  C      -8.631584     -0.271385      5.562737
  C      -9.966208      0.093185      5.248864
  C     -10.580029      1.133408      5.917003
  C      -9.881928      1.842411      6.916759
  C      -8.585726      1.493009      7.260148
  C      -7.934747      0.419620      6.607045
  H      -4.149456      5.659323      6.808929
  H      -4.463587      4.620446      8.204518
  H      -5.119752      2.756808      6.458884
  H      -6.264329      5.475305      5.626771
  H      -7.054437      0.917630      2.928485
  H     -11.098622      3.072184      2.628624
  H     -12.103800      5.129918      3.643346
  H     -10.759360      6.506349      5.232837
  H      -8.443118      5.852581      5.811202
  H       0.472882      2.657832      3.222079
  H      -1.229765      2.199464      3.235820
  H       1.097429      0.356980      4.161043
  H      -0.162012     -1.420765      3.364455
  H      -3.535567      1.492915      0.417429
  H      -5.790377     -2.429749      1.199080
  H      -5.381217     -4.414067      2.676386
  H      -3.338092     -4.511030      4.118016
  H      -1.700314     -2.667113      4.088179
  H      -3.116457     -1.085868      7.673290
  H      -3.796583     -0.183716      6.336610
  H      -4.165342      0.877072      9.188459
  H      -6.455438      1.021769      8.787207
  H      -6.244152     -2.256046      4.530620
  H     -10.468915     -0.445585      4.445685
  H     -11.601161      1.431751      5.654504
  H     -10.367465      2.682840      7.410743
  H      -8.056917      2.068433      8.019333
  N      -3.249998      2.027212      5.014376
  N      -4.125882      1.720651      4.173842
  H      -3.725310      1.494899      3.248413
  H      -5.645072      2.255642      4.287344
93
Coordinates from ORCA-job orca E -6255.478778035818
  N      -2.780588      4.086059      7.116071
  Mo     -2.049988      2.439252      6.258009
  N      -2.312267      0.869557      7.415890
  C      -1.423865      0.675600      8.560851
  C      -0.851429      2.012640      9.014543
  N      -0.462710      2.822928      7.834815
  C      -0.529244      4.280127      8.086942
  C      -1.982316      4.721279      8.162665
  C       0.834853      2.400057      7.259006
  C       0.885689      2.769756      5.784064
  N      -0.384740      2.441316      5.154343
  H      -2.017209      5.825173      8.070166
  H      -2.410213      4.492937      9.162847
  H      -0.039260      4.775356      7.237955
  H       0.019175      4.552100      9.006973
  H       1.715343      2.212602      5.316407
  H       1.126036      3.841346      5.653247
  H       0.886920      1.306325      7.345404
  H       1.672803      2.833303      7.829493
  H      -1.966554      0.226942      9.410131
  H      -0.615613     -0.037464      8.304994
  H      -1.634404      2.567783      9.547024
  H       0.005669      1.883190      9.698435
  C      -4.147764      4.620962      7.157004
  C      -5.158221      3.866268      6.363315
  C      -6.154672      4.439784      5.635580
  C      -7.090269      3.732836      4.814240
  N      -6.682682      2.542108      4.227918
  C      -7.475486      1.862308      3.376890
  N      -8.692371      2.196564      3.039618
  C      -9.199349      3.352193      3.622513
  C     -10.514056      3.726935      3.321139
  C     -11.078610      4.872384      3.880771
  C     -10.336186      5.647306      4.780067
  C      -9.032083      5.291196      5.104833
  C      -8.426907      4.154231      4.523594
  C      -0.280783      2.046145      3.733490
  C       0.119992      0.596443      3.661271
  C      -0.568526     -0.458292      3.171807
  C      -1.846530     -0.436699      2.460794
  N      -2.159661      0.625746      1.705465
  C      -3.331952      0.582981      1.019214
  N      -4.216745     -0.399123      0.978685
  C      -3.940117     -1.484197      1.767791
  C      -4.869428     -2.551160      1.815657
  C      -4.646071     -3.632472      2.640805
  C      -3.492860     -3.685337      3.450700
  C      -2.561943     -2.662844      3.416749
  C      -2.753883     -1.548724      2.563773
  C      -3.435165     -0.072364      7.354154
  C      -4.532262      0.422373      8.256769
  C      -5.860494      0.506377      8.028043
  C      -6.596663     -0.018048      6.884195
  N      -6.016322     -0.972158      6.137770
  C      -6.745401     -1.508869      5.133792
  N      -8.002659     -1.255441      4.815886
  C      -8.619095     -0.272437      5.547976
  C      -9.952816      0.078231      5.234230
  C     -10.576026      1.106500      5.908365
  C      -9.887198      1.822275      6.911337
  C      -8.592368      1.490032      7.253649
  C      -7.931703      0.426578      6.594657
  H      -4.144775      5.681339      6.843938
  H      -4.458981      4.625793      8.225862
  H      -5.125067      2.783590      6.467797
  H      -6.262251      5.531297      5.651310
  H      -7.031227      0.941811      2.955224
  H     -11.072703      3.098416      2.629537
  H     -12.100896      5.155215      3.632872
  H     -10.783711      6.536985      5.233383
  H      -8.473106      5.886184      5.826042
  H       0.474759      2.670917      3.216480
  H      -1.228756      2.217459      3.221087
  H       1.056795      0.363453      4.165394
  H      -0.154806     -1.451798      3.347411
  H      -3.559157      1.474529      0.421504
  H      -5.763757     -2.474535      1.202374
  H      -5.373983     -4.445709      2.684174
  H      -3.343803     -4.535192      4.116811
  H      -1.690653     -2.701720      4.067009
  H      -3.107594     -1.094603      7.659215
  H      -3.797857     -0.164782      6.317167
  H      -4.173945      0.861566      9.194895
  H      -6.459531      1.018016      8.785465
  H      -6.227262     -2.255077      4.524446
  H     -10.449425     -0.468202      4.430739
  H     -11.595650      1.386635      5.648428
  H     -10.380759      2.649805      7.410086
  H      -8.071329      2.066819      8.017924
  N      -3.252367      2.032370      5.005415
  N      -4.143442      1.668005      4.191049
  H      -3.750090      1.436954      3.267953
  H      -5.719404      2.215541      4.316153
93
Coordinates from ORCA-job orca E -6255.477125195372
  N      -2.798003      4.075901      7.115737
  Mo     -2.060619      2.439460      6.250448
  N      -2.308705      0.866350      7.404814
  C      -1.414501      0.675904      8.547362
  C      -0.850565      2.018140      9.003322
  N      -0.470596      2.834254      7.824586
  C      -0.544485      4.290578      8.077488
  C      -1.998495      4.719707      8.158141
  C       0.829301      2.424753      7.246881
  C       0.870461      2.794276      5.770166
  N      -0.399718      2.449188      5.147237
  H      -2.041166      5.823720      8.063475
  H      -2.418016      4.490212      9.159212
  H      -0.060059      4.791330      7.228175
  H       0.003784      4.566094      8.996226
  H       1.703828      2.246408      5.300670
  H       1.100012      3.869523      5.637354
  H       0.892578      1.330815      7.334990
  H       1.666396      2.868157      7.815100
  H      -1.951075      0.219165      9.397304
  H      -0.601853     -0.028899      8.285192
  H      -1.637748      2.563720      9.538803
  H       0.008479      1.895030      9.684887
  C      -4.167645      4.608588      7.160489
  C      -5.181169      3.862657      6.364206
  C      -6.176614      4.454930      5.651089
  C      -7.117705      3.769806      4.817983
  N      -6.717774      2.596244      4.215387
  C      -7.518512      1.924921      3.361342
  N      -8.736160      2.256260      3.034342
  C      -9.232540      3.407887      3.632418
  C     -10.548276      3.798920      3.341601
  C     -11.098248      4.951433      3.918448
  C     -10.342799      5.708556      4.824663
  C      -9.040749      5.338513      5.137895
  C      -8.449470      4.202593      4.537719
  C      -0.289593      2.039248      3.738994
  C       0.132934      0.592777      3.680237
  C      -0.554325     -0.467963      3.202155
  C      -1.831074     -0.461041      2.484772
  N      -2.139081      0.596340      1.713963
  C      -3.296675      0.540026      1.011444
  N      -4.179332     -0.442117      0.973058
  C      -3.914119     -1.518398      1.779683
  C      -4.839742     -2.586732      1.826244
  C      -4.617295     -3.666786      2.657456
  C      -3.472096     -3.715699      3.476351
  C      -2.546924     -2.690195      3.446499
  C      -2.735539     -1.577240      2.587119
  C      -3.421954     -0.088377      7.340984
  C      -4.522153      0.394484      8.245327
  C      -5.853678      0.466652      8.019978
  C      -6.593076     -0.063090      6.880305
  N      -6.014484     -1.004711      6.128069
  C      -6.744660     -1.529332      5.122383
  N      -7.999361     -1.279741      4.806077
  C      -8.613357     -0.307341      5.541368
  C      -9.942334      0.053498      5.222076
  C     -10.561040      1.101542      5.888208
  C      -9.872319      1.823860      6.889351
  C      -8.582072      1.469252      7.242228
  C      -7.925870      0.385761      6.590230
  H      -4.160978      5.673436      6.850147
  H      -4.482328      4.609949      8.230074
  H      -5.154680      2.774853      6.460068
  H      -6.270560      5.557263      5.678457
  H      -7.077491      1.021562      2.915409
  H     -11.117968      3.178286      2.647661
  H     -12.120899      5.245681      3.679308
  H     -10.779935      6.590627      5.295840
  H      -8.471468      5.919699      5.864162
  H       0.465058      2.672702      3.214418
  H      -1.250236      2.195029      3.227868
  H       1.073674      0.377242      4.188895
  H      -0.137536     -1.448730      3.388548
  H      -3.512451      1.422716      0.396125
  H      -5.728810     -2.513090      1.202904
  H      -5.339472     -4.483763      2.696530
  H      -3.321324     -4.565166      4.145870
  H      -1.680256     -2.729950      4.104311
  H      -3.084927     -1.103383      7.647479
  H      -3.783880     -0.185032      6.308055
  H      -4.164224      0.833920      9.183073
  H      -6.454526      0.972485      8.777717
  H      -6.230691     -2.265551      4.512074
  H     -10.437438     -0.487262      4.416033
  H     -11.574958      1.400858      5.618349
  H     -10.361844      2.687431      7.373544
  H      -8.058141      2.055217      8.003514
  N      -3.265695      2.007457      5.007875
  N      -4.130617      1.635283      4.171127
  H      -3.737357      1.379466      3.256065
  H      -5.674377      2.160831      4.260713
93
Coordinates from ORCA-job orca E -6255.479739721226
  N      -2.799093      4.080912      7.117701
  Mo     -2.063184      2.435125      6.264163
  N      -2.307098      0.867740      7.431933
  C      -1.409491      0.684434      8.571853
  C      -0.843462      2.027010      9.016424
  N      -0.466826      2.831302      7.829918
  C      -0.539229      4.289478      8.071945
  C      -1.995854      4.725215      8.150395
  C       0.831798      2.411612      7.255279
  C       0.874167      2.781805      5.778666
  N      -0.405495      2.448756      5.154945
  H      -2.037030      5.823086      8.047524
  H      -2.415449      4.504073      9.151574
  H      -0.053910      4.781571      7.217519
  H       0.011268      4.569068      8.988655
  H       1.705318      2.226431      5.309377
  H       1.112824      3.857326      5.642993
  H       0.885151      1.317509      7.347663
  H       1.674546      2.848009      7.822715
  H      -1.943596      0.235238      9.427269
  H      -0.596802     -0.023674      8.312409
  H      -1.629203      2.578961      9.549881
  H       0.020029      1.908886      9.695458
  C      -4.171597      4.612808      7.157423
  C      -5.177541      3.849004      6.364806
  C      -6.172846      4.427680      5.643151
  C      -7.112135      3.728366      4.811855
  N      -6.719064      2.548316      4.210485
  C      -7.521479      1.890561      3.349405
  N      -8.734814      2.242355      3.012535
  C      -9.228369      3.394948      3.610123
  C     -10.541778      3.797564      3.313007
  C     -11.089914      4.942915      3.890783
  C     -10.332494      5.696350      4.798965
  C      -9.031316      5.315702      5.118103
  C      -8.442539      4.172606      4.522487
  C      -0.307037      2.041781      3.740009
  C       0.101935      0.600002      3.673767
  C      -0.582769     -0.459021      3.189821
  C      -1.850583     -0.447939      2.471870
  N      -2.147678      0.604075      1.698299
  C      -3.307475      0.556276      0.996439
  N      -4.201851     -0.413427      0.961103
  C      -3.943479     -1.487036      1.765802
  C      -4.883482     -2.542194      1.813596
  C      -4.667582     -3.620289      2.643063
  C      -3.516036     -3.677575      3.459212
  C      -2.583180     -2.661957      3.430193
  C      -2.761957     -1.553656      2.572360
  C      -3.416894     -0.085348      7.380169
  C      -4.515765      0.396920      8.279881
  C      -5.845055      0.462491      8.048218
  C      -6.573521     -0.077088      6.905789
  N      -5.990981     -1.049740      6.172698
  C      -6.709522     -1.580001      5.161630
  N      -7.960695     -1.300916      4.825624
  C      -8.579964     -0.304909      5.544084
  C      -9.905658      0.060079      5.211026
  C     -10.530733      1.093413      5.873392
  C      -9.851624      1.806801      6.881278
  C      -8.563874      1.462853      7.241157
  C      -7.902212      0.384413      6.597596
  H      -4.169135      5.677547      6.838864
  H      -4.489211      4.620757      8.230045
  H      -5.143051      2.759727      6.467403
  H      -6.274100      5.526525      5.665161
  H      -7.083354      0.988719      2.912239
  H     -11.112129      3.188828      2.613420
  H     -12.111275      5.247388      3.646624
  H     -10.766526      6.587417      5.265606
  H      -8.461397      5.895061      5.846626
  H       0.438405      2.664318      3.219087
  H      -1.260299      2.200331      3.235332
  H       1.046547      0.369746      4.180403
  H      -0.157500     -1.452790      3.369473
  H      -3.516086      1.436564      0.379800
  H      -5.780738     -2.460960      1.194247
  H      -5.399472     -4.427786      2.684404
  H      -3.372198     -4.524598      4.127316
  H      -1.717235     -2.705600      4.087588
  H      -3.079705     -1.087402      7.690686
  H      -3.778257     -0.191139      6.358543
  H      -4.160557      0.845164      9.213664
  H      -6.450502      0.973864      8.796774
  H      -6.190633     -2.351159      4.565342
  H     -10.393470     -0.481734      4.402735
  H     -11.543372      1.381943      5.598782
  H     -10.345585      2.646042      7.367438
  H      -8.049148      2.035115      8.007891
  N      -3.259938      2.016651      5.012666
  N      -4.129457      1.676234      4.174539
  H      -3.722235      1.430903      3.260375
  H      -5.668189      2.237100      4.291384
93
Coordinates from ORCA-job orca E -6255.477399557850
  N      -2.797648      4.066200      7.107663
  Mo     -2.049094      2.429126      6.252617
  N      -2.295907      0.856162      7.421513
  C      -1.400772      0.672863      8.564246
  C      -0.838112      2.018245      9.014648
  N      -0.460199      2.833015      7.828763
  C      -0.543150      4.291204      8.082769
  C      -2.002671      4.711158      8.162421
  C       0.840945      2.420242      7.251293
  C       0.888266      2.784841      5.772915
  N      -0.387039      2.443022      5.143864
  H      -2.049181      5.818974      8.075756
  H      -2.429847      4.470337      9.167083
  H      -0.058947      4.794622      7.232829
  H       0.003981      4.569985      9.003805
  H       1.723599      2.232638      5.307502
  H       1.123469      3.859821      5.636407
  H       0.899409      1.327268      7.343693
  H       1.679679      2.863961      7.820148
  H      -1.936997      0.219527      9.420249
  H      -0.586043     -0.034044      8.305410
  H      -1.624393      2.566408      9.550752
  H       0.024502      1.900086      9.696492
  C      -4.171840      4.578738      7.153377
  C      -5.170787      3.832806      6.344347
  C      -6.168871      4.415280      5.622172
  C      -7.101614      3.722738      4.786652
  N      -6.703947      2.527785      4.188909
  C      -7.501423      1.854153      3.327761
  N      -8.718894      2.204476      2.989186
  C      -9.219662      3.365200      3.583819
  C     -10.536354      3.745738      3.289748
  C     -11.093982      4.880769      3.863546
  C     -10.341112      5.648343      4.767931
  C      -9.034576      5.287137      5.085714
  C      -8.436927      4.156226      4.492703
  C      -0.287734      2.031646      3.743471
  C       0.106414      0.596189      3.694947
  C      -0.594575     -0.446407      3.212222
  C      -1.873908     -0.416951      2.487501
  N      -2.162909      0.639170      1.718804
  C      -3.324000      0.602153      1.011905
  N      -4.219065     -0.371616      0.962782
  C      -3.963719     -1.454642      1.762548
  C      -4.898197     -2.520642      1.797413
  C      -4.685389     -3.606432      2.630165
  C      -3.538585     -3.664433      3.459488
  C      -2.604759     -2.643113      3.436264
  C      -2.788177     -1.523692      2.579306
  C      -3.410554     -0.098933      7.368782
  C      -4.502325      0.389997      8.284011
  C      -5.833466      0.473833      8.061533
  C      -6.569576     -0.043834      6.915312
  N      -5.995260     -0.985486      6.171493
  C      -6.725953     -1.509149      5.161420
  N      -7.979662     -1.252008      4.835651
  C      -8.588199     -0.278821      5.565077
  C      -9.916216      0.088383      5.241216
  C     -10.527174      1.135402      5.902694
  C      -9.832772      1.846870      6.907101
  C      -8.544098      1.490255      7.261037
  C      -7.896424      0.412009      6.614541
  H      -4.183870      5.638258      6.862682
  H      -4.480649      4.559389      8.215361
  H      -5.128984      2.753050      6.433282
  H      -6.292833      5.470043      5.670914
  H      -7.053035      0.965644      2.898849
  H     -11.105104      3.116139      2.594279
  H     -12.118947      5.160718      3.623814
  H     -10.782733      6.521776      5.234200
  H      -8.468492      5.873484      5.813347
  H       0.467161      2.647134      3.215455
  H      -1.244483      2.192133      3.236989
  H       1.051197      0.360320      4.212497
  H      -0.182361     -1.443567      3.403498
  H      -3.526755      1.485940      0.405075
  H      -5.780926     -2.443233      1.166530
  H      -5.411790     -4.419810      2.662246
  H      -3.395143     -4.518780      4.128406
  H      -1.732584     -2.688357      4.095946
  H      -3.072801     -1.115518      7.674848
  H      -3.781409     -0.196030      6.336288
  H      -4.139362      0.823593      9.223531
  H      -6.434512      0.977778      8.824484
  H      -6.211359     -2.246314      4.551686
  H     -10.415168     -0.451297      4.433927
  H     -11.542760      1.440851      5.631345
  H     -10.314890      2.692816      7.394291
  H      -8.017792      2.071487      8.021685
  N      -3.242740      2.013708      5.005286
  N      -4.129532      1.661373      4.195144
  H      -3.713128      1.401345      3.280275
  H      -5.745773      2.230966      4.310369
93
Coordinates from ORCA-job orca E -6255.481161617287
  N      -2.812379      4.067741      7.115252
  Mo     -2.060268      2.428727      6.260565
  N      -2.297567      0.857746      7.425342
  C      -1.399174      0.676987      8.565281
  C      -0.840265      2.023136      9.012725
  N      -0.470454      2.837017      7.827671
  C      -0.557738      4.294868      8.075425
  C      -2.016733      4.714971      8.157359
  C       0.830930      2.431347      7.247010
  C       0.870914      2.795953      5.770057
  N      -0.401604      2.449186      5.146678
  H      -2.067488      5.816983      8.063780
  H      -2.436135      4.481499      9.159781
  H      -0.077993      4.794114      7.222447
  H      -0.009233      4.578210      8.992304
  H       1.706484      2.247255      5.301644
  H       1.098529      3.870916      5.632917
  H       0.897799      1.339267      7.339497
  H       1.666691      2.879183      7.812039
  H      -1.931040      0.223345      9.420490
  H      -0.583478     -0.027208      8.304811
  H      -1.627176      2.568961      9.550185
  H       0.024365      1.907839      9.690488
  C      -4.187420      4.580058      7.166584
  C      -5.189880      3.831021      6.360045
  C      -6.188904      4.417056      5.643773
  C      -7.125314      3.735458      4.803693
  N      -6.735085      2.550921      4.195738
  C      -7.534322      1.895197      3.326814
  N      -8.745941      2.252652      2.990294
  C      -9.238809      3.405024      3.596392
  C     -10.550846      3.801636      3.304180
  C     -11.100694      4.942066      3.888534
  C     -10.345360      5.692004      4.801034
  C      -9.044551      5.312689      5.116953
  C      -8.454633      4.180454      4.513040
  C      -0.297875      2.033425      3.737972
  C       0.107748      0.592126      3.689178
  C      -0.579100     -0.462963      3.206704
  C      -1.845439     -0.451142      2.476259
  N      -2.136604      0.596841      1.698164
  C      -3.294302      0.544955      0.988965
  N      -4.184507     -0.432159      0.947921
  C      -3.925640     -1.506130      1.755958
  C      -4.854954     -2.574331      1.797100
  C      -4.636757     -3.651669      2.633948
  C      -3.491542     -3.697772      3.462766
  C      -2.566475     -2.671917      3.436504
  C      -2.751592     -1.562762      2.573057
  C      -3.407955     -0.098600      7.369988
  C      -4.503363      0.380228      8.280781
  C      -5.832885      0.461798      8.053619
  C      -6.568861     -0.051041      6.902834
  N      -5.996134     -1.005178      6.153983
  C      -6.726379     -1.521774      5.139699
  N      -7.979295     -1.247476      4.814209
  C      -8.587348     -0.266474      5.549718
  C      -9.914877      0.106205      5.228564
  C     -10.527066      1.144010      5.902406
  C      -9.833740      1.844659      6.914292
  C      -8.545162      1.486571      7.264908
  C      -7.896213      0.414281      6.605834
  H      -4.197132      5.645074      6.872364
  H      -4.496889      4.562784      8.235189
  H      -5.149571      2.746410      6.446700
  H      -6.297138      5.505683      5.685016
  H      -7.092793      0.994380      2.886125
  H     -11.120925      3.190003      2.601928
  H     -12.121576      5.240286      3.647827
  H     -10.780324      6.575064      5.274546
  H      -8.476142      5.887122      5.849981
  H       0.454739      2.652844      3.210617
  H      -1.253206      2.189975      3.228524
  H       1.045051      0.364965      4.210281
  H      -0.161363     -1.453984      3.399906
  H      -3.499554      1.422696      0.371376
  H      -5.741379     -2.503823      1.166517
  H      -5.359592     -4.468349      2.670644
  H      -3.344188     -4.545278      4.136072
  H      -1.700141     -2.707755      4.099507
  H      -3.066165     -1.110640      7.672495
  H      -3.776364     -0.193978      6.340961
  H      -4.144869      0.811812      9.222422
  H      -6.434107      0.963176      8.816460
  H      -6.214147     -2.273807      4.528889
  H     -10.413650     -0.426305      4.416714
  H     -11.541151      1.447057      5.634469
  H     -10.317520      2.685291      7.409898
  H      -8.018840      2.054102      8.033869
  N      -3.257399      1.998444      5.011217
  N      -4.130588      1.645168      4.178989
  H      -3.720732      1.395121      3.266971
  H      -5.725235      2.208308      4.289293
93
Coordinates from ORCA-job orca E -6255.480380613282
  N      -2.820682      4.044739      7.124189
  Mo     -2.063082      2.413684      6.268152
  N      -2.285130      0.840619      7.432411
  C      -1.381574      0.666529      8.571035
  C      -0.830487      2.015772      9.017064
  N      -0.468090      2.829469      7.831694
  C      -0.561714      4.285786      8.075693
  C      -2.024322      4.698498      8.157056
  C       0.834175      2.430597      7.249776
  C       0.864513      2.809109      5.774065
  N      -0.410250      2.455586      5.158159
  H      -2.083221      5.795858      8.056866
  H      -2.438394      4.468295      9.156979
  H      -0.085292      4.786651      7.221604
  H      -0.014853      4.573021      8.991733
  H       1.702395      2.270552      5.297729
  H       1.083450      3.888729      5.643629
  H       0.904026      1.336666      7.337337
  H       1.673315      2.877005      7.814398
  H      -1.907798      0.208991      9.427932
  H      -0.560745     -0.031400      8.308106
  H      -1.621753      2.555115      9.554899
  H       0.036440      1.906477      9.693514
  C      -4.199153      4.564517      7.165122
  C      -5.194712      3.801877      6.356093
  C      -6.186261      4.387746      5.634244
  C      -7.114469      3.695943      4.788292
  N      -6.715394      2.518572      4.185460
  C      -7.504742      1.861069      3.308495
  N      -8.712922      2.211954      2.960028
  C      -9.214753      3.359828      3.558507
  C     -10.525264      3.759964      3.250178
  C     -11.082727      4.904595      3.826031
  C     -10.336417      5.657708      4.743258
  C      -9.037752      5.280562      5.073325
  C      -8.440244      4.139951      4.480177
  C      -0.318213      2.051876      3.748037
  C       0.104167      0.613354      3.673515
  C      -0.577374     -0.442809      3.184867
  C      -1.853850     -0.417457      2.473166
  N      -2.156236      0.645349      1.708958
  C      -3.320830      0.611131      1.011597
  N      -4.217240     -0.352030      0.975867
  C      -3.959836     -1.432929      1.775340
  C      -4.908542     -2.478656      1.826304
  C      -4.703378     -3.557915      2.657229
  C      -3.552441     -3.627662      3.470326
  C      -2.604306     -2.625846      3.433086
  C      -2.774862     -1.514429      2.575442
  C      -3.387614     -0.125517      7.386624
  C      -4.482015      0.358648      8.287421
  C      -5.813457      0.437542      8.065929
  C      -6.562694     -0.089415      6.930959
  N      -6.006479     -1.061670      6.189861
  C      -6.744247     -1.575200      5.184364
  N      -7.989238     -1.281955      4.858962
  C      -8.580585     -0.279591      5.582880
  C      -9.897045      0.122643      5.253127
  C     -10.492231      1.183176      5.912217
  C      -9.792227      1.879443      6.916630
  C      -8.513380      1.495607      7.275032
  C      -7.881296      0.396831      6.631860
  H      -4.201608      5.636405      6.861032
  H      -4.523744      4.556028      8.238103
  H      -5.161692      2.709933      6.453404
  H      -6.288287      5.486214      5.667956
  H      -7.061292      0.966609      2.869370
  H     -11.087688      3.150455      2.543405
  H     -12.102341      5.203950      3.573259
  H     -10.776675      6.541185      5.210953
  H      -8.477119      5.858074      5.810607
  H       0.419716      2.682140      3.219481
  H      -1.279164      2.206875      3.253751
  H       1.053011      0.384161      4.178885
  H      -0.156968     -1.431302      3.356793
  H      -3.530217      1.499855      0.403366
  H      -5.803949     -2.388029      1.209406
  H      -5.445122     -4.356167      2.703715
  H      -3.419456     -4.474863      4.140508
  H      -1.738276     -2.679049      4.087874
  H      -3.043171     -1.117689      7.704984
  H      -3.752163     -0.242547      6.371159
  H      -4.119338      0.798734      9.221259
  H      -6.405641      0.952192      8.820499
  H      -6.246781     -2.337990      4.580845
  H     -10.399486     -0.403116      4.445528
  H     -11.496588      1.508308      5.636601
  H     -10.261852      2.744376      7.398222
  H      -7.981963      2.060279      8.036817
  N      -3.252279      1.963933      5.018312
  N      -4.107041      1.595512      4.182873
  H      -3.694785      1.283078      3.284760
  H      -5.712691      2.199140      4.235364
93
Coordinates from ORCA-job orca E -6255.481325580557
  N      -2.829150      4.066523      7.128136
  Mo     -2.074964      2.435140      6.267963
  N      -2.290207      0.860328      7.433898
  C      -1.380827      0.682265      8.564555
  C      -0.826004      2.030473      9.011480
  N      -0.471249      2.847941      7.825867
  C      -0.564676      4.303765      8.075564
  C      -2.026159      4.714214      8.167566
  C       0.827233      2.448177      7.237020
  C       0.853633      2.818979      5.757859
  N      -0.424957      2.466166      5.141086
  H      -2.082775      5.817549      8.077867
  H      -2.436779      4.473986      9.172506
  H      -0.092707      4.807978      7.219961
  H      -0.012492      4.589506      8.990117
  H       1.688460      2.273820      5.283588
  H       1.078505      3.898650      5.621293
  H       0.895483      1.352637      7.326994
  H       1.669346      2.896589      7.800125
  H      -1.901221      0.223210      9.423524
  H      -0.563797     -0.015548      8.294418
  H      -1.611485      2.569707      9.557668
  H       0.045498      1.918130      9.681150
  C      -4.208856      4.580259      7.184768
  C      -5.207255      3.827237      6.372997
  C      -6.210576      4.414761      5.666797
  C      -7.144594      3.740120      4.814240
  N      -6.756239      2.568823      4.194773
  C      -7.551231      1.926389      3.307319
  N      -8.756613      2.289234      2.963434
  C      -9.249311      3.437502      3.579030
  C     -10.557647      3.851165      3.277646
  C     -11.108748      4.984677      3.873012
  C     -10.356629      5.717722      4.801393
  C      -9.059202      5.332067      5.122764
  C      -8.468646      4.198756      4.512068
  C      -0.327106      2.035599      3.737988
