92
Coordinates from ORCA-job orca E -6254.707188837125
  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      -2.193678      5.158522      3.674753
  H      -1.405427      5.806914      3.779267
92
Coordinates from ORCA-job orca E -6254.727365141835
  N      -2.575318      4.440271      7.332070
  Mo     -2.216802      2.877759      6.158926
  N      -2.446533      1.489348      7.552298
  C      -1.372931      1.305431      8.518329
  C      -0.644371      2.621832      8.762721
  N      -0.353269      3.285986      7.473170
  C      -0.230252      4.745485      7.648154
  C      -1.616820      5.323230      7.934920
  C       0.861785      2.743519      6.834253
  C       0.574449      2.692231      5.327116
  N      -0.692788      2.015403      5.180285
  H      -1.694625      6.345440      7.516466
  H      -1.798508      5.413045      9.025308
  H       0.151278      5.163592      6.709127
  H       0.480681      4.980355      8.456451
  H       1.392045      2.182778      4.795944
  H       0.508207      3.720892      4.932040
  H       1.029094      1.718928      7.188369
  H       1.745892      3.353838      7.070638
  H      -1.756045      0.942936      9.486447
  H      -0.655715      0.540521      8.152406
  H      -1.305422      3.272816      9.345471
  H       0.283010      2.458938      9.335463
  C      -3.957891      4.775892      7.538448
  C      -4.711749      3.981434      6.515693
  C      -5.950460      4.234109      6.064338
  C      -6.595006      3.552048      4.959663
  N      -5.798290      2.968941      4.044976
  C      -6.385733      2.404146      2.979281
  N      -7.666017      2.388780      2.672825
  C      -8.510253      2.944567      3.590986
  C      -9.898268      2.938005      3.336262
  C     -10.774944      3.487504      4.248383
  C     -10.295529      4.056841      5.441761
  C      -8.943042      4.083770      5.711726
  C      -8.016255      3.551274      4.787871
  C      -0.637746      0.713670      4.522455
  C      -1.442736     -0.358189      5.194401
  C      -2.397445     -1.145139      4.646253
  C      -2.998730     -1.070403      3.324949
  N      -2.904707      0.077119      2.629523
  C      -3.585019      0.176355      1.477549
  N      -4.380402     -0.717740      0.929401
  C      -4.462446     -1.921540      1.569106
  C      -5.268305     -2.934713      1.005739
  C      -5.342928     -4.173531      1.604910
  C      -4.609980     -4.441126      2.776397
  C      -3.826453     -3.464449      3.355548
  C      -3.745931     -2.174137      2.783388
  C      -3.552874      0.555991      7.761225
  C      -4.773322      1.227055      8.326396
  C      -6.032332      1.209979      7.843081
  C      -6.543890      0.610889      6.621023
  N      -5.677777      0.192484      5.685330
  C      -6.172418     -0.254757      4.522151
  N      -7.434064     -0.428580      4.191593
  C      -8.354955     -0.050207      5.126779
  C      -9.724879     -0.223671      4.835354
  C     -10.683018      0.143365      5.755280
  C     -10.301328      0.685831      6.995594
  C      -8.969437      0.862510      7.305926
  C      -7.958166      0.498088      6.388212
  H      -4.141733      5.860901      7.405180
  H      -4.287717      4.522497      8.573749
  H      -4.134311      3.103942      6.162714
  H      -6.521385      5.033876      6.540819
  H      -5.709233      1.923500      2.266580
  H     -10.241136      2.481423      2.410445
  H     -11.844926      3.476756      4.048211
  H     -10.998227      4.477289      6.159023
  H      -8.586004      4.517212      6.644210
  H       0.411452      0.361640      4.517515
  H      -0.957042      0.802415      3.473928
  H      -1.136092     -0.583936      6.217001
  H      -2.788624     -1.948490      5.270262
  H      -3.475413      1.129250      0.949820
  H      -5.808861     -2.701414      0.091224
  H      -5.961968     -4.954455      1.167027
  H      -4.659396     -5.431202      3.226834
  H      -3.253143     -3.699858      4.249299
  H      -3.249604     -0.229868      8.479130
  H      -3.817083      0.063449      6.822380
  H      -4.601213      1.766728      9.261647
  H      -6.781774      1.739527      8.429883
  H      -5.432698     -0.512362      3.764040
  H      -9.983556     -0.646811      3.867206
  H     -11.738630      0.013630      5.524360
  H     -11.064674      0.968591      7.717904
  H      -8.702977      1.272645      8.277541
  N      -2.175338      4.274331      4.596403
  N      -2.162080      5.088198      3.685456
  H      -1.376730      5.770836      3.794058
92
Coordinates from ORCA-job orca E -6254.737162778489
  N      -2.572425      4.444153      7.334729
  Mo     -2.198920      2.872303      6.165639
  N      -2.433572      1.483545      7.582786
  C      -1.352901      1.310007      8.555418
  C      -0.630058      2.625352      8.794351
  N      -0.336150      3.289586      7.495870
  C      -0.227524      4.757899      7.662826
  C      -1.617428      5.326589      7.944216
  C       0.884349      2.748358      6.848659
  C       0.601049      2.703399      5.341138
  N      -0.663264      2.021815      5.186673
  H      -1.695286      6.351352      7.525742
  H      -1.801911      5.418873      9.036912
  H       0.157500      5.170047      6.719961
  H       0.485670      4.998220      8.470611
  H       1.420817      2.194243      4.806948
  H       0.538045      3.737155      4.950370
  H       1.052392      1.723129      7.207010
  H       1.766578      3.363510      7.094947
  H      -1.737381      0.952657      9.526881
  H      -0.631853      0.539442      8.199209
  H      -1.292243      3.285158      9.369937
  H       0.300046      2.472291      9.371089
  C      -3.967805      4.763020      7.518183
  C      -4.716585      3.962292      6.486866
  C      -5.951691      4.202898      6.017601
  C      -6.577881      3.509691      4.901718
  N      -5.769945      2.951401      3.986490
  C      -6.352713      2.385622      2.906088
  N      -7.643434      2.342928      2.602104
  C      -8.492485      2.870906      3.534672
  C      -9.888140      2.839698      3.291119
  C     -10.771176      3.365098      4.216005
  C     -10.293411      3.936660      5.417197
  C      -8.935770      3.987643      5.676951
  C      -8.003350      3.479116      4.737319
  C      -0.632016      0.715006      4.530848
  C      -1.472626     -0.337651      5.190836
  C      -2.434772     -1.108724      4.621908
  C      -3.010006     -1.018962      3.283219
  N      -2.887327      0.128071      2.594670
  C      -3.538855      0.235124      1.415707
  N      -4.330370     -0.657097      0.837473
  C      -4.439405     -1.859619      1.482539
  C      -5.241468     -2.872527      0.900136
  C      -5.344256     -4.112279      1.501187
  C      -4.642017     -4.385369      2.697398
  C      -3.863909     -3.410389      3.295379
  C      -3.757397     -2.117449      2.720068
  C      -3.543961      0.549760      7.801083
  C      -4.753402      1.244618      8.364579
  C      -6.019390      1.234869      7.892596
  C      -6.551973      0.585605      6.695676
  N      -5.700854      0.068307      5.800071
  C      -6.210754     -0.449653      4.663000
  N      -7.485648     -0.577545      4.327260
  C      -8.389864     -0.083276      5.227669
  C      -9.771417     -0.201546      4.938538
  C     -10.714086      0.274422      5.829032
  C     -10.308219      0.876698      7.041644
  C      -8.966411      1.002883      7.349957
  C      -7.970970      0.526224      6.458973
  H      -4.158710      5.847105      7.378516
  H      -4.308555      4.511657      8.552106
  H      -4.154254      3.067865      6.133495
  H      -6.530799      5.000725      6.495880
  H      -5.666595      1.926848      2.185560
  H     -10.231134      2.381790      2.360352
  H     -11.846867      3.333277      4.022812
  H     -11.002243      4.336969      6.146916
  H      -8.579646      4.419522      6.615294
  H       0.415064      0.347613      4.539846
  H      -0.940849      0.812307      3.479793
  H      -1.195338     -0.566557      6.225622
  H      -2.853025     -1.905261      5.243047
  H      -3.404296      1.188585      0.889992
  H      -5.758341     -2.636897     -0.033052
  H      -5.961816     -4.891481      1.046755
  H      -4.712016     -5.377235      3.151045
  H      -3.314573     -3.652219      4.207155
  H      -3.234319     -0.227785      8.529045
  H      -3.814651      0.047202      6.868248
  H      -4.566685      1.818090      9.282366
  H      -6.751559      1.813334      8.461851
  H      -5.470435     -0.806290      3.936682
  H     -10.051503     -0.672993      3.993761
  H     -11.778912      0.186122      5.597783
  H     -11.061841      1.246843      7.741749
  H      -8.680105      1.461970      8.298142
  N      -2.186855      4.196849      4.613725
  N      -2.209650      4.974892      3.700908
  H      -1.457061      5.718870      3.788920
92
Coordinates from ORCA-job orca E -6254.743818742065
  N      -2.559668      4.467295      7.322310
  Mo     -2.183940      2.874984      6.170260
  N      -2.429988      1.491974      7.617117
  C      -1.344675      1.329600      8.592943
  C      -0.621673      2.643567      8.820697
  N      -0.320773      3.296610      7.513230
  C      -0.214319      4.770869      7.662384
  C      -1.603013      5.346178      7.931579
  C       0.899609      2.743416      6.866372
  C       0.621844      2.692816      5.358131
  N      -0.642262      2.017221      5.199532
  H      -1.670438      6.369482      7.504423
  H      -1.791029      5.452040      9.023769
  H       0.178426      5.166668      6.714869
  H       0.500311      5.016699      8.468204
  H       1.440033      2.174759      4.827156
  H       0.569185      3.726828      4.963141
  H       1.059591      1.720757      7.237100
  H       1.782841      3.357516      7.117560
  H      -1.730572      0.980407      9.567741
  H      -0.623570      0.552535      8.247460
  H      -1.280655      3.317187      9.385191
  H       0.309073      2.498178      9.400231
  C      -3.961065      4.785942      7.473454
  C      -4.708365      3.975102      6.442608
  C      -5.934580      4.208426      5.947994
  C      -6.546495      3.473158      4.846525
  N      -5.731281      2.830555      4.000384
  C      -6.304718      2.207474      2.940289
  N      -7.591580      2.183806      2.599969
  C      -8.444712      2.808169      3.467871
  C      -9.834508      2.822863      3.178116
  C     -10.721318      3.455688      4.029622
  C     -10.256367      4.092657      5.206469
  C      -8.906098      4.098984      5.511075
  C      -7.968506      3.481788      4.641460
  C      -0.641740      0.705292      4.552403
  C      -1.522316     -0.320162      5.201498
  C      -2.493530     -1.069269      4.613844
  C      -3.041657     -0.962074      3.262180
  N      -2.885643      0.184301      2.583817
  C      -3.506806      0.303816      1.384768
  N      -4.296863     -0.576803      0.778263
  C      -4.438611     -1.777900      1.422053
  C      -5.241175     -2.781221      0.818298
  C      -5.377191     -4.021404      1.413704
  C      -4.706777     -4.308043      2.628121
  C      -3.929703     -3.343446      3.246693
  C      -3.792435     -2.048864      2.676397
  C      -3.532370      0.547614      7.840672
  C      -4.745045      1.215311      8.429105
  C      -6.022593      1.187706      7.985148
  C      -6.565734      0.563169      6.773629
  N      -5.724199      0.124492      5.832034
  C      -6.249341     -0.362491      4.682683
  N      -7.531580     -0.514879      4.372660
  C      -8.422258     -0.101779      5.326086
  C      -9.809358     -0.266619      5.078650
  C     -10.738809      0.111708      6.028403
  C     -10.316496      0.663415      7.262890
  C      -8.970761      0.836606      7.531339
  C      -7.988380      0.456487      6.578017
  H      -4.147372      5.868800      7.314590
  H      -4.319128      4.550920      8.505460
  H      -4.173343      3.054097      6.098326
  H      -6.508372      5.030779      6.392600
  H      -5.614441      1.676420      2.276038
  H     -10.169519      2.313951      2.269644
  H     -11.791537      3.458442      3.800203
  H     -10.969891      4.576628      5.880338
  H      -8.560643      4.582399      6.428989
  H       0.398245      0.315375      4.577411
  H      -0.936919      0.809099      3.497832
  H      -1.275325     -0.551945      6.244254
  H      -2.940705     -1.854873      5.229773
  H      -3.343620      1.255851      0.865104
  H      -5.732431     -2.537170     -0.128025
  H      -5.995486     -4.791175      0.941772
  H      -4.801137     -5.300481      3.078282
  H      -3.405290     -3.597807      4.170629
  H      -3.200335     -0.229240      8.560470
  H      -3.803761      0.045375      6.908493
  H      -4.556039      1.779069      9.354023
  H      -6.753478      1.730947      8.590515
  H      -5.512678     -0.660083      3.923777
  H     -10.104680     -0.697038      4.117675
  H     -11.807524     -0.013209      5.828509
  H     -11.061122      0.957794      8.008902
  H      -8.669839      1.253804      8.494940
  N      -2.193257      4.116023      4.626361
  N      -2.255148      4.863416      3.697244
  H      -1.536394      5.653949      3.745283
92
Coordinates from ORCA-job orca E -6254.750577518366
  N      -2.560971      4.468215      7.311563
  Mo     -2.179286      2.866792      6.169548
  N      -2.428732      1.486170      7.639250
  C      -1.342245      1.331062      8.611083
  C      -0.620473      2.646856      8.831827
  N      -0.316751      3.293515      7.523618
  C      -0.218055      4.768854      7.663006
  C      -1.608484      5.343030      7.927512
  C       0.903222      2.737949      6.880833
  C       0.632429      2.683857      5.371759
  N      -0.627071      2.012133      5.205750
  H      -1.670864      6.367658      7.502865
  H      -1.798770      5.450270      9.018642
  H       0.177758      5.156905      6.714575
  H       0.495367      5.020330      8.467096
  H       1.451484      2.163472      4.845306
  H       0.584897      3.716943      4.975288
  H       1.059067      1.717964      7.257873
  H       1.783649      3.351808      7.138566
  H      -1.727413      0.986475      9.587740
  H      -0.622723      0.551147      8.271958
  H      -1.277438      3.327238      9.388929
  H       0.309911      2.508127      9.411568
  C      -3.963373      4.780741      7.438344
  C      -4.704792      3.967434      6.405977
  C      -5.926064      4.202350      5.899121
  C      -6.530008      3.461715      4.796969
  N      -5.710334      2.825676      3.953102
  C      -6.278566      2.199098      2.894657
  N      -7.562665      2.157188      2.559740
  C      -8.420253      2.771501      3.428005
  C      -9.808890      2.770726      3.138710
  C     -10.700089      3.399602      3.984492
  C     -10.241956      4.047669      5.156069
  C      -8.893678      4.068388      5.460305
  C      -7.951806      3.456053      4.595172
  C      -0.642238      0.701845      4.560710
  C      -1.553834     -0.300234      5.199415
  C      -2.528923     -1.032232      4.598488
  C      -3.054640     -0.915525      3.240613
  N      -2.875433      0.229644      2.567716
  C      -3.468957      0.354086      1.358341
  N      -4.251236     -0.516969      0.734192
  C      -4.420340     -1.714607      1.375925
  C      -5.220922     -2.707941      0.756562
  C      -5.384637     -3.944352      1.348081
  C      -4.744105     -4.238155      2.574759
  C      -3.970031     -3.283201      3.207984
  C      -3.806279     -1.992601      2.641128
  C      -3.527673      0.543602      7.873103
  C      -4.731363      1.207797      8.477580
  C      -6.014372      1.173306      8.053982
  C      -6.566551      0.523883      6.860408
  N      -5.729323      0.037120      5.941018
  C      -6.255565     -0.481032      4.808262
  N      -7.534999     -0.600739      4.487030
  C      -8.421634     -0.130732      5.415342
  C      -9.808987     -0.263417      5.156750
  C     -10.736241      0.159457      6.086143
  C     -10.313732      0.726877      7.311669
  C      -8.968823      0.872013      7.590088
  C      -7.988490      0.444963      6.656880
  H      -4.151376      5.862215      7.270891
  H      -4.334911      4.550317      8.465329
  H      -4.196000      3.026861      6.062574
  H      -6.498059      5.028097      6.335782
  H      -5.585041      1.676215      2.230346
  H     -10.138649      2.254359      2.234811
  H     -11.768382      3.390661      3.755957
  H     -10.959250      4.526867      5.825869
  H      -8.554221      4.558250      6.374512
  H       0.389632      0.294353      4.602339
  H      -0.920964      0.810995      3.502032
  H      -1.334591     -0.529267      6.246745
  H      -2.999154     -1.805442      5.209937
  H      -3.288935      1.304803      0.844861
  H      -5.688699     -2.459143     -0.198169
  H      -6.001441     -4.705129      0.864431
  H      -4.859551     -5.227346      3.022607
  H      -3.469090     -3.543789      4.140966
  H      -3.186198     -0.231473      8.588959
  H      -3.808118      0.040738      6.945001
  H      -4.529767      1.786919      9.387965
  H      -6.734418      1.732460      8.654026
  H      -5.518810     -0.828535      4.073942
  H     -10.106094     -0.707587      4.204789
  H     -11.803734      0.058256      5.877770
  H     -11.057405      1.056957      8.040312
  H      -8.667132      1.303630      8.544775
  N      -2.216524      4.033566      4.626673
  N      -2.329238      4.763787      3.667601
  H      -1.668385      5.596909      3.687381
92
Coordinates from ORCA-job orca E -6254.755774504218
  N      -2.574903      4.449013      7.316236
  Mo     -2.179776      2.852781      6.171489
  N      -2.415549      1.461037      7.654808
  C      -1.326123      1.314400      8.618172
  C      -0.614675      2.637723      8.838809
  N      -0.315874      3.290578      7.534942
  C      -0.237356      4.765594      7.675736
  C      -1.633962      5.322753      7.945789
  C       0.906791      2.749217      6.890898
  C       0.640280      2.698163      5.380853
  N      -0.608920      2.020137      5.206914
  H      -1.702105      6.352993      7.535360
  H      -1.823628      5.417621      9.038034
  H       0.154095      5.158898      6.728287
  H       0.474228      5.024780      8.478791
  H       1.464958      2.186513      4.855085
  H       0.587367      3.732739      4.988490
  H       1.069380      1.729733      7.265244
  H       1.780208      3.368632      7.157160
  H      -1.703675      0.965002      9.596432
  H      -0.601770      0.539979      8.277688
  H      -1.275305      3.313684      9.396091
  H       0.317564      2.508173      9.416934
  C      -3.979084      4.743806      7.423253
  C      -4.710350      3.927146      6.388856
  C      -5.933464      4.162522      5.883702
  C      -6.541867      3.429165      4.779577
  N      -5.728246      2.788593      3.934339
  C      -6.298535      2.180617      2.868968
  N      -7.577153      2.161454      2.527649
  C      -8.431926      2.778502      3.395597
  C      -9.818566      2.789240      3.102632
  C     -10.706890      3.410741      3.954349
  C     -10.248083      4.038571      5.135031
  C      -8.901906      4.046843      5.443041
  C      -7.962946      3.438626      4.574557
  C      -0.624023      0.715601      4.554681
  C      -1.545824     -0.280411      5.186439
  C      -2.519372     -1.012438      4.584300
  C      -3.047382     -0.899342      3.229430
  N      -2.881171      0.247911      2.555508
  C      -3.468712      0.362541      1.346023
  N      -4.234271     -0.517873      0.720251
  C      -4.396284     -1.715048      1.363622
  C      -5.183810     -2.716273      0.743109
  C      -5.338184     -3.951883      1.335619
  C      -4.700091     -4.236894      2.563583
  C      -3.938695     -3.273939      3.197292