  C       0.079885      0.591104      3.706025
  C      -0.593530     -0.479913      3.225544
  C      -1.848873     -0.480960      2.475481
  N      -2.133349      0.562032      1.680396
  C      -3.277037      0.502314      0.952524
  N      -4.163952     -0.473079      0.910838
  C      -3.920510     -1.537922      1.734389
  C      -4.855977     -2.598985      1.771206
  C      -4.661803     -3.663968      2.622961
  C      -3.532931     -3.705908      3.470325
  C      -2.598339     -2.689213      3.446486
  C      -2.760525     -1.589993      2.570078
  C      -3.389211     -0.107058      7.386582
  C      -4.483700      0.357006      8.304959
  C      -5.813544      0.430192      8.078108
  C      -6.539624     -0.081268      6.921744
  N      -5.960589     -1.035724      6.176536
  C      -6.676880     -1.536668      5.150190
  N      -7.922693     -1.250516      4.810742
  C      -8.537740     -0.272243      5.543157
  C      -9.858398      0.107201      5.208575
  C     -10.476715      1.140082      5.880960
  C      -9.796273      1.837563      6.902329
  C      -8.514018      1.475827      7.263890
  C      -7.860380      0.395574      6.610561
  H      -4.219983      5.653500      6.898268
  H      -4.523016      4.554100      8.257127
  H      -5.159999      2.739604      6.446797
  H      -6.323041      5.500321      5.726795
  H      -7.113098      1.027751      2.857152
  H     -11.124557      3.254225      2.562193
  H     -12.127372      5.290319      3.627063
  H     -10.791604      6.589190      5.284732
  H      -8.495191      5.893470      5.868896
  H       0.425703      2.648226      3.206061
  H      -1.282055      2.186060      3.228546
  H       1.010674      0.372349      4.242326
  H      -0.176011     -1.468004      3.436168
  H      -3.477282      1.377153      0.321655
  H      -5.733572     -2.530330      1.126431
  H      -5.393145     -4.473655      2.658358
  H      -3.406309     -4.543569      4.154849
  H      -1.745320     -2.723841      4.123085
  H      -3.034704     -1.112543      7.688531
  H      -3.762458     -0.206018      6.363125
  H      -4.126057      0.783330      9.248575
  H      -6.419889      0.922874      8.839756
  H      -6.158795     -2.285232      4.541736
  H     -10.346107     -0.416346      4.388466
  H     -11.484542      1.444964      5.603378
  H     -10.283607      2.684509      7.395032
  H      -7.995593      2.039647      8.038785
  N      -3.273530      2.009265      5.022659
  N      -4.141509      1.650769      4.192742
  H      -3.729391      1.393532      3.284625
  H      -5.761964      2.224242      4.294992
93
Coordinates from ORCA-job orca E -6255.479783446568
  N      -2.846157      4.030858      7.116151
  Mo     -2.063270      2.401475      6.267736
  N      -2.276303      0.831905      7.438204
  C      -1.372289      0.670459      8.576385
  C      -0.834353      2.027186      9.016953
  N      -0.481870      2.846434      7.828410
  C      -0.600085      4.303876      8.073038
  C      -2.066597      4.695484      8.156018
  C       0.826681      2.466575      7.242427
  C       0.856977      2.821399      5.767518
  N      -0.406091      2.448299      5.150986
  H      -2.141961      5.795171      8.061157
  H      -2.481682      4.455934      9.158073
  H      -0.131443      4.808704      7.218186
  H      -0.056177      4.601038      8.987917
  H       1.702025      2.288248      5.298350
  H       1.059245      3.895319      5.625466
  H       0.919677      1.380491      7.339301
  H       1.650135      2.935507      7.799891
  H      -1.894314      0.212623      9.434719
  H      -0.545699     -0.022290      8.316803
  H      -1.627583      2.562778      9.555658
  H       0.034197      1.927625      9.691840
  C      -4.229897      4.510440      7.167257
  C      -5.212941      3.764098      6.339249
  C      -6.210634      4.357406      5.618156
  C      -7.138364      3.697333      4.759402
  N      -6.757740      2.498459      4.144390
  C      -7.558854      1.872377      3.257425
  N      -8.763904      2.256994      2.917197
  C      -9.249732      3.404514      3.537792
  C     -10.558202      3.803251      3.252478
  C     -11.101911      4.937588      3.849709
  C     -10.341545      5.677768      4.767249
  C      -9.044138      5.281503      5.079775
  C      -8.461851      4.159069      4.463835
  C      -0.300735      2.022503      3.747014
  C       0.107208      0.582531      3.702422
  C      -0.580488     -0.463779      3.213159
  C      -1.835027     -0.436003      2.473988
  N      -2.098666      0.611429      1.697147
  C      -3.256281      0.576808      0.986240
  N      -4.169765     -0.384608      0.947463
  C      -3.928709     -1.462935      1.753729
  C      -4.869727     -2.523197      1.793810
  C      -4.649096     -3.612865      2.622665
  C      -3.496569     -3.676293      3.446645
  C      -2.569377     -2.655376      3.423687
  C      -2.751635     -1.537681      2.566266
  C      -3.378783     -0.136966      7.383675
  C      -4.468972      0.333956      8.311772
  C      -5.798004      0.439019      8.088335
  C      -6.547794     -0.039786      6.930409
  N      -6.002425     -1.001158      6.173257
  C      -6.754361     -1.501932      5.160974
  N      -8.005110     -1.203722      4.844929
  C      -8.583457     -0.210106      5.589110
  C      -9.907354      0.188732      5.282286
  C     -10.489615      1.236092      5.967658
  C      -9.769640      1.915290      6.979332
  C      -8.484405      1.528360      7.316413
  C      -7.866365      0.454248      6.643435
  H      -4.260490      5.574397      6.896151
  H      -4.540354      4.464855      8.228478
  H      -5.163121      2.680906      6.414614
  H      -6.325524      5.440404      5.678094
  H      -7.122409      0.978332      2.807858
  H     -11.132117      3.201162      2.543704
  H     -12.120334      5.244857      3.611755
  H     -10.768880      6.575188      5.246283
  H      -8.472161      5.846817      5.818182
  H       0.450381      2.643966      3.211903
  H      -1.259962      2.173223      3.237906
  H       1.025181      0.361355      4.235895
  H      -0.170577     -1.462298      3.403946
  H      -3.434987      1.450563      0.366606
  H      -5.756046     -2.441495      1.165058
  H      -5.372350     -4.426245      2.655080
  H      -3.345687     -4.534102      4.112535
  H      -1.693547     -2.703360      4.078769
  H      -3.024059     -1.158831      7.674646
  H      -3.758544     -0.219026      6.347497
  H      -4.105595      0.741239      9.263630
  H      -6.391663      0.932056      8.865505
  H      -6.264964     -2.267901      4.544658
  H     -10.427172     -0.333622      4.471243
  H     -11.500917      1.559054      5.710884
  H     -10.229002      2.752775      7.485908
  H      -7.935487      2.077045      8.085128
  N      -3.247714      1.939270      5.011302
  N      -4.119965      1.583182      4.175072
  H      -3.685895      1.289001      3.286289
  H      -5.748219      2.148607      4.246421
93
Coordinates from ORCA-job orca E -6255.481799655741
  N      -2.845152      4.047488      7.126193
  Mo     -2.073622      2.416594      6.273690
  N      -2.278889      0.846182      7.445683
  C      -1.368071      0.682125      8.577857
  C      -0.823321      2.036507      9.015803
  N      -0.476741      2.852252      7.825394
  C      -0.586225      4.308978      8.069254
  C      -2.051019      4.706103      8.161908
  C       0.825959      2.465043      7.234862
  C       0.847885      2.824668      5.756968
  N      -0.424683      2.456752      5.145195
  H      -2.119999      5.807082      8.068667
  H      -2.458724      4.466377      9.167039
  H      -0.120972      4.813039      7.211162
  H      -0.035383      4.603909      8.980962
  H       1.688255      2.286557      5.283927
  H       1.057964      3.902540      5.614319
  H       0.910422      1.374876      7.331559
  H       1.659498      2.927792      7.790771
  H      -1.885586      0.225137      9.439843
  H      -0.544985     -0.012117      8.312787
  H      -1.611722      2.573690      9.559753
  H       0.049960      1.934396      9.684577
  C      -4.227953      4.540243      7.186221
  C      -5.218037      3.790518      6.364407
  C      -6.220101      4.382681      5.654693
  C      -7.147762      3.720455      4.792328
  N      -6.762115      2.541336      4.171651
  C      -7.555629      1.909484      3.276693
  N      -8.757149      2.283554      2.929163
  C      -9.248097      3.429826      3.549600
  C     -10.553769      3.841869      3.249559
  C     -11.102742      4.979461      3.846724
  C     -10.350999      5.707765      4.777947
  C      -9.056471      5.311276      5.101314
  C      -8.468169      4.183685      4.486780
  C      -0.324079      2.022878      3.742936
  C       0.081649      0.582075      3.711518
  C      -0.597688     -0.477076      3.226194
  C      -1.847331     -0.464655      2.471755
  N      -2.116586      0.578091      1.676788
  C      -3.264182      0.531905      0.949508
  N      -4.163124     -0.434890      0.907887
  C      -3.926336     -1.503939      1.729720
  C      -4.868413     -2.560745      1.766377
  C      -4.675359     -3.631243      2.616213
  C      -3.543717     -3.681923      3.463089
  C      -2.605995     -2.668582      3.439736
  C      -2.765222     -1.566091      2.564238
  C      -3.375888     -0.124619      7.403923
  C      -4.468242      0.339169      8.322775
  C      -5.797143      0.420867      8.095112
  C      -6.529507     -0.077174      6.935133
  N      -5.964189     -1.033225      6.184029
  C      -6.692649     -1.530478      5.158724
  N      -7.938240     -1.235210      4.825164
  C      -8.538383     -0.252371      5.564284
  C      -9.858392      0.143836      5.237190
  C     -10.460789      1.185931      5.915997
  C      -9.765936      1.864204      6.940490
  C      -8.484580      1.483936      7.295137
  C      -7.846557      0.408859      6.631020
  H      -4.251958      5.610792      6.912648
  H      -4.537996      4.498849      8.254345
  H      -5.166942      2.703789      6.432423
  H      -6.333716      5.470314      5.720346
  H      -7.118276      1.013725      2.824836
  H     -11.121256      3.244855      2.532039
  H     -12.119271      5.288273      3.600664
  H     -10.783884      6.582469      5.262457
  H      -8.492816      5.867464      5.850394
  H       0.426634      2.635474      3.207530
  H      -1.280636      2.171654      3.233513
  H       1.011207      0.356849      4.251974
  H      -0.188536     -1.467580      3.434419
  H      -3.452218      1.406459      0.318161
  H      -5.744918     -2.486427      1.121481
  H      -5.408970     -4.438566      2.650430
  H      -3.417852     -4.523542      4.146464
  H      -1.750810     -2.708276      4.114912
  H      -3.017419     -1.126400      7.706553
  H      -3.752315     -0.225714      6.382509
  H      -4.110227      0.759658      9.269156
  H      -6.400670      0.911513      8.861578
  H      -6.185731     -2.283261      4.545397
  H     -10.357874     -0.371697      4.416081
  H     -11.468347      1.508030      5.642999
  H     -10.240799      2.706748      7.441307
  H      -7.953697      2.035537      8.071131
  N      -3.267082      1.968722      5.025173
  N      -4.129700      1.618726      4.183352
  H      -3.708433      1.347789      3.281847
  H      -5.768447      2.195956      4.265610
93
Coordinates from ORCA-job orca E -6255.470938849673
  N      -2.916353      3.966251      7.120455
  Mo     -2.090255      2.358197      6.283227
  N      -2.238413      0.792019      7.468686
  C      -1.314290      0.662634      8.595190
  C      -0.812628      2.036402      9.024825
  N      -0.500581      2.857356      7.830397
  C      -0.663065      4.308248      8.066345
  C      -2.143240      4.651240      8.155323
  C       0.814118      2.513492      7.241298
  C       0.815566      2.871874      5.758633
  N      -0.449060      2.452257      5.155119
  H      -2.250826      5.747690      8.058389
  H      -2.542572      4.399486      9.158095
  H      -0.215972      4.826869      7.206015
  H      -0.124663      4.627358      8.977648
  H       1.673898      2.363695      5.284489
  H       0.986166      3.960624      5.610412
  H       0.935039      1.423347      7.344096
  H       1.637688      3.007656      7.794396
  H      -1.810465      0.193213      9.463386
  H      -0.470764     -0.004870      8.327317
  H      -1.616824      2.547250      9.571086
  H       0.067489      1.966778      9.689458
  C      -4.317288      4.431677      7.168390
  C      -5.276991      3.694905      6.292033
  C      -6.296926      4.303621      5.629399
  C      -7.213464      3.668094      4.728970
  N      -6.815005      2.533452      4.056936
  C      -7.595265      1.936974      3.124486
  N      -8.796194      2.310735      2.784586
  C      -9.304381      3.416746      3.458616
  C     -10.614720      3.836835      3.171099
  C     -11.182023      4.934259      3.826252
  C     -10.441144      5.622876      4.795234
  C      -9.142140      5.229115      5.103861
  C      -8.537420      4.132095      4.438120
  C      -0.346678      2.020529      3.755642
  C       0.079388      0.581515      3.723670
  C      -0.583819     -0.490943      3.234320
  C      -1.831253     -0.481791      2.471736
  N      -2.102821      0.566208      1.672421
  C      -3.245969      0.525625      0.941641
  N      -4.144469     -0.433004      0.900560
  C      -3.916897     -1.502251      1.724530
  C      -4.869548     -2.545604      1.756111
  C      -4.698500     -3.611677      2.607645
  C      -3.577441     -3.671189      3.461607
  C      -2.623873     -2.673520      3.441435
  C      -2.760369     -1.574575      2.563626
  C      -3.314829     -0.201022      7.454405
  C      -4.393767      0.254444      8.387100
  C      -5.722696      0.362278      8.170176
  C      -6.469163     -0.079519      6.997928
  N      -5.939357     -1.035663      6.219167
  C      -6.666596     -1.444731      5.160889
  N      -7.882334     -1.063424      4.815613
  C      -8.447118     -0.079944      5.582556
  C      -9.729382      0.410576      5.240625
  C     -10.289488      1.459479      5.945757
  C      -9.587585      2.058387      7.010143
  C      -8.342456      1.587871      7.378551
  C      -7.750540      0.492189      6.690647
  H      -4.355718      5.522834      6.938640
  H      -4.655875      4.339377      8.234571
  H      -5.190691      2.601327      6.279023
  H      -6.442491      5.384600      5.777064
  H      -7.150918      1.069250      2.632825
  H     -11.171654      3.275655      2.421303
  H     -12.202951      5.244128      3.591207
  H     -10.886993      6.461876      5.323332
  H      -8.588262      5.753658      5.883491
  H       0.390952      2.644199      3.220294
  H      -1.305118      2.155741      3.250913
  H       1.006337      0.362922      4.275503
  H      -0.175131     -1.477135      3.450480
  H      -3.434487      1.405156      0.308139
  H      -5.742839     -2.462904      1.106218
  H      -5.444930     -4.407766      2.638845
  H      -3.472363     -4.508368      4.146682
  H      -1.779366     -2.721657      4.122620
  H      -2.937030     -1.185452      7.760966
  H      -3.705569     -0.320447      6.449294
  H      -4.021235      0.655128      9.334890
  H      -6.309646      0.852825      8.944005
  H      -6.187462     -2.194037      4.526971
  H     -10.230875     -0.035912      4.387337
  H     -11.264779      1.853145      5.660845
  H     -10.025215      2.920876      7.529566
  H      -7.802738      2.079161      8.184104
  N      -3.258821      1.856459      5.034487
  N      -4.088126      1.459264      4.188765
  H      -3.652000      1.174756      3.294405
  H      -5.757462      1.990481      4.234368
93
Coordinates from ORCA-job orca E -6255.478489873601
  N      -2.924221      3.933916      7.165349
  Mo     -2.090679      2.337981      6.308851
  N      -2.221125      0.765125      7.484607
  C      -1.284044      0.635290      8.601087
  C      -0.787539      2.011289      9.033313
  N      -0.494398      2.845291      7.840483
  C      -0.671742      4.294475      8.091304
  C      -2.154961      4.620978      8.200416
  C       0.817143      2.518494      7.230673
  C       0.800251      2.879470      5.751453
  N      -0.464271      2.452145      5.160284
  H      -2.277201      5.717134      8.113522
  H      -2.543192      4.356843      9.205574
  H      -0.240616      4.824286      7.230229
  H      -0.125851      4.612591      8.998592
  H       1.657823      2.383353      5.264297
  H       0.955463      3.966780      5.606044
  H       0.952980      1.432114      7.326240
  H       1.638344      3.020364      7.774061
  H      -1.768543      0.158422      9.472030
  H      -0.439295     -0.026076      8.321093
  H      -1.589091      2.513602      9.591214
  H       0.099449      1.944156      9.688656
  C      -4.329894      4.364070      7.216438
  C      -5.255139      3.624148      6.310500
  C      -6.284076      4.206088      5.635049
  C      -7.141427      3.549361      4.697215
  N      -6.675060      2.426081      4.028066
  C      -7.399018      1.817525      3.062428
  N      -8.602248      2.158335      2.684557
  C      -9.176899      3.233443      3.357003
  C     -10.490649      3.597502      3.032677
  C     -11.122404      4.657365      3.684225
  C     -10.442274      5.365929      4.683891
  C      -9.139465      5.018979      5.028801
  C      -8.472458      3.962047      4.370602
  C      -0.377768      2.040146      3.753946
  C       0.033074      0.599110      3.700215
  C      -0.656478     -0.448261      3.203530
  C      -1.911747     -0.404639      2.455983
  N      -2.167034      0.654800      1.678967
  C      -3.324203      0.645063      0.969905
  N      -4.246717     -0.298133      0.928845
  C      -4.024707     -1.385014      1.730665
  C      -4.988536     -2.421460      1.761521
  C      -4.808011     -3.509854      2.591919
  C      -3.669015     -3.596819      3.425682
  C      -2.709972     -2.603981      3.406038
  C      -2.854055     -1.486111      2.547337
  C      -3.305389     -0.223783      7.472588
  C      -4.368417      0.243406      8.425750
  C      -5.696463      0.390678      8.221365
  C      -6.465587     -0.007265      7.046540
  N      -5.975347     -0.974503      6.259020
  C      -6.721692     -1.351300      5.196052
  N      -7.924658     -0.925945      4.853793
  C      -8.449041      0.072268      5.630103
  C      -9.712946      0.610061      5.291244
  C     -10.229015      1.675872      6.002567
  C      -9.498730      2.242905      7.070006
  C      -8.271434      1.722888      7.436910
  C      -7.726426      0.613201      6.744136
  H      -4.398440      5.451270      7.009876
  H      -4.667006      4.236848      8.273026
  H      -5.119879      2.540417      6.262779
  H      -6.485464      5.271897      5.800180
  H      -6.902018      0.975107      2.579393
  H     -10.998988      3.023318      2.257721
  H     -12.146367      4.928327      3.420344
  H     -10.940916      6.190584      5.208396
  H      -8.631812      5.557273      5.832088
  H       0.356988      2.671286      3.214565
  H      -1.343522      2.186891      3.261555
  H       0.951802      0.364466      4.241885
  H      -0.263640     -1.448052      3.404553
  H      -3.498001      1.530525      0.353862
  H      -5.869779     -2.319217      1.127545
  H      -5.557001     -4.302295      2.620241
  H      -3.553569     -4.451896      4.094361
  H      -1.847217     -2.672080      4.069043
  H      -2.929804     -1.227598      7.763986
  H      -3.713632     -0.326076      6.458980
  H      -3.979111      0.626082      9.376316
  H      -6.263473      0.890004      9.009320
  H      -6.273172     -2.116717      4.555559
  H     -10.235378      0.184301      4.433213
  H     -11.189232      2.107410      5.719475
  H      -9.899398      3.113950      7.591320
  H      -7.708386      2.191267      8.243708
  N      -3.278315      1.844526      5.070112
  N      -4.136575      1.468549      4.235560
  H      -3.715888      1.193070      3.330816
  H      -5.790145      2.024174      4.326699
93
Coordinates from ORCA-job orca E -6255.471838487653
  N      -2.842261      4.052888      7.127346
  Mo     -2.069080      2.419702      6.279047
  N      -2.262098      0.854542      7.463669
  C      -1.341538      0.707930      8.589720
  C      -0.800569      2.067077      9.020510
  N      -0.462090      2.874362      7.822971
  C      -0.574448      4.332539      8.056025
  C      -2.039445      4.721274      8.157143
  C       0.838694      2.482375      7.233440
  C       0.855572      2.828486      5.749528
  N      -0.421638      2.452212      5.141543
  H      -2.114282      5.826195      8.061469
  H      -2.437535      4.480116      9.170906
  H      -0.115549      4.833886      7.191431
  H      -0.019880      4.636975      8.963721
  H       1.695722      2.287929      5.278740
  H       1.064263      3.909411      5.596631
  H       0.922672      1.389887      7.341938
  H       1.676156      2.953502      7.785006
  H      -1.848543      0.250170      9.457294
  H      -0.515426      0.020571      8.322302
  H      -1.585662      2.605454      9.567689
  H       0.077108      1.969928      9.684207
  C      -4.224563      4.548652      7.209064
  C      -5.228621      3.822472      6.386374
  C      -6.243109      4.422696      5.707970
  C      -7.181251      3.763810      4.855371
  N      -6.837860      2.543207      4.308806
  C      -7.627813      1.908163      3.411445
  N      -8.794375      2.323046      2.997937
  C      -9.256593      3.512954      3.563593
  C     -10.537876      3.966993      3.213965
  C     -11.060592      5.135602      3.764450
  C     -10.302306      5.869417      4.685367
  C      -9.031013      5.443016      5.053268
  C      -8.473752      4.268580      4.498356
  C      -0.326535      2.022902      3.736244
  C       0.034989      0.567695      3.715031
  C      -0.667938     -0.483606      3.226043
  C      -1.909921     -0.451296      2.451454
  N      -2.142624      0.586155      1.634844
  C      -3.290994      0.565329      0.910030
  N      -4.222925     -0.371763      0.889886
  C      -4.024325     -1.435526      1.728561
  C      -5.002780     -2.459904      1.782334
  C      -4.850154     -3.521375      2.648636
  C      -3.722168     -3.594782      3.497680
  C      -2.747948     -2.614017      3.457493
  C      -2.866652     -1.522170      2.562712
  C      -3.348043     -0.130029      7.463248
  C      -4.447187      0.315793      8.386316
  C      -5.774461      0.357534      8.146456
  C      -6.465166     -0.199935      6.988614
  N      -5.856746     -1.179790      6.304049
  C      -6.536812     -1.732574      5.276955
  N      -7.777552     -1.477773      4.891803
  C      -8.422699     -0.478018      5.564214
  C      -9.737772     -0.132533      5.177069
  C     -10.380624      0.926667      5.779020
  C      -9.731774      1.682881      6.781867
  C      -8.457662      1.352431      7.197088
  C      -7.780508      0.248326      6.617634
  H      -4.243908      5.626998      6.964180
  H      -4.528135      4.481887      8.278697
  H      -5.164646      2.738125      6.406156
  H      -6.355006      5.501743      5.786916
  H      -7.217778      0.969208      3.016086
  H     -11.109458      3.368318      2.501301
  H     -12.059374      5.470493      3.483069
  H     -10.712989      6.769381      5.127202
  H      -8.465057      6.004822      5.795992
  H       0.443054      2.618171      3.207040
  H      -1.275322      2.196160      3.220111
  H       0.941257      0.319478      4.284045
  H      -0.294462     -1.485628      3.463903
  H      -3.452951      1.436645      0.263536
  H      -5.875855     -2.367636      1.135106
  H      -5.612423     -4.303497      2.694026
  H      -3.627346     -4.428252      4.194840
  H      -1.893531     -2.671761      4.133161
  H      -2.953762     -1.119335      7.788331
  H      -3.739971     -0.267496      6.445614
  H      -4.102592      0.752809      9.331210
  H      -6.405199      0.847952      8.893175
  H      -5.991537     -2.500816      4.713990
  H     -10.198838     -0.699352      4.367525
  H     -11.381635      1.209737      5.455346
  H     -10.235073      2.551620      7.210821
  H      -7.958262      1.963840      7.951619
  N      -3.247667      2.013684      5.006568
  N      -4.099558      1.685923      4.142960
  H      -3.656319      1.400531      3.264677
  H      -5.713071      2.349445      4.141197
93
Coordinates from ORCA-job orca E -6255.480456382269
  N      -2.913533      3.988455      7.160522
  Mo     -2.114498      2.375198      6.300749
  N      -2.242294      0.807184      7.484449
  C      -1.294685      0.679195      8.592191
  C      -0.781384      2.051031      9.012663
  N      -0.493344      2.874952      7.811506
  C      -0.649196      4.326116      8.056209
  C      -2.123881      4.669885      8.181181
  C       0.806972      2.535874      7.187628
  C       0.774517      2.888843      5.708314
  N      -0.497456      2.465361      5.135282
  H      -2.234916      5.765793      8.090903
  H      -2.502315      4.414860      9.191717
  H      -0.222574      4.845826      7.187692
  H      -0.088859      4.641646      8.954721
  H       1.622395      2.382247      5.214113
  H       0.935253      3.972686      5.553646
  H       0.936644      1.451092      7.287703
  H       1.636694      3.034051      7.716488
  H      -1.771034      0.205886      9.468829
  H      -0.454746      0.014473      8.304584
  H      -1.570603      2.564469      9.577745
  H       0.112837      1.977481      9.657344
  C      -4.303915      4.452993      7.246034
  C      -5.275447      3.756052      6.361343
  C      -6.272184      4.396130      5.688704
  C      -7.169385      3.786817      4.763831
  N      -6.790799      2.604600      4.139978
  C      -7.576631      2.011741      3.210915
  N      -8.750659      2.436599      2.824300
  C      -9.233722      3.579289      3.452871
  C     -10.529509      4.013647      3.143164
  C     -11.082425      5.128284      3.777249
  C     -10.338274      5.825239      4.738025
  C      -9.052627      5.406965      5.066822
  C      -8.467454      4.289566      4.430799
  C      -0.418039      2.034453      3.733031
  C       0.018445      0.600169      3.702949
  C      -0.641775     -0.473696      3.225284
  C      -1.892958     -0.483542      2.474783
  N      -2.183256      0.554532      1.680232
  C      -3.336027      0.491242      0.963195
  N      -4.217173     -0.490977      0.923898
  C      -3.955244     -1.559323      1.739323
  C      -4.871476     -2.637796      1.769595
  C      -4.653135     -3.707020      2.615444
  C      -3.525400     -3.731338      3.468491
  C      -2.612580     -2.696691      3.450792
  C      -2.791845     -1.599431      2.572849
  C      -3.315325     -0.194333      7.481075
  C      -4.412325      0.240168      8.410128
  C      -5.740453      0.327358      8.174275
  C      -6.460206     -0.141871      6.993917
  N      -5.894773     -1.104434      6.250447
  C      -6.596791     -1.571198      5.193108
  N      -7.822083     -1.246066      4.823006
  C      -8.428055     -0.263814      5.561164
  C      -9.730929      0.155265      5.200296
  C     -10.331815      1.208904      5.862264
  C      -9.652063      1.878087      6.901958
  C      -8.392397      1.467506      7.300293
  C      -7.757429      0.376012      6.655929
  H      -4.334678      5.540328      7.043135
  H      -4.624999      4.338305      8.307459
  H      -5.197559      2.666857      6.313752
  H      -6.402341      5.475962      5.838457
  H      -7.175361      1.091108      2.783381
  H     -11.091505      3.445565      2.399128
  H     -12.093613      5.453009      3.527411
  H     -10.771533      6.692314      5.243924
  H      -8.498221      5.933152      5.844408
  H       0.308145      2.662091      3.182383
  H      -1.386237      2.165031      3.240851
  H       0.947127      0.396602      4.250700
  H      -0.218613     -1.455257      3.440510
  H      -3.545810      1.367127      0.342482
  H      -5.747556     -2.582937      1.122196
  H      -5.365676     -4.532312      2.643051
  H      -3.382938     -4.570465      4.151569
  H      -1.762029     -2.714310      4.131810
  H      -2.917471     -1.179932      7.782310
  H      -3.709186     -0.317484      6.470515
  H      -4.059744      0.640144      9.366862
  H      -6.351924      0.804382      8.942287
  H      -6.087193     -2.326312      4.587224
  H     -10.212915     -0.344888      4.360066
  H     -11.321178      1.555917      5.555001
  H     -10.118634      2.744200      7.369490
  H      -7.871880      2.012027      8.089585
  N      -3.322597      1.886711      5.079944
  N      -4.201293      1.523251      4.261259
  H      -3.801116      1.240701      3.351392
  H      -5.857311      2.096253      4.371438
93
Coordinates from ORCA-job orca E -6255.480987249086
  N      -2.913691      3.987353      7.154833
  Mo     -2.106521      2.380474      6.292604
  N      -2.244231      0.808163      7.468421
  C      -1.306399      0.669320      8.582370
  C      -0.794062      2.040649      9.012038
  N      -0.493456      2.868072      7.816249
  C      -0.646427      4.319556      8.062800
  C      -2.122869      4.665251      8.183906
  C       0.809700      2.523115      7.201919
  C       0.789850      2.883555      5.721096
  N      -0.483009      2.468821      5.133416
  H      -2.230268      5.764823      8.098487
  H      -2.505248      4.405851      9.194736
  H      -0.215982      4.840854      7.195797
  H      -0.087594      4.632715      8.964351
  H       1.638556      2.373002      5.232895
  H       0.960859      3.969547      5.571038
  H       0.930563      1.433885      7.297984
  H       1.640558      3.015156      7.742403
  H      -1.791320      0.195541      9.454350
  H      -0.468311      0.001500      8.298885
  H      -1.587412      2.554301      9.571085
  H       0.093716      1.963456      9.665193
  C      -4.316264      4.420939      7.251467
  C      -5.273866      3.696682      6.366976
  C      -6.307433      4.307770      5.720801
  C      -7.195073      3.687724      4.787569
  N      -6.784049      2.544528      4.118228
  C      -7.547068      1.964340      3.160494
  N      -8.723992      2.371476      2.771804
  C      -9.240714      3.481494      3.437447
  C     -10.533136      3.916007      3.108424
  C     -11.113238      5.003711      3.761952
  C     -10.400661      5.672695      4.765878
  C      -9.116854      5.262530      5.111495
  C      -8.501871      4.172135      4.454109
  C      -0.392892      2.033864      3.733242
  C       0.037566      0.597569      3.716020
  C      -0.621620     -0.480334      3.238425
  C      -1.870413     -0.495304      2.478178
  N      -2.159473      0.541863      1.681508
  C      -3.307475      0.474607      0.960470
  N      -4.184473     -0.510539      0.917291
  C      -3.924536     -1.579247      1.731844
  C      -4.837772     -2.660974      1.754966
  C      -4.621537     -3.732643      2.596097
  C      -3.495138     -3.758018      3.450013
  C      -2.584212     -2.719934      3.439332
  C      -2.765903     -1.616946      2.569333
  C      -3.321257     -0.184137      7.437267
  C      -4.407687      0.260615      8.374814
  C      -5.736131      0.367171      8.151658
  C      -6.474984     -0.068538      6.970887
  N      -5.946253     -1.030409      6.202294
  C      -6.676586     -1.453800      5.146037
  N      -7.899640     -1.088878      4.803695
  C      -8.467700     -0.107252      5.569486
  C      -9.764768      0.352495      5.241878
  C     -10.328389      1.398443      5.944042
  C      -9.615550      2.024685      6.990452
  C      -8.357678      1.580513      7.348654
  C      -7.762989      0.489135      6.664719
  H      -4.385251      5.509546      7.052427
  H      -4.620014      4.293218      8.318148
  H      -5.156300      2.613221      6.300308
  H      -6.479897      5.372698      5.901807
  H      -7.107234      1.079887      2.692431
  H     -11.068561      3.368717      2.331548
  H     -12.122133      5.324876      3.497190
  H     -10.858764      6.512208      5.292522
  H      -8.586019      5.772111      5.917279
  H       0.340095      2.660119      3.187666
  H      -1.356912      2.161062      3.232038
  H       0.958993      0.394350      4.270969
  H      -0.201332     -1.463665      3.466196
  H      -3.515478      1.347015      0.332760
  H      -5.712623     -2.605912      1.106089
  H      -5.333451     -4.559839      2.618063
  H      -3.352362     -4.600511      4.127908
  H      -1.731604     -2.741568      4.117742
  H      -2.942953     -1.186876      7.727664
  H      -3.709046     -0.282241      6.416123
  H      -4.043726      0.650429      9.332658
  H      -6.333466      0.842961      8.932385
  H      -6.193516     -2.203321      4.512078
  H     -10.275773     -0.116300      4.400357
  H     -11.315292      1.770297      5.669217
  H     -10.055815      2.884553      7.499036
  H      -7.810914      2.092803      8.143036
  N      -3.314055      1.908815      5.067421
  N      -4.192945      1.553163      4.245528
  H      -3.785313      1.266295      3.341342
  H      -5.827615      2.240722      4.305882
93
Coordinates from ORCA-job orca E -6255.481742199713
  N      -2.941126      3.960109      7.148184
  Mo     -2.115188      2.356878      6.291595
  N      -2.238456      0.790086      7.477949
  C      -1.297798      0.667849      8.590280
  C      -0.799583      2.046003      9.014491
  N      -0.507295      2.870510      7.815048
  C      -0.676206      4.322165      8.054943
  C      -2.155735      4.650627      8.175833
  C       0.800538      2.534996      7.205634
  C       0.780542      2.882704      5.722434
  N      -0.487736      2.452083      5.134597
  H      -2.277001      5.750893      8.089441
  H      -2.533611      4.387027      9.190138
  H      -0.251101      4.844635      7.185839
  H      -0.121128      4.645935      8.955487
  H       1.635138      2.377486      5.238840
  H       0.940654      3.969858      5.565515
  H       0.933784      1.447751      7.310791
  H       1.624414      3.041685      7.744279
  H      -1.776612      0.192753      9.464697
  H      -0.453134      0.008238      8.308988
  H      -1.596647      2.555055      9.572246
  H       0.089174      1.979686      9.667263
  C      -4.348661      4.370852      7.266737
  C      -5.306662      3.665084      6.373076
  C      -6.361505      4.273662      5.759314
  C      -7.223143      3.670073      4.795504
  N      -6.768541      2.559648      4.101173
  C      -7.493422      1.988889      3.107885
  N      -8.676271      2.373485      2.713411
  C      -9.240298      3.444428      3.408730
  C     -10.538934      3.851384      3.068592
  C     -11.161242      4.901016      3.742075
  C     -10.487512      5.557103      4.780710
  C      -9.200351      5.172425      5.140680
  C      -8.540652      4.124317      4.460104
  C      -0.393657      2.018709      3.732552
  C       0.025527      0.579364      3.717977
  C      -0.640041     -0.495860      3.237118
  C      -1.883916     -0.506203      2.466657
  N      -2.158921      0.528132      1.662399
  C      -3.304589      0.465923      0.936835
  N      -4.189818     -0.514319      0.895110
  C      -3.941596     -1.582049      1.714684
  C      -4.860620     -2.660618      1.736229
  C      -4.653989     -3.731780      2.580937
  C      -3.531566     -3.760106      3.440904
  C      -2.616026     -2.724676      3.432677
  C      -2.787652     -1.622975      2.557861
  C      -3.309546     -0.208981      7.469650
  C      -4.382720      0.228815      8.426824
  C      -5.708001      0.360492      8.205938
  C      -6.442132     -0.028991      7.006385
  N      -5.920407     -0.979056      6.219379
  C      -6.641007     -1.354192      5.138431
  N      -7.849625     -0.949356      4.784608
  C      -8.408145      0.023560      5.566405
  C      -9.684515      0.527129      5.223582
  C     -10.235236      1.564588      5.945155
  C      -9.530395      2.138144      7.028572
  C      -8.291722      1.653002      7.397743
  C      -7.710827      0.569103      6.692374
  H      -4.433077      5.462132      7.105021
  H      -4.639730      4.203756      8.329245
  H      -5.162479      2.592975      6.259294
  H      -6.562380      5.320586      5.982618
  H      -7.014037      1.137435      2.607794
  H     -11.043399      3.314073      2.263313
  H     -12.172555      5.202368      3.466215
  H     -10.976584      6.366948      5.319085
  H      -8.699626      5.673186      5.970054
  H       0.343892      2.642333      3.188701
  H      -1.355635      2.149862      3.227623
  H       0.939165      0.370702      4.284805
  H      -0.228814     -1.483052      3.473671
  H      -3.502159      1.336410      0.302688
  H      -5.730876     -2.603995      1.081538
  H      -5.368825     -4.557487      2.599606
  H      -3.394922     -4.602694      4.121035
  H      -1.765184     -2.748627      4.115200
  H      -2.914906     -1.210563      7.757959
  H      -3.717662     -0.313288      6.453131
  H      -4.010001      0.594676      9.391412
  H      -6.301869      0.829148      8.995565
  H      -6.163098     -2.098723      4.491540
  H     -10.190085      0.096345      4.357562
  H     -11.206937      1.968229      5.661763
  H      -9.961722      2.987976      7.559279
  H      -7.747793      2.126900      8.217836
  N      -3.298975      1.876262      5.047342
  N      -4.157310      1.506084      4.206568
  H      -3.717680      1.209449      3.325304
  H      -5.786269      2.185249      4.179663
93
Coordinates from ORCA-job orca E -6255.481791146457
  N      -2.909171      3.989867      7.140652
  Mo     -2.098976      2.364392      6.313759
  N      -2.222476      0.816726      7.523699
  C      -1.278596      0.715904      8.637457
  C      -0.775611      2.098193      9.035389
  N      -0.483424      2.898381      7.820216
  C      -0.645317      4.354674      8.032689
  C      -2.122629      4.696005      8.146700
  C       0.820732      2.548517      7.209551
  C       0.792277      2.873163      5.723179
  N      -0.479121      2.438832      5.155434
  H      -2.239898      5.788654      8.033621
  H      -2.501422      4.459972      9.160883
  H      -0.218639      4.856726      7.153803
  H      -0.088060      4.692230      8.925076
  H       1.642116      2.359615      5.239627
  H       0.951421      3.954817      5.549518
  H       0.952605      1.465775      7.332566
  H       1.648300      3.059729      7.730812
  H      -1.754635      0.254207      9.520529
  H      -0.432291      0.053000      8.364499
  H      -1.570482      2.619008      9.585431
  H       0.115084      2.040432      9.686700
  C      -4.310960      4.430852      7.231958
  C      -5.271466      3.734026      6.332096
  C      -6.293144      4.362859      5.683023
  C      -7.182547      3.749616      4.751527
  N      -6.787519      2.582194      4.111187
  C      -7.558253      1.986205      3.174200
  N      -8.741764      2.387145      2.795729
  C      -9.244076      3.515734      3.434894
  C     -10.541137      3.941419      3.114500
  C     -11.108766      5.050777      3.745212
  C     -10.381372      5.745568      4.720678
  C      -9.095636      5.336611      5.061524
  C      -8.490432      4.231187      4.420924
  C      -0.403216      1.989363      3.759275
  C       0.002154      0.545545      3.744751
  C      -0.681755     -0.512190      3.263527
  C      -1.919097     -0.480480      2.489604
  N      -2.160182      0.570095      1.693323
  C      -3.299672      0.549803      0.953693
  N      -4.211776     -0.400538      0.892796
  C      -4.002356     -1.480492      1.707864
  C      -4.955428     -2.526147      1.712529
  C      -4.795193     -3.603345      2.559762
  C      -3.688817     -3.669937      3.437040
  C      -2.738697     -2.669399      3.442968
  C      -2.859202     -1.564047      2.566115
  C      -3.275684     -0.206380      7.526291
  C      -4.377496      0.226316      8.446536
  C      -5.703787      0.308489      8.202258
  C      -6.415231     -0.154753      7.013783
  N      -5.848098     -1.110286      6.263544
  C      -6.540977     -1.556107      5.191857
  N      -7.760537     -1.219409      4.814700
  C      -8.369563     -0.245187      5.560634
  C      -9.666262      0.188140      5.193279
  C     -10.271853      1.229145      5.872465
  C      -9.602254      1.871778      6.934931
  C      -8.343663      1.455375      7.327955
  C      -7.706367      0.373947      6.669782
  H      -4.359985      5.523772      7.051746
  H      -4.629743      4.288150      8.292933
  H      -5.174494      2.648762      6.266213
  H      -6.454955      5.434551      5.866216
  H      -7.127777      1.089949      2.724823
  H     -11.089963      3.374758      2.360496
  H     -12.119498      5.370189      3.485224
  H     -10.826551      6.606770      5.226044
  H      -8.553682      5.866964      5.845375
  H       0.331545      2.599069      3.200620
  H      -1.368641      2.130060      3.265476
  H       0.917264      0.321816      4.307860
  H      -0.294134     -1.504859      3.490540
  H      -3.467813      1.435501      0.332414
  H      -5.814746     -2.438521      1.046175
  H      -5.536766     -4.403022      2.567604
  H      -3.592057     -4.515281      4.119161
  H      -1.905076     -2.719834      4.141864
  H      -2.863481     -1.177555      7.847954
  H      -3.662709     -0.354088      6.518171
  H      -4.031825      0.624294      9.406378
  H      -6.320964      0.780006      8.967610
  H      -6.029930     -2.306024      4.581304
  H     -10.142300     -0.294593      4.340681
  H     -11.259516      1.582142      5.567507
  H     -10.075732      2.723349      7.426030
  H      -7.827120      1.984477      8.125429
  N      -3.292571      1.857808      5.086212
  N      -4.163613      1.491814      4.262223
  H      -3.753482      1.171530      3.367528
  H      -5.773370      2.205571      4.273607
93
Coordinates from ORCA-job orca E -6255.481652331901
  N      -2.871941      4.052222      7.159603
  Mo     -2.103301      2.411942      6.318648
  N      -2.244109      0.861529      7.523268
  C      -1.297192      0.738582      8.631514
  C      -0.765651      2.110124      9.029955
  N      -0.465465      2.907688      7.814281
  C      -0.592533      4.366403      8.032180
  C      -2.059640      4.740305      8.160414
  C       0.825886      2.533436      7.191936
  C       0.793342      2.862840      5.706596
  N      -0.490268      2.455528      5.144484
  H      -2.151517      5.837437      8.049981
  H      -2.434888      4.511725      9.180070
  H      -0.162668      4.860630      7.150172
  H      -0.019230      4.689476      8.920183
  H       1.628717      2.332124      5.216593
  H       0.974807      3.941329      5.534172
  H       0.936098      1.447543      7.309561
  H       1.667088      3.025988      7.709772
  H      -1.776124      0.282236      9.515687
  H      -0.465264      0.061055      8.351045
  H      -1.546620      2.645351      9.586109
  H       0.127489      2.033340      9.675758
  C      -4.258334      4.529461      7.263798
  C      -5.243862      3.832794      6.395708
  C      -6.256938      4.461135      5.731997
  C      -7.162319      3.833657      4.827442
  N      -6.790564      2.637910      4.225798
  C      -7.570484      2.026825      3.305734
  N      -8.743066      2.440954      2.907472
  C      -9.222017      3.603443      3.506126
  C     -10.506151      4.047968      3.162721
  C     -11.051194      5.189815      3.751929
  C     -10.313868      5.898613      4.709651
  C      -9.039539      5.472914      5.071487
  C      -8.457408      4.333610      4.473193
  C      -0.424589      1.997936      3.749214
  C      -0.024731      0.553422      3.743563
  C      -0.705984     -0.509270      3.267782
  C      -1.942768     -0.494509      2.492124
  N      -2.194410      0.548409      1.691967
  C      -3.332363      0.508644      0.950789
  N      -4.230568     -0.457159      0.889820
  C      -4.007349     -1.531539      1.708253
  C      -4.943301     -2.593979      1.714002
  C      -4.766856     -3.667198      2.564359
  C      -3.660051     -3.713398      3.443807
  C      -2.727377     -2.695652      3.449063
  C      -2.865942     -1.593256      2.569701
  C      -3.299700     -0.158321      7.504291
  C      -4.420284      0.272408      8.405874
  C      -5.745262      0.322518      8.143350
  C      -6.430658     -0.191875      6.959697
  N      -5.825343     -1.146793      6.240072
  C      -6.500588     -1.656287      5.184560
  N      -7.736100     -1.386779      4.801962
  C      -8.385627     -0.418635      5.519249
  C      -9.705799     -0.065052      5.150132
  C     -10.357615      0.963669      5.801820
  C      -9.711978      1.674383      6.836993
  C      -8.431207      1.335855      7.232170
  C      -7.745528      0.267909      6.602990
  H      -4.287941      5.616526      7.060953
  H      -4.560431      4.416770      8.330745
  H      -5.175141      2.746718      6.371169
  H      -6.393372      5.538624      5.874292
  H      -7.154730      1.107109      2.886242
  H     -11.063367      3.468172      2.424229
  H     -12.052603      5.522406      3.475118
  H     -10.743171      6.783323      5.185327
  H      -8.490127      6.015637      5.841473
  H       0.313514      2.600453      3.185289
  H      -1.391187      2.139893      3.256634
  H       0.890856      0.334285      4.305088
  H      -0.311160     -1.499929      3.501273
  H      -3.511172      1.388325      0.325588
  H      -5.802721     -2.521980      1.046408
  H      -5.495419     -4.479194      2.573689
  H      -3.549778     -4.555813      4.129050
  H      -1.892219     -2.730935      4.148992
  H      -2.893578     -1.135365      7.831628
  H      -3.667998     -0.301698      6.484037
  H      -4.095653      0.685242      9.367665
  H      -6.384717      0.787134      8.896717
  H      -5.956723     -2.400780      4.594302
  H     -10.164453     -0.599741      4.317527
  H     -11.364377      1.254686      5.495321
  H     -10.223311      2.514561      7.305659
  H      -7.936444      1.916109      8.010032
  N      -3.319211      1.926183      5.104676
  N      -4.203299      1.565870      4.287778
  H      -3.802203      1.241085      3.393481
  H      -5.851137      2.232777      4.328901
93
Coordinates from ORCA-job orca E -6255.482847425184
  N      -2.933195      3.981640      7.167701
  Mo     -2.117672      2.371615      6.314975
  N      -2.228635      0.807190      7.503481
  C      -1.278790      0.686678      8.608438
  C      -0.777742      2.066082      9.024863
  N      -0.495738      2.888917      7.821506
  C      -0.662586      4.340661      8.058816
  C      -2.140919      4.674314      8.186408
  C       0.806163      2.553878      7.198752
  C       0.769506      2.897133      5.713979
  N      -0.504632      2.463542      5.142528
  H      -2.258466      5.772869      8.092826
  H      -2.515128      4.419658      9.202579
  H      -0.242881      4.859167      7.184763
  H      -0.100455      4.666891      8.953773
  H       1.618657      2.390230      5.222658
  H       0.927309      3.983524      5.551040
  H       0.942129      1.467307      7.305931
  H       1.635432      3.062867      7.726341
  H      -1.749248      0.212250      9.487957
  H      -0.435447      0.027428      8.320454
  H      -1.571077      2.575507      9.587833
  H       0.115963      2.001188      9.671190
  C      -4.338052      4.409081      7.273302
  C      -5.289807      3.704389      6.370235
  C      -6.332140      4.313014      5.733488
  C      -7.207183      3.696164      4.788214
  N      -6.786247      2.556410      4.119330
  C      -7.521621      1.985543      3.135968
  N      -8.695802      2.386480      2.733103
  C      -9.232311      3.483778      3.405400
  C     -10.520568      3.914479      3.055089
  C     -11.116842      4.995964      3.702193
  C     -10.425493      5.662152      4.722855
  C      -9.147094      5.255213      5.091155
  C      -8.514562      4.171769      4.439555
  C      -0.427488      2.021155      3.743565
  C      -0.009656      0.580690      3.730250
  C      -0.674213     -0.494064      3.248830
  C      -1.917353     -0.501899      2.478518
  N      -2.198864      0.540266      1.685277
  C      -3.343450      0.480658      0.958247
  N      -4.221385     -0.503694      0.902729
  C      -3.967824     -1.579204      1.710409
  C      -4.879335     -2.663361      1.715341
  C      -4.665848     -3.744587      2.544866
  C      -3.546581     -3.775761      3.408298
  C      -2.639629     -2.733834      3.418101
  C      -2.815401     -1.623313      2.556185
  C      -3.284105     -0.209901      7.482395
  C      -4.372755      0.216281      8.426074
  C      -5.700049      0.326081      8.197418
  C      -6.430262     -0.085889      7.001787
  N      -5.896576     -1.032750      6.219191
  C      -6.612511     -1.425920      5.141664
  N      -7.826780     -1.042409      4.787523
  C      -8.400022     -0.074317      5.565550
  C      -9.685574      0.406574      5.222820
  C     -10.253443      1.439307      5.939537
  C      -9.556941      2.030287      7.017595
  C      -8.311175      1.564699      7.388183
  C      -7.710466      0.487910      6.687422
  H      -4.408562      5.502284      7.106036
  H      -4.642674      4.248826      8.334931
  H      -5.161154      2.626292      6.285555
  H      -6.522949      5.368864      5.936858
  H      -7.053214      1.124290      2.648051
  H     -11.038354      3.370832      2.263534
  H     -12.121035      5.315730      3.419232
  H     -10.894575      6.498573      5.242462
  H      -8.633668      5.765536      5.907449
  H       0.304502      2.640222      3.188296
  H      -1.394343      2.152391      3.248851
  H       0.903713      0.372011      4.296497
  H      -0.263931     -1.480618      3.483624
  H      -3.543916      1.356102      0.331428
  H      -5.748615     -2.603906      1.059586
  H      -5.374914     -4.574787      2.551027
  H      -3.407150     -4.625080      4.078580
  H      -1.792681     -2.759725      4.104225
  H      -2.879146     -1.202098      7.777759
  H      -3.677526     -0.322492      6.463886
  H      -4.012976      0.587639      9.392984
  H      -6.302304      0.787871      8.983376
  H      -6.122716     -2.162962      4.497083
  H     -10.183556     -0.035602      4.359104
  H     -11.231318      1.826681      5.654774
  H     -10.000951      2.877364      7.544827
  H      -7.775999      2.050819      8.204557
  N      -3.319522      1.874975      5.094369
  N      -4.192985      1.500854      4.273697
  H      -3.778130      1.182010      3.385702
  H      -5.820467      2.188954      4.287122
93
Coordinates from ORCA-job orca E -6255.482952850025
  N      -2.929107      3.988772      7.162263
  Mo     -2.113380      2.369857      6.325360
  N      -2.217417      0.817536      7.530907
  C      -1.265812      0.716024      8.636503
  C      -0.769104      2.101173      9.035762
  N      -0.489441      2.908076      7.821855
  C      -0.658037      4.362764      8.041207
  C      -2.136573      4.695467      8.168225
  C       0.811801      2.565985      7.201064
  C       0.772161      2.891326      5.713801
  N      -0.502486      2.452492      5.151778
  H      -2.258353      5.790974      8.061119
  H      -2.507004      4.452785      9.187257
  H      -0.240878      4.870879      7.160461
  H      -0.095089      4.700520      8.930821
  H       1.620351      2.380202      5.224987
  H       0.927654      3.974855      5.539350
  H       0.949719      1.482317      7.321591
  H       1.640765      3.081862      7.719107
  H      -1.733304      0.249701      9.521873
  H      -0.419094      0.057618      8.355559
  H      -1.563490      2.615865      9.592380
  H       0.125206      2.046359      9.682181
  C      -4.333798      4.418216      7.266968
  C      -5.291997      3.722613      6.364571
  C      -6.319172      4.344282      5.715586
  C      -7.195170      3.734160      4.769508
  N      -6.788041      2.575408      4.122487
  C      -7.525924      2.001543      3.144476
  N      -8.695023      2.411382      2.733805
  C      -9.218165      3.526701      3.384867
  C     -10.501207      3.965133      3.026438
  C     -11.084615      5.066371      3.653156
  C     -10.387229      5.741128      4.664093
  C      -9.115661      5.322008      5.042842
  C      -8.494354      4.222362      4.408599
  C      -0.433165      2.004147      3.754082
  C      -0.028911      0.560157      3.740879
  C      -0.705576     -0.502996      3.254564
  C      -1.941044     -0.486454      2.474246
  N      -2.192681      0.560175      1.677051
  C      -3.332619      0.525865      0.940000
  N      -4.236491     -0.434633      0.884243
  C      -4.014762     -1.512690      1.698252
  C      -4.956839     -2.569991      1.706358
  C      -4.776987     -3.651252      2.544605
  C      -3.662088     -3.709326      3.412445
  C      -2.725842     -2.694231      3.419101
  C      -2.866983     -1.584399      2.549804
  C      -3.256078     -0.218535      7.522748
  C      -4.354994      0.197240      8.456966
  C      -5.682515      0.279677      8.222684
  C      -6.400237     -0.160445      7.029968
  N      -5.843548     -1.103320      6.258649
  C      -6.546492     -1.522322      5.181844
  N      -7.766416     -1.167378      4.818189
  C      -8.362371     -0.202436      5.584272
  C      -9.653923      0.253802      5.228403
  C     -10.245103      1.283623      5.932660
  C      -9.567856      1.891958      7.012941
  C      -8.315312      1.452030      7.394292
  C      -7.689772      0.383703      6.704668
  H      -4.395740      5.511503      7.100842
  H      -4.641259      4.259342      8.327608
  H      -5.181637      2.641493      6.290356
  H      -6.491786      5.407791      5.905810
  H      -7.071514      1.121885      2.678901
  H     -11.024769      3.414300      2.243162
  H     -12.083720      5.394862      3.362681
  H     -10.845231      6.594787      5.166861
  H      -8.598151      5.839218      5.851785
  H       0.300234      2.615077      3.192540
  H      -1.400935      2.143042      3.263116
  H       0.880530      0.339875      4.311376
  H      -0.312541     -1.494922      3.489116
  H      -3.508178      1.405375      0.311995
  H      -5.821500     -2.489832      1.046513
  H      -5.508691     -4.461003      2.552890
  H      -3.548820     -4.558354      4.088306
  H      -1.883853     -2.739124      4.110102
  H      -2.831999     -1.194353      7.834904
  H      -3.645467     -0.356973      6.508361
  H      -4.005485      0.582735      9.421613
  H      -6.295961      0.738673      9.000889
  H      -6.041330     -2.260519      4.550256
  H     -10.137806     -0.203987      4.365013
  H     -11.228629      1.652476      5.638072
  H     -10.031985      2.731627      7.532554
  H      -7.794297      1.951811      8.210747
  N      -3.310145      1.859227      5.104222
  N      -4.180377      1.481411      4.282620
  H      -3.762652      1.152200      3.398941
  H      -5.800413      2.183506      4.273054
93
Coordinates from ORCA-job orca E -6255.483172217214
  N      -2.931816      3.993214      7.174883
  Mo     -2.120755      2.370954      6.339772
  N      -2.210711      0.822758      7.551039
  C      -1.251189      0.727807      8.650666
  C      -0.754973      2.115318      9.040394
  N      -0.486779      2.918458      7.821180
  C      -0.657130      4.373102      8.036740
  C      -2.134947      4.704173      8.172108
  C       0.810306      2.579136      7.190265
  C       0.756881      2.898548      5.702578
  N      -0.520327      2.453604      5.153858
  H      -2.258678      5.797837      8.060809
  H      -2.498866      4.466088      9.193261
  H      -0.247406      4.878413      7.151268
  H      -0.088594      4.715207      8.920720
  H       1.602246      2.387744      5.208491
  H       0.907433      3.980915      5.522223
  H       0.953479      1.497307      7.313624
  H       1.641233      3.099547      7.698369
  H      -1.710629      0.263218      9.541141
  H      -0.404297      0.070925      8.365797
  H      -1.546712      2.629975      9.600774
  H       0.144274      2.065261      9.680428
  C      -4.334052      4.427634      7.282354
  C      -5.295228      3.727525      6.387500
  C      -6.317292      4.348086      5.729407
  C      -7.199042      3.727171      4.797069
  N      -6.806602      2.547775      4.176748
  C      -7.554251      1.960303      3.214891
  N      -8.719147      2.375841      2.796717
  C      -9.223555      3.516517      3.416117
  C     -10.498970      3.965515      3.045265
  C     -11.065867      5.091605      3.643878
  C     -10.359814      5.779132      4.640042
  C      -9.095457      5.348429      5.030460
  C      -8.490455      4.225131      4.423156
  C      -0.460145      1.998838      3.758316
  C      -0.053846      0.555622      3.747725
  C      -0.729182     -0.506379      3.261030
  C      -1.960941     -0.486325      2.477138
  N      -2.209217      0.565150      1.685703
  C      -3.346357      0.536409      0.943855
  N      -4.250349     -0.422723      0.877894
  C      -4.031485     -1.506050      1.685711
  C      -4.973918     -2.562325      1.682977
  C      -4.800226     -3.646757      2.518919
  C      -3.690918     -3.709429      3.393612
  C      -2.753145     -2.696526      3.409042
  C      -2.887954     -1.583203      2.543234
  C      -3.242703     -0.221293      7.546344
  C      -4.349975      0.190445      8.472015
  C      -5.675728      0.270899      8.224821
  C      -6.379588     -0.170580      7.023894
  N      -5.813710     -1.117814      6.264565
  C      -6.500739     -1.540750      5.178924
  N      -7.713075     -1.184976      4.794168
  C      -8.319480     -0.216168      5.547806
  C      -9.605439      0.239355      5.170049
  C     -10.208962      1.270812      5.862705
  C      -9.549742      1.880518      6.952671
  C      -8.301878      1.443253      7.353885
  C      -7.664431      0.373296      6.677727
  H      -4.392468      5.519715      7.107645
  H      -4.639035      4.278246      8.345197
  H      -5.192913      2.643844      6.328991
  H      -6.482086      5.417902      5.902103
  H      -7.117798      1.058875      2.777611
  H     -11.030448      3.403372      2.275416
  H     -12.059476      5.428656      3.344271
  H     -10.805678      6.652211      5.122880
  H      -8.571157      5.876210      5.828200
  H       0.269122      2.607464      3.189739
  H      -1.430904      2.135785      3.272595
  H       0.856099      0.336267      4.318114
  H      -0.336777     -1.497693      3.494005
  H      -3.521716      1.422294      0.326062
  H      -5.834999     -2.477997      1.018867
  H      -5.532875     -4.455106      2.520199
  H      -3.583014     -4.560788      4.067451
  H      -1.916537     -2.744664      4.105864
  H      -2.813358     -1.190955      7.863539
  H      -3.627112     -0.367323      6.533093
  H      -4.009862      0.574731      9.440099
  H      -6.297835      0.726923      8.997035
  H      -5.989963     -2.286443      4.561892
  H     -10.074893     -0.220170      4.299931
  H     -11.188132      1.639466      5.551349
  H     -10.023468      2.719178      7.463992
  H      -7.795185      1.945616      8.176978
  N      -3.329213      1.844135      5.136114
  N      -4.207937      1.458429      4.327356
  H      -3.802863      1.111056      3.442841
  H      -5.840678      2.157129      4.333766
93