  C      -3.786456     -1.984199      2.630096
  C      -3.505282      0.511174      7.881706
  C      -4.701126      1.176514      8.496011
  C      -5.987450      1.160906      8.080034
  C      -6.556034      0.526398      6.886923
  N      -5.734699      0.025916      5.960409
  C      -6.275039     -0.484541      4.833008
  N      -7.554798     -0.575565      4.518639
  C      -8.427334     -0.089504      5.450839
  C      -9.817114     -0.181022      5.190752
  C     -10.731229      0.265666      6.119548
  C     -10.294013      0.818435      7.345209
  C      -8.946832      0.927268      7.622942
  C      -7.979668      0.477635      6.688668
  H      -4.181100      5.823185      7.254718
  H      -4.360328      4.507162      8.444843
  H      -4.226672      2.972787      6.036863
  H      -6.501437      4.989648      6.320781
  H      -5.608659      1.657356      2.201693
  H     -10.149030      2.286631      2.192435
  H     -11.773809      3.411861      3.723893
  H     -10.963919      4.512052      5.808810
  H      -8.562880      4.519721      6.365195
  H       0.404377      0.302224      4.607048
  H      -0.890355      0.830168      3.493017
  H      -1.337955     -0.504949      6.235797
  H      -2.989915     -1.782178      5.198810
  H      -3.299850      1.315588      0.833059
  H      -5.649591     -2.474042     -0.213190
  H      -5.945500     -4.718617      0.851527
  H      -4.807265     -5.225649      3.012369
  H      -3.438566     -3.528327      4.131421
  H      -3.163008     -0.274147      8.585985
  H      -3.791234      0.020754      6.949627
  H      -4.488990      1.752032      9.405110
  H      -6.695155      1.726101      8.687629
  H      -5.547921     -0.848878      4.097916
  H     -10.126576     -0.612857      4.238141
  H     -11.800200      0.194809      5.911218
  H     -11.028329      1.166609      8.073357
  H      -8.632519      1.350263      8.576629
  N      -2.268830      3.945258      4.623430
  N      -2.463397      4.649227      3.643601
  H      -1.876522      5.520478      3.643830
92
Coordinates from ORCA-job orca E -6254.759855000841
  N      -2.592010      4.424559      7.310588
  Mo     -2.180455      2.833320      6.171997
  N      -2.399020      1.436200      7.667303
  C      -1.308704      1.300211      8.623701
  C      -0.612859      2.634020      8.845073
  N      -0.318361      3.291673      7.545197
  C      -0.262038      4.765966      7.684398
  C      -1.666792      5.301959      7.955649
  C       0.910942      2.765789      6.907119
  C       0.651979      2.710444      5.395673
  N      -0.587104      2.021068      5.215938
  H      -1.744666      6.336747      7.558998
  H      -1.859954      5.382577      9.048230
  H       0.123888      5.165483      6.737624
  H       0.444117      5.038652      8.487909
  H       1.485533      2.208749      4.874802
  H       0.590722      3.744774      5.002973
  H       1.082924      1.747729      7.280578
  H       1.776336      3.393312      7.179426
  H      -1.677630      0.946265      9.603992
  H      -0.575285      0.534330      8.282826
  H      -1.282462      3.300535      9.402504
  H       0.319376      2.515071      9.425135
  C      -3.998023      4.703262      7.398978
  C      -4.714129      3.876460      6.365127
  C      -5.940078      4.112483      5.864497
  C      -6.557419      3.386994      4.761522
  N      -5.752384      2.732618      3.918374
  C      -6.324792      2.143130      2.846291
  N      -7.597689      2.154961      2.494743
  C      -8.448737      2.782224      3.358829
  C      -9.831797      2.816620      3.055953
  C     -10.715783      3.441159      3.909421
  C     -10.255370      4.047600      5.099380
  C      -8.911812      4.033807      5.415958
  C      -7.976919      3.420208      4.548439
  C      -0.593309      0.722626      4.555159
  C      -1.519551     -0.272937      5.180899
  C      -2.495693     -1.000654      4.580532
  C      -3.031577     -0.880052      3.232402
  N      -2.870688      0.273255      2.566634
  C      -3.460414      0.395490      1.361846
  N      -4.223670     -0.481546      0.732697
  C      -4.386580     -1.682737      1.367004
  C      -5.176411     -2.677856      0.741743
  C      -5.330907     -3.916397      1.327138
  C      -4.690807     -4.209435      2.550935
  C      -3.926809     -3.252100      3.188927
  C      -3.774002     -1.959979      2.629824
  C      -3.480096      0.479204      7.885895
  C      -4.665336      1.151435      8.511002
  C      -5.953669      1.152561      8.101446
  C      -6.535186      0.520530      6.916507
  N      -5.726134     -0.006116      5.992688
  C      -6.277685     -0.521649      4.875115
  N      -7.557617     -0.591861      4.565551
  C      -8.420116     -0.077901      5.491745
  C      -9.810625     -0.139255      5.229457
  C     -10.714881      0.339877      6.151113
  C     -10.266520      0.895606      7.370277
  C      -8.917907      0.976661      7.648368
  C      -7.960380      0.496320      6.720628
  H      -4.215939      5.779071      7.226062
  H      -4.388888      4.463210      8.416471
  H      -4.247904      2.913033      6.012027
  H      -6.504064      4.943556      6.298288
  H      -5.639737      1.610943      2.180809
  H     -10.163347      2.328314      2.139243
  H     -11.780620      3.460704      3.673228
  H     -10.968385      4.523115      5.773765
  H      -8.572371      4.490200      6.345740
  H       0.432033      0.304124      4.616550
  H      -0.847213      0.841374      3.490134
  H      -1.316106     -0.495401      6.230871
  H      -2.968500     -1.767730      5.196169
  H      -3.295863      1.353138      0.856385
  H      -5.643869     -2.428958     -0.211269
  H      -5.940378     -4.678828      0.840343
  H      -4.798359     -5.200397      2.993526
  H      -3.424659     -3.512356      4.119831
  H      -3.139288     -0.318998      8.576088
  H      -3.775690      0.003068      6.948789
  H      -4.439762      1.725942      9.416812
  H      -6.651206      1.728073      8.710273
  H      -5.560836     -0.911925      4.144731
  H     -10.128459     -0.573285      4.281386
  H     -11.784348      0.292304      5.942077
  H     -10.993361      1.268127      8.092940
  H      -8.594522      1.403463      8.596827
  N      -2.316731      3.859576      4.591354
  N      -2.585321      4.522180      3.593993
  H      -2.071079      5.427589      3.585883
92
Coordinates from ORCA-job orca E -6254.763384101316
  N      -2.609391      4.400957      7.297575
  Mo     -2.179405      2.814326      6.171291
  N      -2.378946      1.412270      7.675791
  C      -1.288621      1.288157      8.628507
  C      -0.613245      2.632976      8.854464
  N      -0.322097      3.296577      7.557788
  C      -0.289192      4.770910      7.693740
  C      -1.702641      5.283760      7.961104
  C       0.916537      2.786894      6.927513
  C       0.667402      2.725536      5.414423
  N      -0.561672      2.021827      5.229857
  H      -1.792079      6.322433      7.577774
  H      -1.903872      5.348546      9.053363
  H       0.091758      5.175973      6.747161
  H       0.409412      5.059700      8.498851
  H       1.510935      2.233712      4.899913
  H       0.597193      3.759230      5.019663
  H       1.098843      1.770418      7.300792
  H       1.773431      3.423848      7.205631
  H      -1.649548      0.927297      9.609971
  H      -0.542306      0.533940      8.287673
  H      -1.295192      3.286651      9.412329
  H       0.317882      2.525347      9.439039
  C      -4.018707      4.663143      7.367032
  C      -4.716838      3.822825      6.332736
  C      -5.946293      4.059335      5.837673
  C      -6.578835      3.337277      4.741701
  N      -5.789865      2.656862      3.904030
  C      -6.372543      2.079890      2.830640
  N      -7.642820      2.128612      2.472173
  C      -8.481356      2.779644      3.331329
  C      -9.862741      2.843802      3.025747
  C     -10.734951      3.482954      3.881563
  C     -10.263473      4.074296      5.074887
  C      -8.920585      4.032434      5.393233
  C      -7.997269      3.401712      4.525303
  C      -0.556232      0.728512      4.561802
  C      -1.482918     -0.270593      5.182666
  C      -2.462151     -0.995126      4.584863
  C      -3.010331     -0.861301      3.243915
  N      -2.861983      0.302663      2.594138
  C      -3.459778      0.437812      1.394668
  N      -4.219742     -0.436910      0.757684
  C      -4.374148     -1.646852      1.376615
  C      -5.163676     -2.637555      0.743826
  C      -5.310062     -3.883452      1.316829
  C      -4.662432     -4.187800      2.534247
  C      -3.898081     -3.235072      3.179268
  C      -3.752735     -1.936181      2.633421
  C      -3.449707      0.443105      7.884071
  C      -4.630215      1.110780      8.524005
  C      -5.921155      1.125742      8.120368
  C      -6.516651      0.502826      6.939363
  N      -5.722666     -0.045801      6.014597
  C      -6.288835     -0.554856      4.901359
  N      -7.571090     -0.596950      4.595094
  C      -8.419873     -0.058465      5.520371
  C      -9.811121     -0.078060      5.254994
  C     -10.701783      0.434627      6.172647
  C     -10.238054      0.982549      7.389740
  C      -8.887614      1.024423      7.669241
  C      -7.943308      0.511760      6.744977
  H      -4.252148      5.734507      7.187585
  H      -4.419446      4.421800      8.381130
  H      -4.265216      2.850711      5.982256
  H      -6.504289      4.897640      6.266230
  H      -5.698580      1.527248      2.169759
  H     -10.202977      2.364721      2.107151
  H     -11.799224      3.525436      3.644634
  H     -10.967777      4.561057      5.750869
  H      -8.573320      4.476714      6.326343
  H       0.467775      0.307364      4.630953
  H      -0.799189      0.849820      3.494216
  H      -1.277910     -0.493649      6.232462
  H      -2.932535     -1.765077      5.199477
  H      -3.308646      1.405287      0.903851
  H      -5.637774     -2.379436     -0.203652
  H      -5.919917     -4.642741      0.825092
  H      -4.764630     -5.184141      2.966487
  H      -3.390267     -3.502404      4.105533
  H      -3.104603     -0.368335      8.556546
  H      -3.751805     -0.017585      6.940692
  H      -4.393693      1.681315      9.429642
  H      -6.609766      1.707516      8.733691
  H      -5.584315     -0.965727      4.170312
  H     -10.140304     -0.505712      4.307681
  H     -11.772076      0.419761      5.961798
  H     -10.954477      1.380619      8.109583
  H      -8.552302      1.447738      8.615384
  N      -2.360048      3.769734      4.549134
  N      -2.692849      4.373469      3.532694
  H      -2.248060      5.315726      3.505436
92
Coordinates from ORCA-job orca E -6254.766447190464
  N      -2.625710      4.378894      7.275954
  Mo     -2.175367      2.796077      6.169335
  N      -2.356077      1.391845      7.678586
  C      -1.267745      1.280299      8.631859
  C      -0.616119      2.636243      8.864961
  N      -0.327029      3.305641      7.571205
  C      -0.317648      4.779972      7.702657
  C      -1.740255      5.268954      7.960101
  C       0.922738      2.812968      6.950566
  C       0.684668      2.743420      5.435762
  N      -0.533576      2.021995      5.248710
  H      -1.842874      6.310132      7.588429
  H      -1.954925      5.316775      9.050556
  H       0.059622      5.189222      6.756232
  H       0.370747      5.086413      8.510494
  H       1.538592      2.261797      4.928590
  H       0.603296      3.775140      5.036765
  H       1.116553      1.798818      7.324590
  H       1.770044      3.460884      7.233297
  H      -1.622787      0.911119      9.612896
  H      -0.506392      0.540174      8.292038
  H      -1.313145      3.274908      9.421870
  H       0.312214      2.540844      9.456498
  C      -4.038925      4.624738      7.327943
  C      -4.717203      3.767690      6.293713
  C      -5.950936      4.004017      5.805918
  C      -6.605446      3.279378      4.725274
  N      -5.841305      2.554876      3.901735
  C      -6.441365      1.983060      2.834735
  N      -7.708189      2.077249      2.468786
  C      -8.524771      2.770695      3.316123
  C      -9.902606      2.879267      3.006320
  C     -10.754532      3.554963      3.855466
  C     -10.265317      4.140034      5.044912
  C      -8.924591      4.057104      5.365893
  C      -8.021196      3.387471      4.505542
  C      -0.512999      0.733916      4.573235
  C      -1.433083     -0.275151      5.190060
  C      -2.418718     -0.994200      4.597376
  C      -2.989867     -0.835452      3.268456
  N      -2.860518      0.345198      2.646436
  C      -3.480099      0.505803      1.460399
  N      -4.242829     -0.360549      0.813594
  C      -4.380480     -1.585474      1.405599
  C      -5.175468     -2.566176      0.763590
  C      -5.308032     -3.824521      1.313476
  C      -4.641879     -4.151430      2.515540
  C      -3.871134     -3.209430      3.169156
  C      -3.737974     -1.898997      2.646980
  C      -3.416751      0.410111      7.876144
  C      -4.595731      1.066345      8.532092
  C      -5.888634      1.087307      8.133305
  C      -6.493592      0.463944      6.958802
  N      -5.711260     -0.121463      6.046223
  C      -6.287442     -0.635520      4.940230
  N      -7.570264     -0.650386      4.629587
  C      -8.407886     -0.072081      5.541377
  C      -9.797306     -0.052566      5.266356
  C     -10.676916      0.506810      6.168018
  C     -10.203122      1.061861      7.378132
  C      -8.853549      1.065673      7.666230
  C      -7.919561      0.507242      6.757630
  H      -4.286098      5.690967      7.139108
  H      -4.447979      4.385345      8.339567
  H      -4.274956      2.788531      5.950899
  H      -6.499583      4.853242      6.225730
  H      -5.786304      1.394154      2.185736
  H     -10.257130      2.402814      2.091542
  H     -11.816692      3.631014      3.616297
  H     -10.954208      4.655525      5.715905
  H      -8.564226      4.497263      6.296218
  H       0.511759      0.314430      4.645904
  H      -0.749177      0.857817      3.504296
  H      -1.216814     -0.505112      6.236448
  H      -2.880988     -1.772812      5.207700
  H      -3.349611      1.488230      0.994647
  H      -5.665577     -2.290168     -0.170819
  H      -5.922785     -4.576071      0.815480
  H      -4.735195     -5.156837      2.928918
  H      -3.349778     -3.491208      4.083902
  H      -3.063769     -0.413265      8.529740
  H      -3.723458     -0.035314      6.926302
  H      -4.351074      1.635022      9.436892
  H      -6.571482      1.674994      8.747568
  H      -5.593607     -1.079053      4.218112
  H     -10.133526     -0.486133      4.324020
  H     -11.745819      0.523685      5.949399
  H     -10.910989      1.495953      8.085906
  H      -8.511212      1.496805      8.606450
  N      -2.393857      3.680869      4.499832
  N      -2.770214      4.209996      3.458709
  H      -2.390791      5.182699      3.397258
92
Coordinates from ORCA-job orca E -6254.769122870371
  N      -2.648664      4.358573      7.262798
  Mo     -2.180651      2.785987      6.166122
  N      -2.335589      1.369379      7.665626
  C      -1.246458      1.264004      8.617667
  C      -0.620411      2.629282      8.867666
  N      -0.338627      3.314388      7.580627
  C      -0.352701      4.787822      7.718710
  C      -1.783355      5.250411      7.972479
  C       0.920183      2.844791      6.960396
  C       0.686293      2.776100      5.444779
  N      -0.519888      2.034619      5.257984
  H      -1.901557      6.296093      7.619953
  H      -2.010100      5.271704      9.061198
  H       0.018051      5.207363      6.773993
  H       0.327853      5.105250      8.529218
  H       1.548556      2.308291      4.938459
  H       0.589387      3.807160      5.046790
  H       1.128726      1.831361      7.328481
  H       1.757557      3.503698      7.247889
  H      -1.593788      0.876799      9.594783
  H      -0.470473      0.542655      8.270133
  H      -1.331491      3.248172      9.429528
  H       0.306864      2.543312      9.462657
  C      -4.065778      4.586560      7.305906
  C      -4.728710      3.720558      6.267606
  C      -5.968464      3.960724      5.793237
  C      -6.651926      3.241178      4.727987
  N      -5.922189      2.469691      3.916609
  C      -6.547622      1.909467      2.857266
  N      -7.809705      2.058089      2.487136
  C      -8.593725      2.798705      3.325280
  C      -9.966016      2.964552      3.014070
  C     -10.788226      3.683756      3.857220
  C     -10.273924      4.257600      5.041877
  C      -8.937358      4.120811      5.363020
  C      -8.063174      3.405260      4.508588
  C      -0.479885      0.753148      4.572392
  C      -1.373531     -0.278364      5.192450
  C      -2.358308     -1.006329      4.610873
  C      -2.960782     -0.832617      3.296483
  N      -2.874448      0.364975      2.701744
  C      -3.526040      0.537731      1.533449
  N      -4.278935     -0.334865      0.881107
  C      -4.372422     -1.575909      1.447136
  C      -5.157624     -2.562824      0.801716
  C      -5.250420     -3.834066      1.330396
  C      -4.554032     -4.168450      2.513892
  C      -3.791173     -3.221663      3.170079
  C      -3.697375     -1.899210      2.668873
  C      -3.382927      0.370160      7.847703
  C      -4.562660      0.999552      8.529220
  C      -5.858311      1.024680      8.138150
  C      -6.472272      0.410699      6.963711
  N      -5.702696     -0.211879      6.064933
  C      -6.287335     -0.718375      4.959393
  N      -7.568025     -0.692736      4.636348
  C      -8.392436     -0.073478      5.533431
  C      -9.776629     -0.000816      5.240668
  C     -10.643139      0.607240      6.123605
  C     -10.160990      1.158148      7.332576
  C      -8.815875      1.110091      7.637687
  C      -7.894245      0.502108      6.747917
  H      -4.325200      5.649136      7.115064
  H      -4.477383      4.343181      8.315515
  H      -4.292749      2.737182      5.926013
  H      -6.502421      4.819665      6.212631
  H      -5.919603      1.282430      2.217259
  H     -10.340987      2.494971      2.103550
  H     -11.846482      3.803195      3.617066
  H     -10.939939      4.807904      5.708809
  H      -8.558465      4.553363      6.289698
  H       0.551943      0.349593      4.638975
  H      -0.721416      0.877130      3.504499
  H      -1.132720     -0.514991      6.232519
  H      -2.795924     -1.801622      5.218230
  H      -3.441201      1.537069      1.094767
  H      -5.673860     -2.280407     -0.116873
  H      -5.858666     -4.590058      0.830528
  H      -4.618303     -5.183124      2.910446
  H      -3.247510     -3.504966      4.071716
  H      -3.014195     -0.467532      8.473890
  H      -3.693455     -0.054005      6.888728
  H      -4.311539      1.559259      9.438083
  H      -6.535499      1.611398      8.759636
  H      -5.604585     -1.193578      4.246716
  H     -10.118603     -0.431451      4.298757
  H     -11.707655      0.666982      5.890369
  H     -10.858644      1.631033      8.025908
  H      -8.468173      1.541307      8.575993
  N      -2.431240      3.611090      4.462919
  N      -2.835735      4.063905      3.398450
  H      -2.517966      5.058101      3.290465
92
Coordinates from ORCA-job orca E -6254.771696574869
  N      -2.675821      4.338342      7.260407
  Mo     -2.190906      2.782191      6.163806
  N      -2.314110      1.345703      7.639904
  C      -1.222409      1.241471      8.589509
  C      -0.623271      2.614081      8.864256
  N      -0.353182      3.323485      7.588101
  C      -0.391876      4.794594      7.743695
  C      -1.830148      5.227549      7.999275