Coordinates from ORCA-job orca E -6255.482904386321
  N      -2.959382      3.965744      7.177264
  Mo     -2.128518      2.357634      6.334469
  N      -2.206326      0.801170      7.535638
  C      -1.245945      0.701915      8.632978
  C      -0.762494      2.091391      9.035200
  N      -0.501765      2.909134      7.823721
  C      -0.688342      4.359680      8.052292
  C      -2.170157      4.673469      8.187993
  C       0.799633      2.588030      7.192926
  C       0.746392      2.915001      5.704884
  N      -0.526909      2.460318      5.148166
  H      -2.302146      5.770101      8.089465
  H      -2.534791      4.419428      9.208079
  H      -0.282617      4.878033      7.171604
  H      -0.124463      4.700368      8.940737
  H       1.597308      2.412824      5.211565
  H       0.889854      4.001383      5.529226
  H       0.953006      1.504933      7.310099
  H       1.625223      3.115014      7.708168
  H      -1.701677      0.227293      9.520138
  H      -0.395498      0.052988      8.342626
  H      -1.559034      2.593670      9.599940
  H       0.136430      2.043993      9.675888
  C      -4.368345      4.377089      7.290818
  C      -5.311112      3.679566      6.373965
  C      -6.348839      4.291527      5.732349
  C      -7.205198      3.682113      4.767984
  N      -6.776097      2.541636      4.104690
  C      -7.489119      1.981692      3.098531
  N      -8.649272      2.394217      2.667033
  C      -9.193992      3.493783      3.330303
  C     -10.469797      3.935484      2.949636
  C     -11.077433      5.014367      3.590378
  C     -10.410253      5.665851      4.636135
  C      -9.144851      5.247442      5.034783
  C      -8.500918      4.167257      4.389934
  C      -0.457933      2.013611      3.750283
  C      -0.050700      0.570418      3.739303
  C      -0.720351     -0.497705      3.250178
  C      -1.957692     -0.490502      2.471205
  N      -2.225849      0.562423      1.687991
  C      -3.370449      0.523960      0.959997
  N      -4.260330     -0.449070      0.894292
  C      -4.019204     -1.536662      1.689498
  C      -4.943841     -2.609538      1.682158
  C      -4.744893     -3.701879      2.500810
  C      -3.626596     -3.755917      3.364495
  C      -2.706483     -2.725581      3.385634
  C      -2.867962     -1.603509      2.535550
  C      -3.242168     -0.236836      7.527263
  C      -4.329091      0.169594      8.481634
  C      -5.656291      0.280330      8.255477
  C      -6.381930     -0.110049      7.049680
  N      -5.848219     -1.048752      6.258262
  C      -6.558018     -1.421878      5.169221
  N      -7.767598     -1.027279      4.811921
  C      -8.344094     -0.072254      5.603156
  C      -9.627546      0.414516      5.261076
  C     -10.197468      1.437260      5.989665
  C      -9.505282      2.011849      7.079828
  C      -8.261455      1.540571      7.449341
  C      -7.659545      0.472007      6.737106
  H      -4.448144      5.471796      7.141693
  H      -4.671523      4.196168      8.349163
  H      -5.175172      2.603603      6.275498
  H      -6.548327      5.343304      5.945749
  H      -7.023037      1.107693      2.629827
  H     -10.969308      3.401181      2.139900
  H     -12.071836      5.342397      3.283823
  H     -10.888509      6.498986      5.151764
  H      -8.651608      5.746110      5.870430
  H       0.274930      2.626833      3.189925
  H      -1.425963      2.149535      3.258432
  H       0.855083      0.353953      4.315103
  H      -0.321118     -1.488420      3.486558
  H      -3.561061      1.408536      0.343673
  H      -5.811968     -2.532220      1.026723
  H      -5.464263     -4.523205      2.497862
  H      -3.498080     -4.614040      4.025797
  H      -1.860783     -2.769308      4.072457
  H      -2.814189     -1.219890      7.821596
  H      -3.643765     -0.359548      6.513029
  H      -3.969159      0.522643      9.455370
  H      -6.260865      0.723271      9.050442
  H      -6.068797     -2.155356      4.520070
  H     -10.121277     -0.012990      4.387663
  H     -11.172835      1.830845      5.704535
  H      -9.950788      2.850426      7.618403
  H      -7.729255      2.015562      8.274659
  N      -3.331530      1.830814      5.127766
  N      -4.205515      1.437398      4.316058
  H      -3.789107      1.075171      3.445985
  H      -5.827774      2.173920      4.277340
93
Coordinates from ORCA-job orca E -6255.483367616634
  N      -2.971452      3.968136      7.183614
  Mo     -2.142572      2.356695      6.344670
  N      -2.205818      0.807061      7.555443
  C      -1.238770      0.720935      8.648602
  C      -0.758264      2.114602      9.037668
  N      -0.507402      2.923528      7.818321
  C      -0.696648      4.375125      8.037753
  C      -2.178364      4.684882      8.182337
  C       0.790524      2.602392      7.180077
  C       0.724934      2.920092      5.691394
  N      -0.549970      2.457776      5.148330
  H      -2.316294      5.778840      8.077320
  H      -2.534165      4.436595      9.205427
  H      -0.299068      4.888342      7.150785
  H      -0.127637      4.723422      8.919516
  H       1.573866      2.418496      5.193987
  H       0.862043      4.004968      5.508520
  H       0.949151      1.521653      7.303149
  H       1.617480      3.135245      7.684417
  H      -1.686939      0.249896      9.541475
  H      -0.386193      0.074519      8.357645
  H      -1.553399      2.618394      9.603095
  H       0.144676      2.075051      9.673266
  C      -4.380724      4.376629      7.305205
  C      -5.329448      3.690253      6.386071
  C      -6.359446      4.316848      5.745581
  C      -7.221252      3.720965      4.779036
  N      -6.806812      2.572235      4.118149
  C      -7.529511      2.018668      3.116792
  N      -8.686701      2.443955      2.688410
  C      -9.216345      3.551337      3.348698
  C     -10.487380      4.006679      2.969429
  C     -11.079258      5.097306      3.606546
  C     -10.402019      5.744195      4.648836
  C      -9.141696      5.309273      5.046845
  C      -8.512154      4.220180      4.403132
  C      -0.489910      2.001517      3.753061
  C      -0.067951      0.562476      3.744874
  C      -0.727193     -0.511096      3.256866
  C      -1.960452     -0.513333      2.473130
  N      -2.231593      0.535642      1.685648
  C      -3.371392      0.487401      0.949852
  N      -4.254893     -0.491030      0.881889
  C      -4.010522     -1.574646      1.681869
  C      -4.928255     -2.653050      1.673223
  C      -4.726091     -3.741301      2.497241
  C      -3.612135     -3.785567      3.367131
  C      -2.698992     -2.749815      3.389581
  C      -2.863118     -1.631763      2.534805
  C      -3.225956     -0.247359      7.551455
  C      -4.324577      0.146949      8.495742
  C      -5.650564      0.245574      8.257911
  C      -6.362489     -0.146378      7.044473
  N      -5.816213     -1.078724      6.253935
  C      -6.510685     -1.447459      5.153028
  N      -7.715012     -1.052145      4.780621
  C      -8.303219     -0.101436      5.569824
  C      -9.580295      0.391020      5.210414
  C     -10.161919      1.408461      5.939332
  C      -9.489146      1.968714      7.048437
  C      -8.251122      1.492927      7.433367
  C      -7.636527      0.434194      6.718883
  H      -4.457932      5.472481      7.163811
  H      -4.681294      4.189411      8.363290
  H      -5.205037      2.612328      6.283973
  H      -6.545574      5.372976      5.960728
  H      -7.074028      1.141246      2.648435
  H     -10.995525      3.475903      2.162685
  H     -12.069570      5.438058      3.300380
  H     -10.867733      6.588237      5.161629
  H      -8.640306      5.805130      5.879279
  H       0.231595      2.617583      3.181751
  H      -1.463408      2.126691      3.269246
  H       0.841234      0.355887      4.319500
  H      -0.319897     -1.497098      3.493453
  H      -3.564491      1.369552      0.331467
  H      -5.793065     -2.583488      1.012489
  H      -5.439575     -4.567147      2.493132
  H      -3.481310     -4.640725      4.032041
  H      -1.857488     -2.785422      4.081587
  H      -2.783919     -1.218842      7.854851
  H      -3.620913     -0.384923      6.538555
  H      -3.976445      0.502355      9.472524
  H      -6.265470      0.683937      9.046859
  H      -6.011898     -2.176438      4.506394
  H     -10.059588     -0.027874      4.324945
  H     -11.132896      1.806334      5.642028
  H      -9.944877      2.799265      7.589617
  H      -7.733300      1.956731      8.273729
  N      -3.351084      1.816497      5.148194
  N      -4.229394      1.418996      4.343985
  H      -3.817933      1.037035      3.478740
  H      -5.839616      2.180217      4.286488
93
Coordinates from ORCA-job orca E -6255.483250687755
  N      -2.951128      3.990577      7.191568
  Mo     -2.131157      2.366540      6.367991
  N      -2.184825      0.827515      7.594024
  C      -1.213930      0.757112      8.684980
  C      -0.733203      2.154646      9.056119
  N      -0.486819      2.947160      7.825902
  C      -0.671595      4.402138      8.028377
  C      -2.151706      4.718554      8.175381
  C       0.806829      2.614065      7.184547
  C       0.734313      2.915352      5.693395
  N      -0.545951      2.455198      5.163125
  H      -2.287629      5.810526      8.055763
  H      -2.503254      4.485653      9.202769
  H      -0.276547      4.902871      7.133545
  H      -0.097840      4.759823      8.902946
  H       1.578020      2.405377      5.195414
  H       0.874879      3.997270      5.499552
  H       0.962846      1.534935      7.319234
  H       1.638006      3.149476      7.677430
  H      -1.657687      0.294496      9.584334
  H      -0.360387      0.109912      8.397894
  H      -1.526265      2.665330      9.618223
  H       0.172286      2.122535      9.688469
  C      -4.356628      4.415863      7.303788
  C      -5.312969      3.723738      6.397915
  C      -6.322443      4.351273      5.725794
  C      -7.194597      3.737858      4.780607
  N      -6.807923      2.548848      4.175758
  C      -7.542817      1.965198      3.201842
  N      -8.688728      2.397554      2.750817
  C      -9.188470      3.551807      3.350260
  C     -10.441770      4.026237      2.936733
  C     -11.002260      5.168752      3.509480
  C     -10.313111      5.846396      4.524034
  C      -9.070531      5.392284      4.955842
  C      -8.469759      4.253511      4.372958
  C      -0.505099      2.001658      3.766595
  C      -0.116748      0.553831      3.747262
  C      -0.808174     -0.497544      3.257659
  C      -2.048961     -0.454683      2.488923
  N      -2.303281      0.618090      1.727927
  C      -3.453663      0.616863      1.006818
  N      -4.364810     -0.334784      0.931315
  C      -4.139388     -1.440715      1.706082
  C      -5.088497     -2.491076      1.690246
  C      -4.908932     -3.598236      2.494041
  C      -3.786095     -3.690801      3.348432
  C      -2.841384     -2.684201      3.375931
  C      -2.982758     -1.547209      2.542627
  C      -3.185930     -0.246411      7.600912
  C      -4.300398      0.135874      8.529896
  C      -5.626638      0.189862      8.280008
  C      -6.315287     -0.263338      7.074437
  N      -5.739859     -1.216098      6.330625
  C      -6.407151     -1.639074      5.232909
  N      -7.609453     -1.277588      4.822542
  C      -8.227210     -0.306028      5.562763
  C      -9.503387      0.154381      5.158411
  C     -10.117048      1.187148      5.839047
  C      -9.479127      1.792716      6.944263
  C      -8.241555      1.351482      7.370135
  C      -7.593228      0.281204      6.704931
  H      -4.417859      5.509718      7.141620
  H      -4.662900      4.253139      8.364325
  H      -5.216000      2.640695      6.338573
  H      -6.482141      5.420937      5.896786
  H      -7.108134      1.055319      2.778419
  H     -10.960741      3.470624      2.153516
  H     -11.978244      5.525158      3.176518
  H     -10.754649      6.730039      4.987665
  H      -8.559703      5.915138      5.765144
  H       0.223208      2.603497      3.189806
  H      -1.479811      2.149951      3.292126
  H       0.794518      0.320627      4.311345
  H      -0.425109     -1.495495      3.478784
  H      -3.633299      1.519478      0.414050
  H      -5.959563     -2.383849      1.042611
  H      -5.647000     -4.401962      2.485779
  H      -3.672865     -4.560609      3.997052
  H      -1.993286     -2.756886      4.056773
  H      -2.724834     -1.199424      7.924361
  H      -3.570910     -0.411692      6.590932
  H      -3.969316      0.521704      9.500653
  H      -6.260478      0.633846      9.049912
  H      -5.886787     -2.388670      4.628414
  H      -9.956915     -0.302975      4.278925
  H     -11.088665      1.558607      5.508375
  H      -9.961788      2.630104      7.450149
  H      -7.750675      1.850583      8.204523
  N      -3.343480      1.813554      5.180456
  N      -4.224492      1.410912      4.382401
  H      -3.822069      1.028631      3.512216
  H      -5.851182      2.137432      4.358166
93
Coordinates from ORCA-job orca E -6255.483480305810
  N      -2.975238      3.990043      7.203715
  Mo     -2.161318      2.369498      6.366783
  N      -2.207086      0.822982      7.583402
  C      -1.229092      0.745352      8.667676
  C      -0.746398      2.140705      9.044376
  N      -0.508321      2.941926      7.817981
  C      -0.692143      4.395343      8.030939
  C      -2.170999      4.711336      8.187402
  C       0.781496      2.616724      7.165725
  C       0.697724      2.928106      5.677640
  N      -0.583168      2.465093      5.153201
  H      -2.307054      5.803487      8.074920
  H      -2.517524      4.472797      9.214599
  H      -0.301982      4.901556      7.137197
  H      -0.113581      4.747377      8.904478
  H       1.539882      2.423842      5.171275
  H       0.832923      4.011193      5.489185
  H       0.941690      1.537570      7.291794
  H       1.614194      3.150991      7.656124
  H      -1.667044      0.277087      9.567004
  H      -0.377256      0.099861      8.370982
  H      -1.536391      2.647294      9.614484
  H       0.162875      2.104953      9.671124
  C      -4.378906      4.418274      7.324688
  C      -5.339676      3.735754      6.416618
  C      -6.343411      4.374622      5.745814
  C      -7.218507      3.773362      4.796392
  N      -6.840232      2.584677      4.183513
  C      -7.577363      2.015910      3.202649
  N      -8.717911      2.462547      2.751535
  C      -9.209274      3.616147      3.358344
  C     -10.457278      4.103913      2.945301
  C     -11.009961      5.246741      3.525753
  C     -10.317961      5.910702      4.547406
  C      -9.080468      5.442157      4.978832
  C      -8.487888      4.303032      4.388784
  C      -0.541066      2.008212      3.757392
  C      -0.109240      0.572613      3.735961
  C      -0.763657     -0.500630      3.243889
  C      -2.004281     -0.502397      2.474617
  N      -2.301929      0.563799      1.720007
  C      -3.450367      0.519571      0.996880
  N      -4.320669     -0.468939      0.912775
  C      -4.049038     -1.570595      1.678995
  C      -4.951160     -2.661221      1.651698
  C      -4.722316     -3.768721      2.442845
  C      -3.597295     -3.820602      3.297845
  C      -2.699573     -2.772624      3.338859
  C      -2.890010     -1.634449      2.516859
  C      -3.206525     -0.252556      7.586423
  C      -4.313206      0.121162      8.527687
  C      -5.640826      0.186971      8.287467
  C      -6.341583     -0.240943      7.079132
  N      -5.781185     -1.187303      6.316337
  C      -6.460717     -1.586798      5.216592
  N      -7.662296     -1.208122      4.821076
  C      -8.265325     -0.242997      5.581725
  C      -9.540206      0.235986      5.194271
  C     -10.137672      1.265725      5.894064
  C      -9.484902      1.848436      7.002712
  C      -8.249275      1.387335      7.413488
  C      -7.616783      0.321115      6.727564
  H      -4.437084      5.513331      7.170266
  H      -4.681862      4.249033      8.385061
  H      -5.252084      2.651361      6.355578
  H      -6.493987      5.445860      5.920615
  H      -7.150850      1.105203      2.774653
  H     -10.978556      3.558900      2.156213
  H     -11.981928      5.614176      3.192931
  H     -10.753559      6.795249      5.017364
  H      -8.567666      5.954063      5.793991
  H       0.168036      2.628106      3.175895
  H      -1.521889      2.130122      3.287923
  H       0.810494      0.368700      4.297142
  H      -0.344170     -1.484116      3.461578
  H      -3.666821      1.417916      0.410274
  H      -5.825325     -2.585846      1.003824
  H      -5.423692     -4.604193      2.424934
  H      -3.445832     -4.691559      3.937304
  H      -1.850780     -2.814384      4.021167
  H      -2.742797     -1.207776      7.897117
  H      -3.598718     -0.407967      6.578193
  H      -3.973901      0.489280      9.502400
  H      -6.266510      0.621329      9.069283
  H      -5.951627     -2.329749      4.595032
  H     -10.004846     -0.203320      4.311343
  H     -11.107474      1.653005      5.575554
  H      -9.954434      2.683649      7.523535
  H      -7.747023      1.869252      8.251025
  N      -3.382356      1.819541      5.186425
  N      -4.269508      1.420510      4.393643
  H      -3.873119      1.021259      3.527989
  H      -5.890367      2.173915      4.358873
93
Coordinates from ORCA-job orca E -6255.483517939472
  N      -3.012654      3.959456      7.215406
  Mo     -2.174991      2.349319      6.382703
  N      -2.186217      0.806914      7.605495
  C      -1.203506      0.748548      8.685885
  C      -0.742797      2.154455      9.053997
  N      -0.522859      2.953715      7.822667
  C      -0.729255      4.404842      8.030637
  C      -2.212885      4.695429      8.196539
  C       0.767935      2.643106      7.165239
  C       0.672600      2.944529      5.673902
  N      -0.606734      2.462645      5.156101
  H      -2.366566      5.787610      8.084520
  H      -2.549110      4.451328      9.228381
  H      -0.353666      4.914668      7.131861
  H      -0.150501      4.770276      8.899419
  H       1.518415      2.447280      5.166857
  H       0.794800      4.029815      5.478025
  H       0.943430      1.565168      7.296828
  H       1.596653      3.193129      7.649947
  H      -1.630622      0.278425      9.589625
  H      -0.343593      0.114563      8.389231
  H      -1.538698      2.651380      9.624452
  H       0.168839      2.136648      9.678086
  C      -4.425715      4.352673      7.350122
  C      -5.369408      3.674498      6.419818
  C      -6.385383      4.311581      5.765520
  C      -7.236093      3.731059      4.781354
  N      -6.833246      2.570287      4.133980
  C      -7.538448      2.034133      3.110104
  N      -8.669179      2.488707      2.644210
  C      -9.191794      3.609351      3.290399
  C     -10.437864      4.097862      2.870893
  C     -11.022911      5.201486      3.490742
  C     -10.363120      5.829897      4.555099
  C      -9.127457      5.363781      4.992825
  C      -8.505068      4.259094      4.368743
  C      -0.570810      2.011599      3.758360
  C      -0.145830      0.573799      3.733697
  C      -0.803506     -0.500195      3.240112
  C      -2.048309     -0.504400      2.474000
  N      -2.350132      0.560113      1.718147
  C      -3.505449      0.516067      1.008495
  N      -4.377694     -0.472420      0.934805
  C      -4.100435     -1.574519      1.697920
  C      -5.002939     -2.665938      1.678027
  C      -4.766215     -3.775949      2.462624
  C      -3.630922     -3.830022      3.303704
  C      -2.733185     -2.780480      3.338388
  C      -2.933434     -1.638845      2.523021
  C      -3.164335     -0.285785      7.607416
  C      -4.269966      0.070458      8.558874
  C      -5.595995      0.148806      8.316837
  C      -6.289372     -0.233209      7.089210
  N      -5.742170     -1.172565      6.310188
  C      -6.413929     -1.520543      5.187920
  N      -7.597718     -1.095662      4.784110
  C      -8.187441     -0.138837      5.563397
  C      -9.440360      0.386910      5.168449
  C     -10.015452      1.416048      5.883239
  C      -9.363351      1.953482      7.016701
  C      -8.152781      1.442360      7.438737
  C      -7.542942      0.373703      6.734508
  H      -4.512625      5.450203      7.226889
  H      -4.720344      4.145176      8.406052
  H      -5.248673      2.596715      6.312968
  H      -6.565112      5.366452      5.982964
  H      -7.091243      1.143226      2.656885
  H     -10.932299      3.581273      2.046759
  H     -11.993752      5.567355      3.152916
  H     -10.823760      6.683880      5.054270
  H      -8.640968      5.846806      5.841634
  H       0.138455      2.632669      3.176264
  H      -1.553050      2.136372      3.292382
  H       0.768163      0.366525      4.299390
  H      -0.386357     -1.486101      3.463493
  H      -3.723711      1.410878      0.416836
  H      -5.883555     -2.589603      1.039437
  H      -5.467584     -4.612400      2.449150
  H      -3.471051     -4.703903      3.937198
  H      -1.874648     -2.825336      4.008904
  H      -2.683391     -1.240523      7.911566
  H      -3.559886     -0.439103      6.595233
  H      -3.930728      0.419043      9.541612
  H      -6.223683      0.567986      9.106886
  H      -5.912342     -2.256143      4.550768
  H      -9.902934     -0.013893      4.265728
  H     -10.964349      1.841397      5.556795
  H      -9.813697      2.793024      7.549392
  H      -7.650074      1.887427      8.299141
  N      -3.394564      1.778148      5.212823
  N      -4.279459      1.358923      4.426905
  H      -3.871285      0.947916      3.574783
  H      -5.883136      2.153814      4.335395
93
Coordinates from ORCA-job orca E -6255.483974016233
  N      -3.010856      3.979925      7.232290
  Mo     -2.185307      2.359273      6.407685
  N      -2.181511      0.823913      7.640293
  C      -1.190863      0.776996      8.714292
  C      -0.728791      2.185782      9.066564
  N      -0.519036      2.973467      7.826469
  C      -0.720805      4.426846      8.023505
  C      -2.202162      4.723297      8.198259
  C       0.764791      2.655554      7.158780
  C       0.655017      2.946457      5.667080
  N      -0.629822      2.464258      5.166520
  H      -2.354371      5.813508      8.075809
  H      -2.530789      4.491401      9.234245
  H      -0.351447      4.927380      7.117372
  H      -0.134209      4.798543      8.883946
  H       1.494618      2.444463      5.154283
  H       0.776711      4.029461      5.463029
  H       0.940358      1.579221      7.296654
  H       1.598705      3.207458      7.630015
  H      -1.610434      0.313269      9.624860
  H      -0.331555      0.142270      8.416356
  H      -1.520700      2.687323      9.638544
  H       0.187725      2.173785      9.683613
  C      -4.419565      4.390144      7.363412
  C      -5.372021      3.711459      6.443236
  C      -6.366003      4.356187      5.761998
  C      -7.225488      3.768413      4.790963
  N      -6.850654      2.574689      4.185863
  C      -7.565675      2.022043      3.178602
  N      -8.682156      2.489967      2.691668
  C      -9.176148      3.647102      3.293252
  C     -10.404277      4.155644      2.846355
  C     -10.960090      5.299653      3.419815
  C     -10.289565      5.947123      4.465901
  C      -9.071435      5.460316      4.930376
  C      -8.477218      4.316184      4.351495
  C      -0.612681      2.014345      3.768278
  C      -0.189568      0.576572      3.730971
  C      -0.851688     -0.490896      3.231996
  C      -2.100169     -0.482863      2.474203
  N      -2.408703      0.596489      1.742111
  C      -3.568019      0.565749      1.038153
  N      -4.439874     -0.421552      0.949348
  C      -4.155721     -1.538785      1.687794
  C      -5.056596     -2.630553      1.649959
  C      -4.813359     -3.756505      2.409993
  C      -3.673602     -3.826440      3.243707
  C      -2.777408     -2.776694      3.295726
  C      -2.983584     -1.618766      2.505270
  C      -3.140924     -0.286291      7.649815
  C      -4.256027      0.056778      8.593744
  C      -5.582598      0.102452      8.346710
  C      -6.262380     -0.318401      7.123777
  N      -5.698573     -1.271596      6.374814
  C      -6.354862     -1.655274      5.254599
  N      -7.536820     -1.251327      4.826448
  C      -8.142716     -0.279017      5.573963
  C      -9.394551      0.228087      5.150025
  C      -9.985401      1.272076      5.830598
  C      -9.352375      1.840500      6.959276
  C      -8.144614      1.347211      7.410211
  C      -7.517266      0.267296      6.740238
  H      -4.491323      5.486892      7.225407
  H      -4.717256      4.200999      8.421929
  H      -5.279034      2.627984      6.370212
  H      -6.518108      5.423529      5.945608
  H      -7.140451      1.104726      2.760057
  H     -10.908204      3.623825      2.037569
  H     -11.916916      5.681939      3.060840
  H     -10.727593      6.833171      4.929530
  H      -8.576569      5.960256      5.764195
  H       0.089249      2.635072      3.177666
  H      -1.600596      2.142931      3.315607
  H       0.730503      0.363585      4.286197
  H      -0.433566     -1.478540      3.439601
  H      -3.792581      1.473811      0.469947
  H      -5.941042     -2.541872      1.018141
  H      -5.513399     -4.593339      2.383110
  H      -3.508787     -4.713089      3.857890
  H      -1.916258     -2.834046      3.961625
  H      -2.643064     -1.226000      7.964853
  H      -3.530320     -0.458533      6.640483
  H      -3.927083      0.424202      9.572715
  H      -6.222043      0.521146      9.126935
  H      -5.841405     -2.404773      4.644304
  H      -9.843015     -0.198793      4.252418
  H     -10.933012      1.683811      5.481037
  H      -9.815625      2.688949      7.465306
  H      -7.657103      1.816299      8.265137
  N      -3.415081      1.775169      5.253908
  N      -4.306820      1.350715      4.479249
  H      -3.910182      0.918537      3.630784
  H      -5.912190      2.145898      4.394536
93
Coordinates from ORCA-job orca E -6255.484356184093
  N      -3.030448      3.995568      7.258238
  Mo     -2.213799      2.367075      6.440222
  N      -2.174001      0.837093      7.680407
  C      -1.170084      0.808457      8.742790
  C      -0.715322      2.223639      9.076166
  N      -0.527992      3.000579      7.826127
  C      -0.731701      4.455089      8.012623
  C      -2.211052      4.749820      8.204870
  C       0.745685      2.682049      7.139762
  C       0.610169      2.960756      5.648292
  N      -0.680954      2.471896      5.173646
  H      -2.367849      5.837478      8.073184
  H      -2.524859      4.528263      9.246842
  H      -0.377009      4.947838      7.096778
  H      -0.133996      4.836529      8.860778
  H       1.442095      2.456317      5.125232
  H       0.725723      4.041843      5.433544
  H       0.928209      1.608273      7.283407
  H       1.584924      3.240691      7.591412
  H      -1.574661      0.348870      9.662327
  H      -0.308687      0.178428      8.439760
  H      -1.503850      2.724693      9.653240
  H       0.209001      2.224095      9.681569
  C      -4.436622      4.413201      7.395898
  C      -5.394818      3.739441      6.478679
  C      -6.365432      4.396836      5.774417
  C      -7.228567      3.816314      4.804077
  N      -6.882992      2.598307      4.228530
  C      -7.599202      2.049590      3.220218
  N      -8.692215      2.542999      2.706025
  C      -9.160640      3.724637      3.279615
  C     -10.367299      4.259344      2.806447
  C     -10.899021      5.428614      3.352836
  C     -10.224286      6.076192      4.395885
  C      -9.026488      5.563485      4.885339
  C      -8.457754      4.392158      4.336003
  C      -0.688020      2.019924      3.776023
  C      -0.259864      0.584439      3.727163
  C      -0.923689     -0.482069      3.229476
  C      -2.181135     -0.472295      2.488726
  N      -2.509365      0.617823      1.780029
  C      -3.678950      0.591668      1.093283
  N      -4.544770     -0.400442      0.999062
  C      -4.240218     -1.529125      1.711981
  C      -5.132355     -2.627305      1.665156
  C      -4.868891     -3.766252      2.398968
  C      -3.718194     -3.842169      3.216630
  C      -2.831131     -2.785397      3.278826
  C      -3.056118     -1.614883      2.512410
  C      -3.098424     -0.302741      7.694652
  C      -4.222972      0.004020      8.638233
  C      -5.548294      0.008942      8.383626
  C      -6.199614     -0.434231      7.152278
  N      -5.615358     -1.396422      6.432535
  C      -6.237862     -1.793390      5.296627
  N      -7.403030     -1.389805      4.826096
  C      -8.027989     -0.406457      5.542670
  C      -9.261280      0.104608      5.069798
  C      -9.864426      1.164278      5.713929
  C      -9.266859      1.741331      6.857223
  C      -8.083339      1.239760      7.360214
  C      -7.440544      0.148698      6.724132
  H      -4.500537      5.510016      7.255439
  H      -4.732303      4.228388      8.455703
  H      -5.323188      2.653194      6.423854
  H      -6.492092      5.471859      5.938984
  H      -7.196671      1.111700      2.826848
  H     -10.875073      3.727520      1.999843
  H     -11.839781      5.831156      2.974121
  H     -10.642957      6.982865      4.837719
  H      -8.529042      6.064567      5.716709
  H       0.000019      2.642704      3.171908
  H      -1.684548      2.145973      3.341653
  H       0.669054      0.372009      4.269292
  H      -0.498325     -1.468225      3.423703
  H      -3.920398      1.509437      0.547597
  H      -6.026207     -2.533496      1.047401
  H      -5.562143     -4.608149      2.365172
  H      -3.537666     -4.738925      3.811400
  H      -1.963274     -2.847569      3.935094
  H      -2.569732     -1.222553      8.010979
  H      -3.483139     -0.490934      6.688261
  H      -3.907958      0.380561      9.618010
  H      -6.207125      0.412203      9.155513
  H      -5.709432     -2.553720      4.713405
  H      -9.682583     -0.330114      4.163065
  H     -10.794302      1.582072      5.324195
  H      -9.738534      2.602193      7.333000
  H      -7.625387      1.712636      8.228214
  N      -3.458275      1.762680      5.312436
  N      -4.358941      1.326673      4.555299
  H      -3.973521      0.870582      3.713779
  H      -5.961433      2.143559      4.458394
93
Coordinates from ORCA-job orca E -6255.484664622601
  N      -3.052252      4.004709      7.278995
  Mo     -2.241633      2.372417      6.462974
  N      -2.172623      0.842238      7.702891
  C      -1.159951      0.825101      8.757256
  C      -0.712293      2.244820      9.080170
  N      -0.541805      3.017217      7.825250
  C      -0.747137      4.472115      8.007554
  C      -2.224990      4.765001      8.213417
  C       0.724038      2.700283      7.124093
  C       0.568952      2.974749      5.633821
  N      -0.726880      2.482189      5.177012
  H      -2.385303      5.851458      8.077678
  H      -2.527677      4.548365      9.259519
  H      -0.403448      4.961507      7.085866
  H      -0.141321      4.858656      8.847519
  H       1.395044      2.469971      5.101744
  H       0.680004      4.055292      5.414207
  H       0.911957      1.627701      7.268475
  H       1.567325      3.262710      7.562976
  H      -1.554314      0.366930      9.682047
  H      -0.296870      0.199094      8.450182
  H      -1.499304      2.743319      9.661588
  H       0.217233      2.254270      9.677426
  C      -4.457414      4.423918      7.424529
  C      -5.417511      3.753061      6.507121
  C      -6.367245      4.421177      5.783960
  C      -7.229855      3.851943      4.807498
  N      -6.903568      2.623330      4.243343
  C      -7.617385      2.086431      3.226761
  N      -8.690908      2.601991      2.693552
  C      -9.142400      3.795555      3.256001
  C     -10.331332      4.352961      2.765105
  C     -10.846936      5.534268      3.301651
  C     -10.171808      6.173093      4.349465
  C      -8.990294      5.638508      4.855149
  C      -8.440008      4.452468      4.319031
  C      -0.751247      2.034103      3.778471
  C      -0.309264      0.603809      3.714865
  C      -0.967059     -0.466726      3.217838
  C      -2.235677     -0.467561      2.497446
  N      -2.594133      0.627055      1.809914
  C      -3.774882      0.592080      1.143463
  N      -4.626149     -0.412590      1.049310
  C      -4.290200     -1.546644      1.739166
  C      -5.164238     -2.658903      1.689520
  C      -4.868453     -3.805552      2.398472
  C      -3.702749     -3.875085      3.194951
  C      -2.833883     -2.803579      3.261586
  C      -3.091363     -1.624751      2.518544
  C      -3.068692     -0.320071      7.715355
  C      -4.198288     -0.043590      8.661996
  C      -5.522720     -0.064707      8.405261
  C      -6.158136     -0.511742      7.166138
  N      -5.569724     -1.482217      6.461743
  C      -6.178454     -1.882773      5.318906
  N      -7.333035     -1.473188      4.828351
  C      -7.960911     -0.480771      5.529278
  C      -9.184566      0.035294      5.036224
  C      -9.786933      1.106049      5.661838
  C      -9.199882      1.689586      6.807005
  C      -8.030439      1.179012      7.334079
  C      -7.388072      0.077033      6.716071
  H      -4.519298      5.520961      7.285084
  H      -4.750274      4.238129      8.484848
  H      -5.359505      2.665474      6.462439
  H      -6.475060      5.499955      5.939169
  H      -7.230316      1.137751      2.844176
  H     -10.839628      3.828439      1.953992
  H     -11.774928      5.953824      2.910130
  H     -10.577272      7.089758      4.782436
  H      -8.492929      6.133239      5.690253
  H      -0.078520      2.665400      3.166013
  H      -1.755418      2.152933      3.359907
  H       0.629641      0.397785      4.242897
  H      -0.525972     -1.448246      3.398041
  H      -4.041465      1.514074      0.616484
  H      -6.070446     -2.569890      1.089313
  H      -5.547802     -4.658524      2.362241
  H      -3.496187     -4.778407      3.770937
  H      -1.955649     -2.861562      3.904068
  H      -2.516079     -1.226416      8.027289
  H      -3.450297     -0.515159      6.709774
  H      -3.890849      0.333552      9.643780
  H      -6.192716      0.321943      9.176112
  H      -5.648640     -2.652196      4.749692
  H      -9.598514     -0.404996      4.128766
  H     -10.706595      1.529666      5.254039
  H      -9.669248      2.561450      7.264852
  H      -7.584382      1.652600      8.207576
  N      -3.497102      1.754855      5.354549
  N      -4.404095      1.310048      4.610254
  H      -4.026666      0.828077      3.779295
  H      -5.998706      2.152931      4.491897
93
Coordinates from ORCA-job orca E -6255.484951877688
  N      -3.072436      4.006684      7.288711
  Mo     -2.262261      2.370874      6.479491
  N      -2.172471      0.840285      7.718284
  C      -1.156911      0.831920      8.769827
  C      -0.716959      2.255910      9.085477
  N      -0.556382      3.025394      7.827745
  C      -0.764536      4.480504      8.006575
  C      -2.242360      4.771323      8.218103
  C       0.705403      2.709842      7.118841
  C       0.539548      2.980849      5.628794
  N      -0.759186      2.485743      5.181742
  H      -2.404976      5.857514      8.079656
  H      -2.540043      4.557284      9.266600
  H      -0.426572      4.968067      7.081739
  H      -0.155413      4.870888      8.842468
  H       1.362610      2.475280      5.092688
  H       0.648449      4.061165      5.405007
  H       0.897158      1.637786      7.264206
  H       1.550798      3.275375      7.550744
  H      -1.547528      0.376563      9.697726
  H      -0.292239      0.207635      8.463949
  H      -1.505468      2.751602      9.667353
  H       0.214394      2.273962      9.679589
  C      -4.479518      4.419175      7.440727
  C      -5.435174      3.748251      6.517785
  C      -6.366717      4.423229      5.778062
  C      -7.221613      3.865119      4.788475
  N      -6.895634      2.640594      4.218097
  C      -7.600278      2.116679      3.187950
  N      -8.665188      2.642473      2.647336
  C      -9.116949      3.833832      3.214878
  C     -10.298135      4.401229      2.717113
  C     -10.813922      5.579155      3.260132
  C     -10.145240      6.207129      4.318216
  C      -8.970027      5.663844      4.829309
  C      -8.421838      4.478776      4.289626
  C      -0.793577      2.044547      3.781470
  C      -0.337904      0.619572      3.704228
  C      -0.985961     -0.455077      3.202529
  C      -2.261369     -0.468652      2.494219
  N      -2.646390      0.628567      1.826241
  C      -3.833928      0.582664      1.173491
  N      -4.669068     -0.435049      1.074921
  C      -4.305342     -1.572747      1.743535
  C      -5.160238     -2.699445      1.686808
  C      -4.835030     -3.852160      2.371974
  C      -3.657592     -3.914039      3.151881
  C      -2.807802     -2.827788      3.226757
  C      -3.096059     -1.641396      2.507477
  C      -3.049852     -0.335820      7.726482
  C      -4.180340     -0.075765      8.677763
  C      -5.504646     -0.101987      8.422711
  C      -6.137455     -0.530658      7.175104
  N      -5.555747     -1.499397      6.462678
  C      -6.170577     -1.886483      5.318269
  N      -7.325173     -1.466323      4.834916
  C      -7.945191     -0.476105      5.545632
  C      -9.173577      0.044145      5.068874
  C      -9.770226      1.109559      5.709062
  C      -9.170798      1.687188      6.850685
  C      -7.996703      1.170688      7.363353
  C      -7.363520      0.070461      6.732401
  H      -4.546881      5.516356      7.304895
  H      -4.770185      4.226983      8.500286
  H      -5.383507      2.660659      6.477390
  H      -6.466389      5.502181      5.933391
  H      -7.212347      1.169977      2.799787
  H     -10.801517      3.885982      1.897145
  H     -11.737212      6.005214      2.864496
  H     -10.550795      7.121171      4.755252
  H      -8.477775      6.149584      5.672694
  H      -0.132690      2.685631      3.165713
  H      -1.803048      2.156107      3.373810
  H       0.607530      0.419848      4.222760
  H      -0.528966     -1.431811      3.370592
  H      -4.122495      1.506925      0.662361
  H      -6.076134     -2.616317      1.100713
  H      -5.499744     -4.716461      2.330124
  H      -3.426660     -4.823141      3.709075
  H      -1.920786     -2.881403      3.857694
  H      -2.482903     -1.236449      8.031436
  H      -3.430470     -0.531144      6.719849
  H      -3.873018      0.291526      9.663320
  H      -6.177595      0.266684      9.200213
  H      -5.648181     -2.655445      4.742249
  H      -9.599590     -0.392446      4.164954
  H     -10.693948      1.535410      5.313635
  H      -9.634712      2.558577      7.315849
  H      -7.544711      1.633117      8.240394
  N      -3.522071      1.738190      5.384906
  N      -4.429976      1.279856      4.649594
  H      -4.052442      0.772199      3.834266
  H      -6.003082      2.151843      4.486601
93
Coordinates from ORCA-job orca E -6255.485205597070
  N      -3.091853      4.001629      7.311600
  Mo     -2.280174      2.367057      6.501327
  N      -2.163137      0.838263      7.740046
  C      -1.139324      0.841888      8.783751
  C      -0.706788      2.270368      9.089690
  N      -0.564486      3.037301      7.828190
  C      -0.780305      4.491398      8.006533
  C      -2.257960      4.773000      8.232500
  C       0.691394      2.728356      7.105598
  C       0.506826      2.995152      5.616752
  N      -0.794365      2.491473      5.185775
  H      -2.428694      5.858158      8.093726
  H      -2.544134      4.558778      9.284379
  H      -0.454819      4.979669      7.077524
  H      -0.165319      4.887031      8.835710
  H       1.326844      2.493754      5.072178
  H       0.606411      4.075666      5.389307
  H       0.892136      1.657834      7.251066
  H       1.537989      3.300567      7.526712
  H      -1.519620      0.388444      9.716911
  H      -0.273212      0.221588      8.474191
  H      -1.493658      2.762027      9.677241
  H       0.230002      2.298112      9.674830
  C      -4.500233      4.408136      7.470733
  C      -5.456483      3.740171      6.545570
  C      -6.374137      4.421234      5.795071
  C      -7.225483      3.868764      4.798510
  N      -6.908507      2.637913      4.237815
  C      -7.607883      2.118289      3.201804
  N      -8.657844      2.657071      2.644717
  C      -9.097153      3.860360      3.196649
  C     -10.256400      4.448612      2.671871
  C     -10.754541      5.643550      3.193008
  C     -10.092174      6.266194      4.258398
  C      -8.939482      5.701343      4.797143
  C      -8.407276      4.500343      4.277554
  C      -0.847376      2.059293      3.783401
  C      -0.379881      0.639141      3.687467
  C      -1.023453     -0.437089      3.183140
  C      -2.308687     -0.457468      2.492320
  N      -2.717503      0.643870      1.847406
  C      -3.915256      0.592912      1.214410
  N      -4.739273     -0.433676      1.113847
  C      -4.350015     -1.576980      1.757586
  C      -5.191007     -2.714120      1.696618
  C      -4.838604     -3.873615      2.356276
  C      -3.646971     -3.932573      3.114994
  C      -2.810552     -2.836286      3.193663
  C      -3.127100     -1.641883      2.499709
  C      -3.024532     -0.350092      7.752714
  C      -4.160264     -0.099860      8.701057
  C      -5.483157     -0.132869      8.439900
  C      -6.107687     -0.566700      7.189819
  N      -5.525080     -1.543998      6.489372
  C      -6.134023     -1.936480      5.343999
  N      -7.282036     -1.512653      4.847501
  C      -7.900086     -0.510169      5.543047
  C      -9.118684      0.017990      5.050603
  C      -9.716105      1.088853      5.682222
  C      -9.125040      1.666494      6.828406
  C      -7.955565      1.148596      7.350450
  C      -7.324383      0.041122      6.730823
  H      -4.571533      5.505654      7.340857
  H      -4.787287      4.208744      8.529597
  H      -5.412137      2.652117      6.507559
  H      -6.461955      5.501725      5.944343
  H      -7.225973      1.167247      2.819279
  H     -10.755465      3.937424      1.846887
  H     -11.660132      6.086582      2.775610
  H     -10.484530      7.194257      4.678623
  H      -8.451076      6.185176      5.644019
  H      -0.202639      2.711037      3.161103
  H      -1.864579      2.164417      3.393700
  H       0.573664      0.443571      4.191084
  H      -0.553400     -1.410752      3.334766
  H      -4.223773      1.521020      0.723555
  H      -6.117945     -2.633585      1.127869
  H      -5.492124     -4.746275      2.310658
  H      -3.393843     -4.847909      3.652227
  H      -1.911237     -2.889197      3.807295
  H      -2.445126     -1.242652      8.061377
  H      -3.401512     -0.554267      6.745247
  H      -3.858762      0.269620      9.687765
  H      -6.162298      0.233369      9.213364
  H      -5.611618     -2.712645      4.777416
  H      -9.540079     -0.421426      4.145577
  H     -10.635888      1.515403      5.278979
  H      -9.591235      2.538319      7.289733
  H      -7.507994      1.612267      8.229633
  N      -3.547283      1.722359      5.422088
  N      -4.460169      1.255833      4.697955
  H      -4.090256      0.714593      3.900969
  H      -6.019634      2.146556      4.507657
93
Coordinates from ORCA-job orca E -6255.485371972815
  N      -3.105729      3.987416      7.325738
  Mo     -2.285904      2.355360      6.519309
  N      -2.148749      0.828959      7.758716
  C      -1.121456      0.844169      8.799029
  C      -0.697699      2.277081      9.097564
  N      -0.568780      3.042568      7.833628
  C      -0.795358      4.495243      8.011395
  C      -2.274496      4.765611      8.243706
  C       0.685087      2.741717      7.103903
  C       0.489879      3.004306      5.615465
  N      -0.811056      2.491598      5.193701
  H      -2.454092      5.849517      8.104960
  H      -2.554539      4.549441      9.296917
  H      -0.477714      4.985485      7.080645
  H      -0.179892      4.896154      8.837727
  H       1.310009      2.507510      5.066775
  H       0.580746      4.085163      5.384998
  H       0.894730      1.672874      7.250392
  H       1.530024      3.320996      7.519088
  H      -1.496253      0.393574      9.735885
  H      -0.252969      0.227010      8.490177
  H      -1.485371      2.763966      9.688052
  H       0.242050      2.314778      9.677353
  C      -4.517837      4.380989      7.487291
  C      -5.467568      3.707410      6.558303
  C      -6.373310      4.387845      5.793939
  C      -7.214011      3.835584      4.786633
  N      -6.888579      2.608764      4.224821
  C      -7.576925      2.090425      3.180855
  N      -8.621892      2.629447      2.614742
  C      -9.062551      3.835818      3.158400
  C     -10.208383      4.432337      2.613007
  C     -10.703498      5.633850      3.121142
  C     -10.054478      6.252924      4.196986
  C      -8.916824      5.678936      4.757762
  C      -8.385394      4.472885      4.249070
  C      -0.877389      2.074557      3.787240
  C      -0.404815      0.657504      3.669737
  C      -1.048163     -0.414572      3.155720
  C      -2.338819     -0.429323      2.473445
  N      -2.752593      0.678383      1.844208
  C      -3.959046      0.637093      1.227304
  N      -4.787612     -0.385849      1.129594
  C      -4.393031     -1.536533      1.756557
  C      -5.240387     -2.669440      1.699866
  C      -4.883094     -3.835721      2.344020
  C      -3.679204     -3.906862      3.082242
  C      -2.836212     -2.815358      3.156115
  C      -3.159044     -1.612929      2.478849
  C      -3.002433     -0.365404      7.779385
  C      -4.139417     -0.114362      8.726229
  C      -5.461956     -0.140750      8.462459
  C      -6.088599     -0.572085      7.212542
  N      -5.514104     -1.558126      6.516227
  C      -6.129005     -1.951968      5.375167
  N      -7.275954     -1.523689      4.879456
  C      -7.884393     -0.510876      5.568853
  C      -9.100611      0.022878      5.077735
  C      -9.692163      1.097992      5.709071
  C      -9.093449      1.678122      6.849815
  C      -7.921151      1.160228      7.365953
  C      -7.300128      0.044436      6.751062
  H      -4.599707      5.478259      7.361296
  H      -4.803105      4.173821      8.544879
  H      -5.424772      2.618573      6.525427
  H      -6.458877      5.468808      5.939088
  H      -7.190214      1.141727      2.798750
  H     -10.697905      3.923530      1.780973
  H     -11.597545      6.083974      2.686698
  H     -10.445335      7.185955      4.607579
  H      -8.438440      6.161052      5.611335
  H      -0.243637      2.736756      3.164439
  H      -1.899808      2.178464      3.411459
  H       0.551878      0.458227      4.165223
  H      -0.575444     -1.389074      3.294125
  H      -4.271120      1.570663      0.749234
  H      -6.176158     -2.579895      1.147192
  H      -5.541287     -4.705094      2.301429
  H      -3.421313     -4.828178      3.606780
  H      -1.925931     -2.879025      3.752087
  H      -2.416789     -1.252031      8.094108
  H      -3.378034     -0.578700      6.772736
  H      -3.837785      0.253329      9.713725
  H      -6.140850      0.227758      9.235154
  H      -5.613296     -2.734408      4.810105
  H      -9.527433     -0.418112      4.175990
  H     -10.613639      1.524283      5.309910
  H      -9.555683      2.551019      7.312711
  H      -7.463501      1.630103      8.236853
  N      -3.553246      1.699824      5.446957
  N      -4.466079      1.225701      4.728192
  H      -4.100497      0.650308      3.954399
  H      -6.006874      2.127159      4.506165
93
Coordinates from ORCA-job orca E -6255.485542669971
  N      -3.124964      3.971857      7.345021
  Mo     -2.294958      2.343434      6.540954
  N      -2.130045      0.820328      7.780799
  C      -1.095116      0.848632      8.813193
  C      -0.683153      2.286433      9.104411
  N      -0.574847      3.051720      7.838196
  C      -0.816406      4.501752      8.018036
  C      -2.296967      4.756303      8.260612
  C       0.675338      2.763457      7.096960
  C       0.464421      3.019710      5.609327
  N      -0.835378      2.493543      5.200580
  H      -2.488123      5.838609      8.124609
  H      -2.568469      4.535287      9.315027
  H      -0.510517      4.995995      7.085451
  H      -0.199601      4.908774      8.840379
  H       1.284518      2.529194      5.054791
  H       0.542732      4.100800      5.374539
  H       0.898003      1.697298      7.244346
  H       1.517624      3.352812      7.503256
  H      -1.458913      0.398438      9.754664
  H      -0.223577      0.237925      8.500244
  H      -1.470257      2.765827      9.701745
  H       0.261696      2.335901      9.674912
  C      -4.540745      4.353094      7.508865
  C      -5.483837      3.686408      6.567588
  C      -6.376891      4.371643      5.793140
  C      -7.206666      3.821959      4.774212
  N      -6.878331      2.593395      4.220579
  C      -7.553452      2.072254      3.169881
  N      -8.589124      2.612665      2.588198
  C      -9.027771      3.826924      3.116108
  C     -10.157183      4.431388      2.545184
  C     -10.648080      5.642246      3.034411
  C     -10.013657      6.261583      4.118982
  C      -8.893540      5.679585      4.706097
  C      -8.364589      4.465069      4.215142
  C      -0.916685      2.086558      3.791609
  C      -0.440796      0.671939      3.656911
  C      -1.086050     -0.396114      3.136011
  C      -2.382807     -0.403616      2.463586
  N      -2.801525      0.711981      1.852531
  C      -4.017669      0.682389      1.253966
  N      -4.851510     -0.336323      1.158608
  C      -4.451052     -1.496287      1.764559
  C      -5.304330     -2.625213      1.709012
  C      -4.941278     -3.800254      2.333153
  C      -3.724775     -3.885475      3.049021
  C      -2.875821     -2.798525      3.121273
  C      -3.205581     -1.586066      2.465275
  C      -2.972377     -0.382090      7.810022
  C      -4.109805     -0.136206      8.756842
  C      -5.431351     -0.162668      8.489278
  C      -6.055147     -0.595358      7.238484
  N      -5.484016     -1.587948      6.547727
  C      -6.097212     -1.980884      5.405765
  N      -7.239538     -1.546670      4.903625
  C      -7.843762     -0.526962      5.586428
  C      -9.053266      0.014960      5.088763
  C      -9.641856      1.093367      5.718043
  C      -9.044916      1.670097      6.861412
  C      -7.877108      1.146324      7.381717
  C      -7.260923      0.026543      6.770506
  H      -4.629957      5.451193      7.395931
  H      -4.827163      4.130005      8.562679
  H      -5.447805      2.597576      6.533172
  H      -6.459067      5.452821      5.937644
  H      -7.164207      1.120932      2.796090
  H     -10.636523      3.921689      1.707788
  H     -11.528516      6.098836      2.579409
  H     -10.402479      7.201447      4.515542
  H      -8.426813      6.162585      5.565550
  H      -0.294588      2.756855      3.165796
  H      -1.944454      2.188128      3.430303
  H       0.519183      0.469365      4.144600
  H      -0.612462     -1.371756      3.262504
  H      -4.333467      1.622567      0.791058
  H      -6.249033     -2.525374      1.173597
  H      -5.603843     -4.666383      2.291648
  H      -3.461645     -4.814366      3.557276
  H      -1.954162     -2.874284      3.697801
  H      -2.377835     -1.260890      8.129000
  H      -3.347766     -0.604181      6.805207
  H      -3.809898      0.230461      9.745353
  H      -6.112846      0.205694      9.259824
  H      -5.584112     -2.768967      4.844768
  H      -9.477183     -0.421942      4.183748
  H     -10.559556      1.523981      5.314962
  H      -9.505091      2.543599      7.325223
  H      -7.415704      1.616201      8.250603
  N      -3.563523      1.672258      5.480187
  N      -4.476639      1.186741      4.770044
  H      -4.111678      0.591981      4.012408
  H      -5.993167      2.093325      4.517640
93
Coordinates from ORCA-job orca E -6255.485749380673
  N      -3.138719      3.956658      7.355604
  Mo     -2.300828      2.329336      6.558051
  N      -2.120012      0.809958      7.800912
  C      -1.081272      0.847849      8.829178
  C      -0.678531      2.289070      9.115440
  N      -0.581890      3.052610      7.847297
  C      -0.833291      4.501322      8.025508
  C      -2.315266      4.747007      8.269762
  C       0.667312      2.771817      7.101469
  C       0.449192      3.024587      5.614431
  N      -0.848710      2.490179      5.211775
  H      -2.513193      5.827888      8.132513
  H      -2.584172      4.525524      9.324737
  H      -0.532324      4.996153      7.091694
  H      -0.217739      4.913544      8.846128
  H       1.270137      2.538368      5.057111
  H       0.519897      4.105883      5.377955
  H       0.897825      1.707522      7.249848
  H       1.507093      3.367384      7.503524
  H      -1.438493      0.397863      9.773263
  H      -0.206847      0.242157      8.514504
  H      -1.466206      2.763904      9.715711
  H       0.268740      2.346838      9.681038
  C      -4.556329      4.334477      7.512002
  C      -5.491429      3.663793      6.565957
  C      -6.365482      4.347461      5.768519
  C      -7.187387      3.792892      4.745809
  N      -6.864313      2.554679      4.210780
  C      -7.538094      2.023608      3.163962
  N      -8.565190      2.565008      2.567392
  C      -8.994609      3.791865      3.072591
  C     -10.114030      4.398575      2.484585
  C     -10.598500      5.619873      2.954209
  C      -9.966974      6.248246      4.035181
  C      -8.856194      5.664742      4.638218
  C      -8.334259      4.439172      4.167840
  C      -0.940851      2.101965      3.798667
  C      -0.462726      0.691090      3.636875
  C      -1.110245     -0.368767      3.102667
  C      -2.416029     -0.365090      2.448700
  N      -2.844753      0.761741      1.866445
  C      -4.072223      0.744710      1.291393
  N      -4.909911     -0.270579      1.194579
  C      -4.497889     -1.442984      1.767743
  C      -5.352678     -2.570228      1.705373
  C      -4.976800     -3.758840      2.295199
  C      -3.744817     -3.860292      2.981932
  C      -2.894595     -2.774929      3.061440
  C      -3.238297     -1.547829      2.440764
  C      -2.954580     -0.397840      7.838803
  C      -4.088386     -0.151622      8.789963
  C      -5.410687     -0.175642      8.526996
  C      -6.040027     -0.604896      7.278027
  N      -5.476800     -1.601714      6.587097
  C      -6.094696     -1.990796      5.446514
  N      -7.234133     -1.548108      4.945049
  C      -7.829962     -0.524064      5.628289
  C      -9.035918      0.026770      5.131769
  C      -9.615103      1.110471      5.760515
  C      -9.012273      1.683439      6.902373
  C      -7.849006      1.149631      7.423054
  C      -7.242215      0.024695      6.812051
  H      -4.646469      5.432105      7.396344
  H      -4.849317      4.112015      8.564018
  H      -5.464971      2.574613      6.546416
  H      -6.440101      5.431040      5.898965
  H      -7.156290      1.062311      2.807214
  H     -10.592042      3.881291      1.650968
  H     -11.471511      6.077816      2.486547
  H     -10.350785      7.196056      4.416380
  H      -8.392719      6.154552      5.495438
  H      -0.326859      2.782761      3.176461
  H      -1.972225      2.206557      3.448761
  H       0.502372      0.482444      4.112693
  H      -0.633422     -1.345488      3.205225
  H      -4.395648      1.693944      0.853351
  H      -6.308386     -2.458548      1.192294
  H      -5.640599     -4.623763      2.248924
  H      -3.470765     -4.800634      3.462554
  H      -1.960330     -2.864044      3.615505
  H      -2.353405     -1.270765      8.160356
  H      -3.332767     -0.627597      6.837236
  H      -3.784319      0.212948      9.777858
  H      -6.089053      0.193280      9.300231
  H      -5.589485     -2.783720      4.886152
  H      -9.463566     -0.406439      4.226770
  H     -10.528799      1.549171      5.356665
  H      -9.463772      2.561998      7.365343
  H      -7.381679      1.617590      8.289717
  N      -3.566897      1.645071      5.502161
  N      -4.478997      1.151856      4.795356
  H      -4.117150      0.526128      4.060562
  H      -5.988339      2.057182      4.518683
93
Coordinates from ORCA-job orca E -6255.485908020805
  N      -3.143975      3.942848      7.361652
  Mo     -2.301408      2.312853      6.575822
  N      -2.110112      0.798966      7.825066
  C      -1.067078      0.844600      8.848881
  C      -0.669805      2.288449      9.129097
  N      -0.584159      3.048896      7.858000
  C      -0.842669      4.496844      8.033167
  C      -2.325759      4.736121      8.277026
  C       0.663629      2.773312      7.107779
  C       0.439936      3.022669      5.621280
  N      -0.856115      2.482371      5.223279
  H      -2.528386      5.815955      8.139845
  H      -2.593811      4.513000      9.331732
  H      -0.544604      4.991060      7.098146
  H      -0.228579      4.913390      8.852586
  H       1.261144      2.538251      5.062344
  H       0.505934      4.103836      5.382687
  H       0.899854      1.710600      7.257614
  H       1.501714      3.373417      7.505903
  H      -1.417832      0.395676      9.795876
  H      -0.191072      0.242332      8.531898
  H      -1.455804      2.761259      9.733308
  H       0.280845      2.352467      9.688268
  C      -4.562899      4.318635      7.507210
  C      -5.486160      3.643170      6.554330
  C      -6.342655      4.322290      5.733716
  C      -7.155353      3.760455      4.707822
  N      -6.829901      2.517353      4.185004
  C      -7.503802      1.974139      3.144108
  N      -8.527756      2.511795      2.537549
  C      -8.955953      3.744781      3.027620
  C     -10.072009      4.347458      2.429503
  C     -10.558208      5.572724      2.887307
  C      -9.929722      6.210980      3.964147
  C      -8.820413      5.633110      4.574751
  C      -8.298285      4.402677      4.118016
  C      -0.957668      2.119602      3.804272
  C      -0.481086      0.712975      3.608215
  C      -1.135010     -0.333996      3.057020
  C      -2.452553     -0.312647      2.427793
  N      -2.885513      0.824053      1.868091
  C      -4.129761      0.826046      1.329939
  N      -4.981425     -0.178993      1.248927
  C      -4.562359     -1.363412      1.791329
  C      -5.427562     -2.482864      1.736095
  C      -5.042591     -3.684517      2.292850
  C      -3.790782     -3.806990      2.939147
  C      -2.931143     -2.728952      3.013473
  C      -3.284171     -1.488641      2.425050
  C      -2.942199     -0.410873      7.872015
  C      -4.073857     -0.160582      8.825276
  C      -5.396693     -0.183596      8.563346
  C      -6.027577     -0.614917      7.315626
  N      -5.464872     -1.613959      6.627321
  C      -6.080080     -2.003206      5.485372
  N      -7.214942     -1.555934      4.977694