  C       0.912878      2.884102      6.960373
  C       0.676473      2.824966      5.444426
  N      -0.515231      2.059670      5.259318
  H      -1.966585      6.278783      7.672333
  H      -2.066953      5.214388      9.085700
  H      -0.030325      5.230731      6.802793
  H       0.282464      5.117207      8.557347
  H       1.545974      2.376804      4.932608
  H       0.558187      3.856636      5.053800
  H       1.140573      1.870208      7.315402
  H       1.739040      3.554692      7.253335
  H      -1.560853      0.828503      9.559108
  H      -0.432459      0.543072      8.227482
  H      -1.347903      3.208633      9.435298
  H       0.304153      2.535605      9.460133
  C      -4.096628      4.546595      7.301452
  C      -4.747762      3.677868      6.256076
  C      -5.995175      3.923039      5.800713
  C      -6.711922      3.212864      4.752554
  N      -6.024569      2.387919      3.956861
  C      -6.680109      1.839019      2.909581
  N      -7.933577      2.047520      2.535304
  C      -8.676401      2.844197      3.359326
  C     -10.038570      3.076278      3.044291
  C     -10.823383      3.849286      3.875175
  C     -10.280643      4.413711      5.051714
  C      -8.952584      4.214013      5.375407
  C      -8.115123      3.442140      4.532794
  C      -0.451652      0.787913      4.558039
  C      -1.298914     -0.277840      5.186444
  C      -2.281270     -1.023620      4.625495
  C      -2.933363     -0.839630      3.334939
  N      -2.908556      0.374315      2.770590
  C      -3.611798      0.554872      1.633105
  N      -4.356833     -0.328099      0.984457
  C      -4.387055     -1.585262      1.520837
  C      -5.163314     -2.583067      0.880801
  C      -5.198345     -3.867228      1.384396
  C      -4.452087     -4.204798      2.536634
  C      -3.695594     -3.248779      3.186581
  C      -3.659009     -1.914170      2.709863
  C      -3.347037      0.328116      7.802301
  C      -4.527652      0.924284      8.510823
  C      -5.824767      0.950304      8.124697
  C      -6.440482      0.341046      6.948875
  N      -5.680835     -0.334628      6.080127
  C      -6.265667     -0.841460      4.974808
  N      -7.538080     -0.769961      4.625227
  C      -8.351525     -0.093446      5.490537
  C      -9.723801      0.037848      5.163720
  C     -10.578958      0.710385      6.009937
  C     -10.097293      1.268070      7.215977
  C      -8.763562      1.162481      7.554292
  C      -7.852599      0.488353      6.701861
  H      -4.368414      5.606590      7.114951
  H      -4.505705      4.293675      8.309417
  H      -4.313865      2.694136      5.910656
  H      -6.510861      4.790333      6.225565
  H      -6.086549      1.167732      2.281801
  H     -10.436922      2.612234      2.140726
  H     -11.874097      4.019036      3.631715
  H     -10.917568      5.007397      5.709975
  H      -8.553043      4.641206      6.295801
  H       0.592038      0.413031      4.606408
  H      -0.711431      0.912719      3.494425
  H      -1.018880     -0.521472      6.215364
  H      -2.679306     -1.839782      5.232344
  H      -3.583560      1.569040      1.222496
  H      -5.721155     -2.297732     -0.012338
  H      -5.800761     -4.631209      0.889412
  H      -4.473175     -5.228916      2.913270
  H      -3.114090     -3.530515      4.064898
  H      -2.960205     -0.524719      8.396297
  H      -3.661172     -0.070730      6.833254
  H      -4.272991      1.474425      9.424645
  H      -6.499163      1.535476      8.750456
  H      -5.592349     -1.363042      4.286186
  H     -10.064464     -0.398376      4.223825
  H     -11.633271      0.817650      5.748938
  H     -10.785818      1.793130      7.880362
  H      -8.417496      1.602959      8.488773
  N      -2.471787      3.562860      4.438099
  N      -2.896223      3.941397      3.353601
  H      -2.636728      4.946872      3.193654
92
Coordinates from ORCA-job orca E -6254.773983333043
  N      -2.701540      4.325722      7.273417
  Mo     -2.207904      2.792232      6.161729
  N      -2.300312      1.325994      7.595705
  C      -1.204117      1.210842      8.541187
  C      -0.626471      2.584791      8.851896
  N      -0.369255      3.328521      7.592765
  C      -0.426488      4.795474      7.780136
  C      -1.869519      5.202079      8.045180
  C       0.899612      2.922264      6.948442
  C       0.652937      2.885353      5.432927
  N      -0.525334      2.098450      5.248761
  H      -2.021579      6.260671      7.752174
  H      -2.112546      5.146639      9.128571
  H      -0.075395      5.254799      6.846219
  H       0.245887      5.112095      8.597545
  H       1.526348      2.459702      4.908626
  H       0.512404      3.919919      5.058241
  H       1.146580      1.905325      7.280898
  H       1.716498      3.600742      7.248959
  H      -1.534036      0.763398      9.497962
  H      -0.404051      0.537579      8.156033
  H      -1.360936      3.152723      9.437486
  H       0.302255      2.506044      9.445608
  C      -4.124754      4.518923      7.320047
  C      -4.772556      3.659036      6.263259
  C      -6.027849      3.915128      5.832771
  C      -6.783030      3.221114      4.803007
  N      -6.147092      2.343853      4.019801
  C      -6.841996      1.805834      2.992248
  N      -8.087346      2.071503      2.624562
  C      -8.778097      2.924894      3.436633
  C     -10.128933      3.222765      3.126649
  C     -10.865880      4.052442      3.945969
  C     -10.285049      4.610595      5.107227
  C      -8.966735      4.347508      5.424962
  C      -8.176380      3.517075      4.592386
  C      -0.438320      0.839209      4.526971
  C      -1.219622     -0.267845      5.170073
  C      -2.192411     -1.045859      4.639330
  C      -2.904640     -0.869776      3.378329
  N      -2.961060      0.353410      2.839958
  C      -3.724558      0.522562      1.739759
  N      -4.453424     -0.383872      1.104636
  C      -4.398871     -1.651105      1.615167
  C      -5.155192     -2.674069      0.990760
  C      -5.111072     -3.965653      1.473576
  C      -4.303467     -4.286704      2.588996
  C      -3.563742     -3.307130      3.222595
  C      -3.606610     -1.965880      2.765496
  C      -3.321486      0.291577      7.729282
  C      -4.504257      0.849285      8.463729
  C      -5.801936      0.873687      8.078929
  C      -6.413059      0.264879      6.900225
  N      -5.662512     -0.472617      6.074504
  C      -6.240984     -0.986967      4.969396
  N      -7.499335     -0.870460      4.582809
  C      -8.302192     -0.128032      5.402669
  C      -9.655834      0.060296      5.029569
  C     -10.498917      0.806760      5.823698
  C     -10.023972      1.382472      7.023701
  C      -8.708622      1.220193      7.407786
  C      -7.809202      0.469940      6.608550
  H      -4.404634      5.579014      7.147175
  H      -4.526908      4.250213      8.326213
  H      -4.340049      2.678697      5.906454
  H      -6.519729      4.788841      6.271903
  H      -6.292470      1.089452      2.374980
  H     -10.558168      2.762278      2.235432
  H     -11.907909      4.272434      3.705469
  H     -10.884225      5.250120      5.757906
  H      -8.539409      4.772173      6.333787
  H       0.619959      0.504939      4.546019
  H      -0.728490      0.963157      3.471084
  H      -0.888696     -0.512430      6.183807
  H      -2.534331     -1.884422      5.249656
  H      -3.767487      1.546035      1.354229
  H      -5.763849     -2.401244      0.127374
  H      -5.699298     -4.748653      0.991425
  H      -4.264610     -5.316053      2.949545
  H      -2.935867     -3.571553      4.073994
  H      -2.917824     -0.578784      8.285295
  H      -3.637357     -0.075885      6.747782
  H      -4.250165      1.387505      9.384775
  H      -6.476731      1.455465      8.707113
  H      -5.576162     -1.561618      4.316091
  H      -9.989835     -0.389730      4.093840
  H     -11.537099      0.960834      5.524828
  H     -10.702245      1.968161      7.646457
  H      -8.368835      1.679298      8.335351
  N      -2.513811      3.554972      4.428273
  N      -2.950815      3.872321      3.329967
  H      -2.742793      4.881410      3.123296
92
Coordinates from ORCA-job orca E -6254.776071121770
  N      -2.706787      4.330624      7.276411
  Mo     -2.205617      2.803309      6.162663
  N      -2.287749      1.322781      7.565350
  C      -1.191446      1.194578      8.511449
  C      -0.626722      2.566873      8.850346
  N      -0.371037      3.332719      7.604647
  C      -0.438198      4.796688      7.814421
  C      -1.884800      5.189955      8.079093
  C       0.900844      2.944808      6.953880
  C       0.649697      2.917850      5.438379
  N      -0.519674      2.117508      5.252476
  H      -2.041004      6.254726      7.812545
  H      -2.138621      5.102473      9.157696
  H      -0.088482      5.270035      6.886995
  H       0.231084      5.105753      8.636846
  H       1.525876      2.505966      4.907689
  H       0.495306      3.953434      5.073191
  H       1.159495      1.927402      7.275593
  H       1.710670      3.629104      7.259794
  H      -1.521232      0.721939      9.455444
  H      -0.386073      0.538182      8.110656
  H      -1.368893      3.119959      9.440376
  H       0.300037      2.486748      9.446600
  C      -4.131853      4.516220      7.317415
  C      -4.774516      3.660132      6.252077
  C      -6.027240      3.921988      5.819405
  C      -6.781437      3.218282      4.798185
  N      -6.151810      2.304683      4.050852
  C      -6.847456      1.738947      3.039542
  N      -8.087647      2.005596      2.656535
  C      -8.770139      2.898653      3.431680
  C     -10.115874      3.200162      3.102482
  C     -10.849040      4.067428      3.884500
  C     -10.269347      4.662098      5.028248
  C      -8.956084      4.396415      5.363200
  C      -8.168992      3.528227      4.567096
  C      -0.425737      0.869655      4.510318
  C      -1.169558     -0.263624      5.153089
  C      -2.152893     -1.040844      4.641275
  C      -2.909312     -0.844612      3.408173
  N      -2.980318      0.387196      2.894197
  C      -3.774407      0.577349      1.819587
  N      -4.519708     -0.317471      1.188172
  C      -4.449292     -1.594317      1.673247
  C      -5.220951     -2.606552      1.050104
  C      -5.163354     -3.906618      1.506680
  C      -4.325786     -4.248542      2.593451
  C      -3.569503     -3.280468      3.224716
  C      -3.625771     -1.931025      2.794250
  C      -3.307942      0.284217      7.676863
  C      -4.483495      0.809077      8.445579
  C      -5.788305      0.823637      8.083649
  C      -6.408579      0.210847      6.911720
  N      -5.672932     -0.569029      6.112317
  C      -6.258658     -1.096960      5.017517
  N      -7.513475     -0.965051      4.625077
  C      -8.302125     -0.182147      5.421058
  C      -9.651608      0.021623      5.041393
  C     -10.478582      0.812938      5.808057
  C      -9.990775      1.420958      6.986448
  C      -8.680137      1.241366      7.378805
  C      -7.797963      0.442599      6.608418
  H      -4.412018      5.576786      7.146648
  H      -4.536088      4.242502      8.320880
  H      -4.341290      2.680918      5.897992
  H      -6.511479      4.800812      6.255651
  H      -6.309119      0.986585      2.457403
  H     -10.544737      2.711682      2.226269
  H     -11.886540      4.289788      3.628180
  H     -10.864831      5.331863      5.650851
  H      -8.531834      4.849740      6.259196
  H       0.639800      0.559524      4.502741
  H      -0.740595      1.002533      3.462637
  H      -0.802846     -0.524058      6.150397
  H      -2.469548     -1.891785      5.247768
  H      -3.818709      1.606710      1.449406
  H      -5.853197     -2.318571      0.209084
  H      -5.763905     -4.680714      1.025823
  H      -4.277515     -5.284347      2.933132
  H      -2.919438     -3.559056      4.054253
  H      -2.891993     -0.603525      8.194602
  H      -3.632898     -0.052886      6.687462
  H      -4.221023      1.333874      9.371761
  H      -6.459452      1.388072      8.731105
  H      -5.602119     -1.699381      4.380662
  H      -9.994067     -0.451001      4.120286
  H     -11.512064      0.981027      5.501956
  H     -10.654807      2.045464      7.585725
  H      -8.331172      1.727057      8.289031
  N      -2.505759      3.549058      4.427303
  N      -2.936981      3.815147      3.312673
  H      -2.755644      4.817012      3.061208
92
Coordinates from ORCA-job orca E -6254.777919843765
  N      -2.721905      4.333617      7.283422
  Mo     -2.217742      2.816075      6.155465
  N      -2.293353      1.315202      7.520967
  C      -1.194000      1.165554      8.461186
  C      -0.636386      2.532244      8.833245
  N      -0.383295      3.327208      7.605868
  C      -0.457932      4.785938      7.847752
  C      -1.906259      5.166382      8.119820
  C       0.889363      2.960787      6.944740
  C       0.631357      2.948373      5.430358
  N      -0.529256      2.136672      5.241255
  H      -2.063938      6.239166      7.889035
  H      -2.165419      5.040702      9.193336
  H      -0.111077      5.279415      6.929747
  H       0.210740      5.080540      8.675725
  H       1.509595      2.552027      4.891264
  H       0.463063      3.986318      5.078315
  H       1.160946      1.942347      7.251997
  H       1.692708      3.649668      7.256731
  H      -1.521413      0.664572      9.390821
  H      -0.387349      0.526243      8.037910
  H      -1.382879      3.068870      9.432774
  H       0.290049      2.444965      9.428702
  C      -4.147691      4.513413      7.323495
  C      -4.788378      3.670313      6.246099
  C      -6.037435      3.942980      5.809664
  C      -6.788048      3.241858      4.785486
  N      -6.160763      2.315049      4.050952
  C      -6.856083      1.743180      3.043382
  N      -8.092806      2.012423      2.653710
  C      -8.771206      2.920206      3.413728
  C     -10.113880      3.224870      3.075270
  C     -10.844746      4.108121      3.840988
  C     -10.264746      4.717380      4.976970
  C      -8.954312      4.448690      5.319833
  C      -8.170261      3.562761      4.541141
  C      -0.425552      0.898413      4.485005
  C      -1.123286     -0.256320      5.140368
  C      -2.103032     -1.048658      4.647775
  C      -2.879178     -0.859243      3.426492
  N      -2.964371      0.372458      2.915199
  C      -3.758766      0.557514      1.841009
  N      -4.495337     -0.343503      1.209515
  C      -4.412106     -1.620625      1.692843
  C      -5.174186     -2.639297      1.068944
  C      -5.103049     -3.939450      1.523188
  C      -4.260576     -4.275072      2.608048
  C      -3.513255     -3.300421      3.239657
  C      -3.584370     -1.951782      2.811843
  C      -3.313050      0.273610      7.609421
  C      -4.473753      0.760526      8.424929
  C      -5.789021      0.772713      8.101055
  C      -6.430338      0.187385      6.928194
  N      -5.715749     -0.604328      6.121577
  C      -6.320009     -1.112234      5.027101
  N      -7.576875     -0.959970      4.650406
  C      -8.345915     -0.168795      5.457827
  C      -9.698488      0.050392      5.099202
  C     -10.503836      0.853744      5.876663
  C      -9.989061      1.461861      7.043093
  C      -8.675017      1.265189      7.416440
  C      -7.817366      0.448465      6.637990
  H      -4.428472      5.575713      7.163423
  H      -4.553368      4.227307      8.322765
  H      -4.355635      2.694497      5.887716
  H      -6.517058      4.820351      6.252835
  H      -6.324124      0.979562      2.471629
  H     -10.542385      2.726215      2.204835
  H     -11.879593      4.333118      3.577205
  H     -10.857342      5.400951      5.586786
  H      -8.531442      4.914518      6.210065
  H       0.647758      0.620173      4.446061
  H      -0.773006      1.029553      3.447658
  H      -0.724354     -0.516792      6.125440
  H      -2.392698     -1.907920      5.256102
  H      -3.809984      1.587684      1.473855
  H      -5.810504     -2.356573      0.229437
  H      -5.696447     -4.718543      1.041973
  H      -4.202237     -5.310690      2.946136
  H      -2.860295     -3.572044      4.069151
  H      -2.885742     -0.635985      8.077544
  H      -3.653858     -0.026293      6.612974
  H      -4.193186      1.256746      9.361147
  H      -6.449487      1.302281      8.788027
  H      -5.675420     -1.715150      4.378329
  H     -10.060656     -0.419192      4.184350
  H     -11.539391      1.034628      5.586035
  H     -10.634255      2.099941      7.648197
  H      -8.304144      1.752535      8.317153
  N      -2.511344      3.563973      4.423382
  N      -2.941916      3.796693      3.299239
  H      -2.776934      4.793324      3.025609
92
Coordinates from ORCA-job orca E -6254.779643939184
  N      -2.735114      4.333032      7.300977
  Mo     -2.223494      2.828662      6.154436
  N      -2.289729      1.304609      7.480830
  C      -1.187315      1.135309      8.413359
  C      -0.639398      2.496268      8.819965
  N      -0.389832      3.324403      7.613781
  C      -0.477772      4.775552      7.891743
  C      -1.928684      5.136880      8.172784
  C       0.885034      2.986778      6.942556
  C       0.620895      2.992945      5.428808
  N      -0.527336      2.167204      5.230987
  H      -2.090072      6.217172      7.983321
  H      -2.190282      4.969239      9.240118
  H      -0.135626      5.293462      6.985336
  H       0.188725      5.056283      8.726380
  H       1.503302      2.619683      4.879895
  H       0.434867      4.034462      5.095340
  H       1.174656      1.968247      7.232880
  H       1.678712      3.682826      7.262892
  H      -1.510648      0.605576      9.328205
  H      -0.377911      0.516061      7.967686
  H      -1.391867      3.012644      9.429610
  H       0.286600      2.402785      9.415127
  C      -4.161840      4.502838      7.339191
  C      -4.797418      3.670208      6.251401
  C      -6.044694      3.947731      5.811598
  C      -6.791619      3.236328      4.792261
  N      -6.169121      2.278691      4.092827
  C      -6.861566      1.684651      3.097126
  N      -8.090403      1.957519      2.686737
  C      -8.763789      2.900090      3.407583
  C     -10.098680      3.210648      3.045413
  C     -10.824150      4.129906      3.773450
  C     -10.245341      4.770219      4.892925
  C      -8.942343      4.494762      5.258225
  C      -8.164688      3.569881      4.520092
  C      -0.414403      0.946886      4.448087
  C      -1.066440     -0.235667      5.102819
  C      -2.052409     -1.036051      4.634142
  C      -2.871707     -0.844991      3.442048
  N      -2.982585      0.390347      2.942866
  C      -3.802325      0.578205      1.889302
  N      -4.549804     -0.322764      1.272608
  C      -4.450985     -1.601511      1.747771
  C      -5.227874     -2.618066      1.139616
  C      -5.141352     -3.920579      1.584789
  C      -4.268797     -4.259882      2.644013
  C      -3.506279     -3.287065      3.260276
  C      -3.591214     -1.936458      2.841947
  C      -3.311303      0.264777      7.548508
  C      -4.453650      0.711832      8.410337
  C      -5.776316      0.714387      8.119889
  C      -6.423931      0.143676      6.945948
  N      -5.721523     -0.676938      6.156787
  C      -6.328493     -1.181513      5.061662
  N      -7.579836     -1.009449      4.678104
  C      -8.337361     -0.190080      5.468924
  C      -9.683280      0.050920      5.100718
  C     -10.472500      0.890929      5.856753
  C      -9.946276      1.517979      7.007735
  C      -8.638049      1.299028      7.390803
  C      -7.800058      0.439556      6.638288
  H      -4.449129      5.565254      7.190569
  H      -4.569650      4.202273      8.333636
  H      -4.365421      2.697321      5.886717
  H      -6.524078      4.824666      6.255329
  H      -6.335553      0.896555      2.553146
  H     -10.525576      2.688695      2.187972
  H     -11.853087      4.360596      3.491948
  H     -10.832997      5.483822      5.472385
  H      -8.521645      4.987547      6.135190
  H       0.664002      0.699104      4.370512
  H      -0.797802      1.089343      3.425830
  H      -0.627965     -0.507723      6.068046
  H      -2.306964     -1.907003      5.241951
  H      -3.864701      1.610596      1.531023
  H      -5.887864     -2.332480      0.319589
  H      -5.746158     -4.698509      1.116011
  H      -4.199560     -5.297153      2.974999
  H      -2.830688     -3.561944      4.070459
  H      -2.877249     -0.668286      7.961613
  H      -3.672408      0.006743      6.547738
  H      -4.155393      1.185305      9.352678
  H      -6.432164      1.211690      8.835465
  H      -5.690547     -1.805628      4.425923
  H     -10.053177     -0.430448      4.195030
  H     -11.502995      1.088539      5.558504
  H     -10.577056      2.188942      7.592366
  H      -8.254716      1.804650      8.276512
  N      -2.525598      3.577404      4.424037
  N      -2.976541      3.771689      3.297745
  H      -2.828425      4.764654      3.006489
92
Coordinates from ORCA-job orca E -6254.781165765095
  N      -2.749316      4.334010      7.314928
  Mo     -2.228684      2.843631      6.147923
  N      -2.294913      1.296507      7.433819
  C      -1.192565      1.106515      8.363350
  C      -0.651395      2.459060      8.805040
  N      -0.399741      3.319236      7.620615
  C      -0.498305      4.761934      7.935353
  C      -1.951472      5.106091      8.221916
  C       0.879451      3.007138      6.945456
  C       0.616209      3.032158      5.431435
  N      -0.522944      2.197484      5.218284
  H      -2.114691      6.192735      8.074514
  H      -2.216660      4.896694      9.281134
  H      -0.157972      5.304795      7.042775
  H       0.164250      5.026256      8.778636
  H       1.503949      2.678563      4.877760
  H       0.419224      4.077298      5.114793
  H       1.183169      1.988710      7.222086
  H       1.664198      3.708625      7.275866
  H      -1.515896      0.551950      9.263076
  H      -0.380412      0.504049      7.901185
  H      -1.409851      2.957006      9.422640
  H       0.271991      2.355977      9.402755
  C      -4.176545      4.496384      7.354381
  C      -4.806297      3.677330      6.254459
  C      -6.050606      3.961733      5.808739
  C      -6.797287      3.251016      4.787685
  N      -6.181894      2.277570      4.103801
  C      -6.876431      1.678474      3.112461
  N      -8.102435      1.956238      2.694862
  C      -8.769078      2.916414      3.398526
  C     -10.100154      3.233962      3.028812
  C     -10.817317      4.172645      3.740979
  C     -10.233065      4.825701      4.850235
  C      -8.933419      4.542976      5.222791
  C      -8.164530      3.596288      4.502504
  C      -0.398486      0.994970      4.409984
  C      -1.006418     -0.212592      5.062860
  C      -1.991877     -1.026097      4.614580
  C      -2.842893     -0.846351      3.443451
  N      -2.978034      0.385491      2.940307
  C      -3.817082      0.559393      1.899448
  N      -4.566384     -0.352791      1.301307
  C      -4.452713     -1.625920      1.786919
  C      -5.237199     -2.651361      1.203978
  C      -5.136756     -3.949319      1.660671
  C      -4.242961     -4.274185      2.706570
  C      -3.472501     -3.292196      3.298422
  C      -3.569970     -1.946030      2.868156
  C      -3.320238      0.260108      7.477768
  C      -4.444034      0.667262      8.381383
  C      -5.773242      0.655962      8.123742
  C      -6.432043      0.102606      6.947304
  N      -5.745526     -0.732990      6.158500
  C      -6.364596     -1.225354      5.062754
  N      -7.615469     -1.036735      4.686792
  C      -8.356016     -0.202338      5.478046
  C      -9.699772      0.059140      5.116910
  C     -10.467148      0.923261      5.869319
  C      -9.919978      1.556446      7.007367
  C      -8.613243      1.316121      7.384230
  C      -7.800257      0.427979      6.638244
  H      -4.470035      5.559311      7.221888
  H      -4.585243      4.178766      8.343385
  H      -4.370773      2.709567      5.881668
  H      -6.530473      4.835750      6.256875
  H      -6.357546      0.877395      2.580589
  H     -10.530655      2.702505      2.178937
  H     -11.843621      4.409299      3.454403
  H     -10.813807      5.555859      5.416191
  H      -8.509363      5.047671      6.091192
  H       0.683329      0.778420      4.297894
  H      -0.815115      1.145284      3.402413
  H      -0.536126     -0.489265      6.011646
  H      -2.214371     -1.904445      5.224132
  H      -3.891878      1.589018      1.535607
  H      -5.914220     -2.376556      0.394104
  H      -5.747317     -4.734429      1.211423
  H      -4.163505     -5.307792      3.047063
  H      -2.780853     -3.556827      4.098502
  H      -2.883184     -0.694786      7.834710
  H      -3.701463      0.045336      6.473855
  H      -4.128093      1.116974      9.329768
  H      -6.423261      1.119588      8.867369
  H      -5.737549     -1.856572      4.423268
  H     -10.085522     -0.424162      4.218705
  H     -11.496324      1.136353      5.576502
  H     -10.532618      2.249350      7.586030
  H      -8.209238      1.828544      8.257111
  N      -2.527721      3.609984      4.418005
  N      -2.980915      3.782165      3.288887
  H      -2.844067      4.777337      2.993290
92
Coordinates from ORCA-job orca E -6254.782477306252
  N      -2.764449      4.332913      7.323730
  Mo     -2.230309      2.852856      6.141836
  N      -2.299615      1.287255      7.397115
  C      -1.198458      1.081159      8.325182
  C      -0.664397      2.426459      8.795798
  N      -0.409509      3.313957      7.630727
  C      -0.521065      4.748680      7.976646
  C      -1.977454      5.074578      8.264212
  C       0.875992      3.023905      6.957017
  C       0.619445      3.064322      5.442170
  N      -0.511039      2.223578      5.209541
  H      -2.143390      6.165705      8.156681
  H      -2.247284      4.826436      9.314249
  H      -0.181282      5.313621      7.097507
  H       0.135602      4.999947      8.828718
  H       1.513772      2.727839      4.887956
  H       0.415731      4.112882      5.139899
  H       1.191150      2.006697      7.225895
  H       1.651183      3.731249      7.297659
  H      -1.522712      0.507894      9.212768
  H      -0.383585      0.491274      7.852763
  H      -1.428569      2.908892      9.418758
  H       0.255895      2.315947      9.396986
  C      -4.192470      4.485180      7.361056
  C      -4.812571      3.673749      6.251433
  C      -6.051978      3.960013      5.793025
  C      -6.792143      3.245719      4.768599
  N      -6.175053      2.264281      4.098382
  C      -6.864382      1.659101      3.106572
  N      -8.089073      1.933093      2.680782
  C      -8.758103      2.901994      3.370515
  C     -10.087453      3.216413      2.992275
  C     -10.805062      4.165940      3.689901
  C     -10.222664      4.833545      4.791390
  C      -8.924665      4.553818      5.172397
  C      -8.155632      3.593993      4.468576
  C      -0.379296      1.042141      4.371795
  C      -0.947931     -0.190115      5.014518
  C      -1.936330     -1.009381      4.583101
  C      -2.817047     -0.832193      3.434730
  N      -2.958730      0.396076      2.924458
  C      -3.814130      0.562932      1.895316
  N      -4.575664     -0.352561      1.317000
  C      -4.462616     -1.620247      1.816133
  C      -5.265950     -2.646360      1.260190
  C      -5.168157     -3.939492      1.731537
  C      -4.258272     -4.258385      2.765394
  C      -3.468890     -3.275592      3.330726
  C      -3.562587     -1.933441      2.885664
  C      -3.330657      0.257350      7.423063
  C      -4.431366      0.625562      8.369656
  C      -5.766013      0.600592      8.145796
  C      -6.436919      0.069518      6.964495
  N      -5.766091     -0.774426      6.170769
  C      -6.398475     -1.250275      5.073354
  N      -7.649078     -1.042698      4.706360
  C      -8.371539     -0.197432      5.502881
  C      -9.713241      0.087341      5.151732
  C     -10.457048      0.970258      5.906583
  C      -9.888295      1.600789      7.035951
  C      -8.583686      1.335956      7.404269
  C      -7.797114      0.424658      6.657971
  H      -4.494907      5.547246      7.241139
  H      -4.603332      4.152990      8.344744
  H      -4.374181      2.708217      5.874156
  H      -6.537330      4.831514      6.239850
  H      -6.343073      0.853882      2.583503
  H     -10.515871      2.674484      2.147761
  H     -11.830427      4.400408      3.397499
  H     -10.803763      5.573327      5.344771
  H      -8.502787      5.070971      6.034361
  H       0.703290      0.853870      4.225373
  H      -0.828361      1.205482      3.379905
  H      -0.449486     -0.476757      5.946077
  H      -2.132398     -1.895281      5.190394
  H      -3.891356      1.589625      1.523416
  H      -5.955631     -2.375669      0.459462
  H      -5.793592     -4.724993      1.303484
  H      -4.181468     -5.288172      3.118411
  H      -2.766067     -3.537843      4.121892
  H      -2.892914     -0.717047      7.722194
  H      -3.736804      0.086959      6.419045
  H      -4.094647      1.052521      9.321546
  H      -6.408554      1.029960      8.916407
  H      -5.783261     -1.885451      4.426277
  H     -10.116132     -0.391059      4.258251
  H     -11.484637      1.201327      5.621127
  H     -10.482058      2.311237      7.613330
  H      -8.157673      1.847125      8.267610
  N      -2.527170      3.625036      4.414817
  N      -2.990618      3.772228      3.285627
  H      -2.861864      4.765683      2.975409
92
Coordinates from ORCA-job orca E -6254.783633316375
  N      -2.779563      4.330164      7.331676
  Mo     -2.232441      2.866812      6.132520
  N      -2.303987      1.278595      7.349620
  C      -1.205365      1.052345      8.275973
  C      -0.678240      2.387615      8.781520
  N      -0.421366      3.305803      7.639775
  C      -0.544071      4.730707      8.020946
  C      -2.003841      5.038998      8.306924
  C       0.870504      3.038272      6.968039
  C       0.622867      3.101794      5.452690
  N      -0.500466      2.257855      5.198239
  H      -2.173849      6.132676      8.240540
  H      -2.281398      4.749717      9.344527
  H      -0.204086      5.319885      7.157946
  H       0.105658      4.965830      8.882846
  H       1.523335      2.781301      4.898866
  H       0.415487      4.154594      5.167060
  H       1.193223      2.020265      7.224435
  H       1.637582      3.747801      7.322071
  H      -1.530092      0.456665      9.148507
  H      -0.387847      0.476974      7.791573
  H      -1.447031      2.850918      9.413242
  H       0.239316      2.265622      9.384454
  C      -4.208302      4.473521      7.371391
  C      -4.819444      3.672533      6.250492
  C      -6.056210      3.962931      5.787536
  C      -6.804206      3.257273      4.762824
  N      -6.202454      2.265166      4.094815
  C      -6.902729      1.666568      3.106256
  N      -8.126133      1.953532      2.684513
  C      -8.780219      2.933701      3.372950
  C     -10.107889      3.261151      3.000219
  C     -10.810584      4.222938      3.695934
  C     -10.214348      4.890896      4.789412
  C      -8.917745      4.598486      5.165389
  C      -8.163871      3.624046      4.464290
  C      -0.360829      1.100437      4.329406
  C      -0.877746     -0.158222      4.965208
  C      -1.861635     -0.994024      4.557572
  C      -2.779497     -0.832134      3.436814
  N      -2.942900      0.388408      2.915617
  C      -3.826783      0.535148      1.907434
  N      -4.594635     -0.393726      1.358868
  C      -4.463137     -1.652921      1.874514
  C      -5.277207     -2.690546      1.356441
  C      -5.164691     -3.974809      1.847851
  C      -4.228524     -4.273167      2.864281
  C      -3.427590     -3.279023      3.391979
  C      -3.535368     -1.944853      2.925890
  C      -3.339328      0.254178      7.349383
  C      -4.424802      0.585702      8.326608
  C      -5.761850      0.547328      8.123254
  C      -6.440495      0.030246      6.938324
  N      -5.784365     -0.827035      6.146893
  C      -6.428794     -1.296322      5.052745
  N      -7.678412     -1.073218      4.690895
  C      -8.383248     -0.210357      5.484209
  C      -9.721546      0.095886      5.137791
  C     -10.442800      1.002153      5.886648
  C      -9.855359      1.635705      7.004762
  C      -8.554943      1.348226      7.370074
  C      -7.792480      0.410814      6.630886
  H      -4.519274      5.534830      7.268384
  H      -4.617593      4.124177      8.349941
  H      -4.377423      2.711083      5.866653
  H      -6.540702      4.832738      6.238419
  H      -6.391562      0.855707      2.582345
  H     -10.546877      2.719154      2.161214
  H     -11.834919      4.467159      3.408001
  H     -10.783629      5.641451      5.340559
  H      -8.485368      5.116776      6.021155
  H       0.721211      0.945145      4.147235
  H      -0.844164      1.272210      3.354922
  H      -0.344755     -0.446006      5.877717
  H      -2.019709     -1.887636      5.163952
  H      -3.924704      1.556323      1.525455
  H      -5.987952     -2.434837      0.569376
  H      -5.799103     -4.768811      1.449867
  H      -4.140695     -5.296021      3.234353
  H      -2.705674     -3.526784      4.170261
  H      -2.903184     -0.736101      7.593643
  H      -3.762522      0.131448      6.344281
  H      -4.074987      0.994601      9.281523
  H      -6.400895      0.950583      8.910647
  H      -5.827507     -1.942805      4.404397
  H     -10.139299     -0.383018      4.251508
  H     -11.467112      1.250110      5.603914
  H     -10.431221      2.366358      7.574811
  H      -8.110601      1.861418      8.222745
  N      -2.526298      3.651439      4.405543
  N      -2.988291      3.778585      3.273560
  H      -2.874221      4.770178      2.949264
92
Coordinates from ORCA-job orca E -6254.784709387623
  N      -2.789599      4.327342      7.338336
  Mo     -2.226670      2.879208      6.124253
  N      -2.306390      1.271188      7.307462
  C      -1.212708      1.024497      8.233830
  C      -0.690079      2.348833      8.771100
  N      -0.429164      3.294611      7.652246
  C      -0.562407      4.709169      8.067266
  C      -2.026164      5.001567      8.347978
  C       0.870075      3.046206      6.985982
  C       0.635501      3.133392      5.470418
  N      -0.481727      2.290104      5.190497
  H      -2.199465      6.096362      8.321880
  H      -2.313559      4.672514      9.371118
  H      -0.219357      5.321619      7.221826
  H       0.078945      4.926840      8.939852
  H       1.542378      2.826481      4.919302
  H       0.427843      4.191001      5.201686
  H       1.196736      2.026742      7.230902
  H       1.629328      3.756095      7.355639
  H      -1.540950      0.409785      9.091825
  H      -0.393640      0.460085      7.740518
  H      -1.462506      2.795624      9.410218
  H       0.224610      2.215199      9.375740
  C      -4.219446      4.460697      7.377450
  C      -4.819033      3.668365      6.245294
  C      -6.050625      3.959376      5.770204
  C      -6.793584      3.254812      4.741279
  N      -6.191653      2.257317      4.081565
  C      -6.888504      1.655657      3.092217
  N      -8.110590      1.940527      2.666513
  C      -8.765396      2.925666      3.347383
  C     -10.093140      3.248511      2.971169
  C     -10.797295      4.215191      3.658193
  C     -10.202167      4.893485      4.745707
  C      -8.905757      4.605364      5.125353
  C      -8.150986      3.624366      4.434346
  C      -0.338799      1.160751      4.286525
  C      -0.810881     -0.124534      4.904988
  C      -1.794315     -0.970033      4.516073
  C      -2.747122     -0.815003      3.423914
  N      -2.916206      0.398744      2.888884
  C      -3.826232      0.536613      1.903330
  N      -4.613952     -0.394671      1.388700
  C      -4.481446     -1.645981      1.923488
  C      -5.321230     -2.682694      1.446104
  C      -5.212671     -3.958467      1.959250
  C      -4.254179     -4.249088      2.956830
  C      -3.427067     -3.255874      3.444067
  C      -3.529368     -1.929131      2.955239
  C      -3.349686      0.256633      7.285480
  C      -4.417409      0.559775      8.292235
  C      -5.756784      0.510662      8.113496
  C      -6.447942      0.007132      6.929222
  N      -5.804146     -0.852638      6.131294
  C      -6.463854     -1.316504      5.043589
  N      -7.716559     -1.086467      4.696583
  C      -8.406215     -0.216333      5.495451
  C      -9.745926      0.101283      5.164382
  C     -10.448226      1.018543      5.917811
  C      -9.840737      1.653023      7.024740
  C      -8.539348      1.353618      7.376014
  C      -7.797247      0.402690      6.633026
  H      -4.539162      5.520674      7.289145
  H      -4.628831      4.095108      8.350184
  H      -4.371754      2.710867      5.858865
  H      -6.540948      4.826394      6.220281
  H      -6.375784      0.841403      2.574749
  H     -10.530727      2.699015      2.136385
  H     -11.821797      4.455624      3.367854
  H     -10.772251      5.648882      5.289237
  H      -8.474468      5.132256      5.976329
  H       0.740632      1.036251      4.069509
  H      -0.854563      1.347036      3.331995
  H      -0.247346     -0.419656      5.797139
  H      -1.920433     -1.871468      5.117843
  H      -3.926973      1.551626      1.505989
  H      -6.049369     -2.431958      0.673568
  H      -5.867683     -4.751250      1.593742
  H      -4.169881     -5.265327      3.345279
  H      -2.689359     -3.500732      4.208120
  H      -2.919616     -0.747184      7.479120
  H      -3.789531      0.180798      6.282530
  H      -4.051599      0.952235      9.247749
  H      -6.388720      0.887731      8.919606
  H      -5.875381     -1.967221      4.388146
  H     -10.180141     -0.376632      4.285560
  H     -11.473536      1.275004      5.646616
  H     -10.401962      2.393891      7.596106
  H      -8.075786      1.866960      8.218332
  N      -2.513077      3.677174      4.401287
  N      -2.972998      3.792163      3.266860
  H      -2.870057      4.781766      2.934611
92
Coordinates from ORCA-job orca E -6254.785715290903
  N      -2.798783      4.323385      7.350308
  Mo     -2.225823      2.893675      6.117925
  N      -2.310123      1.263132      7.265586
  C      -1.219394      0.993769      8.188410
  C      -0.698347      2.305182      8.757336
  N      -0.437581      3.278986      7.662429
  C      -0.578422      4.681884      8.113579
  C      -2.044909      4.959823      8.392248
  C       0.866757      3.049724      6.997504
  C       0.640830      3.167588      5.483566
  N      -0.471954      2.328010      5.179030
  H      -2.221505      6.054168      8.408015
  H      -2.340821      4.589639      9.398793
  H      -0.233472      5.318244      7.286636
  H       0.057111      4.879272      8.995105
  H       1.551736      2.874186      4.931595
  H       0.433385      4.230917      5.236462
  H       1.195425      2.026908      7.224555
  H       1.620251      3.756347      7.384800
  H      -1.549460      0.359044      9.031126
  H      -0.400154      0.440381      7.683722