  C      -7.810528     -0.530651      5.658546
  C      -9.011500      0.024675      5.154213
  C      -9.587788      1.113592      5.775762
  C      -8.988627      1.686028      6.919288
  C      -7.833323      1.144877      7.451052
  C      -7.227327      0.016073      6.845604
  H      -4.654036      5.415819      7.388968
  H      -4.864658      4.095978      8.556446
  H      -5.468062      2.554136      6.550602
  H      -6.414456      5.407780      5.851502
  H      -7.120995      1.009391      2.796932
  H     -10.547819      3.822407      1.599423
  H     -11.429274      6.026928      2.412510
  H     -10.314696      7.162242      4.335766
  H      -8.359959      6.130014      5.429443
  H      -0.348506      2.812440      3.190918
  H      -1.991343      2.231910      3.463683
  H       0.488302      0.494143      4.071006
  H      -0.659189     -1.313500      3.132074
  H      -4.455873      1.783125      0.911349
  H      -6.397220     -2.355363      1.253931
  H      -5.714351     -4.543459      2.252807
  H      -3.508945     -4.758048      3.393650
  H      -1.981105     -2.834487      3.537267
  H      -2.338131     -1.279664      8.198348
  H      -3.322683     -0.647364      6.873487
  H      -3.767902      0.203674      9.812508
  H      -6.074371      0.187674      9.336393
  H      -5.575619     -2.797967      4.927767
  H      -9.435932     -0.407781      4.247272
  H     -10.495326      1.557760      5.363469
  H      -9.435804      2.570202      7.376045
  H      -7.368964      1.611902      8.319562
  N      -3.565858      1.614076      5.527590
  N      -4.477720      1.112171      4.826401
  H      -4.119797      0.446120      4.125130
  H      -5.971523      2.015642      4.514017
93
Coordinates from ORCA-job orca E -6255.486059837778
  N      -3.157399      3.931370      7.370282
  Mo     -2.310506      2.301078      6.590083
  N      -2.102800      0.791204      7.842463
  C      -1.054075      0.845381      8.860075
  C      -0.663406      2.292112      9.134565
  N      -0.591728      3.050661      7.861412
  C      -0.858514      4.497138      8.036539
  C      -2.342072      4.726990      8.285784
  C       0.653143      2.782747      7.103579
  C       0.419115      3.028769      5.618340
  N      -0.875374      2.479652      5.227849
  H      -2.551590      5.805807      8.151634
  H      -2.605389      4.499699      9.340693
  H      -0.567395      4.992719      7.100090
  H      -0.243707      4.917654      8.853345
  H       1.240361      2.548347      5.055832
  H       0.477352      4.109885      5.377505
  H       0.897587      1.721926      7.253441
  H       1.489601      3.388892      7.495763
  H      -1.396373      0.396424      9.810173
  H      -0.176407      0.247669      8.539077
  H      -1.447478      2.761578      9.743903
  H       0.291146      2.363070      9.686181
  C      -4.577963      4.302718      7.514131
  C      -5.496651      3.633847      6.552403
  C      -6.339297      4.316878      5.721307
  C      -7.148312      3.755436      4.692463
  N      -6.831814      2.504342      4.183317
  C      -7.507621      1.956477      3.146231
  N      -8.523469      2.498484      2.529295
  C      -8.939784      3.741791      3.002693
  C     -10.045762      4.350447      2.392062
  C     -10.520534      5.585963      2.833995
  C      -9.890665      6.228938      3.907255
  C      -8.791381      5.645035      4.530134
  C      -8.280680      4.404150      4.089362
  C      -0.984049      2.129996      3.806263
  C      -0.498544      0.729346      3.591934
  C      -1.147391     -0.314273      3.029132
  C      -2.468640     -0.291538      2.407685
  N      -2.907039      0.847456      1.857863
  C      -4.157947      0.852663      1.335675
  N      -5.011794     -0.150972      1.261758
  C      -4.586175     -1.338711      1.790870
  C      -5.452755     -2.457237      1.740440
  C      -5.059916     -3.663050      2.282451
  C      -3.798343     -3.790800      2.908589
  C      -2.937620     -2.713526      2.978940
  C      -3.299509     -1.468164      2.406435
  C      -2.926806     -0.424240      7.896463
  C      -4.058689     -0.175483      8.850009
  C      -5.381451     -0.199676      8.587704
  C      -6.012746     -0.631737      7.340254
  N      -5.455717     -1.637178      6.656307
  C      -6.071719     -2.026178      5.514711
  N      -7.202561     -1.572482      5.003220
  C      -7.792996     -0.541841      5.680688
  C      -8.990669      0.018853      5.174056
  C      -9.562267      1.111887      5.793235
  C      -8.961427      1.683231      6.936313
  C      -7.809163      1.137160      7.470070
  C      -7.208472      0.004047      6.867436
  H      -4.669884      5.400649      7.403819
  H      -4.883566      4.071315      8.560187
  H      -5.488358      2.544815      6.550774
  H      -6.403099      5.403630      5.833411
  H      -7.135497      0.983056      2.813386
  H     -10.523019      3.821749      1.565180
  H     -11.383665      6.044889      2.349287
  H     -10.266834      7.188880      4.266375
  H      -8.329820      6.145993      5.381899
  H      -0.383430      2.833451      3.196296
  H      -2.020498      2.239008      3.472694
  H       0.473454      0.511577      4.049204
  H      -0.665670     -1.291825      3.089786
  H      -4.488680      1.811309      0.924938
  H      -6.429215     -2.325826      1.273392
  H      -5.732338     -4.521552      2.245831
  H      -3.509309     -4.745917      3.350031
  H      -1.979457     -2.823687      3.486520
  H      -2.316518     -1.286949      8.227239
  H      -3.307184     -0.668459      6.899778
  H      -3.753107      0.189572      9.837015
  H      -6.059413      0.172341      9.360175
  H      -5.572589     -2.827607      4.961465
  H      -9.417255     -0.413825      4.268172
  H     -10.467320      1.559627      5.379297
  H      -9.404490      2.570097      7.391612
  H      -7.344207      1.601016      8.340080
  N      -3.577357      1.589838      5.553432
  N      -4.492821      1.081983      4.861176
  H      -4.144595      0.380488      4.190151
  H      -5.973994      1.997366      4.517560
93
Coordinates from ORCA-job orca E -6255.486211445424
  N      -3.161960      3.919330      7.372868
  Mo     -2.313030      2.287278      6.599132
  N      -2.095824      0.781397      7.856510
  C      -1.040760      0.840339      8.867235
  C      -0.652464      2.288455      9.137955
  N      -0.593265      3.046075      7.863465
  C      -0.866228      4.491229      8.040233
  C      -2.350122      4.712683      8.293129
  C       0.649002      2.785251      7.098622
  C       0.406721      3.031286      5.614844
  N      -0.886347      2.475543      5.228388
  H      -2.565036      5.791281      8.166060
  H      -2.610421      4.477220      9.346972
  H      -0.580152      4.989225      7.103532
  H      -0.251218      4.913427      8.855960
  H       1.228269      2.554489      5.049396
  H       0.459462      4.112785      5.373835
  H       0.899497      1.725513      7.246660
  H       1.484536      3.395079      7.487144
  H      -1.374308      0.389836      9.819649
  H      -0.162725      0.246595      8.540041
  H      -1.432285      2.756294      9.753948
  H       0.306730      2.362486      9.681097
  C      -4.583681      4.289572      7.511735
  C      -5.498435      3.629581      6.540806
  C      -6.333503      4.315265      5.705079
  C      -7.140525      3.752044      4.675684
  N      -6.828101      2.496331      4.175620
  C      -7.505590      1.942945      3.142888
  N      -8.517679      2.485010      2.519648
  C      -8.927547      3.734762      2.981163
  C     -10.026650      4.346431      2.360887
  C     -10.492897      5.590109      2.788833
  C      -9.862295      6.238147      3.858682
  C      -8.770145      5.651385      4.491281
  C      -8.267022      4.402664      4.063665
  C      -0.998695      2.142819      3.803346
  C      -0.504831      0.748736      3.569608
  C      -1.152975     -0.290463      2.998999
  C      -2.482586     -0.262377      2.395399
  N      -2.926035      0.879381      1.856237
  C      -4.185826      0.889544      1.355517
  N      -5.043674     -0.111421      1.293110
  C      -4.612244     -1.302550      1.808931
  C      -5.482320     -2.418784      1.767869
  C      -5.082391     -3.628334      2.295835
  C      -3.809841     -3.762285      2.897970
  C      -2.945564     -2.687445      2.959250
  C      -3.315673     -1.437373      2.402075
  C      -2.918450     -0.434845      7.919416
  C      -4.051893     -0.180772      8.869655
  C      -5.374198     -0.205614      8.604530
  C      -6.004608     -0.645031      7.359061
  N      -5.448578     -1.655790      6.681509
  C      -6.062972     -2.049675      5.540876
  N      -7.190370     -1.594118      5.023069
  C      -7.780642     -0.559410      5.694769
  C      -8.975498      0.002046      5.181852
  C      -9.548285      1.097336      5.796423
  C      -8.951942      1.669346      6.941437
  C      -7.801534      1.123984      7.479783
  C      -7.199243     -0.010921      6.881667
  H      -4.673885      5.388657      7.410327
  H      -4.895183      4.049795      8.554051
  H      -5.499390      2.540772      6.538760
  H      -6.391973      5.402831      5.812845
  H      -7.136488      0.966276      2.818158
  H     -10.504445      3.813870      1.536796
  H     -11.350144      6.051421      2.295955
  H     -10.232329      7.204321      4.207079
  H      -8.307140      6.157113      5.339378
  H      -0.404485      2.857775      3.200411
  H      -2.036887      2.249597      3.473385
  H       0.472533      0.532409      4.016129
  H      -0.665962     -1.266442      3.039371
  H      -4.522292      1.850339      0.953666
  H      -6.466629     -2.282568      1.318985
  H      -5.757233     -4.485241      2.266451
  H      -3.514357     -4.721201      3.326654
  H      -1.978267     -2.802507      3.447566
  H      -2.307653     -1.293506      8.258908
  H      -3.298190     -0.687271      6.924798
  H      -3.748302      0.189731      9.855171
  H      -6.052853      0.171781      9.373605
  H      -5.564392     -2.855981      4.993436
  H      -9.400494     -0.433422      4.276689
  H     -10.451720      1.544775      5.378626
  H      -9.396248      2.556551      7.394826
  H      -7.341548      1.585070      8.353891
  N      -3.582759      1.566224      5.573700
  N      -4.503151      1.055119      4.890545
  H      -4.171226      0.306916      4.262716
  H      -5.974019      1.983302      4.518202
93
Coordinates from ORCA-job orca E -6255.486323808508
  N      -3.165789      3.905981      7.377855
  Mo     -2.312631      2.273526      6.609966
  N      -2.085199      0.771621      7.872082
  C      -1.025104      0.836729      8.877067
  C      -0.640874      2.286719      9.143749
  N      -0.592554      3.042674      7.867879
  C      -0.872771      4.486627      8.045097
  C      -2.357430      4.699560      8.301081
  C       0.647630      2.788136      7.096879
  C       0.397431      3.034611      5.614409
  N      -0.894706      2.472700      5.231797
  H      -2.578331      5.777532      8.178882
  H      -2.614797      4.458078      9.354279
  H      -0.591764      4.986326      7.107778
  H      -0.257992      4.911745      8.859449
  H       1.219402      2.562721      5.045367
  H       0.443939      4.116646      5.374309
  H       0.903723      1.729347      7.242862
  H       1.482255      3.401442      7.482147
  H      -1.350965      0.385072      9.831548
  H      -0.145860      0.247320      8.545307
  H      -1.418129      2.752634      9.764377
  H       0.321646      2.364814      9.680452
  C      -4.588893      4.274649      7.510427
  C      -5.499500      3.617889      6.533711
  C      -6.330866      4.303005      5.694461
  C      -7.132687      3.736386      4.662524
  N      -6.821505      2.476217      4.173073
  C      -7.491946      1.918748      3.138294
  N      -8.497247      2.460057      2.503857
  C      -8.904527      3.715572      2.951974
  C      -9.993218      4.329548      2.315508
  C     -10.453315      5.581188      2.726162
  C      -9.828669      6.234425      3.796484
  C      -8.748111      5.644872      4.446293
  C      -8.249987      4.388443      4.035182
  C      -1.015590      2.158754      3.803588
  C      -0.517376      0.770324      3.547190
  C      -1.168905     -0.262599      2.969669
  C      -2.506214     -0.225907      2.382725
  N      -2.952894      0.920804      1.858819
  C      -4.219633      0.938588      1.376324
  N      -5.081005     -0.059414      1.316931
  C      -4.646935     -1.255466      1.818315
  C      -5.521677     -2.368431      1.782412
  C      -5.118913     -3.582250      2.297993
  C      -3.838844     -3.724083      2.882258
  C      -2.969622     -2.652969      2.937647
  C      -3.343057     -1.398112      2.393209
  C      -2.904360     -0.446549      7.943041
  C      -4.040032     -0.186261      8.888978
  C      -5.362003     -0.210755      8.622166
  C      -5.993552     -0.656828      7.379788
  N      -5.440372     -1.673032      6.707699
  C      -6.056964     -2.072109      5.570273
  N      -7.182938     -1.615869      5.049858
  C      -7.770406     -0.575584      5.715911
  C      -8.963819     -0.013566      5.200422
  C      -9.536333      1.083636      5.812592
  C      -8.940524      1.657001      6.957351
  C      -7.789336      1.113486      7.495469
  C      -7.187699     -0.023260      6.900204
  H      -4.678849      5.374339      7.413140
  H      -4.905589      4.030937      8.550248
  H      -5.503657      2.528886      6.530832
  H      -6.386999      5.391069      5.797899
  H      -7.122110      0.939904      2.822214
  H     -10.466275      3.793213      1.491186
  H     -11.301646      6.044533      2.219854
  H     -10.194367      7.207102      4.131483
  H      -8.288908      6.155628      5.293479
  H      -0.428811      2.884544      3.206054
  H      -2.056452      2.265198      3.481755
  H       0.465939      0.552754      3.979307
  H      -0.679511     -1.238122      2.989221
  H      -4.559924      1.903672      0.988466
  H      -6.511670     -2.225955      1.348169
  H      -5.797142     -4.436638      2.272683
  H      -3.540883     -4.686826      3.300514
  H      -1.995915     -2.773908      3.411544
  H      -2.292871     -1.301234      8.291482
  H      -3.282452     -0.707917      6.949919
  H      -3.738000      0.191008      9.872478
  H      -6.040100      0.172308      9.388717
  H      -5.560841     -2.883493      5.027729
  H      -9.389867     -0.452024      4.297250
  H     -10.439999      1.530039      5.394479
  H      -9.385809      2.543724      7.410640
  H      -7.330598      1.573373      8.370822
  N      -3.582948      1.542048      5.593000
  N      -4.506149      1.027166      4.916833
  H      -4.190460      0.237034      4.332998
  H      -5.972771      1.964369      4.524128
93
Coordinates from ORCA-job orca E -6255.486386491442
  N      -3.165130      3.907795      7.381722
  Mo     -2.317083      2.269891      6.619974
  N      -2.084875      0.770691      7.886886
  C      -1.018806      0.837210      8.885196
  C      -0.632452      2.287433      9.147508
  N      -0.591498      3.041017      7.870183
  C      -0.871234      4.485488      8.046918
  C      -2.355237      4.698000      8.306773
  C       0.644246      2.785888      7.091917
  C       0.385845      3.033944      5.610990
  N      -0.908298      2.471845      5.232955
  H      -2.576564      5.776451      8.189003
  H      -2.610225      4.452542      9.359731
  H      -0.593404      4.984589      7.108348
  H      -0.253862      4.911149      8.858993
  H       1.205538      2.563260      5.037619
  H       0.430714      4.116271      5.371792
  H       0.900231      1.726647      7.235474
  H       1.481664      3.398182      7.472937
  H      -1.338395      0.385542      9.841755
  H      -0.140943      0.248504      8.548275
  H      -1.405268      2.755149      9.772285
  H       0.333428      2.365013      9.678258
  C      -4.586584      4.283385      7.508054
  C      -5.495595      3.631400      6.527540
  C      -6.325966      4.318383      5.688833
  C      -7.127418      3.752693      4.656383
  N      -6.819260      2.490810      4.168463
  C      -7.490582      1.933303      3.133794
  N      -8.495318      2.475023      2.499779
  C      -8.899707      3.732486      2.945854
  C      -9.987454      4.347512      2.308914
  C     -10.443386      5.601659      2.715980
  C      -9.815625      6.256619      3.783375
  C      -8.736393      5.665958      4.434133
  C      -8.242588      4.406440      4.026836
  C      -1.036388      2.167491      3.803257
  C      -0.531059      0.784087      3.534012
  C      -1.182016     -0.249420      2.956673
  C      -2.524656     -0.216279      2.379960
  N      -2.979213      0.927724      1.858319
  C      -4.246134      0.937408      1.375579
  N      -5.098715     -0.067778      1.310770
  C      -4.657775     -1.260241      1.814349
  C      -5.524783     -2.379576      1.778318
  C      -5.114738     -3.589505      2.296919
  C      -3.834594     -3.721755      2.883353
  C      -2.972621     -2.644783      2.938217
  C      -3.354126     -1.393280      2.391589
  C      -2.899771     -0.449878      7.960473
  C      -4.040095     -0.189642      8.901054
  C      -5.361241     -0.220058      8.630175
  C      -5.987355     -0.672541      7.387265
  N      -5.429870     -1.690000      6.720468
  C      -6.042065     -2.093629      5.582087
  N      -7.165026     -1.638605      5.054524
  C      -7.756557     -0.596687      5.714676
  C      -8.946962     -0.036235      5.190972
  C      -9.524282      1.061073      5.798292
  C      -8.936002      1.636631      6.945919
  C      -7.787218      1.095159      7.491351
  C      -7.180622     -0.041595      6.900701
  H      -4.671147      5.383737      7.411767
  H      -4.908844      4.040431      8.546358
  H      -5.503293      2.542560      6.522472
  H      -6.381851      5.406014      5.793811
  H      -7.118814      0.955502      2.815589
  H     -10.462553      3.810105      1.486439
  H     -11.291080      6.065585      2.209167
  H     -10.178012      7.231293      4.115386
  H      -8.274494      6.178269      5.278862
  H      -0.457645      2.901157      3.207353
  H      -2.079634      2.268999      3.487911
  H       0.458514      0.571334      3.954128
  H      -0.686461     -1.222154      2.964918
  H      -4.593121      1.899946      0.985806
  H      -6.515084     -2.244580      1.342328
  H      -5.787256     -4.448453      2.272096
  H      -3.530856     -4.681834      3.303548
  H      -1.998486     -2.757712      3.413476
  H      -2.287479     -1.301139      8.315530
  H      -3.274111     -0.717161      6.967374
  H      -3.742810      0.193295      9.883942
  H      -6.042720      0.162893      9.393756
  H      -5.542947     -2.906612      5.044707
  H      -9.367558     -0.476771      4.286245
  H     -10.425638      1.506335      5.374186
  H      -9.385667      2.523528      7.394786
  H      -7.335016      1.555079      8.370141
  N      -3.591588      1.532271      5.613585
  N      -4.518746      1.015150      4.945555
  H      -4.224039      0.179275      4.417299
  H      -5.984177      1.967232      4.530697
93
Coordinates from ORCA-job orca E -6255.486411119758
  N      -3.183368      3.893678      7.394654
  Mo     -2.325880      2.262049      6.629186
  N      -2.075544      0.760414      7.890601
  C      -1.004853      0.832083      8.883425
  C      -0.629459      2.284539      9.148675
  N      -0.601217      3.043292      7.874266
  C      -0.892604      4.484661      8.057931
  C      -2.377634      4.685114      8.322207
  C       0.632449      2.800976      7.088754
  C       0.365086      3.051414      5.609949
  N      -0.926240      2.480242      5.236619
  H      -2.606704      5.762433      8.209529
  H      -2.628973      4.433160      9.374488
  H      -0.621426      4.989866      7.120736
  H      -0.276377      4.911913      8.869984
  H       1.185869      2.589925      5.030685
  H       0.399085      4.134819      5.374142
  H       0.897550      1.743458      7.227579
  H       1.466771      3.418649      7.467449
  H      -1.316417      0.375314      9.840272
  H      -0.124093      0.251050      8.540726
  H      -1.403413      2.743347      9.778666
  H       0.338050      2.368339      9.675510
  C      -4.605761      4.266812      7.516169
  C      -5.509904      3.615006      6.530822
  C      -6.330015      4.303552      5.682833
  C      -7.125758      3.738188      4.645774
  N      -6.825696      2.468674      4.172340
  C      -7.493138      1.908145      3.136566
  N      -8.485563      2.454621      2.487548
  C      -8.878731      3.722150      2.915138
  C      -9.949542      4.344660      2.257029
  C     -10.392878      5.609775      2.643467
  C      -9.769877      6.267801      3.711913
  C      -8.707479      5.669717      4.383436
  C      -8.225821      4.399062      3.996797
  C      -1.062365      2.184673      3.805760
  C      -0.551349      0.805523      3.524086
  C      -1.200892     -0.227505      2.944179
  C      -2.544903     -0.196821      2.370069
  N      -3.003062      0.947418      1.852979
  C      -4.269028      0.954705      1.367746
  N      -5.118207     -0.053079      1.298976
  C      -4.674200     -1.245444      1.800182
  C      -5.537916     -2.367268      1.760838
  C      -5.125605     -3.576730      2.278810
  C      -3.845557     -3.706924      2.866004
  C      -2.986161     -2.627923      2.922572
  C      -3.370657     -1.376466      2.377894
  C      -2.879373     -0.467239      7.964870
  C      -4.014393     -0.216892      8.914206
  C      -5.336872     -0.246551      8.652254
  C      -5.972055     -0.688622      7.410475
  N      -5.424679     -1.705372      6.734382
  C      -6.048455     -2.099795      5.598710
  N      -7.171859     -1.634605      5.080905
  C      -7.751270     -0.591043      5.749364
  C      -8.940098     -0.018057      5.236161
  C      -9.506546      1.078467      5.855386
  C      -8.907591      1.641480      7.003818
  C      -7.758728      1.088971      7.537416
  C      -7.164327     -0.047590      6.935398
  H      -4.690688      5.367020      7.420315
  H      -4.932826      4.022629      8.552594
  H      -5.520073      2.526167      6.526934
  H      -6.381442      5.391749      5.783771
  H      -7.128507      0.923559      2.830965
  H     -10.421548      3.804374      1.434605
  H     -11.227291      6.079633      2.120427
  H     -10.122264      7.251421      4.027891
  H      -8.249336      6.185516      5.228025
  H      -0.492997      2.925845      3.210179
  H      -2.108694      2.281267      3.499539
  H       0.440833      0.594028      3.938878
  H      -0.702230     -1.198637      2.946992
  H      -4.619009      1.918053      0.982760
  H      -6.528010     -2.234356      1.323717
  H      -5.795970     -4.437289      2.252160
  H      -3.539951     -4.666752      3.285554
  H      -2.011568     -2.739331      3.397321
  H      -2.258428     -1.314740      8.313629
  H      -3.257735     -0.735373      6.973460
  H      -3.710990      0.159663      9.897704
  H      -6.013105      0.130907      9.423337
  H      -5.559520     -2.914559      5.054682
  H      -9.368374     -0.448479      4.330059
  H     -10.407476      1.532916      5.439946
  H      -9.349427      2.526668      7.463197
  H      -7.295376      1.542190      8.413836
  N      -3.596638      1.517577      5.622814
  N      -4.520808      0.996157      4.954192
  H      -4.228559      0.147210      4.446765
  H      -5.990321      1.948592      4.536365
93
Coordinates from ORCA-job orca E -6255.486428014078
  N      -3.175015      3.899375      7.391903
  Mo     -2.320521      2.266149      6.626212
  N      -2.076736      0.763579      7.888277
  C      -1.006501      0.831505      8.881739
  C      -0.627346      2.282629      9.148415
  N      -0.595326      3.042205      7.874706
  C      -0.883647      4.483955      8.059320
  C      -2.368517      4.687292      8.322014
  C       0.638539      2.797112      7.090376
  C       0.373698      3.049037      5.611226
  N      -0.918362      2.480639      5.235937
  H      -2.594802      5.765454      8.210863
  H      -2.621828      4.434157      9.373650
  H      -0.610137      4.989562      7.122948
  H      -0.267537      4.909072      8.872626
  H       1.194302      2.586836      5.032356
  H       0.409566      4.132764      5.376580
  H       0.900351      1.738605      7.228836
  H       1.474194      3.412318      7.470515
  H      -1.319981      0.374998      9.838096
  H      -0.127116      0.248322      8.539297
  H      -1.400978      2.743052      9.777664
  H       0.339525      2.363033      9.677010
  C      -4.595890      4.277088      7.510332
  C      -5.500326      3.625784      6.525002
  C      -6.327530      4.313489      5.683265
  C      -7.123988      3.747173      4.647678
  N      -6.821265      2.478930      4.172327
  C      -7.490722      1.916399      3.138715
  N      -8.488855      2.458505      2.495270
  C      -8.885580      3.724012      2.926042
  C      -9.964216      4.340859      2.275510
  C     -10.412824      5.602629      2.666500
  C      -9.786644      6.263188      3.731471
  C      -8.716399      5.671000      4.395301
  C      -8.230050      4.403302      4.004640
  C      -1.052621      2.181163      3.805482
  C      -0.544762      0.799328      3.529631
  C      -1.197066     -0.234515      2.953957
  C      -2.539320     -0.202555      2.375732
  N      -2.994138      0.942477      1.857024
  C      -4.257449      0.950971      1.364879
  N      -5.107146     -0.056159      1.292144
  C      -4.667538     -1.248333      1.797951
  C      -5.532469     -2.369165      1.755856
  C      -5.125088     -3.578134      2.278844
  C      -3.848814     -3.709012      2.873825
  C      -2.988073     -2.631057      2.932609
  C      -3.367394     -1.380509      2.382533
  C      -2.885351     -0.460777      7.962370
  C      -4.022543     -0.206859      8.908464
  C      -5.344813     -0.236626      8.644332
  C      -5.978056     -0.683824      7.403382
  N      -5.428689     -1.702712      6.732219
  C      -6.052566     -2.104961      5.599151
  N      -7.177581     -1.645810      5.080081
  C      -7.759152     -0.600090      5.743116
  C      -8.949454     -0.033292      5.226986
  C      -9.517721      1.065865      5.839268
  C      -8.919384      1.637692      6.983638
  C      -7.769424      1.090797      7.520935
  C      -7.172593     -0.048178      6.925569
  H      -4.678556      5.377427      7.412681
  H      -4.924797      4.035610      8.547007
  H      -5.505869      2.537165      6.516709
  H      -6.384868      5.400803      5.788536
  H      -7.125674      0.931719      2.833231
  H     -10.438457      3.798538      1.455748
  H     -11.253538      6.068014      2.149604
  H     -10.142788      7.244096      4.050921
  H      -8.256471      6.188422      5.237908
  H      -0.480846      2.919287      3.208651
  H      -2.098430      2.278642      3.497731
  H       0.446814      0.586818      3.945590
  H      -0.701364     -1.207253      2.961365
  H      -4.604065      1.914628      0.977219
  H      -6.519762     -2.235983      1.312448
  H      -5.796686     -4.437744      2.250223
  H      -3.547481     -4.668096      3.297975
  H      -2.016154     -2.742635      3.412720
  H      -2.268222     -1.310093      8.313940
  H      -3.262055     -0.729103      6.970339
  H      -3.720882      0.172065      9.891591
  H      -6.022160      0.143151      9.413318
  H      -5.562546     -2.922001      5.059681
  H      -9.376382     -0.469634      4.323163
  H     -10.419252      1.516207      5.420884
  H      -9.363098      2.525309      7.436947
  H      -7.305928      1.551749      8.393527
  N      -3.590238      1.526077      5.615554
  N      -4.512549      1.006643      4.943055
  H      -4.217626      0.158468      4.436046
  H      -5.986378      1.961805      4.535013
93
Coordinates from ORCA-job orca E -6255.486427759120
  N      -3.177167      3.906368      7.397729
  Mo     -2.325490      2.270541      6.634329
  N      -2.075659      0.768720      7.896410
  C      -1.003790      0.838939      8.887971
  C      -0.625160      2.290733      9.150923
  N      -0.596587      3.048273      7.876038
  C      -0.883896      4.490183      8.059410
  C      -2.368110      4.694528      8.325456
  C       0.634345      2.801119      7.087889
  C       0.364916      3.050214      5.608957
  N      -0.928560      2.481721      5.239558
  H      -2.593638      5.772766      8.213409
  H      -2.619167      4.442919      9.377976
  H      -0.612522      4.994607      7.121742
  H      -0.265648      4.916040      8.870730
  H       1.183273      2.586651      5.027994
  H       0.400129      4.133610      5.372142
  H       0.895898      1.742658      7.227632
  H       1.471730      3.416548      7.463948
  H      -1.315789      0.385027      9.846128
  H      -0.125069      0.254706      8.545657
  H      -1.398256      2.751366      9.780764
  H       0.342521      2.373093      9.677731
  C      -4.597008      4.287212      7.515104
  C      -5.501063      3.634898      6.529632
  C      -6.322754      4.324043      5.683401
  C      -7.117490      3.760091      4.645415
  N      -6.812953      2.494083      4.165529
  C      -7.483486      1.933355      3.131235
  N      -8.482828      2.476177      2.490352
  C      -8.879572      3.740540      2.924277
  C      -9.959927      4.357616      2.276930
  C     -10.410456      5.617248      2.672807
  C      -9.783260      6.275885      3.738260
  C      -8.710639      5.683911      4.398116
  C      -8.223483      4.417670      4.003766
  C      -1.069322      2.178235      3.810488