  H      -1.471094      2.734504      9.408009
  H       0.216269      2.158511      9.358984
  C      -4.229643      4.447567      7.391723
  C      -4.821977      3.666839      6.248479
  C      -6.050041      3.961288      5.767125
  C      -6.793360      3.260175      4.736785
  N      -6.197915      2.252840      4.086213
  C      -6.897505      1.647885      3.100371
  N      -8.117401      1.936950      2.672525
  C      -8.765179      2.933287      3.343784
  C     -10.091236      3.259678      2.964148
  C     -10.789799      4.237861      3.640140
  C     -10.190169      4.925173      4.719629
  C      -8.895576      4.633376      5.102458
  C      -8.147015      3.639550      4.423469
  C      -0.332485      1.232076      4.235644
  C      -0.749185     -0.080241      4.837843
  C      -1.726075     -0.944109      4.472628
  C      -2.716321     -0.806303      3.411810
  N      -2.899824      0.397188      2.858692
  C      -3.836179      0.517494      1.896361
  N      -4.634540     -0.423374      1.417648
  C      -4.489288     -1.664466      1.973365
  C      -5.342105     -2.708268      1.536089
  C      -5.225848     -3.973311      2.073068
  C      -4.245907     -4.245530      3.054946
  C      -3.404845     -3.245174      3.502038
  C      -3.513540     -1.928605      2.987771
  C      -3.361042      0.257003      7.224748
  C      -4.414174      0.536600      8.255168
  C      -5.754981      0.480899      8.095733
  C      -6.455980     -0.015601      6.914340
  N      -5.822839     -0.883861      6.118197
  C      -6.493167     -1.348989      5.037683
  N      -7.745640     -1.108961      4.695899
  C      -8.421811     -0.224204      5.490421
  C      -9.758516      0.109212      5.161945
  C     -10.443942      1.044155      5.909100
  C      -9.822663      1.681554      7.006878
  C      -8.524867      1.365985      7.356684
  C      -7.800631      0.395946      6.620493
  H      -4.556994      5.506394      7.320005
  H      -4.636506      4.064437      8.358830
  H      -4.374208      2.711597      5.857082
  H      -6.541213      4.827340      6.218380
  H      -6.388842      0.826376      2.590088
  H     -10.531846      2.703510      2.135408
  H     -11.812967      4.480819      3.347315
  H     -10.755306      5.690623      5.254090
  H      -8.460953      5.168226      5.946761
  H       0.741321      1.142719      3.977209
  H      -0.887150      1.431505      3.306391
  H      -0.150517     -0.374756      5.707174
  H      -1.810316     -1.852910      5.070462
  H      -3.950762      1.525040      1.483884
  H      -6.087378     -2.470382      0.775989
  H      -5.891751     -4.771150      1.739800
  H      -4.156204     -5.253167      3.463935
  H      -2.651919     -3.478509      4.254547
  H      -2.936323     -0.756032      7.374187
  H      -3.813751      0.222856      6.224894
  H      -4.035363      0.919267      9.209288
  H      -6.380641      0.842421      8.914046
  H      -5.916234     -2.011203      4.383870
  H     -10.203739     -0.370005      4.289353
  H     -11.466425      1.313072      5.639252
  H     -10.370472      2.437682      7.571213
  H      -8.047687      1.881632      8.190086
  N      -2.513103      3.700658      4.402618
  N      -2.979575      3.803059      3.269381
  H      -2.887684      4.789293      2.926699
92
Coordinates from ORCA-job orca E -6254.786726070931
  N      -2.806434      4.317846      7.370486
  Mo     -2.227334      2.911318      6.113298
  N      -2.316220      1.254934      7.218810
  C      -1.226109      0.957235      8.133055
  C      -0.702532      2.251925      8.736839
  N      -0.445424      3.256787      7.669250
  C      -0.590145      4.645577      8.162095
  C      -2.058190      4.911862      8.442426
  C       0.862260      3.048021      7.002009
  C       0.641176      3.204202      5.491830
  N      -0.469450      2.371789      5.162619
  H      -2.236302      6.004261      8.502239
  H      -2.360966      4.499325      9.430105
  H      -0.243481      5.308000      7.356455
  H       0.041917      4.816955      9.051415
  H       1.553958      2.925083      4.935520
  H       0.434049      4.273969      5.271885
  H       1.191759      2.020476      7.204309
  H       1.611758      3.747543      7.409302
  H      -1.556851      0.299912      8.957968
  H      -0.409060      0.415958      7.612022
  H      -1.472325      2.661047      9.403901
  H       0.214507      2.089082      9.330512
  C      -4.238234      4.433643      7.418921
  C      -4.826312      3.669485      6.263338
  C      -6.050460      3.969392      5.776119
  C      -6.788919      3.272524      4.739832
  N      -6.194503      2.258023      4.099265
  C      -6.890682      1.649727      3.112879
  N      -8.106390      1.941743      2.676720
  C      -8.752157      2.947299      3.335860
  C     -10.074495      3.276552      2.945457
  C     -10.772224      4.264442      3.607959
  C     -10.174877      4.959283      4.684106
  C      -8.884178      4.664225      5.077355
  C      -8.137282      3.659570      4.413361
  C      -0.339008      1.314745      4.176378
  C      -0.693818     -0.023843      4.761228
  C      -1.660536     -0.910961      4.423209
  C      -2.686822     -0.799324      3.394215
  N      -2.885035      0.388477      2.812327
  C      -3.847025      0.484790      1.873893
  N      -4.655639     -0.468222      1.439763
  C      -4.496940     -1.693942      2.025661
  C      -5.360110     -2.747527      1.634932
  C      -5.234758     -3.997552      2.203949
  C      -4.235207     -4.243684      3.172736
  C      -3.382825     -3.233282      3.573660
  C      -3.498295     -1.931546      3.024574
  C      -3.376527      0.258378      7.161749
  C      -4.413928      0.518825      8.214485
  C      -5.756068      0.459578      8.074549
  C      -6.467093     -0.030996      6.897228
  N      -5.841327     -0.903202      6.100234
  C      -6.521313     -1.372488      5.027961
  N      -7.774996     -1.128300      4.693371
  C      -8.441168     -0.233718      5.485378
  C      -9.776536      0.108792      5.160699
  C     -10.450227      1.055129      5.904294
  C      -9.818430      1.695063      6.994756
  C      -8.522280      1.369953      7.341732
  C      -7.810206      0.388490      6.608950
  H      -4.572230      5.491488      7.368081
  H      -4.639715      4.029581      8.379745
  H      -4.377446      2.718607      5.865202
  H      -6.543684      4.832929      6.230015
  H      -6.382747      0.821975      2.611806
  H     -10.512698      2.714956      2.119158
  H     -11.792350      4.509750      3.306828
  H     -10.738533      5.733501      5.207254
  H      -8.451175      5.206210      5.917970
  H       0.724984      1.264632      3.870475
  H      -0.938700      1.525848      3.278845
  H      -0.058009     -0.311207      5.606250
  H      -1.699080     -1.823764      5.019634
  H      -3.973801      1.480823      1.437410
  H      -6.121175     -2.528151      0.885103
  H      -5.909129     -4.802720      1.907574
  H      -4.139099     -5.239192      3.608956
  H      -2.615622     -3.450058      4.316559
  H      -2.958844     -0.762023      7.270374
  H      -3.842028      0.264161      6.166848
  H      -4.021227      0.892606      9.166252
  H      -6.374418      0.808796      8.904013
  H      -5.954123     -2.044166      4.375688
  H     -10.230218     -0.372150      4.293424
  H     -11.471407      1.331432      5.636998
  H     -10.357005      2.460824      7.554962
  H      -8.035005      1.887443      8.168350
  N      -2.515834      3.739252      4.409147
  N      -2.985837      3.842583      3.276928
  H      -2.905368      4.830666      2.938711
92
Coordinates from ORCA-job orca E -6254.787748117821
  N      -2.814323      4.311336      7.399193
  Mo     -2.235615      2.928183      6.115467
  N      -2.326792      1.247419      7.180628
  C      -1.232948      0.921034      8.080417
  C      -0.702935      2.198168      8.715557
  N      -0.454168      3.231694      7.673453
  C      -0.598400      4.606323      8.206300
  C      -2.066135      4.863985      8.494451
  C       0.854030      3.042291      6.998742
  C       0.630814      3.238528      5.494487
  N      -0.480152      2.414993      5.145570
  H      -2.243995      5.953209      8.595479
  H      -2.371588      4.413208      9.464146
  H      -0.252344      5.292132      7.420065
  H       0.034792      4.751373      9.099389
  H       1.542254      2.973448      4.929129
  H       0.422921      4.314195      5.304270
  H       1.184027      2.009900      7.172716
  H       1.601821      3.732331      7.424768
  H      -1.561184      0.241653      8.888121
  H      -0.420845      0.392187      7.538976
  H      -1.466254      2.587463      9.401835
  H       0.219511      2.019971      9.296245
  C      -4.246985      4.419691      7.458421
  C      -4.835040      3.673145      6.292186
  C      -6.054887      3.980082      5.799345
  C      -6.782121      3.285031      4.754031
  N      -6.182014      2.265026      4.127319
  C      -6.867057      1.650695      3.137018
  N      -8.076805      1.941939      2.685160
  C      -8.726935      2.955588      3.327132
  C     -10.043139      3.285603      2.916703
  C     -10.745546      4.282759      3.560221
  C     -10.158692      4.986547      4.636683
  C      -8.874390      4.690222      5.049380
  C      -8.123614      3.675710      4.406004
  C      -0.366393      1.400877      4.114921
  C      -0.654394      0.036616      4.678201
  C      -1.605616     -0.877554      4.365074
  C      -2.661576     -0.797051      3.364251
  N      -2.873323      0.371381      2.747887
  C      -3.854081      0.439751      1.827696
  N      -4.666293     -0.527443      1.435004
  C      -4.493724     -1.734873      2.054121
  C      -5.358619     -2.801275      1.704603
  C      -5.224502     -4.033513      2.309499
  C      -4.214675     -4.247385      3.275052
  C      -3.359253     -3.223963      3.634963
  C      -3.480615     -1.940389      3.046311
  C      -3.396862      0.259869      7.114083
  C      -4.416452      0.506928      8.188417
  C      -5.760407      0.448727      8.069444
  C      -6.483017     -0.037409      6.898148
  N      -5.864636     -0.914422      6.100998
  C      -6.551774     -1.386887      5.035277
  N      -7.804776     -1.135180      4.703711
  C      -8.461588     -0.230717      5.492198
  C      -9.793326      0.124048      5.166062
  C     -10.456936      1.081285      5.904941
  C      -9.818296      1.719557      6.992552
  C      -8.525807      1.382091      7.341588
  C      -7.823941      0.390616      6.612978
  H      -4.586266      5.476553      7.428598
  H      -4.640471      3.995062      8.413572
  H      -4.387582      2.725693      5.887449
  H      -6.550600      4.841298      6.254790
  H      -6.355336      0.817240      2.649208
  H     -10.472605      2.717661      2.090200
  H     -11.760665      4.528992      3.243527
  H     -10.725186      5.769042      5.144124
  H      -8.449127      5.240418      5.888676
  H       0.682399      1.393269      3.756136
  H      -1.016226      1.622120      3.256031
  H       0.018992     -0.239250      5.497556
  H      -1.596415     -1.792880      4.959020
  H      -3.992201      1.421982      1.363820
  H      -6.129083     -2.604930      0.958098
  H      -5.900755     -4.848345      2.045753
  H      -4.112731     -5.228283      3.741922
  H      -2.585034     -3.419288      4.376650
  H      -2.986333     -0.765714      7.187810
  H      -3.876273      0.299756      6.126395
  H      -4.008053      0.874346      9.135906
  H      -6.368887      0.792559      8.908648
  H      -5.992671     -2.067981      4.386030
  H     -10.252171     -0.356134      4.301074
  H     -11.474943      1.367711      5.636175
  H     -10.348694      2.494137      7.548449
  H      -8.032321      1.898594      8.165382
  N      -2.531111      3.775533      4.424327
  N      -3.008074      3.883499      3.294472
  H      -2.933755      4.873867      2.963213
92
Coordinates from ORCA-job orca E -6254.788719704845
  N      -2.820535      4.306546      7.435378
  Mo     -2.248669      2.946817      6.122985
  N      -2.341809      1.243153      7.146926
  C      -1.240264      0.887280      8.026909
  C      -0.700343      2.145356      8.691489
  N      -0.462515      3.205973      7.673645
  C      -0.601465      4.566332      8.245218
  C      -2.066831      4.818277      8.547825
  C       0.843658      3.034816      6.986968
  C       0.612519      3.270134      5.490203
  N      -0.501884      2.456695      5.127674
  H      -2.241594      5.903541      8.687873
  H      -2.370648      4.333235      9.501107
  H      -0.258297      5.272752      7.476167
  H       0.037307      4.684816      9.138165
  H       1.519674      3.017790      4.912237
  H       0.403689      4.350696      5.329495
  H       1.174161      1.998087      7.131003
  H       1.592160      3.713522      7.429378
  H      -1.563168      0.185320      8.816932
  H      -0.435758      0.373101      7.460527
  H      -1.454671      2.515602      9.398084
  H       0.229290      1.952000      9.255463
  C      -4.253864      4.408569      7.509205
  C      -4.845201      3.680936      6.333324
  C      -6.060168      3.996650      5.834474
  C      -6.770139      3.301915      4.776526
  N      -6.158007      2.280234      4.164124
  C      -6.825066      1.660601      3.165478
  N      -8.027660      1.948043      2.692301
  C      -8.688617      2.965621      3.316534
  C      -9.997216      3.294268      2.881297
  C     -10.709189      4.296861      3.505923
  C     -10.139729      5.007707      4.587380
  C      -8.863357      4.712234      5.024526
  C      -8.103712      3.691861      4.401729
  C      -0.410265      1.485799      4.055597
  C      -0.628177      0.098477      4.595851
  C      -1.560187     -0.843846      4.305567
  C      -2.639078     -0.796741      3.328904
  N      -2.860738      0.347703      2.671112
  C      -3.856358      0.384176      1.765845
  N      -4.671405     -0.597208      1.417012
  C      -4.487495     -1.781726      2.075352
  C      -5.351223     -2.862190      1.768974
  C      -5.209953     -4.072277      2.415951
  C      -4.194801     -4.248213      3.383233
  C      -3.339174     -3.210632      3.700398
  C      -3.464428     -1.949973      3.065200
  C      -3.420385      0.263379      7.072228
  C      -4.423018      0.495252      8.165923
  C      -5.768833      0.436631      8.066856
  C      -6.501891     -0.044979      6.900363
  N      -5.890351     -0.925907      6.101692
  C      -6.582706     -1.397975      5.039320
  N      -7.834330     -1.137700      4.709192
  C      -8.482850     -0.226642      5.496513
  C      -9.810353      0.140862      5.167835
  C     -10.465863      1.105555      5.904480
  C      -9.822943      1.737728      6.993209
  C      -8.534425      1.387667      7.345029
  C      -7.840579      0.390240      6.617705
  H      -4.597006      5.464469      7.501230
  H      -4.637110      3.963318      8.458912
  H      -4.400282      2.736253      5.922428
  H      -6.559650      4.854761      6.291098
  H      -6.304373      0.825648      2.690082
  H     -10.412897      2.721674      2.050983
  H     -11.718198      4.542463      3.169885
  H     -10.713229      5.795228      5.078933
  H      -8.450767      5.268521      5.866156
  H       0.616612      1.523770      3.639495
  H      -1.114396      1.711486      3.241772
  H       0.081266     -0.162013      5.389697
  H      -1.503965     -1.759737      4.896223
  H      -4.003824      1.349424      1.270064
  H      -6.127642     -2.693490      1.021907
  H      -5.885519     -4.897742      2.185625
  H      -4.088358     -5.210933      3.885616
  H      -2.561402     -3.379329      4.445080
  H      -3.015709     -0.765711      7.113791
  H      -3.913368      0.333839      6.092609
  H      -4.000273      0.856384      9.109518
  H      -6.367347      0.775684      8.915199
  H      -6.029946     -2.085898      4.391786
  H     -10.272155     -0.335745      4.302428
  H     -11.480244      1.402562      5.633491
  H     -10.346644      2.517881      7.547715
  H      -8.037689      1.899878      8.169732
  N      -2.555304      3.816923      4.445937
  N      -3.039246      3.934040      3.319016
  H      -2.969400      4.928872      2.999784
92
Coordinates from ORCA-job orca E -6254.789620401468
  N      -2.825008      4.309236      7.468524
  Mo     -2.262805      2.959975      6.139838
  N      -2.357072      1.243585      7.138364
  C      -1.247860      0.867343      8.001087
  C      -0.698290      2.112510      8.682035
  N      -0.469794      3.188925      7.677730
  C      -0.601625      4.540621      8.273034
  C      -2.063986      4.790923      8.589951
  C       0.833584      3.026668      6.980844
  C       0.594415      3.285062      5.489684
  N      -0.526107      2.481557      5.121512
  H      -2.233552      5.873106      8.757296
  H      -2.364286      4.283591      9.532618
  H      -0.261885      5.258296      7.513055
  H       0.043782      4.642134      9.163298
  H       1.496244      3.038385      4.901036
  H       0.387573      4.368829      5.347356
  H       1.163343      1.987316      7.106229
  H       1.584659      3.696741      7.431733
  H      -1.565343      0.151245      8.780249
  H      -0.451263      0.363388      7.415311
  H      -1.444014      2.472530      9.402834
  H       0.237655      1.909540      9.231703
  C      -4.258741      4.405908      7.555611
  C      -4.852879      3.686406      6.376575
  C      -6.062410      4.007230      5.868000
  C      -6.752824      3.304966      4.801059
  N      -6.125966      2.280564      4.208559
  C      -6.770343      1.652695      3.201211
  N      -7.964951      1.932031      2.702428
  C      -8.640967      2.952826      3.305124
  C      -9.941215      3.276161      2.842080
  C     -10.665374      4.284032      3.444062
  C     -10.117301      5.005934      4.529309
  C      -8.849556      4.715595      4.994047
  C      -8.078158      3.689336      4.395615
  C      -0.458529      1.551784      4.012722
  C      -0.620732      0.142998      4.518570
  C      -1.535738     -0.818546      4.234496
  C      -2.627690     -0.791190      3.273389
  N      -2.851434      0.333666      2.581825
  C      -3.855620      0.345784      1.685265
  N      -4.671166     -0.645538      1.365963
  C      -4.482736     -1.811043      2.055468
  C      -5.342989     -2.902218      1.778193
  C      -5.201488     -4.092663      2.460808
  C      -4.191259     -4.236674      3.438162
  C      -3.337868     -3.188655      3.726396
  C      -3.459481     -1.948877      3.050243
  C      -3.443755      0.272697      7.063058
  C      -4.431298      0.496898      8.171424
  C      -5.778285      0.436199      8.088634
  C      -6.518573     -0.047353      6.927036
  N      -5.913630     -0.937203      6.132518
  C      -6.610014     -1.411690      5.073588
  N      -7.859254     -1.142778      4.741171
  C      -8.499556     -0.221170      5.522410
  C      -9.821898      0.159277      5.187901
  C     -10.468776      1.135365      5.917232
  C      -9.822395      1.765330      7.005211
  C      -8.538855      1.402742      7.362806
  C      -7.853523      0.395275      6.641849
  H      -4.605682      5.460495      7.559940
  H      -4.632435      3.948756      8.503294
  H      -4.412129      2.738711      5.968436
  H      -6.567155      4.865280      6.318118
  H      -6.236211      0.817994      2.740436
  H     -10.340513      2.696133      2.008882
  H     -11.667883      4.525840      3.086430
  H     -10.700528      5.798075      5.001725
  H      -8.452363      5.280232      5.837486
  H       0.543998      1.630817      3.546298
  H      -1.209032      1.784456      3.242920
  H       0.114523     -0.112097      5.290493
  H      -1.442478     -1.739878      4.811721
  H      -4.010060      1.297670      1.166438
  H      -6.118306     -2.756646      1.025092
  H      -5.874600     -4.926037      2.252736
  H      -4.086551     -5.182751      3.971616
  H      -2.565312     -3.333543      4.481539
  H      -3.045773     -0.759420      7.083289
  H      -3.948800      0.363313      6.090650
  H      -3.996662      0.857582      9.109872
  H      -6.368742      0.774686      8.942754
  H      -6.062849     -2.108497      4.430899
  H     -10.286083     -0.316987      4.323565
  H     -11.478690      1.442880      5.641317
  H     -10.339067      2.553747      7.554652
  H      -8.039561      1.913277      8.187057
  N      -2.582043      3.837089      4.468366
  N      -3.074334      3.951701      3.344095
  H      -3.003616      4.946793      3.024540
92
Coordinates from ORCA-job orca E -6254.790479831339
  N      -2.832510      4.307097      7.492854
  Mo     -2.274516      2.969501      6.149059
  N      -2.367103      1.238980      7.117161
  C      -1.251449      0.845014      7.964634
  C      -0.699478      2.077517      8.666465
  N      -0.477983      3.172475      7.678919
  C      -0.608092      4.514478      8.298108
  C      -2.069007      4.759501      8.624724
  C       0.824613      3.022550      6.975441
  C       0.581870      3.299746      5.488797
  N      -0.541678      2.502025      5.114992
  H      -2.235375      5.837674      8.819209
  H      -2.367266      4.230026      9.556019
  H      -0.271517      5.244145      7.548327
  H       0.040566      4.601169      9.187629
  H       1.480933      3.059256      4.893518
  H       0.376332      4.385769      5.359700
  H       1.156254      1.982072      7.086146
  H       1.576179      3.686516      7.434303
  H      -1.563231      0.112340      8.730432
  H      -0.458917      0.356188      7.361675
  H      -1.441164      2.425154      9.397262
  H       0.240352      1.866056      9.205822
  C      -4.266724      4.395902      7.587316
  C      -4.857386      3.684083      6.401886
  C      -6.061982      4.009845      5.883870
  C      -6.741586      3.307732      4.808869
  N      -6.109447      2.283199      4.222637
  C      -6.742162      1.659369      3.206144
  N      -7.932591      1.937689      2.695226
  C      -8.615489      2.956722      3.293206
  C      -9.911819      3.280458      2.819990
  C     -10.640149      4.288405      3.416570
  C     -10.101234      5.010845      4.505843
  C      -8.837551      4.720405      4.981389
  C      -8.062036      3.692848      4.389136
  C      -0.491305      1.608324      3.977650
  C      -0.591645      0.184639      4.456402
  C      -1.489998     -0.793603      4.182403
  C      -2.600326     -0.778486      3.244093
  N      -2.825770      0.327159      2.522183
  C      -3.848951      0.318996      1.645988
  N      -4.675713     -0.676742      1.368672
  C      -4.483183     -1.821995      2.090079
  C      -5.352325     -2.917438      1.859796
  C      -5.207761     -4.085802      2.578850
  C      -4.186573     -4.202842      3.548570
  C      -3.324003     -3.150738      3.790534
  C      -3.446561     -1.934210      3.073425
  C      -3.457452      0.274139      7.029519
  C      -4.437086      0.472905      8.149237
  C      -5.784252      0.402252      8.075678
  C      -6.529100     -0.071973      6.911264
  N      -5.933412     -0.964054      6.111887
  C      -6.637843     -1.427229      5.051914
  N      -7.885085     -1.144158      4.722603
  C      -8.513565     -0.218753      5.508455
  C      -9.831382      0.180259      5.176897
  C     -10.464897      1.161209      5.911207
  C      -9.810225      1.777231      7.002254
  C      -8.531285      1.396384      7.357095
  C      -7.859393      0.384140      6.629880
  H      -4.619773      5.448237      7.604141
  H      -4.634228      3.925688      8.530942
  H      -4.419715      2.731977      5.997022
  H      -6.571102      4.866193      6.331489
  H      -6.201163      0.828364      2.747228
  H     -10.304745      2.701135      1.983201
  H     -11.639772      4.530434      3.050819
  H     -10.688505      5.803357      4.972786
  H      -8.446283      5.284441      5.827909
  H       0.482748      1.732612      3.463803
  H      -1.285569      1.835178      3.249761
  H       0.169100     -0.061951      5.206350
  H      -1.362211     -1.719690      4.744625
  H      -4.010670      1.256752      1.104377
  H      -6.137328     -2.792368      1.112921
  H      -5.887326     -4.922112      2.406255
  H      -4.080797     -5.130680      4.113006
  H      -2.544470     -3.272790      4.542332
  H      -3.062612     -0.759609      7.020206
  H      -3.970573      0.389437      6.063110
  H      -3.997378      0.824876      9.088716
  H      -6.370642      0.726120      8.938041
  H      -6.100010     -2.127382      4.404890
  H     -10.302249     -0.286101      4.310743
  H     -11.470783      1.483286      5.637097
  H     -10.316389      2.569198      7.556379
  H      -8.024944      1.895932      8.183669
  N      -2.603295      3.852686      4.481652
  N      -3.099943      3.954277      3.358132
  H      -3.035732      4.947413      3.028586
92
Coordinates from ORCA-job orca E -6254.791360150574
  N      -2.841348      4.312695      7.520398
  Mo     -2.294184      2.973086      6.172224
  N      -2.380982      1.238905      7.131112
  C      -1.253988      0.838439      7.961616
  C      -0.696586      2.067044      8.665416
  N      -0.486924      3.167552      7.679206
  C      -0.610356      4.507771      8.306002
  C      -2.067372      4.752952      8.649387
  C       0.810772      3.021187      6.964303
  C       0.557714      3.298724      5.480603
  N      -0.571895      2.502512      5.117580
  H      -2.227702      5.830021      8.855359
  H      -2.356708      4.216608      9.579757
  H      -0.281274      5.238985      7.554537
  H       0.047286      4.590780      9.189325
  H       1.450575      3.055144      4.877729
  H       0.354928      4.385513      5.349810
  H       1.144681      1.980853      7.070435
  H       1.565772      3.683341      7.419928
  H      -1.555905      0.099236      8.724923
  H      -0.468506      0.357718      7.343164
  H      -1.431163      2.412961      9.403940
  H       0.249753      1.854293      9.192329
  C      -4.275529      4.392771      7.626007
  C      -4.862294      3.677517      6.440462
  C      -6.061421      4.001962      5.907700
  C      -6.722411      3.293531      4.824275
  N      -6.076308      2.271861      4.248032
  C      -6.686059      1.651369      3.216667
  N      -7.868508      1.925012      2.683517
  C      -8.568421      2.937042      3.274040
  C      -9.858643      3.255975      2.781722
  C     -10.600938      4.258114      3.370539
  C     -10.084156      4.980115      4.470523
  C      -8.826957      4.694684      4.965891
  C      -8.037249      3.672205      4.382100
  C      -0.538968      1.637779      3.957973
  C      -0.585058      0.200830      4.405086
  C      -1.465429     -0.791089      4.123532
  C      -2.581586     -0.778694      3.192507
  N      -2.792994      0.313679      2.445614
  C      -3.820202      0.295857      1.572634
  N      -4.651213     -0.700564      1.309382
  C      -4.468254     -1.833233      2.052608
  C      -5.335539     -2.932518      1.832248
  C      -5.201447     -4.086952      2.574778
  C      -4.195707     -4.185146      3.562608
  C      -3.334075     -3.130128      3.794576
  C      -3.441362     -1.929189      3.047481
  C      -3.476404      0.280507      7.053582
  C      -4.450442      0.480568      8.177709
  C      -5.797353      0.408096      8.107742
  C      -6.543598     -0.063859      6.941999
  N      -5.953352     -0.959844      6.143402
  C      -6.662040     -1.417972      5.083061
  N      -7.906567     -1.124372      4.751778
  C      -8.527743     -0.193623      5.536870
  C      -9.840745      0.219690      5.202506
  C     -10.466183      1.205323      5.937030
  C      -9.809072      1.811327      7.032304
  C      -8.534833      1.417250      7.389337
  C      -7.870232      0.401138      6.659983
  H      -4.636271      5.442263      7.646481
  H      -4.633793      3.917065      8.570340
  H      -4.429263      2.715888      6.049764
  H      -6.578762      4.858519      6.344595
  H      -6.130245      0.827878      2.761688
  H     -10.235961      2.678221      1.936622
  H     -11.595963      4.496262      2.989648
  H     -10.683752      5.767849      4.930036
  H      -8.451010      5.256322      5.820874
  H       0.403663      1.803483      3.399036
  H      -1.371710      1.855661      3.269883
  H       0.191904     -0.041187      5.139767
  H      -1.311415     -1.726184      4.663076
  H      -3.978088      1.224399      1.014483
  H      -6.111377     -2.821590      1.073449
  H      -5.879275     -4.926049      2.408620
  H      -4.100861     -5.100745      4.148588
  H      -2.567892     -3.236190      4.561723
  H      -3.086501     -0.755530      7.042194
  H      -3.996850      0.396625      6.091313
  H      -4.007359      0.834972      9.114859
  H      -6.380849      0.730933      8.972193
  H      -6.131163     -2.125428      4.438228
  H     -10.313827     -0.240835      4.334362
  H     -11.467873      1.538351      5.660397
  H     -10.309170      2.605730      7.588533
  H      -8.027305      1.908839      8.219780
  N      -2.636977      3.849642      4.503014
  N      -3.137387      3.934641      3.380296
  H      -3.079758      4.924132      3.037264
92
Coordinates from ORCA-job orca E -6254.792262383317
  N      -2.853173      4.312959      7.555733
  Mo     -2.314401      2.980827      6.193830
  N      -2.392197      1.235907      7.132087
  C      -1.254539      0.826734      7.942614
  C      -0.694826      2.048414      8.656180
  N      -0.496727      3.160586      7.679290
  C      -0.615172      4.494088      8.322973
  C      -2.069104      4.734809      8.684292
  C       0.796010      3.022136      6.952761
  C       0.533017      3.306498      5.473584
  N      -0.601142      2.512424      5.116761
  H      -2.224594      5.808942      8.909051
  H      -2.349059      4.185267      9.609940
  H      -0.294297      5.233340      7.575827
  H       0.051118      4.567709      9.200548
  H       1.420719      3.063025      4.863468
  H       0.333474      4.394690      5.345948
  H       1.132659      1.981860      7.050425
  H       1.553582      3.681938      7.407426
  H      -1.545169      0.075965      8.698881
  H      -0.474978      0.358853      7.306778
  H      -1.423764      2.386242      9.403908
  H       0.257415      1.832731      9.170868
  C      -4.287116      4.382864      7.669598
  C      -4.865188      3.671230      6.477755
  C      -6.057300      3.995272      5.928970
  C      -6.698042      3.283920      4.835827
  N      -6.036964      2.263946      4.272314
  C      -6.622659      1.641902      3.228793
  N      -7.795743      1.909523      2.672927
  C      -8.513781      2.915237      3.252935
  C      -9.798475      3.223819      2.740131
  C     -10.559052      4.217985      3.318713
  C     -10.067597      4.942426      4.428449
  C      -8.816288      4.667401      4.944130
  C      -8.008097      3.653051      4.371277
  C      -0.587746      1.679538      3.934564
  C      -0.580693      0.232097      4.350572
  C      -1.441311     -0.776227      4.062646
  C      -2.565512     -0.775696      3.139800
  N      -2.767294      0.296226      2.360582
  C      -3.801444      0.264058      1.495446
  N      -4.639193     -0.732567      1.260001
  C      -4.463701     -1.846199      2.033360
  C      -5.336374     -2.946209      1.840117
  C      -5.212679     -4.079331      2.615930
  C      -4.214480     -4.153522      3.613466
  C      -3.347371     -3.097729      3.819048
  C      -3.440251     -1.920156      3.033252
  C      -3.490278      0.281301      7.056880
  C      -4.457449      0.473105      8.189349
  C      -5.803812      0.397677      8.125356
  C      -6.554259     -0.063018      6.957771
  N      -5.971041     -0.957264      6.153485
  C      -6.685969     -1.403469      5.091863
  N      -7.927337     -1.095623      4.762546
  C      -8.539999     -0.163578      5.553009
  C      -9.847981      0.267029      5.220004
  C     -10.463242      1.253562      5.961470
  C      -9.801419      1.843234      7.062940
  C      -8.531906      1.432877      7.418051
  C      -7.877271      0.415645      6.680487
  H      -4.657127      5.428791      7.699709
  H      -4.638976      3.895368      8.610350
  H      -4.436204      2.703212      6.096598
  H      -6.584419      4.849996      6.357395
  H      -6.052997      0.821870      2.783339
  H     -10.157508      2.644471      1.888255
  H     -11.549940      4.447674      2.922196
  H     -10.682471      5.723290      4.879276
  H      -8.459072      5.229148      5.806945
  H       0.321104      1.886369      3.334489
  H      -1.455143      1.886190      3.287357
  H       0.210802     -0.003047      5.071732
  H      -1.261469     -1.715960      4.585820
  H      -3.957859      1.179531      0.915772
  H      -6.108294     -2.852941      1.075023
  H      -5.894184     -4.919126      2.469947
  H      -4.130088     -5.050977      4.228266
  H      -2.588957     -3.184028      4.596009
  H      -3.104293     -0.756109      7.034618
  H      -4.018625      0.404943      6.100195
  H      -4.010019      0.822535      9.126213
  H      -6.383811      0.711069      8.995636
  H      -6.163147     -2.112855      4.442940
  H     -10.325179     -0.181760      4.347993
  H     -11.460718      1.599821      5.685886
  H     -10.293890      2.637809      7.625630
  H      -8.020091      1.911877      8.253152
  N      -2.662645      3.863596      4.529780
  N      -3.162145      3.939862      3.406109
  H      -3.108970      4.926376      3.056379
92
Coordinates from ORCA-job orca E -6254.793260310567
  N      -2.872018      4.311980      7.596624
  Mo     -2.342876      2.983735      6.223881
  N      -2.399733      1.231157      7.149629
  C      -1.246679      0.828073      7.939254
  C      -0.689586      2.051026      8.651157
  N      -0.508426      3.168873      7.675850
  C      -0.623477      4.498260      8.328981
  C      -2.073295      4.730124      8.715141
  C       0.775599      3.037832      6.932908
  C       0.495805      3.311649      5.456969
  N      -0.639871      2.508660      5.120232
  H      -2.226301      5.802620      8.949863
  H      -2.335765      4.175446      9.642973
  H      -0.318711      5.242537      7.579984
  H       0.055674      4.571569      9.196419
  H       1.378172      3.064648      4.840924
  H       0.296508      4.398861      5.318290
  H       1.120380      2.000349      7.030907
  H       1.535177      3.703516      7.375428
  H      -1.518745      0.070405      8.695510
  H      -0.471286      0.372766      7.288481
  H      -1.414317      2.382940      9.405544
  H       0.270052      1.840563      9.154147
  C      -4.304847      4.367322      7.715306
  C      -4.862890      3.652267      6.516152
  C      -6.048039      3.968123      5.946448
  C      -6.667571      3.255338      4.845186
  N      -5.990904      2.237145      4.293899
  C      -6.549365      1.616028      3.235664
  N      -7.707387      1.883973      2.651390
  C      -8.445134      2.881211      3.221885
  C      -9.721474      3.180546      2.683136
  C     -10.505903      4.160947      3.252873
  C     -10.047593      4.880725      4.379397
  C      -8.804577      4.615308      4.919660
  C      -7.972479      3.615536      4.356520
  C      -0.640749      1.696645      3.924069
  C      -0.585135      0.243440      4.317597
  C      -1.425512     -0.777731      4.011564
  C      -2.554239     -0.776805      3.090376
  N      -2.739099      0.284479      2.293242
  C      -3.780126      0.257396      1.435183
  N      -4.630850     -0.729297      1.216946
  C      -4.470018     -1.835131      2.005707
  C      -5.357674     -2.925177      1.828378
  C      -5.250137     -4.046765      2.622644
  C      -4.255513     -4.117699      3.624283
  C      -3.374510     -3.071067      3.814517
  C      -3.448683     -1.907600      3.006817
  C      -3.493961      0.272824      7.081979
  C      -4.459428      0.461616      8.218480
  C      -5.804569      0.383324      8.153699
  C      -6.558256     -0.065901      6.984682
  N      -5.984338     -0.959544      6.175560
  C      -6.704916     -1.388469      5.110673
  N      -7.940346     -1.060840      4.781896
  C      -8.543615     -0.126502      5.577826
  C      -9.843176      0.327535      5.242619
  C     -10.445644      1.316731      5.990308
  C      -9.779653      1.886174      7.100017
  C      -8.517766      1.454333      7.455929
  C      -7.875785      0.433457      6.711183
  H      -4.690151      5.407572      7.749076
  H      -4.652198      3.870659      8.652989
  H      -4.438329      2.675602      6.151200
  H      -6.588522      4.820866      6.362379
  H      -5.967167      0.797489      2.802133
  H     -10.056492      2.604177      1.819768
  H     -11.490507      4.382505      2.836963
  H     -10.681810      5.649636      4.823420
  H      -8.472786      5.171496      5.796085
  H       0.234766      1.938635      3.288005
  H      -1.533609      1.883747      3.307475
  H       0.213609      0.012817      5.031701
  H      -1.232172     -1.725897      4.515476
  H      -3.928380      1.168791      0.846896
  H      -6.127234     -2.834540      1.060911
  H      -5.942058     -4.879744      2.488401
  H      -4.185915     -5.005152      4.254937
  H      -2.619947     -3.151350      4.596007
  H      -3.107390     -0.764486      7.062337
  H      -4.028271      0.388441      6.128569
  H      -4.012653      0.809242      9.156020
  H      -6.384355      0.690230      9.026629
  H      -6.191353     -2.099030      4.456292
  H     -10.323888     -0.105817      4.364905
  H     -11.436228      1.680741      5.713281
  H     -10.262688      2.682315      7.668371
  H      -8.001361      1.918179      8.296612
  N      -2.699349      3.873056      4.564962
  N      -3.194859      3.932976      3.439645
  H      -3.150922      4.912633      3.075769
92
Coordinates from ORCA-job orca E -6254.794304560488
  N      -2.887904      4.311540      7.644379
  Mo     -2.371929      2.990553      6.256436
  N      -2.410776      1.226980      7.165836
  C      -1.243474      0.826017      7.933038
  C      -0.684513      2.047487      8.645240
  N      -0.520471      3.173338      7.674987
  C      -0.629355      4.496100      8.342842
  C      -2.073894      4.719802      8.754874
  C       0.754727      3.049666      6.914196
  C       0.455754      3.320631      5.442958
  N      -0.682058      2.512778      5.121784
  H      -2.223464      5.789631      9.003961
  H      -2.320591      4.155462      9.681218
  H      -0.339509      5.248748      7.596184
  H       0.063546      4.563439      9.199668
  H       1.331685      3.073252      4.817625
  H       0.256264      4.407859      5.302518
  H       1.106068      2.014085      7.007864
  H       1.516232      3.719564      7.346879
  H      -1.498155      0.060641      8.687617
  H      -0.474372      0.381650      7.266899
  H      -1.402181      2.370366      9.410111
  H       0.282899      1.839954      9.134571
  C      -4.319570      4.355337      7.767321
  C      -4.857947      3.641198      6.559253
  C      -6.034518      3.952437      5.967299
  C      -6.631598      3.234025      4.860615
  N      -5.940618      2.212714      4.330982
  C      -6.472878      1.582437      3.265075
  N      -7.615221      1.846840      2.650692
  C      -8.369640      2.843393      3.200533
  C      -9.634829      3.133179      2.630537
  C     -10.439776      4.109381      3.178969
  C     -10.012593      4.834570      4.314419
  C      -8.780293      4.578828      4.883592