  C      -0.562647      0.795713      3.535053
  C      -1.215728     -0.238759      2.961301
  C      -2.558851     -0.208876      2.385902
  N      -3.018921      0.937845      1.875328
  C      -4.284052      0.945702      1.388111
  N      -5.131397     -0.063152      1.313358
  C      -4.686257     -1.256944      1.810143
  C      -5.548069     -2.379855      1.764313
  C      -5.134865     -3.591394      2.276452
  C      -3.855622     -3.722889      2.864769
  C      -2.998186     -2.642541      2.928134
  C      -3.383377     -1.389414      2.388379
  C      -2.878328     -0.459499      7.969120
  C      -4.018987     -0.211868      8.912770
  C      -5.340072     -0.246039      8.643152
  C      -5.964654     -0.694207      7.397914
  N      -5.410033     -1.713996      6.732555
  C      -6.027206     -2.120215      5.597062
  N      -7.149867     -1.664048      5.070636
  C      -7.736018     -0.616824      5.727116
  C      -8.925023     -0.054056      5.203724
  C      -9.497428      1.046858      5.808790
  C      -8.904323      1.625259      6.952237
  C      -7.756540      1.081336      7.498138
  C      -7.156286     -0.060190      6.910821
  H      -4.678392      5.387405      7.414181
  H      -4.927027      4.048732      8.552184
  H      -5.509921      2.546426      6.524601
  H      -6.378507      5.411397      5.788886
  H      -7.119928      0.948599      2.824048
  H     -10.434878      3.816715      1.456665
  H     -11.252935      6.082716      2.158875
  H     -10.140486      7.255020      4.061373
  H      -8.250791      6.199587      5.241786
  H      -0.500982      2.915024      3.209066
  H      -2.116966      2.274607      3.508637
  H       0.429938      0.583006      3.948893
  H      -0.719307     -1.211096      2.967982
  H      -4.633608      1.909969      1.005157
  H      -6.537614     -2.246606      1.325950
  H      -5.804200     -4.452672      2.244839
  H      -3.549781     -4.683850      3.281183
  H      -2.023983     -2.754878      3.403260
  H      -2.257229     -1.305212      8.321797
  H      -3.251230     -0.729961      6.976405
  H      -3.721708      0.165072      9.897935
  H      -6.023110      0.128920      9.409593
  H      -5.534196     -2.939009      5.063295
  H      -9.347086     -0.494365      4.299593
  H     -10.397312      1.494485      5.383955
  H      -9.350527      2.515417      7.398428
  H      -7.296692      1.547868      8.369896
  N      -3.596268      1.528279      5.626776
  N      -4.517719      1.006282      4.954874
  H      -4.222646      0.152696      4.457350
  H      -5.980220      1.969017      4.533342
93
Coordinates from ORCA-job orca E -6255.486443813844
  N      -3.181542      3.904435      7.399817
  Mo     -2.330948      2.270740      6.630023
  N      -2.079078      0.763946      7.885968
  C      -1.005261      0.829886      8.875763
  C      -0.626798      2.280626      9.144634
  N      -0.600858      3.043937      7.873107
  C      -0.888281      4.484905      8.062969
  C      -2.372187      4.688145      8.330559
  C       0.629001      2.801407      7.082115
  C       0.357318      3.056268      5.604954
  N      -0.935229      2.487007      5.234889
  H      -2.597544      5.766692      8.223339
  H      -2.622798      4.432036      9.381842
  H      -0.617615      4.993339      7.127336
  H      -0.269574      4.907292      8.875690
  H       1.175676      2.596180      5.021271
  H       0.390500      4.140407      5.372454
  H       0.891767      1.742829      7.217015
  H       1.466191      3.415919      7.459356
  H      -1.315147      0.371484      9.832478
  H      -0.126970      0.247564      8.528950
  H      -1.399018      2.737877      9.778015
  H       0.341785      2.361097      9.670086
  C      -4.600229      4.289339      7.515620
  C      -5.505534      3.637204      6.531336
  C      -6.326361      4.327211      5.684572
  C      -7.123475      3.763747      4.648387
  N      -6.821457      2.496345      4.169063
  C      -7.495620      1.935724      3.137153
  N      -8.493577      2.481011      2.495890
  C      -8.886853      3.746705      2.928501
  C      -9.965028      4.366109      2.279966
  C     -10.411434      5.628100      2.673568
  C      -9.781960      6.286460      3.737931
  C      -8.711237      5.691838      4.398676
  C      -8.228216      4.423378      4.006565
  C      -1.071334      2.181072      3.805784
  C      -0.555781      0.801344      3.534150
  C      -1.201618     -0.237728      2.961458
  C      -2.542738     -0.216661      2.381919
  N      -3.004404      0.924389      1.860099
  C      -4.268258      0.924657      1.369354
  N      -5.112727     -0.087096      1.300668
  C      -4.665372     -1.275400      1.808389
  C      -5.524121     -2.400805      1.770399
  C      -5.108799     -3.606852      2.294165
  C      -3.830742     -3.729846      2.887059
  C      -2.976448     -2.646723      2.943184
  C      -3.363604     -1.399457      2.391330
  C      -2.881934     -0.464386      7.954190
  C      -4.018726     -0.220579      8.903212
  C      -5.340670     -0.251932      8.638054
  C      -5.970183     -0.691353      7.392113
  N      -5.416344     -1.704078      6.715589
  C      -6.036753     -2.101153      5.578383
  N      -7.161233     -1.641143      5.059331
  C      -7.745959     -0.599969      5.726896
  C      -8.936628     -0.032608      5.211750
  C      -9.507930      1.062484      5.828779
  C      -8.912221      1.629747      6.976338
  C      -7.762765      1.081105      7.513953
  C      -7.163434     -0.054078      6.914241
  H      -4.678491      5.389384      7.412107
  H      -4.931778      4.054252      8.552873
  H      -5.516728      2.548621      6.528693
  H      -6.378960      5.415248      5.787972
  H      -7.133586      0.951128      2.829079
  H     -10.441457      3.825414      1.460384
  H     -11.252097      6.095751      2.158663
  H     -10.135643      7.267964      4.059292
  H      -8.249220      6.207911      5.240938
  H      -0.505362      2.920323      3.205164
  H      -2.118706      2.271050      3.500939
  H       0.436445      0.594984      3.951732
  H      -0.700693     -1.207555      2.973341
  H      -4.619094      1.884567      0.977078
  H      -6.512888     -2.274014      1.328426
  H      -5.775728     -4.470061      2.268554
  H      -3.523440     -4.686291      3.312969
  H      -2.003673     -2.751885      3.423056
  H      -2.260399     -1.312380      8.300065
  H      -3.258260     -0.729265      6.961423
  H      -3.717432      0.150001      9.889526
  H      -6.020664      0.119071      9.409081
  H      -5.544475     -2.914343      5.035583
  H      -9.361176     -0.464897      4.304818
  H     -10.409286      1.513854      5.410634
  H      -9.357436      2.515061      7.432460
  H      -7.301617      1.538732      8.389367
  N      -3.602375      1.530682      5.621474
  N      -4.523360      1.009618      4.947690
  H      -4.228032      0.153857      4.453078
  H      -5.990050      1.972916      4.534818
93
Coordinates from ORCA-job orca E -6255.486453014306
  N      -3.180674      3.901684      7.400411
  Mo     -2.328714      2.268201      6.631608
  N      -2.076591      0.761764      7.888261
  C      -1.002412      0.827878      8.877510
  C      -0.624362      2.278728      9.146809
  N      -0.599354      3.042393      7.875526
  C      -0.888264      4.483081      8.066269
  C      -2.372604      4.684519      8.333358
  C       0.630916      2.801009      7.084555
  C       0.359016      3.056389      5.607402
  N      -0.933235      2.485933      5.236423
  H      -2.598856      5.763224      8.228021
  H      -2.623518      4.426120      9.384138
  H      -0.617684      4.992618      7.131166
  H      -0.270347      4.905400      8.879674
  H       1.178100      2.597806      5.023588
  H       0.391074      4.140864      5.375786
  H       0.894431      1.742412      7.219006
  H       1.467728      3.416052      7.462333
  H      -1.311474      0.368899      9.834191
  H      -0.124063      0.246203      8.529925
  H      -1.396313      2.735439      9.780873
  H       0.344519      2.359451      9.671694
  C      -4.599720      4.286171      7.513665
  C      -5.503336      3.634396      6.527546
  C      -6.325225      4.323243      5.681377
  C      -7.120964      3.757333      4.645210
  N      -6.818877      2.488402      4.170997
  C      -7.491669      1.923778      3.140647
  N      -8.489085      2.466486      2.496418
  C      -8.882510      3.734146      2.923650
  C      -9.959515      4.351780      2.271194
  C     -10.405288      5.615733      2.658736
  C      -9.777210      6.277693      3.721753
  C      -8.708346      5.684771      4.387053
  C      -8.225090      4.414703      4.000175
  C      -1.070344      2.184935      3.806397
  C      -0.556223      0.805601      3.530083
  C      -1.203819     -0.231211      2.954825
  C      -2.546832     -0.206963      2.378870
  N      -3.008682      0.935834      1.861281
  C      -4.273813      0.938465      1.373908
  N      -5.119268     -0.072401      1.304487
  C      -4.671331     -1.262884      1.806498
  C      -5.530659     -2.387945      1.766272
  C      -5.114392     -3.596157      2.283996
  C      -3.834618     -3.721998      2.872577
  C      -2.979524     -2.639525      2.930339
  C      -3.368076     -1.389620      2.385434
  C      -2.881190     -0.465494      7.958463
  C      -4.017601     -0.218151      8.907209
  C      -5.339867     -0.247247      8.643063
  C      -5.972675     -0.689623      7.399888
  N      -5.422675     -1.706078      6.725589
  C      -6.045989     -2.104885      5.590834
  N      -7.170460     -1.643807      5.072511
  C      -7.751998     -0.599667      5.738244
  C      -8.941624     -0.030555      5.223014
  C      -9.509722      1.067187      5.838385
  C      -8.911618      1.635318      6.984400
  C      -7.762129      1.086111      7.520910
  C      -7.165954     -0.051627      6.922793
  H      -4.678245      5.386383      7.410953
  H      -4.933069      4.050174      8.550173
  H      -5.512879      2.545713      6.522993
  H      -6.379177      5.411080      5.784214
  H      -7.128478      0.938381      2.836195
  H     -10.434945      3.808255      1.452947
  H     -11.244700      6.081979      2.140492
  H     -10.130633      7.260634      4.038497
  H      -8.247143      6.203972      5.227884
  H      -0.504326      2.925927      3.207771
  H      -2.117767      2.276455      3.502438
  H       0.436433      0.597227      3.945399
  H      -0.703458     -1.201561      2.962018
  H      -4.625782      1.900368      0.987114
  H      -6.520640     -2.259081      1.327649
  H      -5.781613     -4.459165      2.256395
  H      -3.526218     -4.680516      3.292902
  H      -2.004993     -2.747149      3.406083
  H      -2.260915     -1.313892      8.306326
  H      -3.257977     -0.731818      6.966071
  H      -3.715231      0.154697      9.892390
  H      -6.017990      0.128084      9.413569
  H      -5.555314     -2.919549      5.048435
  H      -9.368314     -0.464009      4.317687
  H     -10.410868      1.519145      5.420802
  H      -9.354586      2.522173      7.439872
  H      -7.298635      1.544402      8.394801
  N      -3.598946      1.527625      5.622080
  N      -4.518407      1.005791      4.946746
  H      -4.222970      0.146960      4.457798
  H      -5.985601      1.968836      4.536011
93
Coordinates from ORCA-job orca E -6255.486459494726
  N      -3.181160      3.903274      7.402814
  Mo     -2.329951      2.269294      6.634038
  N      -2.075424      0.762496      7.890017
  C      -1.000465      0.828728      8.878301
  C      -0.622746      2.279677      9.147475
  N      -0.599360      3.043520      7.876318
  C      -0.888319      4.484122      8.067744
  C      -2.372533      4.685272      8.336011
  C       0.630037      2.802334      7.083796
  C       0.356218      3.057747      5.606980
  N      -0.936275      2.486645      5.237444
  H      -2.598792      5.764070      8.231734
  H      -2.622694      4.425973      9.386724
  H      -0.618568      4.994074      7.132632
  H      -0.269862      4.906204      8.880855
  H       1.174869      2.599836      5.022068
  H       0.387322      4.142289      5.375632
  H       0.893877      1.743770      7.217850
  H       1.467227      3.417491      7.460563
  H      -1.308493      0.369513      9.835213
  H      -0.122275      0.247370      8.529773
  H      -1.394313      2.735859      9.782398
  H       0.346592      2.360783      9.671455
  C      -4.599684      4.289871      7.514398
  C      -5.503532      3.637149      6.528994
  C      -6.324824      4.325613      5.681961
  C      -7.120093      3.759212      4.645654
  N      -6.817347      2.490400      4.171675
  C      -7.489300      1.925590      3.140911
  N      -8.486730      2.467824      2.496271
  C      -8.880515      3.735548      2.922951
  C      -9.957131      4.352969      2.269649
  C     -10.403052      5.617107      2.656411
  C      -9.775487      6.279471      3.719481
  C      -8.707061      5.686745      4.385669
  C      -8.223726      4.416434      3.999663
  C      -1.074798      2.184591      3.807782
  C      -0.560980      0.804985      3.532242
  C      -1.208521     -0.231935      2.957126
  C      -2.551168     -0.207747      2.380366
  N      -3.012839      0.935197      1.862927
  C      -4.277764      0.937901      1.375117
  N      -5.123282     -0.072865      1.305265
  C      -4.675479     -1.263499      1.806969
  C      -5.534601     -2.388683      1.765607
  C      -5.118321     -3.597238      2.282503
  C      -3.838789     -3.723277      2.871555
  C      -2.983958     -2.640653      2.930548
  C      -3.372406     -1.390430      2.386280
  C      -2.878507     -0.465804      7.959483
  C      -4.015791     -0.219906      8.907567
  C      -5.337794     -0.249393      8.642182
  C      -5.969204     -0.691171      7.398034
  N      -5.418233     -1.707205      6.723870
  C      -6.040527     -2.106045      5.588557
  N      -7.165316     -1.645993      5.070062
  C      -7.747948     -0.602402      5.735730
  C      -8.938232     -0.034672      5.220553
  C      -9.507335      1.062720      5.835674
  C      -8.909624      1.631815      6.981388
  C      -7.759675      1.083718      7.518091
  C      -7.162566     -0.053758      6.920329
  H      -4.676941      5.389964      7.409281
  H      -4.933996      4.056494      8.551204
  H      -5.513406      2.548425      6.525598
  H      -6.378269      5.413568      5.783880
  H      -7.126365      0.939798      2.837372
  H     -10.432073      3.809143      1.451324
  H     -11.242148      6.083209      2.137527
  H     -10.128988      7.262576      4.035631
  H      -8.246281      6.206394      5.226466
  H      -0.509507      2.925148      3.207940
  H      -2.122593      2.275772      3.504959
  H       0.431599      0.596468      3.947689
  H      -0.708197     -1.202283      2.964715
  H      -4.629530      1.899853      0.988351
  H      -6.524457     -2.259693      1.326739
  H      -5.785347     -4.460368      2.253881
  H      -3.530284     -4.682108      3.291073
  H      -2.009572     -2.748577      3.406469
  H      -2.257325     -1.313438      8.307585
  H      -3.254333     -0.732516      6.966843
  H      -3.714351      0.152443      9.893205
  H      -6.016937      0.124903      9.412292
  H      -5.549260     -2.920544      5.046477
  H      -9.364634     -0.468809      4.315424
  H     -10.408932      1.513686      5.418009
  H      -9.353282      2.518478      7.436589
  H      -7.296755      1.542506      8.392040
  N      -3.600181      1.528029      5.625082
  N      -4.518224      1.005047      4.948531
  H      -4.222272      0.143217      4.465271
  H      -5.983913      1.970528      4.537150
93
Coordinates from ORCA-job orca E -6255.486467166734
  N      -3.182016      3.905635      7.407052
  Mo     -2.332746      2.270916      6.637438
  N      -2.074399      0.762466      7.891109
  C      -0.997754      0.827531      8.877418
  C      -0.620131      2.278294      9.147731
  N      -0.599864      3.043723      7.877517
  C      -0.888665      4.484065      8.071650
  C      -2.372637      4.684730      8.341925
  C       0.627970      2.803816      7.082004
  C       0.350616      3.060355      5.606100
  N      -0.941909      2.487744      5.238610
  H      -2.598665      5.763840      8.240923
  H      -2.621735      4.422457      9.392082
  H      -0.620129      4.995664      7.137112
  H      -0.269305      4.904705      8.884797
  H       1.168680      2.604335      5.018930
  H       0.379607      4.145159      5.376047
  H       0.892678      1.745329      7.214552
  H       1.465619      3.419080      7.457416
  H      -1.303772      0.366945      9.834324
  H      -0.120071      0.246913      8.526309
  H      -1.390616      2.733104      9.784968
  H       0.350267      2.359352      9.669744
  C      -4.599330      4.296942      7.514532
  C      -5.503257      3.642835      6.530003
  C      -6.323501      4.330476      5.681342
  C      -7.118665      3.762703      4.645626
  N      -6.815017      2.493817      4.172498
  C      -7.486846      1.927735      3.142478
  N      -8.484939      2.468785      2.497665
  C      -8.879275      3.736636      2.923237
  C      -9.956344      4.352939      2.269667
  C     -10.402789      5.617223      2.655420
  C      -9.775298      6.280872      3.717736
  C      -8.706453      5.689211      4.384238
  C      -8.222639      4.418800      3.999262
  C      -1.081422      2.183902      3.809413
  C      -0.566205      0.804617      3.535102
  C      -1.211774     -0.232844      2.958911
  C      -2.553597     -0.209689      2.380354
  N      -3.015367      0.932984      1.862434
  C      -4.280462      0.935336      1.375159
  N      -5.126194     -0.075325      1.306400
  C      -4.677962     -1.265869      1.807858
  C      -5.536893     -2.391208      1.766807
  C      -5.119780     -3.599977      2.282604
  C      -3.839735     -3.725918      2.870603
  C      -2.985376     -2.642965      2.929908
  C      -3.374501     -1.392569      2.386454
  C      -2.876296     -0.466822      7.959172
  C      -4.014194     -0.222185      8.906855
  C      -5.335997     -0.251089      8.640359
  C      -5.966752     -0.692371      7.395695
  N      -5.415750     -1.708647      6.721867
  C      -6.037459     -2.107485      5.586249
  N      -7.162230     -1.647646      5.067471
  C      -7.745050     -0.604012      5.732933
  C      -8.935527     -0.036774      5.217632
  C      -9.504345      1.061372      5.831761
  C      -8.906421      1.631309      6.976907
  C      -7.756755      1.083164      7.514257
  C      -7.159754     -0.054831      6.917345
  H      -4.673446      5.396787      7.404827
  H      -4.936237      4.068667      8.551625
  H      -5.514131      2.554106      6.529137
  H      -6.376025      5.418708      5.781267
  H      -7.123553      0.941790      2.839870
  H     -10.431150      3.808110      1.451916
  H     -11.242230      6.082490      2.136357
  H     -10.129200      7.264111      4.033132
  H      -8.245776      6.209952      5.224418
  H      -0.517667      2.924420      3.208121
  H      -2.129653      2.273578      3.507451
  H       0.425986      0.596874      3.951917
  H      -0.710501     -1.202636      2.967187
  H      -4.632138      1.896863      0.987370
  H      -6.527169     -2.262278      1.328884
  H      -5.786497     -4.463326      2.253910
  H      -3.530413     -4.684983      3.289011
  H      -2.010710     -2.750946      3.405240
  H      -2.254377     -1.313841      8.307204
  H      -3.251338     -0.733471      6.966281
  H      -3.713299      0.149234      9.892985
  H      -6.015800      0.122943      9.410024
  H      -5.545808     -2.921759      5.044201
  H      -9.362170     -0.471627      4.312961
  H     -10.405858      1.512163      5.413660
  H      -9.349553      2.518605      7.431358
  H      -7.294158      1.542032      8.388333
  N      -3.602981      1.529216      5.628923
  N      -4.517534      1.004537      4.948622
  H      -4.220499      0.136330      4.477630
  H      -5.980969      1.973596      4.538126
93
Coordinates from ORCA-job orca E -6255.486470075255
  N      -3.181640      3.906667      7.408127
  Mo     -2.333091      2.271424      6.638951
  N      -2.073777      0.762842      7.892324
  C      -0.996924      0.827751      8.878317
  C      -0.619230      2.278543      9.148528
  N      -0.599542      3.043936      7.878264
  C      -0.888131      4.484360      8.072604
  C      -2.372045      4.685234      8.343257
  C       0.628016      2.804001      7.082232
  C       0.349789      3.060087      5.606413
  N      -0.942708      2.486773      5.239582
  H      -2.597873      5.764442      8.242827
  H      -2.620937      4.422468      9.393346
  H      -0.619795      4.995995      7.138027
  H      -0.268508      4.904818      8.885642
  H       1.167763      2.604397      5.018874
  H       0.378125      4.144868      5.376218
  H       0.893049      1.745622      7.214964
  H       1.465678      3.419598      7.457074
  H      -1.302668      0.367018      9.835235
  H      -0.119301      0.247232      8.526868
  H      -1.389442      2.733324      9.786116
  H       0.351405      2.359693      9.670078
  C      -4.598579      4.299580      7.513898
  C      -5.502490      3.644067      6.530251
  C      -6.323493      4.330558      5.681446
  C      -7.118690      3.761690      4.646274
  N      -6.814116      2.493044      4.173253
  C      -7.485212      1.926639      3.142948
  N      -8.483641      2.466968      2.497999
  C      -8.879153      3.734370      2.923746
  C      -9.956595      4.349997      2.270146
  C     -10.404072      5.613839      2.656114
  C      -9.777355      6.277757      3.718712
  C      -8.708148      5.686778      4.385295
  C      -8.223267      4.416880      4.000042
  C      -1.082393      2.181837      3.810703
  C      -0.567655      0.802167      3.537385
  C      -1.212791     -0.235055      2.960257
  C      -2.553891     -0.211020      2.379986
  N      -3.014028      0.931831      1.861134
  C      -4.278489      0.934970      1.372280
  N      -5.124944     -0.075035      1.302767
  C      -4.678198     -1.265887      1.804834
  C      -5.537889     -2.390616      1.762762
  C      -5.122207     -3.599688      2.279022
  C      -3.842878     -3.726500      2.868403
  C      -2.987802     -2.644163      2.928673
  C      -3.375488     -1.393422      2.384936
  C      -2.875750     -0.466441      7.960290
  C      -4.014036     -0.221202      8.907355
  C      -5.335680     -0.249406      8.640084
  C      -5.965849     -0.689832      7.394888
  N      -5.413898     -1.704952      6.720053
  C      -6.034808     -2.102835      5.583724
  N      -7.159896     -1.643371      5.065184
  C      -7.743736     -0.601007      5.731715
  C      -8.934759     -0.034418      5.216939
  C      -9.504785      1.062444      5.832195
  C      -8.907495      1.631809      6.978004
  C      -7.757332      1.084271      7.514802
  C      -7.159162     -0.052588      6.916838
  H      -4.671652      5.399251      7.401815
  H      -4.936268      4.073803      8.551285
  H      -5.512410      2.555288      6.530285
  H      -6.376604      5.418804      5.780673
  H      -7.121130      0.940976      2.840412
  H     -10.430813      3.804986      1.452175
  H     -11.243821      6.078529      2.137023
  H     -10.132170      7.260602      4.034291
  H      -8.248022      6.207631      5.225712
  H      -0.518466      2.921605      3.208615
  H      -2.130591      2.271784      3.508605
  H       0.423837      0.593998      3.955624
  H      -0.711827     -1.205007      2.969149
  H      -4.629139      1.896725      0.984175
  H      -6.527605     -2.260932      1.323792
  H      -5.789472     -4.462588      2.249523
  H      -3.534630     -4.685821      3.287029
  H      -2.013752     -2.752920      3.405096
  H      -2.254006     -1.313430      8.308760
  H      -3.250425     -0.733270      6.967255
  H      -3.713495      0.150012      9.893679
  H      -6.015798      0.124562      9.409516
  H      -5.542426     -2.916214      5.040994
  H      -9.360976     -0.468786      4.311826
  H     -10.406737      1.512717      5.414511
  H      -9.351452      2.518196      7.433402
  H      -7.295443      1.542570      8.389530
  N      -3.603152      1.529593      5.630367
  N      -4.515618      1.004421      4.947546
  H      -4.218086      0.133541      4.481771
  H      -5.979393      1.974055      4.538278
93
Coordinates from ORCA-job orca E -6255.486474796950
  N      -3.181170      3.906376      7.409006
  Mo     -2.333044      2.271168      6.639634
  N      -2.073169      0.761820      7.891950
  C      -0.996284      0.826104      8.877876
  C      -0.618564      2.276779      9.148822
  N      -0.599260      3.042834      7.878887
  C      -0.887871      4.483233      8.074189
  C      -2.371808      4.684095      8.344926
  C       0.628344      2.803750      7.082587
  C       0.349568      3.059780      5.606910
  N      -0.942533      2.485504      5.240169
  H      -2.597586      5.763375      8.245515
  H      -2.620749      4.420314      9.394738
  H      -0.619532      4.995379      7.139902
  H      -0.268193      4.903089      8.887474
  H       1.167705      2.604778      5.019049
  H       0.377007      4.144583      5.376875
  H       0.894195      1.745603      7.215234
  H       1.465560      3.419941      7.457303
  H      -1.301971      0.364597      9.834419
  H      -0.118514      0.246025      8.525977
  H      -1.388540      2.731292      9.786885
  H       0.352272      2.357711      9.670028
  C      -4.597827      4.300867      7.512572
  C      -5.501662      3.644114      6.529704
  C      -6.323832      4.329378      5.681064
  C      -7.119189      3.759462      4.646542
  N      -6.812903      2.491604      4.172503
  C      -7.482909      1.925398      3.141392
  N      -8.482147      2.464904      2.496968
  C      -8.880103      3.730859      2.924502
  C      -9.958674      4.345477      2.271865
  C     -10.408304      5.608007      2.659659
  C      -9.782916      6.271573      3.723242
  C      -8.712571      5.681543      4.388923
  C      -8.225348      4.413225      4.001609
  C      -1.081582      2.180144      3.811410
  C      -0.566197      0.800697      3.538185
  C      -1.210028     -0.236262      2.959188
  C      -2.550306     -0.211369      2.376872
  N      -3.008122      0.931132      1.855404
  C      -4.271997      0.935091      1.364886
  N      -5.119778     -0.073883      1.296301
  C      -4.675368     -1.264423      1.801319
  C      -5.536837     -2.387851      1.760983
  C      -5.123482     -3.596422      2.280382
  C      -3.844772     -3.723927      2.870969
  C      -2.988003     -2.642857      2.929534
  C      -3.373359     -1.392666      2.382840
  C      -2.876281     -0.466810      7.960225
  C      -4.014693     -0.219379      8.906506
  C      -5.336362     -0.246008      8.639028
  C      -5.967447     -0.686937      7.394582
  N      -5.417128     -1.703390      6.720278
  C      -6.039321     -2.101806      5.584881
  N      -7.164233     -1.641515      5.066504
  C      -7.746308     -0.597776      5.732379
  C      -8.936872     -0.030099      5.217603
  C      -9.505254      1.068064      5.832006
  C      -8.906764      1.637666      6.977133
  C      -7.757043      1.089181      7.513838
  C      -7.160382     -0.048846      6.916637
  H      -4.669637      5.400356      7.398264
  H      -4.936521      4.077520      8.550136
  H      -5.510603      2.555344      6.530709
  H      -6.377828      5.417652      5.779749
  H      -7.116586      0.941040      2.837408
  H     -10.431966      3.800806      1.453117
  H     -11.248921      6.071888      2.141245
  H     -10.139632      7.253307      4.040230
  H      -8.253372      6.201782      5.230216
  H      -0.517764      2.919810      3.209036
  H      -2.129623      2.269960      3.508587
  H       0.424488      0.592607      3.958393
  H      -0.709006     -1.206153      2.968621
  H      -4.620939      1.896567      0.974453
  H      -6.525973     -2.257456      1.320910
  H      -5.792094     -4.458312      2.252346
  H      -3.538362     -4.682807      3.292008
  H      -2.014562     -2.752121      3.407131
  H      -2.255481     -1.314074      8.309582
  H      -3.250856     -0.733912      6.967218
  H      -3.714019      0.152698      9.892476
  H      -6.015798      0.130104      9.408016
  H      -5.548308     -2.916393      5.042691
  H      -9.364126     -0.464813      4.313127
  H     -10.406883      1.519052      5.414338
  H      -9.349430      2.524911      7.432029
  H      -7.294274      1.547692      8.387969
  N      -3.602469      1.529644      5.630071
  N      -4.511707      1.004905      4.942742
  H      -4.214058      0.130463      4.483730
  H      -5.977227      1.973479      4.536601
93
Coordinates from ORCA-job orca E -6255.486479706455
  N      -3.180537      3.905537      7.408144
  Mo     -2.332576      2.269868      6.640196
  N      -2.073279      0.760981      7.893006
  C      -0.996894      0.825608      8.879466
  C      -0.618950      2.276376      9.149692
  N      -0.599071      3.041720      7.879236
  C      -0.887536      4.482322      8.073776
  C      -2.371513      4.683725      8.343950
  C       0.628930      2.802416      7.083650
  C       0.350661      3.056864      5.607588
  N      -0.941234      2.482169      5.240853
  H      -2.597041      5.763017      8.243809
  H      -2.620893      4.420607      9.393878
  H      -0.618814      4.993838      7.139237
  H      -0.267912      4.902436      8.886969
  H       1.168953      2.601154      5.020446
  H       0.378221      4.141446      5.376297
  H       0.895260      1.744530      7.217556