  C      -7.928428      3.584614      4.343082
  C      -0.710429      1.732598      3.906431
  C      -0.609362      0.273095      4.268466
  C      -1.427414     -0.762579      3.948605
  C      -2.562769     -0.771387      3.033948
  N      -2.741071      0.273112      2.214513
  C      -3.785721      0.237683      1.360244
  N      -4.640450     -0.747967      1.162890
  C      -4.485474     -1.839206      1.973668
  C      -5.378947     -2.927189      1.817602
  C      -5.277497     -4.032659      2.635498
  C      -4.284081     -4.087567      3.639521
  C      -3.397742     -3.041865      3.808850
  C      -3.464959     -1.896695      2.976147
  C      -3.501252      0.263892      7.104979
  C      -4.460909      0.448271      8.248480
  C      -5.805691      0.369387      8.185904
  C      -6.562110     -0.068199      7.014891
  N      -5.997129     -0.965173      6.204084
  C      -6.719667     -1.380374      5.134994
  N      -7.948209     -1.033548      4.803531
  C      -8.542578     -0.093989      5.600728
  C      -9.833233      0.380370      5.259905
  C     -10.425988      1.373184      6.010485
  C      -9.758756      1.926071      7.127970
  C      -8.504839      1.475369      7.488371
  C      -7.873004      0.450361      6.740791
  H      -4.717643      5.390735      7.805654
  H      -4.664416      3.848780      8.700600
  H      -4.439842      2.655415      6.207737
  H      -6.586378      4.804845      6.369643
  H      -5.880393      0.760490      2.852733
  H      -9.946019      2.552176      1.761441
  H     -11.415916      4.322956      2.739776
  H     -10.662410      5.599557      4.742245
  H      -8.472773      5.138530      5.766975
  H       0.129840      2.008842      3.237228
  H      -1.628973      1.910131      3.325284
  H       0.200587      0.047336      4.970789
  H      -1.213146     -1.716416      4.434243
  H      -3.930584      1.139334      0.756372
  H      -6.147400     -2.848600      1.047895
  H      -5.973288     -4.864883      2.517985
  H      -4.220401     -4.961592      4.289244
  H      -2.644368     -3.107911      4.593262
  H      -3.112603     -0.772287      7.083376
  H      -4.043150      0.376864      6.155864
  H      -4.011394      0.792028      9.185909
  H      -6.385333      0.670809      9.061272
  H      -6.214492     -2.096921      4.480439
  H     -10.315188     -0.040471      4.376862
  H     -11.409522      1.752925      5.729750
  H     -10.234691      2.724859      7.698579
  H      -7.985979      1.926411      8.334609
  N      -2.731414      3.892996      4.607202
  N      -3.222860      3.945036      3.480515
  H      -3.184986      4.921808      3.110964
92
Coordinates from ORCA-job orca E -6254.795479422431
  N      -2.903317      4.310488      7.702067
  Mo     -2.406953      3.000100      6.295080
  N      -2.422306      1.222469      7.186233
  C      -1.237974      0.828563      7.928510
  C      -0.676124      2.050562      8.637342
  N      -0.534229      3.184400      7.672123
  C      -0.634497      4.498836      8.356744
  C      -2.071084      4.711844      8.801087
  C       0.729302      3.069648      6.887629
  C       0.403091      3.336024      5.421975
  N      -0.734675      2.519356      5.121124
  H      -2.218724      5.778734      9.063496
  H      -2.298960      4.137329      9.725846
  H      -0.364100      5.262092      7.613414
  H       0.076502      4.559351      9.199004
  H       1.271098      3.090158      4.784004
  H       0.199272      4.422541      5.281581
  H       1.089753      2.036875      6.975893
  H       1.491641      3.747277      7.306220
  H      -1.470843      0.056206      8.683149
  H      -0.475740      0.394647      7.247297
  H      -1.384537      2.360366      9.416016
  H       0.300578      1.848763      9.110838
  C      -4.333482      4.342874      7.825721
  C      -4.843861      3.630611      6.605262
  C      -6.011623      3.936485      5.988131
  C      -6.585547      3.208624      4.880530
  N      -5.884492      2.176837      4.383404
  C      -6.391798      1.529115      3.316055
  N      -7.514025      1.791405      2.665600
  C      -8.279549      2.796859      3.182787
  C      -9.527459      3.081277      2.572275
  C     -10.348715      4.063970      3.085502
  C      -9.952512      4.801003      4.225175
  C      -8.736379      4.550295      4.831210
  C      -7.869860      3.552017      4.327595
  C      -0.798002      1.770011      3.889884
  C      -0.658546      0.306937      4.223613
  C      -1.453298     -0.742077      3.893290
  C      -2.596528     -0.759677      2.988685
  N      -2.778699      0.276766      2.162407
  C      -3.825249      0.235279      1.309308
  N      -4.677782     -0.753441      1.123704
  C      -4.520465     -1.836942      1.945015
  C      -5.415584     -2.924953      1.803777
  C      -5.310446     -4.022166      2.634115
  C      -4.311659     -4.067189      3.633483
  C      -3.424253     -3.019662      3.788000
  C      -3.496375     -1.884744      2.944321
  C      -3.502954      0.246181      7.131507
  C      -4.456624      0.428397      8.281073
  C      -5.802206      0.351889      8.221021
  C      -6.563050     -0.078806      7.050649
  N      -6.010478     -0.987506      6.243646
  C      -6.733536     -1.394403      5.171577
  N      -7.953393     -1.026819      4.834129
  C      -8.536207     -0.075442      5.626179
  C      -9.816540      0.417702      5.275217
  C     -10.399556      1.419793      6.021671
  C      -9.731111      1.963166      7.143129
  C      -8.486122      1.495017      7.512457
  C      -7.865240      0.460249      6.770809
  H      -4.745445      5.373156      7.864996
  H      -4.679631      3.827292      8.753302
  H      -4.435188      2.633678      6.266142
  H      -6.573844      4.789968      6.375091
  H      -5.794108      0.697039      2.935906
  H      -9.813419      2.490217      1.701206
  H     -11.311571      4.273063      2.615995
  H     -10.612988      5.570922      4.627246
  H      -8.454088      5.120416      5.717126
  H       0.011005      2.072250      3.193465
  H      -1.737168      1.943402      3.338792
  H       0.164364      0.088160      4.912065
  H      -1.217064     -1.701398      4.359212
  H      -3.971459      1.132821      0.700044
  H      -6.187170     -2.853798      1.036627
  H      -6.007120     -4.855447      2.529415
  H      -4.245769     -4.934494      4.292153
  H      -2.666210     -3.075391      4.569515
  H      -3.104599     -0.785761      7.111926
  H      -4.051142      0.351800      6.184812
  H      -4.003597      0.770213      9.217335
  H      -6.382225      0.654658      9.096258
  H      -6.237274     -2.122117      4.521826
  H     -10.299380      0.003937      4.389361
  H     -11.375229      1.814392      5.734287
  H     -10.199788      2.769288      7.709623
  H      -7.965095      1.938441      8.361650
  N      -2.765917      3.928779      4.661768
  N      -3.247906      3.979715      3.532348
  H      -3.212740      4.956511      3.161927
92
Coordinates from ORCA-job orca E -6254.796680684252
  N      -2.916448      4.307927      7.761156
  Mo     -2.443712      3.010117      6.334018
  N      -2.438622      1.218530      7.205492
  C      -1.235704      0.827776      7.919374
  C      -0.667189      2.048118      8.626292
  N      -0.550655      3.191914      7.668465
  C      -0.640200      4.497288      8.372098
  C      -2.066965      4.699591      8.850030
  C       0.700515      3.089371      6.858891
  C       0.345279      3.355274      5.399876
  N      -0.791700      2.530190      5.118823
  H      -2.213052      5.762806      9.127460
  H      -2.275871      4.112310      9.771124
  H      -0.389015      5.271760      7.633648
  H       0.089818      4.548619      9.198585
  H       1.203824      3.113449      4.746921
  H       0.134046      4.441070      5.263983
  H       1.071182      2.059581      6.938372
  H       1.462374      3.774205      7.265612
  H      -1.446399      0.047479      8.672438
  H      -0.483780      0.404375      7.220185
  H      -1.362747      2.343435      9.421946
  H       0.319598      1.850731      9.080356
  C      -4.345954      4.329618      7.887590
  C      -4.831729      3.621803      6.654630
  C      -5.990252      3.926837      6.013513
  C      -6.538877      3.189638      4.901846
  N      -5.828602      2.150402      4.433284
  C      -6.313394      1.489154      3.364636
  N      -7.418885      1.746314      2.682803
  C      -8.193327      2.759939      3.169541
  C      -9.423566      3.042960      2.523254
  C     -10.254301      4.035294      3.003207
  C      -9.883568      4.783288      4.144617
  C      -8.684211      4.533521      4.784331
  C      -7.809208      3.527470      4.315043
  C      -0.889454      1.813079      3.871660
  C      -0.710677      0.346185      4.168775
  C      -1.479854     -0.717482      3.832777
  C      -2.630767     -0.750071      2.940649
  N      -2.822408      0.274428      2.102817
  C      -3.868898      0.213252      1.249160
  N      -4.712580     -0.786486      1.076672
  C      -4.548671     -1.855066      1.915551
  C      -5.437941     -2.950190      1.794097
  C      -5.325116     -4.032877      2.643560
  C      -4.324350     -4.055781      3.641478
  C      -3.442474     -3.000437      3.776959
  C      -3.522955     -1.880536      2.914640
  C      -3.508888      0.228516      7.158166
  C      -4.457015      0.407854      8.311550
  C      -5.803798      0.336125      8.254083
  C      -6.567438     -0.086789      7.081453
  N      -6.025787     -1.006726      6.277923
  C      -6.748532     -1.406895      5.202576
  N      -7.960398     -1.020401      4.857430
  C      -8.531306     -0.058148      5.644174
  C      -9.801827      0.452349      5.283976
  C     -10.375925      1.463478      6.025964
  C      -9.706881      1.997921      7.151113
  C      -8.470784      1.513043      7.529164
  C      -7.859767      0.469615      6.793319
  H      -4.769311      5.355501      7.928893
  H      -4.692076      3.804558      8.809377
  H      -4.433248      2.611989      6.327084
  H      -6.560707      4.780389      6.388130
  H      -5.710375      0.650729      3.011672
  H      -9.688615      2.442972      1.651496
  H     -11.203579      4.243284      2.506282
  H     -10.549786      5.560851      4.522163
  H      -8.422363      5.113890      5.670356
  H      -0.111946      2.143971      3.152397
  H      -1.849833      1.984205      3.354317
  H       0.128245      0.138775      4.840971
  H      -1.214251     -1.678116      4.279930
  H      -4.020716      1.101109      0.627830
  H      -6.210905     -2.895958      1.026859
  H      -6.017295     -4.871902      2.554754
  H      -4.253178     -4.911637      4.314644
  H      -2.683173     -3.037721      4.558514
  H      -3.097226     -0.797838      7.139319
  H      -4.062850      0.328218      6.213990
  H      -3.999510      0.746612      9.246784
  H      -6.383586      0.640673      9.128948
  H      -6.260036     -2.145670      4.558596
  H     -10.285104      0.044424      4.395650
  H     -11.344005      1.872016      5.732332
  H     -10.168486      2.811012      7.713735
  H      -7.948906      1.949408      8.381622
  N      -2.806780      3.968501      4.718561
  N      -3.283216      4.026019      3.587774
  H      -3.249193      5.006894      3.223891
92
Coordinates from ORCA-job orca E -6254.797901556425
  N      -2.927487      4.308190      7.817137
  Mo     -2.479908      3.018660      6.376362
  N      -2.450123      1.217298      7.233991
  C      -1.227521      0.832634      7.918337
  C      -0.654575      2.054213      8.620745
  N      -0.566837      3.204878      7.667523
  C      -0.646521      4.504762      8.384263
  C      -2.063396      4.697435      8.894677
  C       0.671427      3.113236      6.833441
  C       0.287137      3.370965      5.380187
  N      -0.849008      2.535845      5.123978
  H      -2.209968      5.758283      9.180357
  H      -2.252024      4.102460      9.815102
  H      -0.414978      5.286478      7.647115
  H       0.102329      4.551123      9.194055
  H       1.135345      3.130376      4.713238
  H       0.066840      4.454926      5.243432
  H       1.054139      2.087561      6.908907
  H       1.431772      3.807665      7.225478
  H      -1.414407      0.046494      8.671629
  H      -0.487373      0.418962      7.200958
  H      -1.336208      2.337266      9.432914
  H       0.342414      1.863724      9.054589
  C      -4.357921      4.320750      7.942912
  C      -4.818738      3.611801      6.699556
  C      -5.968664      3.912426      6.034421
  C      -6.488137      3.159442      4.919833
  N      -5.768122      2.112470      4.483731
  C      -6.228879      1.435187      3.416026
  N      -7.317492      1.681956      2.701301
  C      -8.101406      2.704786      3.152607
  C      -9.312755      2.984507      2.470688
  C     -10.150915      3.987803      2.914215
  C      -9.806682      4.750359      4.053964
  C      -8.625694      4.503890      4.728560
  C      -7.743195      3.487738      4.296411
  C      -0.978060      1.844393      3.864953
  C      -0.770870      0.374095      4.125219
  C      -1.519992     -0.697627      3.779677
  C      -2.675897     -0.732517      2.896273
  N      -2.875358      0.290922      2.058899
  C      -3.921884      0.217549      1.204376
  N      -4.759627     -0.789932      1.034818
  C      -4.591742     -1.851282      1.880796
  C      -5.477435     -2.951076      1.771050
  C      -5.358352     -4.026536      2.628795
  C      -4.354515     -4.039346      3.623660
  C      -3.475714     -2.979998      3.748403
  C      -3.563352     -1.866350      2.877692
  C      -3.507217      0.211430      7.194427
  C      -4.454345      0.388797      8.346856
  C      -5.802067      0.322130      8.290434
  C      -6.568025     -0.096660      7.115818
  N      -6.037909     -1.030042      6.318601
  C      -6.762208     -1.425388      5.242050
  N      -7.966666     -1.021059      4.888054
  C      -8.523748     -0.045917      5.667355
  C      -9.784578      0.482734      5.299323
  C     -10.346966      1.505788      6.034386
  C      -9.674837      2.034069      7.160256
  C      -8.447964      1.531711      7.545868
  C      -7.849331      0.476231      6.817715
  H      -4.790656      5.343026      7.980188
  H      -4.705509      3.791143      8.860815
  H      -4.431562      2.584903      6.391290
  H      -6.548231      4.765298      6.394716
  H      -5.619239      0.589837      3.092901
  H      -9.557188      2.372945      1.600780
  H     -11.085604      4.193051      2.389111
  H     -10.478054      5.536602      4.403679
  H      -8.384631      5.096982      5.611956
  H      -0.226944      2.197501      3.128232
  H      -1.955758      2.017662      3.379712
  H       0.081646      0.174572      4.783121
  H      -1.229672     -1.660893      4.204489
  H      -4.079103      1.101702      0.579836
  H      -6.252798     -2.905370      1.005473
  H      -6.048122     -4.868566      2.548811
  H      -4.279078     -4.890065      4.302920
  H      -2.714276     -3.007880      4.528075
  H      -3.077528     -0.807559      7.181005
  H      -4.063751      0.300108      6.250446
  H      -3.994373      0.725714      9.281767
  H      -6.380580      0.630238      9.164526
  H      -6.281751     -2.175254      4.604557
  H     -10.269991      0.078080      4.410652
  H     -11.307232      1.928461      5.734935
  H     -10.126521      2.856379      7.717702
  H      -7.924046      1.963615      8.399286
  N      -2.846643      4.001883      4.774304
  N      -3.316134      4.067882      3.641642
  H      -3.278276      5.052607      3.284674
92
Coordinates from ORCA-job orca E -6254.799000552776
  N      -2.935798      4.310043      7.859920
  Mo     -2.510327      3.022380      6.414041
  N      -2.458316      1.218272      7.267337
  C      -1.217737      0.841253      7.924570
  C      -0.641175      2.065708      8.619049
  N      -0.579800      3.219674      7.666973
  C      -0.652296      4.517489      8.390755
  C      -2.061512      4.701768      8.927341
  C       0.646807      3.137637      6.812638
  C       0.237916      3.379335      5.363919
  N      -0.895998      2.531869      5.135192
  H      -2.210087      5.761180      9.216837
  H      -2.230656      4.103036      9.849009
  H      -0.437875      5.302481      7.652048
  H       0.111679      4.562841      9.186199
  H       1.077143      3.137213      4.686775
  H       0.007845      4.460349      5.218895
  H       1.043630      2.117536      6.890502
  H       1.404036      3.844136      7.188082
  H      -1.383007      0.052839      8.680583
  H      -0.490084      0.434450      7.190829
  H      -1.309680      2.342004      9.444648
  H       0.364684      1.882211      9.034508
  C      -4.368046      4.315583      7.983566
  C      -4.807467      3.600349      6.733512
  C      -5.949536      3.895498      6.047713
  C      -6.445119      3.129071      4.931462
  N      -5.718932      2.075887      4.520336
  C      -6.161943      1.387756      3.453920
  N      -7.236451      1.626164      2.713822
  C      -8.026617      2.656629      3.136891
  C      -9.222428      2.935326      2.428591
  C     -10.063032      3.948044      2.844321
  C      -9.738610      4.721728      3.981489
  C      -8.573078      4.476732      4.682893
  C      -7.687299      3.450687      4.278848
  C      -1.047176      1.859540      3.866759
  C      -0.816220      0.387174      4.094046
  C      -1.550751     -0.688551      3.734908
  C      -2.709617     -0.718038      2.854906
  N      -2.907644      0.306981      2.017999
  C      -3.951214      0.226240      1.159419
  N      -4.786549     -0.783990      0.986795
  C      -4.624568     -1.840025      1.839390
  C      -5.512251     -2.939659      1.736374
  C      -5.398241     -4.007941      2.602150
  C      -4.397496     -4.016370      3.600445
  C      -3.516697     -2.958648      3.719758
  C      -3.599342     -1.850751      2.839419
  C      -3.503614      0.199419      7.237402
  C      -4.454737      0.376748      8.385192
  C      -5.801942      0.313555      8.325631
  C      -6.565560     -0.103262      7.147236
  N      -6.040736     -1.046173      6.357808
  C      -6.765508     -1.439068      5.280692
  N      -7.965275     -1.024884      4.918294
  C      -8.514294     -0.039711      5.689773
  C      -9.769115      0.500745      5.316528
  C     -10.323172      1.532548      6.045184
  C      -9.648695      2.059362      7.170309
  C      -8.428211      1.545879      7.561054
  C      -7.838257      0.480271      6.839288
  H      -4.807418      5.335154      8.013581
  H      -4.717211      3.785376      8.899758
  H      -4.432498      2.553090      6.453985
  H      -6.536915      4.747568      6.394816
  H      -5.548252      0.536526      3.153565
  H      -9.452499      2.315292      1.560744
  H     -10.985579      4.152188      2.297634
  H     -10.412509      5.515433      4.308639
  H      -8.346711      5.078929      5.563425
  H      -0.319220      2.232833      3.116884
  H      -2.038701      2.032199      3.411169
  H       0.045434      0.192283      4.742211
  H      -1.242113     -1.654631      4.138584
  H      -4.108288      1.107559      0.531415
  H      -6.285681     -2.898154      0.968501
  H      -6.090200     -4.848556      2.526578
  H      -4.326925     -4.861880      4.286537
  H      -2.759001     -2.981248      4.502664
  H      -3.057093     -0.812489      7.234804
  H      -4.059870      0.272217      6.292043
  H      -3.995916      0.711897      9.321497
  H      -6.380902      0.621963      9.198901
  H      -6.290336     -2.197295      4.649505
  H     -10.256198      0.096176      4.428738
  H     -11.278341      1.963591      5.741350
  H     -10.092938      2.888692      7.723236