  H       1.465651      3.419441      7.458112
  H      -1.303251      0.364550      9.835992
  H      -0.118886      0.245364      8.528418
  H      -1.388931      2.731634      9.787212
  H       0.351799      2.357372      9.671044
  C      -4.597201      4.300478      7.510449
  C      -5.500471      3.643215      6.527501
  C      -6.324026      4.327671      5.679592
  C      -7.119409      3.757474      4.645278
  N      -6.811501      2.490826      4.169202
  C      -7.481280      1.925239      3.137425
  N      -8.481736      2.464239      2.494536
  C      -8.882003      3.728472      2.924948
  C      -9.962859      4.341967      2.275045
  C     -10.415380      5.602262      2.666687
  C      -9.790687      6.264798      3.731282
  C      -8.717990      5.675927      4.394205
  C      -8.227865      4.409982      4.002957
  C      -1.079912      2.176933      3.812207
  C      -0.563773      0.797876      3.538137
  C      -1.206517     -0.238756      2.957328
  C      -2.546748     -0.213057      2.374781
  N      -3.003969      0.929937      1.854172
  C      -4.268078      0.934916      1.364162
  N      -5.116335     -0.073629      1.295246
  C      -4.672592     -1.264643      1.799838
  C      -5.534988     -2.387358      1.759893
  C      -5.122502     -3.596124      2.279537
  C      -3.843658     -3.724553      2.869617
  C      -2.985899     -2.644216      2.927621
  C      -3.370500     -1.393837      2.380829
  C      -2.877707     -0.466754      7.962286
  C      -4.016467     -0.216652      8.907448
  C      -5.338027     -0.241604      8.639123
  C      -5.968933     -0.682021      7.394518
  N      -5.418729     -1.698399      6.719904
  C      -6.040679     -2.096071      5.584195
  N      -7.164789     -1.634533      5.065017
  C      -7.746547     -0.590785      5.730999
  C      -8.936200     -0.021865      5.215414
  C      -9.504559      1.076048      5.830066
  C      -8.906795      1.644496      6.976204
  C      -7.757975      1.094883      7.513633
  C      -7.161355     -0.043083      6.916222
  H      -4.668533      5.399915      7.395622
  H      -4.936497      4.077637      8.547910
  H      -5.507651      2.554496      6.528030
  H      -6.379939      5.415717      5.779191
  H      -7.113484      0.941927      2.831608
  H     -10.435813      3.798111      1.455549
  H     -11.257854      6.065141      2.150396
  H     -10.149895      7.244592      4.051236
  H      -8.259409      6.194743      5.236697
  H      -0.516346      2.916769      3.209731
  H      -2.127882      2.266684      3.508943
  H       0.426625      0.590125      3.959244
  H      -0.704988     -1.208423      2.965820
  H      -4.616698      1.896774      0.974346
  H      -6.524119     -2.256109      1.320057
  H      -5.791918     -4.457418      2.252132
  H      -3.537997     -4.683539      3.290975
  H      -2.012344     -2.754186      3.404878
  H      -2.258016     -1.314324      8.312959
  H      -3.252036     -0.734497      6.969293
  H      -3.716016      0.155806      9.893368
  H      -6.017235      0.136012      9.407603
  H      -5.549953     -2.910799      5.041994
  H      -9.362711     -0.455471      4.310048
  H     -10.405415      1.527987      5.411783
  H      -9.349308      2.531790      7.431154
  H      -7.295519      1.552986      8.388137
  N      -3.601530      1.528699      5.629840
  N      -4.508592      1.005783      4.938438
  H      -4.213641      0.126464      4.487131
  H      -5.974783      1.973767      4.531777
93
Coordinates from ORCA-job orca E -6255.486483407266
  N      -3.179856      3.903950      7.406750
  Mo     -2.331268      2.268173      6.640198
  N      -2.073063      0.760061      7.893922
  C      -0.997566      0.825616      8.881354
  C      -0.619693      2.276578      9.150579
  N      -0.598566      3.040794      7.879390
  C      -0.887087      4.481592      8.072487
  C      -2.371169      4.683486      8.341770
  C       0.630116      2.800870      7.085091
  C       0.353103      3.053672      5.608467
  N      -0.938811      2.479351      5.241326
  H      -2.596552      5.762651      8.239857
  H      -2.621119      4.422050      9.391997
  H      -0.617854      4.992129      7.137538
  H      -0.267685      4.902400      8.885495
  H       1.171566      2.596782      5.022461
  H       0.381498      4.137982      5.375805
  H       0.896582      1.743179      7.220459
  H       1.466380      3.418536      7.459561
  H      -1.304935      0.365366      9.837933
  H      -0.119125      0.245155      8.531757
  H      -1.390091      2.732746      9.786933
  H       0.350648      2.357798      9.672655
  C      -4.596716      4.298683      7.508731
  C      -5.499815      3.640850      6.526043
  C      -6.325126      4.324872      5.679490
  C      -7.120542      3.755083      4.645018
  N      -6.811007      2.489964      4.166075
  C      -7.480192      1.925879      3.132947
  N      -8.481153      2.465155      2.491240
  C      -8.883767      3.727417      2.925230
  C      -9.965937      4.340691      2.277293
  C     -10.420845      5.598923      2.672778
  C      -9.797291      6.259576      3.739199
  C      -8.723256      5.670903      4.400131
  C      -8.230685      4.407121      4.004960
  C      -1.077562      2.175293      3.812558
  C      -0.561109      0.796597      3.536881
  C      -1.203879     -0.239648      2.955399
  C      -2.544437     -0.213216      2.373444
  N      -3.000592      0.929570      1.851586
  C      -4.264530      0.934995      1.360964
  N      -5.113276     -0.073149      1.292453
  C      -4.670653     -1.263917      1.798714
  C      -5.533811     -2.386074      1.759714
  C      -5.122607     -3.594376      2.281448
  C      -3.844285     -3.722924      2.872573
  C      -2.985641     -2.643195      2.929359
  C      -3.369024     -1.393373      2.380512
  C      -2.878507     -0.466859      7.964283
  C      -4.017912     -0.214445      8.907979
  C      -5.339314     -0.238316      8.638615
  C      -5.969958     -0.678982      7.393987
  N      -5.420135     -1.695926      6.719757
  C      -6.042467     -2.093981      5.584375
  N      -7.166134     -1.631861      5.064752
  C      -7.747089     -0.587189      5.729917
  C      -8.936016     -0.017401      5.213572
  C      -9.503863      1.081025      5.827696
  C      -8.906126      1.649415      6.973898
  C      -7.757857      1.099219      7.511873
  C      -7.161848     -0.039422      6.915112
  H      -4.668227      5.398114      7.393857
  H      -4.935891      4.075842      8.546254
  H      -5.505064      2.552095      6.525549
  H      -6.382695      5.412728      5.780353
  H      -7.110680      0.944064      2.824487
  H     -10.438086      3.798365      1.456336
  H     -11.264320      6.061620      2.157947
  H     -10.158461      7.237706      4.062053
  H      -8.265460      6.187884      5.244184
  H      -0.514318      2.915675      3.210347
  H      -2.125550      2.265091      3.509404
  H       0.429408      0.588941      3.957709
  H      -0.702327     -1.209345      2.962969
  H      -4.612488      1.896853      0.970454
  H      -6.522475     -2.254674      1.318874
  H      -5.792699     -4.455180      2.254953
  H      -3.539756     -4.681452      3.295782
  H      -2.012386     -2.753148      3.407216
  H      -2.259847     -1.314529      8.316628
  H      -3.252179     -0.735559      6.971264
  H      -3.718026      0.158913      9.893741
  H      -6.018420      0.140933      9.406369
  H      -5.552496     -2.909521      5.042702
  H      -9.362378     -0.450913      4.308089
  H     -10.404246      1.533509      5.409015
  H      -9.348394      2.537096      7.428347
  H      -7.295245      1.557820      8.386028
  N      -3.599515      1.527545      5.628565
  N      -4.505118      1.007650      4.933241
  H      -4.213287      0.124908      4.486612
  H      -5.973840      1.972910      4.528252
93
Coordinates from ORCA-job orca E -6255.486487672933
  N      -3.179635      3.901690      7.405081
  Mo     -2.330409      2.265382      6.640544
  N      -2.073123      0.758392      7.895726
  C      -0.998367      0.825261      8.883948
  C      -0.620613      2.276489      9.151631
  N      -0.598439      3.039212      7.879528
  C      -0.886979      4.480192      8.070852
  C      -2.371151      4.682565      8.339257
  C       0.630645      2.798266      7.086261
  C       0.354779      3.049593      5.609139
  N      -0.937433      2.476226      5.241775
  H      -2.596219      5.761606      8.235271
  H      -2.621738      4.423149      9.389819
  H      -0.617294      4.989643      7.135426
  H      -0.267768      4.901850      8.883570
  H       1.173219      2.591201      5.024246
  H       0.384472      4.133612      5.375102
  H       0.896851      1.740671      7.222991
  H       1.466785      3.416208      7.460558
  H      -1.306544      0.366321      9.840897
  H      -0.119656      0.244332      8.535849
  H      -1.391426      2.733639      9.786769
  H       0.349346      2.358136      9.674361
  C      -4.596415      4.296896      7.506382
  C      -5.499108      3.639317      6.523188
  C      -6.325743      4.323689      5.678224
  C      -7.121126      3.754924      4.643234
  N      -6.809992      2.491527      4.160873
  C      -7.479700      1.928768      3.127185
  N      -8.481998      2.468187      2.487805
  C      -8.886209      3.728749      2.925310
  C      -9.970200      4.341709      2.280131
  C     -10.427048      5.598000      2.679556
  C      -9.803511      6.256907      3.747075
  C      -8.727633      5.668499      4.405163
  C      -8.233093      4.406721      4.005983
  C      -1.076854      2.174711      3.812609
  C      -0.558518      0.797269      3.533790
  C      -1.200826     -0.238955      2.951907
  C      -2.542444     -0.213301      2.372431
  N      -3.000051      0.929312      1.851635
  C      -4.265013      0.934314      1.363613
  N      -5.113301     -0.074265      1.296303
  C      -4.669163     -1.264857      1.801615
  C      -5.531681     -2.387544      1.763916
  C      -5.119081     -3.595549      2.285244
  C      -3.839973     -3.723336      2.874809
  C      -2.981822     -2.643101      2.930137
  C      -3.366631     -1.393713      2.381379
  C      -2.878994     -0.468096      7.966903
  C      -4.019491     -0.213799      8.908800
  C      -5.340631     -0.236050      8.637734
  C      -5.970729     -0.676297      7.392634
  N      -5.421356     -1.693935      6.718990
  C      -6.043827     -2.092201      5.583730
  N      -7.167034     -1.629589      5.063675
  C      -7.747244     -0.583916      5.727875
  C      -8.935421     -0.013386      5.210652
  C      -9.502418      1.086036      5.823778
  C      -8.904503      1.654723      6.969686
  C      -7.756965      1.103817      7.508619
  C      -7.161858     -0.035887      6.912924
  H      -4.667767      5.396364      7.391865
  H      -4.936026      4.073739      8.543714
  H      -5.502897      2.550591      6.521006
  H      -6.384804      5.411309      5.780977
  H      -7.109720      0.947835      2.816392
  H     -10.442376      3.800722      1.458317
  H     -11.271930      6.060507      2.166872
  H     -10.166211      7.233467      4.072996
  H      -8.269845      6.183909      5.250186
  H      -0.515177      2.917061      3.211302
  H      -2.125238      2.263385      3.510544
  H       0.433098      0.590669      3.952509
  H      -0.698136     -1.208112      2.957033
  H      -4.614053      1.896171      0.974154
  H      -6.520990     -2.256792      1.324336
  H      -5.788744     -4.456725      2.259799
  H      -3.534448     -4.681578      3.297940
  H      -2.007759     -2.752276      3.406531
  H      -2.261162     -1.315563      8.321307
  H      -3.251390     -0.738107      6.973769
  H      -3.720502      0.159698      9.894776
  H      -6.019941      0.144540      9.404634
  H      -5.554662     -2.908564      5.042640
  H      -9.361714     -0.447123      4.305246
  H     -10.402220      1.539139      5.404513
  H      -9.346234      2.543202      7.423118
  H      -7.294249      1.563088      8.382359
  N      -3.597993      1.525191      5.627708
  N      -4.502902      1.009860      4.928238
  H      -4.217593      0.120116      4.491283
  H      -5.972096      1.974176      4.521759
93
Coordinates from ORCA-job orca E -6255.486490365070
  N      -3.179814      3.900416      7.404375
  Mo     -2.330267      2.263387      6.641323
  N      -2.073059      0.757229      7.897696
  C      -0.998626      0.825050      8.886169
  C      -0.621050      2.276513      9.152683
  N      -0.598472      3.038135      7.879968
  C      -0.886898      4.479232      8.070016
  C      -2.371102      4.681980      8.337946
  C       0.630527      2.796090      7.086960
  C       0.355065      3.047072      5.609671
  N      -0.937664      2.474826      5.242268
  H      -2.595755      5.760990      8.232592
  H      -2.622057      4.423953      9.388738
  H      -0.616974      4.988001      7.134284
  H      -0.267791      4.901487      8.882513
  H       1.173313      2.587782      5.025210
  H       0.385824      4.130992      5.375187
  H       0.896026      1.738360      7.224134
  H       1.467087      3.413630      7.461051
  H      -1.307044      0.367153      9.843554
  H      -0.119920      0.243679      8.538848
  H      -1.392147      2.734134      9.787128
  H       0.348692      2.358607      9.675756
  C      -4.596126      4.297264      7.504540
  C      -5.498889      3.639251      6.521595
  C      -6.326149      4.323817      5.677426
  C      -7.121958      3.755505      4.642449
  N      -6.810866      2.492545      4.159174
  C      -7.481501      1.929990      3.125986
  N      -8.484126      2.469680      2.487375
  C      -8.887832      3.730293      2.925326
  C      -9.971995      4.343562      2.280679
  C     -10.428452      5.599878      2.680489
  C      -9.804193      6.258371      3.747881
  C      -8.728209      5.669630      4.405438
  C      -8.234076      4.407738      4.005878
  C      -1.077900      2.175765      3.812550
  C      -0.558152      0.799315      3.531313
  C      -1.200532     -0.237098      2.949914
  C      -2.543175     -0.212622      2.372820
  N      -3.002659      0.929727      1.852981
  C      -4.268492      0.933790      1.367269
  N      -5.115937     -0.075541      1.300887
  C      -4.669735     -1.265935      1.804772
  C      -5.530854     -2.389728      1.767321
  C      -5.116124     -3.597633      2.287132
  C      -3.836268     -3.724289      2.875294
  C      -2.979431     -2.642974      2.930365
  C      -3.366331     -1.393757      2.382756
  C      -2.878415     -0.469486      7.968836
  C      -4.019773     -0.215226      8.909692
  C      -5.340605     -0.236567      8.637127
  C      -5.969900     -0.675845      7.391216
  N      -5.420040     -1.692987      6.717113
  C      -6.042235     -2.090825      5.581511
  N      -7.165698     -1.628478      5.061885
  C      -7.746228     -0.583108      5.726334
  C      -8.934641     -0.012897      5.209402
  C      -9.501696      1.086438      5.822743
  C      -8.903598      1.655217      6.968445
  C      -7.755871      1.104518      7.507221
  C      -7.160825     -0.035197      6.911417
  H      -4.666704      5.396679      7.388813
  H      -4.936471      4.075515      8.541980
  H      -5.502138      2.550497      6.518912
  H      -6.385259      5.411390      5.780623
  H      -7.112063      0.949067      2.814612
  H     -10.444621      3.802830      1.458964
  H     -11.273414      6.062720      2.168245
  H     -10.166448      7.234965      4.074150
  H      -8.269866      6.184981      5.250202
  H      -0.517587      2.920012      3.212344
  H      -2.126705      2.263299      3.511738
  H       0.434650      0.593417      3.947544
  H      -0.696999     -1.205855      2.953162
  H      -4.618928      1.895584      0.978793
  H      -6.520899     -2.260021      1.329088
  H      -5.784697     -4.459664      2.261635
  H      -3.529082     -4.682463      3.297325
  H      -2.004647     -2.751144      3.405469
  H      -2.260605     -1.316485      8.324426
  H      -3.249652     -0.740331      6.975525
  H      -3.721599      0.157576      9.896162
  H      -6.020540      0.143972      9.403496
  H      -5.552609     -2.906385      5.039618
  H      -9.360968     -0.446747      4.304088
  H     -10.401677      1.539408      5.403750
  H      -9.345358      2.543696      7.421896
  H      -7.293300      1.563932      8.380957
  N      -3.597519      1.523854      5.627557
  N      -4.502192      1.012309      4.924973
  H      -4.221529      0.117677      4.495006
  H      -5.972961      1.974751      4.520245
93
Coordinates from ORCA-job orca E -6255.486491415627
  N      -3.179791      3.900151      7.404124
  Mo     -2.330367      2.262357      6.641982
  N      -2.072951      0.756650      7.899133
  C      -0.998648      0.824755      8.887657
  C      -0.621134      2.276337      9.153568
  N      -0.598513      3.037416      7.880608
  C      -0.886665      4.478585      8.070073
  C      -2.370891      4.681607      8.337683
  C       0.630194      2.794536      7.087410
  C       0.354713      3.046066      5.610244
  N      -0.938378      2.474636      5.242828
  H      -2.595186      5.760641      8.231990
  H      -2.622124      4.423944      9.388460
  H      -0.616510      4.987126      7.134305
  H      -0.267710      4.901011      8.882596
  H       1.172772      2.586541      5.025705
  H       0.386037      4.130002      5.376039
  H       0.894844      1.736573      7.224283
  H       1.467360      3.411273      7.461447
  H      -1.307121      0.367479      9.845337
  H      -0.120110      0.242962      8.540622
  H      -1.392404      2.734018      9.787760
  H       0.348514      2.358755      9.676774
  C      -4.595542      4.298723      7.502922
  C      -5.498399      3.640315      6.520215
  C      -6.325613      4.324944      5.676077
  C      -7.121906      3.756440      4.641473
  N      -6.811217      2.493206      4.158627
  C      -7.482978      1.929947      3.126629
  N      -8.486281      2.469310      2.488653
  C      -8.888928      3.730587      2.925632
  C      -9.973186      4.343760      2.281073
  C     -10.428637      5.600800      2.679766
  C      -9.803118      6.260071      3.745969
  C      -8.727027      5.671428      4.403414
  C      -8.233950      4.408743      4.004992
  C      -1.078918      2.177110      3.812665
  C      -0.558455      0.801208      3.530235
  C      -1.200902     -0.235275      2.949134
  C      -2.543905     -0.211541      2.373028
  N      -3.004302      0.930559      1.853396
  C      -4.270513      0.934035      1.368856
  N      -5.117735     -0.075540      1.303338
  C      -4.670391     -1.265835      1.806329
  C      -5.530758     -2.390206      1.768958
  C      -5.114730     -3.598188      2.287584
  C      -3.834348     -3.724324      2.874759
  C      -2.978306     -2.642403      2.929884
  C      -3.366424     -1.393111      2.383272
  C      -2.877512     -0.470684      7.969600
  C      -4.019386     -0.217094      8.910102
  C      -5.340083     -0.237788      8.636810
  C      -5.969187     -0.676229      7.390486
  N      -5.419184     -1.693039      6.716006
  C      -6.041262     -2.090549      5.580235
  N      -7.165332     -1.628864      5.061386
  C      -7.746163     -0.583919      5.726295
  C      -8.935256     -0.014487      5.210125
  C      -9.502135      1.085041      5.823393
  C      -8.903282      1.654523      6.968295
  C      -7.755083      1.104293      7.506639
  C      -7.160213     -0.035594      6.910934
  H      -4.665185      5.398035      7.385611
  H      -4.936783      4.078758      8.540463
  H      -5.501973      2.551563      6.517960
  H      -6.384240      5.412593      5.778955
  H      -7.114372      0.948601      2.815621
  H     -10.446657      3.802358      1.460290
  H     -11.273694      6.063637      2.167683
  H     -10.164449      7.237315      4.071468
  H      -8.267772      6.187739      5.247107
  H      -0.519150      2.922528      3.213481
  H      -2.127927      2.264128      3.512494
  H       0.434889      0.595376      3.945131
  H      -0.697034     -1.203858      2.951606
  H      -4.621680      1.895773      0.981052
  H      -6.521338     -2.261038      1.331775
  H      -5.782656     -4.460706      2.261884
  H      -3.526093     -4.682589      3.295806
  H      -2.003137     -2.750114      3.404313
  H      -2.259344     -1.317263      8.325586
  H      -3.247987     -0.741803      6.976107
  H      -3.721562      0.154775      9.897015
  H      -6.020429      0.142341      9.403019
  H      -5.551300     -2.905469      5.037741
  H      -9.362167     -0.448956      4.305386
  H     -10.402568      1.537551      5.404861
  H      -9.344723      2.543232      7.421600
  H      -7.292311      1.564007      8.380096
  N      -3.597568      1.522979      5.627969
  N      -4.502561      1.013367      4.924253
  H      -4.224839      0.115443      4.499023
  H      -5.972753      1.975734      4.518751
93
Coordinates from ORCA-job orca E -6255.486491826357
  N      -3.179779      3.900553      7.404302
  Mo     -2.330784      2.262151      6.642536
  N      -2.072924      0.756432      7.899840
  C      -0.998594      0.824302      8.888243
  C      -0.621010      2.275898      9.154114
  N      -0.598642      3.036993      7.881218
  C      -0.886512      4.478195      8.070786
  C      -2.370732      4.681444      8.338248
  C       0.629714      2.793802      7.087564
  C       0.353878      3.046101      5.610614
  N      -0.939412      2.474979      5.243212
  H      -2.594741      5.760577      8.232951
  H      -2.622132      4.423403      9.388895
  H      -0.616170      4.986863      7.135160
  H      -0.267665      4.900434      8.883487
  H       1.171784      2.586778      5.025706
  H       0.385250      4.130136      5.376919
  H       0.893808      1.735628      7.223851
  H       1.467375      3.409872      7.461606
  H      -1.307028      0.367122      9.845987
  H      -0.120228      0.242292      8.541131
  H      -1.392258      2.733423      9.788445
  H       0.348691      2.358417      9.677211
  C      -4.595041      4.300826      7.501665
  C      -5.498224      3.641548      6.519734
  C      -6.325279      4.325762      5.675123
  C      -7.122246      3.756651      4.641265
  N      -6.812407      2.492768      4.159684
  C      -7.484694      1.928778      3.128533
  N      -8.488077      2.467879      2.490369
  C      -8.889600      3.730027      2.925823
  C      -9.973402      4.343329      2.280593
  C     -10.427565      5.601394      2.677490
  C      -9.801234      6.261567      3.742663
  C      -8.725609      5.672840      4.400829
  C      -8.233808      4.409094      4.004180
  C      -1.079804      2.177992      3.812758
  C      -0.559053      0.802305      3.530086
  C      -1.201449     -0.234301      2.949085
  C      -2.544562     -0.210950      2.373189
  N      -3.005729      0.931253      1.854403
  C      -4.272140      0.934431      1.370448
  N      -5.118935     -0.075501      1.304646
  C      -4.670813     -1.265905      1.806688
  C      -5.530688     -2.390656      1.768994
  C      -5.113852     -3.598807      2.286554
  C      -3.833107     -3.724733      2.873003
  C      -2.977589     -2.642435      2.928521
  C      -3.366508     -1.392901      2.382996
  C      -2.876920     -0.471374      7.969651
  C      -4.018819     -0.218624      8.910341
  C      -5.339443     -0.238960      8.636843
  C      -5.968468     -0.676649      7.390255
  N      -5.418314     -1.692934      6.715053
  C      -6.040438     -2.089935      5.579167
  N      -7.164995     -1.628516      5.061040
  C      -7.746012     -0.584137      5.726710
  C      -8.935689     -0.015115      5.211451
  C      -9.502674      1.084020      5.825362
  C      -8.903341      1.653455      6.970039
  C      -7.754606      1.103552      7.507535
  C      -7.159685     -0.036001      6.911240
  H      -4.663604      5.399985      7.382241
  H      -4.937059      4.083201      8.539448
  H      -5.502284      2.552792      6.518704
  H      -6.383075      5.413534      5.776914
  H      -7.116609      0.947018      2.818276
  H     -10.447431      3.801174      1.460621
  H     -11.272275      6.064330      2.164929
  H     -10.161506      7.239607      4.066836
  H      -8.265771      6.190112      5.243604
  H      -0.520083      2.923893      3.214204
  H      -2.128830      2.264824      3.512593
  H       0.434518      0.596432      3.944470
  H      -0.697320     -1.202745      2.951311
  H      -4.623834      1.896160      0.982977
  H      -6.521615     -2.261714      1.332528
  H      -5.781373     -4.461632      2.260501
  H      -3.524141     -4.683175      3.293117
  H      -2.002187     -2.750056      3.402495
  H      -2.258336     -1.317724      8.325382
  H      -3.247268     -0.742262      6.976067
  H      -3.720999      0.152463      9.897544
  H      -6.020030      0.140671      9.403101
  H      -5.550072     -2.904096      5.035857
  H      -9.363027     -0.449561      4.306911
  H     -10.403591      1.536185      5.407498
  H      -9.344678      2.541918      7.423919
  H      -7.291575      1.563078      8.380954
  N      -3.598141      1.523210      5.628433
  N      -4.503040      1.014354      4.924000
  H      -4.226040      0.115392      4.500571
  H      -5.973773      1.975633      4.519881
93
Coordinates from ORCA-job orca E -6255.486492944149
  N      -3.179393      3.900911      7.404151
  Mo     -2.330689      2.262137      6.642734
  N      -2.072792      0.756393      7.900115
  C      -0.998586      0.824011      8.888625
  C      -0.620905      2.275590      9.154571
  N      -0.598557      3.036754      7.881743
  C      -0.886261      4.477984      8.071433
  C      -2.370518      4.681382      8.338564
  C       0.629713      2.793484      7.087969
  C       0.353855      3.046185      5.611117
  N      -0.939438      2.475125      5.243573
  H      -2.594402      5.760571      8.233651
  H      -2.622189      4.422925      9.389050
  H      -0.615631      4.986752      7.135953
  H      -0.267608      4.900040      8.884374
  H       1.171735      2.587000      5.026067
  H       0.385181      4.130264      5.377679
  H       0.893524      1.735203      7.223949
  H       1.467566      3.409210      7.462139
  H      -1.307207      0.366819      9.846305
  H      -0.120246      0.241881      8.541625
  H      -1.392160      2.733062      9.788937
  H       0.348796      2.358116      9.677662
  C      -4.594455      4.301971      7.500488
  C      -5.497694      3.642131      6.518973
  C      -6.324683      4.325909      5.673943
  C      -7.122009      3.756262      4.640639
  N      -6.812523      2.491986      4.159790
  C      -7.485103      1.927536      3.129113
  N      -8.488671      2.466376      2.490947
  C      -8.889909      3.728784      2.925803
  C      -9.973924      4.341812      2.280683
  C     -10.427849      5.600119      2.677058
  C      -9.801057      6.260895      3.741572
  C      -8.725196      5.672464      4.399650
  C      -8.233689      4.408459      4.003562
  C      -1.079488      2.178241      3.813015
  C      -0.559142      0.802431      3.530425
  C      -1.201708     -0.233991      2.949237
  C      -2.544676     -0.210242      2.372981
  N      -3.005372      0.932004      1.853910
  C      -4.271565      0.935414      1.369418
  N      -5.118646     -0.074292      1.303552
  C      -4.671012     -1.264755      1.805909
  C      -5.531228     -2.389231      1.768130
  C      -5.114860     -3.597463      2.285908
  C      -3.834237     -3.723696      2.872574
  C      -2.978417     -2.641658      2.928186
  C      -3.366853     -1.392016      2.382522
  C      -2.876684     -0.471592      7.969618
  C      -4.018473     -0.219040      8.910515
  C      -5.339129     -0.239215      8.637141
  C      -5.968298     -0.676775      7.390620
  N      -5.418229     -1.692991      6.715230
  C      -6.040485     -2.089975      5.579445
  N      -7.165197     -1.628639      5.061501
  C      -7.746146     -0.584361      5.727373
  C      -8.936018     -0.015463      5.212399
  C      -9.502930      1.083681      5.826323
  C      -8.903312      1.653296      6.970775
  C      -7.754462      1.103441      7.508070
  C      -7.159612     -0.036149      6.911782
  H      -4.662428      5.401033      7.379832
  H      -4.936977      4.085671      8.538378
  H      -5.501961      2.553382      6.518806
  H      -6.382236      5.413755      5.775076
  H      -7.117064      0.945664      2.819160
  H     -10.448286      3.799190      1.461208
  H     -11.272756      6.062815      2.164604
  H     -10.161118      7.239164      4.065334
  H      -8.265066      6.190213      5.241972
  H      -0.519274      2.924026      3.214790
  H      -2.128376      2.265549      3.512491
  H       0.434197      0.596107      3.945119
  H      -0.697819     -1.202552      2.951700
  H      -4.623011      1.897176      0.981847
  H      -6.522030     -2.260036      1.331460
  H      -5.782650     -4.460074      2.259843
  H      -3.525613     -4.682195      3.292830
  H      -2.003166     -2.749592      3.402417
  H      -2.257922     -1.317928      8.325083
  H      -3.247172     -0.742203      6.976004
  H      -3.720513      0.151806      9.897769
  H      -6.019697      0.140342      9.403462
  H      -5.550089     -2.904045      5.036036
  H      -9.363576     -0.449970      4.307983
  H     -10.403962      1.535731      5.408582
  H      -9.344431      2.541845      7.424684
  H      -7.291161      1.563068      8.381296
  N      -3.598097      1.523325      5.628631
  N      -4.502945      1.014524      4.924105
  H      -4.226125      0.115306      4.501079
  H      -5.973501      1.975268      4.519578