  H      -7.902869      1.976600      8.414003
  N      -2.886635      4.017887      4.819093
  N      -3.358100      4.088116      3.688119
  H      -3.318264      5.073412      3.333245
92
Coordinates from ORCA-job orca E -6254.799949677953
  N      -2.948480      4.307579      7.890395
  Mo     -2.537612      3.019478      6.444799
  N      -2.461133      1.216617      7.298612
  C      -1.204643      0.849123      7.930052
  C      -0.628715      2.077270      8.617999
  N      -0.592225      3.233416      7.666741
  C      -0.663395      4.530413      8.394972
  C      -2.068466      4.704973      8.950009
  C       0.624874      3.162388      6.796875
  C       0.195435      3.382213      5.352065
  N      -0.934241      2.519547      5.150907
  H      -2.221662      5.763133      9.241230
  H      -2.220264      4.104163      9.873163
  H      -0.463605      5.317554      7.654535
  H       0.110954      4.577360      9.179905
  H       1.027907      3.137349      4.668148
  H      -0.045379      4.459055      5.193248
  H       1.039317      2.149846      6.881254
  H       1.376112      3.883847      7.155314
  H      -1.348771      0.058336      8.687920
  H      -0.488158      0.451003      7.180781
  H      -1.286289      2.347966      9.454359
  H       0.384943      1.901556      9.017245
  C      -4.382656      4.306240      8.009757
  C      -4.801798      3.583587      6.754239
  C      -5.936697      3.873258      6.051622
  C      -6.414462      3.100262      4.933653
  N      -5.684013      2.043042      4.538019
  C      -6.115895      1.348363      3.472394
  N      -7.180495      1.581198      2.716571
  C      -7.974676      2.616360      3.121447
  C      -9.160395      2.893630      2.396238
  C     -10.002526      3.911664      2.794137
  C      -9.691929      4.692594      3.929480
  C      -8.536801      4.449156      4.648327
  C      -7.648647      3.417329      4.261988
  C      -1.102168      1.862471      3.874990
  C      -0.845793      0.391304      4.079310
  C      -1.567833     -0.687373      3.704911
  C      -2.727337     -0.709809      2.823319
  N      -2.919115      0.317908      1.987561
  C      -3.957093      0.234627      1.121899
  N      -4.790160     -0.775711      0.941472
  C      -4.637930     -1.829598      1.798344
  C      -5.527398     -2.928304      1.694356
  C      -5.422171     -3.992118      2.565064
  C      -4.428871     -3.998804      3.571683
  C      -3.546762     -2.943183      3.692588
  C      -3.620213     -1.839824      2.805188
  C      -3.495670      0.186055      7.275480
  C      -4.453205      0.366281      8.417874
  C      -5.799671      0.309184      8.354235
  C      -6.564275     -0.103712      7.174418
  N      -6.046960     -1.052930      6.388759
  C      -6.776122     -1.438726      5.312246
  N      -7.971391     -1.012953      4.946709
  C      -8.510797     -0.019978      5.714863
  C      -9.759791      0.534897      5.341066
  C     -10.301608      1.573864      6.067536
  C      -9.621070      2.095589      7.191841
  C      -8.407005      1.568374      7.583229
  C      -7.829424      0.493564      6.862967
  H      -4.827747      5.323262      8.032584
  H      -4.733209      3.775538      8.924389
  H      -4.439126      2.516389      6.510279
  H      -6.531637      4.723585      6.388990
  H      -5.501146      0.491883      3.187405
  H      -9.381108      2.268246      1.529840
  H     -10.916903      4.114356      2.233262
  H     -10.368096      5.490437      4.241259
  H      -8.319964      5.056573      5.527175
  H      -0.397304      2.255260      3.113262
  H      -2.105720      2.027782      3.446180
  H       0.021556      0.200851      4.721454
  H      -1.245347     -1.656467      4.089786
  H      -4.109398      1.113919      0.489593
  H      -6.295723     -2.888656      0.921259
  H      -6.116114     -4.830906      2.488208
  H      -4.366281     -4.840758      4.262751
  H      -2.796152     -2.961203      4.482228
  H      -3.035417     -0.819550      7.288553
  H      -4.048760      0.239401      6.327135
  H      -3.996753      0.698532      9.356498
  H      -6.377257      0.618806      9.227852
  H      -6.308532     -2.201183      4.681261
  H     -10.251349      0.133697      4.454177
  H     -11.251810      2.015048      5.762663
  H     -10.054955      2.931078      7.743538
  H      -7.877016      1.995077      8.435192
  N      -2.918835      4.015642      4.850715
  N      -3.389252      4.087960      3.720276
  H      -3.344122      5.070713      3.361922
92
Coordinates from ORCA-job orca E -6254.800762197689
  N      -2.948800      4.312386      7.915730
  Mo     -2.551238      3.020485      6.472610
  N      -2.460154      1.222662      7.332901
  C      -1.190298      0.862486      7.941251
  C      -0.611288      2.092917      8.620859
  N      -0.592743      3.249379      7.668708
  C      -0.661575      4.545947      8.400056
  C      -2.063761      4.714557      8.968413
  C       0.616005      3.186113      6.785680
  C       0.168738      3.380408      5.343708
  N      -0.957903      2.504869      5.169556
  H      -2.219391      5.772117      9.260180
  H      -2.201676      4.112959      9.893080
  H      -0.471572      5.334558      7.658684
  H       0.120103      4.592608      9.177373
  H       0.995075      3.129532      4.654708
  H      -0.080838      4.452570      5.168076
  H       1.048768      2.182110      6.879864
  H       1.360269      3.923377      7.125835
  H      -1.316960      0.070670      8.701159
  H      -0.485437      0.471004      7.177802
  H      -1.258594      2.361792      9.465901
  H       0.408550      1.921832      9.006065
  C      -4.384949      4.310352      8.030920
  C      -4.788537      3.580915      6.771614
  C      -5.917041      3.864733      6.054591
  C      -6.380093      3.082181      4.939704
  N      -5.644232      2.020026      4.564238
  C      -6.066330      1.310330      3.505041
  N      -7.122456      1.532283      2.734929
  C      -7.920268      2.574501      3.115843
  C      -9.097258      2.843137      2.373271
  C      -9.941330      3.868657      2.746750
  C      -9.642670      4.665858      3.873703
  C      -8.496799      4.430286      4.609930
  C      -7.606797      3.390726      4.248617
  C      -1.143411      1.860723      3.886259
  C      -0.874887      0.388149      4.066807
  C      -1.592242     -0.688477      3.672960
  C      -2.750443     -0.699465      2.786947
  N      -2.929886      0.331579      1.952345
  C      -3.964715      0.256960      1.081973
  N      -4.806865     -0.743956      0.898699
  C      -4.671272     -1.797512      1.758806
  C      -5.576509     -2.883749      1.657699
  C      -5.489668     -3.944114      2.533692
  C      -4.499592     -3.960543      3.544078
  C      -3.602304     -2.917998      3.662303
  C      -3.656760     -1.818552      2.768247
  C      -3.486216      0.182689      7.318546
  C      -4.454551      0.371757      8.451043
  C      -5.799913      0.315917      8.378254
  C      -6.558916     -0.106930      7.198347
  N      -6.038505     -1.064828      6.425928
  C      -6.765819     -1.462248      5.352562
  N      -7.961160     -1.042950      4.980567
  C      -8.503560     -0.041104      5.735598
  C      -9.753978      0.507219      5.355672
  C     -10.296973      1.553547      6.069646
  C      -9.616836      2.091031      7.187481
  C      -8.402204      1.570358      7.585008
  C      -7.823454      0.486898      6.877347
  H      -4.831274      5.326747      8.046860
  H      -4.737859      3.780809      8.944618
  H      -4.439781      2.495595      6.565780
  H      -6.518827      4.714580      6.380838
  H      -5.448328      0.449341      3.238382
  H      -9.309311      2.205802      1.513496
  H     -10.848351      4.064812      2.171713
  H     -10.320842      5.469821      4.164547
  H      -8.288052      5.049877      5.482002
  H      -0.456182      2.267602      3.116294
  H      -2.155787      2.025393      3.480828
  H      -0.005855      0.192363      4.704684
  H      -1.264802     -1.662523      4.041249
  H      -4.106932      1.136664      0.447795
  H      -6.342593     -2.836599      0.882820
  H      -6.196121     -4.772539      2.458936
  H      -4.452337     -4.799261      4.240244
  H      -2.855855     -2.940855      4.455813
  H      -3.014929     -0.817000      7.357602
  H      -4.032133      0.210008      6.365402
  H      -4.005116      0.707629      9.391785
  H      -6.381317      0.629715      9.248032
  H      -6.297427     -2.231564      4.730595
  H     -10.245246      0.093632      4.474284
  H     -11.248346      1.988648      5.759654
  H     -10.051504      2.932558      7.729200
  H      -7.872576      2.008221      8.431510
  N      -2.932409      4.019503      4.880012
  N      -3.402114      4.104310      3.751641
  H      -3.351473      5.088261      3.399214
92
Coordinates from ORCA-job orca E -6254.801467416786
  N      -2.963016      4.302220      7.928179
  Mo     -2.566003      3.007454      6.490833
  N      -2.453820      1.217499      7.364196
  C      -1.169872      0.870230      7.949403
  C      -0.595748      2.105548      8.624074
  N      -0.598236      3.263206      7.672235
  C      -0.677514      4.559034      8.406149
  C      -2.081067      4.712885      8.978873
  C       0.605320      3.214476      6.780552
  C       0.144599      3.375534      5.340121
  N      -0.973621      2.481651      5.191309
  H      -2.247080      5.768558      9.271534
  H      -2.206611      4.108760      9.903683
  H      -0.496979      5.350404      7.665460
  H       0.106002      4.609931      9.181147
  H       0.968134      3.120619      4.649273
  H      -0.119455      4.440506      5.143835
  H       1.064544      2.223615      6.889148
  H       1.335207      3.973802      7.102674
  H      -1.275444      0.075180      8.709152
  H      -0.473998      0.491442      7.171597
  H      -1.235731      2.369039      9.476410
  H       0.429972      1.943568      8.997344
  C      -4.401126      4.296319      8.035689
  C      -4.790249      3.559794      6.773382
  C      -5.915760      3.837121      6.047122
  C      -6.368495      3.049549      4.933283
  N      -5.629135      1.984740      4.568102
  C      -6.048571      1.264238      3.514531
  N      -7.103243      1.476538      2.740746
  C      -7.901320      2.524159      3.107232
  C      -9.074475      2.786705      2.356134
  C      -9.917841      3.818166      2.714527
  C      -9.623471      4.627127      3.834153
  C      -8.482001      4.396753      4.578874
  C      -7.592573      3.351511      4.232545
  C      -1.171346      1.847169      3.901901
  C      -0.889887      0.376609      4.068449
  C      -1.602823     -0.695593      3.655595
  C      -2.758025     -0.692595      2.764554
  N      -2.928748      0.346302      1.938461
  C      -3.956864      0.280748      1.059306
  N      -4.799703     -0.716186      0.861525
  C      -4.674829     -1.775809      1.716208
  C      -5.583500     -2.858207      1.603518
  C      -5.505858     -3.923662      2.473937
  C      -4.522591     -3.948951      3.491720
  C      -3.623122     -2.909980      3.621762
  C      -3.667816     -1.807034      2.732055
  C      -3.470450      0.166773      7.358718
  C      -4.448034      0.370898      8.481288
  C      -5.793426      0.327002      8.402555
  C      -6.557466     -0.094303      7.225308
  N      -6.048495     -1.060817      6.456377
  C      -6.784150     -1.453491      5.386457
  N      -7.975296     -1.022271      5.015533
  C      -8.504487     -0.010053      5.766280
  C      -9.748783      0.552744      5.386723
  C     -10.274881      1.610471      6.095751
  C      -9.584452      2.145946      7.208829
  C      -8.376522      1.610573      7.606599
  C      -7.814946      0.514680      6.903362
  H      -4.849536      5.311603      8.046130
  H      -4.755412      3.765954      8.947692
  H      -4.454423      2.458526      6.607278
  H      -6.524616      4.684463      6.367267
  H      -5.431833      0.397162      3.261803
  H      -9.283848      2.140508      1.502284
  H     -10.821487      4.009672      2.132418
  H     -10.301688      5.435993      4.111218
  H      -8.274808      5.025050      5.444995
  H      -0.498613      2.267166      3.126915
  H      -2.191004      2.006790      3.515234
  H      -0.021773      0.175938      4.705717
  H      -1.271885     -1.674722      4.007538
  H      -4.090134      1.163558      0.427051
  H      -6.344758     -2.804399      0.824234
  H      -6.214965     -4.749003      2.390013
  H      -4.483618     -4.790866      4.184675
  H      -2.883887     -2.935167      4.422390
  H      -2.989711     -0.826601      7.429820
  H      -4.007346      0.162774      6.399764
  H      -4.002298      0.709057      9.423059
  H      -6.372153      0.651715      9.270357
  H      -6.325467     -2.227101      4.762920
  H     -10.247865      0.140517      4.508959
  H     -11.221233      2.056370      5.785293
  H     -10.005384      2.997194      7.746224
  H      -7.837961      2.046400      8.448562
  N      -2.942064      4.001078      4.897315
  N      -3.408150      4.106132      3.769785
  H      -3.344697      5.092668      3.426818
92
Coordinates from ORCA-job orca E -6254.802076022545
  N      -2.959244      4.308737      7.938425
  Mo     -2.566643      3.005037      6.506671
  N      -2.451092      1.222761      7.397706
  C      -1.157432      0.883892      7.964610
  C      -0.579555      2.123070      8.628194
  N      -0.591327      3.278399      7.672752
  C      -0.672394      4.573826      8.406706
  C      -2.074481      4.722470      8.984364
  C       0.606211      3.232253      6.773378
  C       0.135676      3.360624      5.333905
  N      -0.977878      2.455743      5.208283
  H      -2.241508      5.777636      9.278441
  H      -2.192415      4.117771      9.910063
  H      -0.496862      5.366567      7.666371
  H       0.112688      4.626547      9.179942
  H       0.957020      3.095645      4.643925
  H      -0.134663      4.419594      5.115171
  H       1.083534      2.251793      6.897574
  H       1.325970      4.008904      7.075728
  H      -1.247766      0.089336      8.726734
  H      -0.470337      0.510630      7.176408
  H      -1.212746      2.387960      9.484965
  H       0.449921      1.964619      8.992494
  C      -4.396783      4.307264      8.043053
  C      -4.777484      3.563015      6.782606
  C      -5.898570      3.836925      6.046443
  C      -6.351626      3.045365      4.938066
  N      -5.614806      1.974349      4.583187
  C      -6.035729      1.243626      3.536610
  N      -7.086873      1.453555      2.759130
  C      -7.880635      2.508848      3.112917
  C      -9.051363      2.765829      2.355786
  C      -9.893924      3.802781      2.701629
  C      -9.599338      4.622209      3.813880
  C      -8.459987      4.396154      4.563309
  C      -7.573083      3.345720      4.230990
  C      -1.193135      1.832245      3.914153
  C      -0.905482      0.361348      4.063812
  C      -1.615606     -0.704916      3.629442
  C      -2.767358     -0.690888      2.733693
  N      -2.917878      0.346016      1.902520
  C      -3.941499      0.295778      1.017305
  N      -4.797047     -0.688494      0.819172
  C      -4.694179     -1.747124      1.678664
  C      -5.620305     -2.813485      1.564089
  C      -5.566572     -3.875964      2.440986
  C      -4.591371     -3.911927      3.465939
  C      -3.675043     -2.887697      3.597352
  C      -3.694201     -1.790195      2.701159
  C      -3.462179      0.166999      7.409050
  C      -4.452258      0.395611      8.516556
  C      -5.796684      0.348812      8.423364
  C      -6.550295     -0.095084      7.248967
  N      -6.030539     -1.070197      6.498158
  C      -6.757610     -1.486610      5.431218
  N      -7.950687     -1.073113      5.051192
  C      -8.492362     -0.052717      5.782327
  C      -9.739201      0.491745      5.386402
  C     -10.276439      1.558587      6.073391
  C      -9.595273      2.120722      7.178931
  C      -8.384558      1.603524      7.592038
  C      -7.811514      0.499762      6.911892
  H      -4.844631      5.322809      8.048339
  H      -4.753413      3.779259      8.955471
  H      -4.455700      2.454040      6.650006
  H      -6.508521      4.687964      6.355671
  H      -5.421815      0.371487      3.295413
  H      -9.260287      2.111431      1.508288
  H     -10.795743      3.990483      2.115739
  H     -10.276089      5.435768      4.080305
  H      -8.252008      5.032386      5.423737
  H      -0.536182      2.263436      3.132304
  H      -2.218652      1.988833      3.542335
  H      -0.041059      0.149066      4.701330
  H      -1.288364     -1.690486      3.967920
  H      -4.054268      1.177196      0.378949
  H      -6.375378     -2.750638      0.779770
  H      -6.288683     -4.689743      2.356501
  H      -4.572202     -4.750212      4.164089
  H      -2.943542     -2.918556      4.405094
  H      -2.979080     -0.821442      7.520536
  H      -3.988696      0.127015      6.445627
  H      -4.017038      0.749965      9.456981
  H      -6.385552      0.685283      9.280132
  H      -6.290915     -2.267233      4.822456
  H     -10.231579      0.059328      4.514743
  H     -11.225193      1.990314      5.750774
  H     -10.026008      2.978432      7.697850
  H      -7.851720      2.058772      8.427330
  N      -2.936930      3.997255      4.914101
  N      -3.400810      4.121994      3.788595
  H      -3.322935      5.110876      3.457422
92
Coordinates from ORCA-job orca E -6254.802597224085
  N      -2.950091      4.312068      7.936144
  Mo     -2.557909      2.998959      6.511957
  N      -2.448460      1.227268      7.426856
  C      -1.143435      0.892599      7.974060
  C      -0.559886      2.132957      8.631468
  N      -0.579622      3.289370      7.675771
  C      -0.666380      4.583016      8.412301
  C      -2.070087      4.726435      8.985048
  C       0.614906      3.250420      6.771312
  C       0.139116      3.341088      5.330657
  N      -0.967872      2.424371      5.228028
  H      -2.241833      5.780436      9.280743
  H      -2.187976      4.118341      9.908852
  H      -0.489502      5.378295      7.675173
  H       0.115625      4.634368      9.188917
  H       0.960207      3.064157      4.644685
  H      -0.141007      4.391671      5.086200
  H       1.115856      2.284414      6.915147
  H       1.317902      4.049010      7.054400
  H      -1.219144      0.094931      8.734149
  H      -0.467147      0.528622      7.172753
  H      -1.185775      2.397600      9.493716
  H       0.472617      1.975636      8.987197
  C      -4.388320      4.324928      8.034514
  C      -4.770811      3.574885      6.777276
  C      -5.889781      3.852666      6.037430
  C      -6.347155      3.052419      4.936934
  N      -5.611440      1.979302      4.586686
  C      -6.046455      1.231215      3.557442
  N      -7.111006      1.425247      2.793262
  C      -7.898457      2.488104      3.138374
  C      -9.077328      2.734860      2.390343
  C      -9.912271      3.781629      2.726190
  C      -9.600871      4.621249      3.818963
  C      -8.453598      4.404637      4.558975
  C      -7.574404      3.344777      4.236504
  C      -1.194892      1.802960      3.930782
  C      -0.909628      0.331540      4.068250
  C      -1.617557     -0.726472      3.613573
  C      -2.764389     -0.698663      2.713323
  N      -2.908029      0.347109      1.892764
  C      -3.928504      0.311022      1.002692
  N      -4.789030     -0.667974      0.792775
  C      -4.694086     -1.734671      1.643001
  C      -5.625895     -2.794597      1.517069
  C      -5.583028     -3.863212      2.388053
  C      -4.614347     -3.910899      3.418346
  C      -3.691815     -2.893070      3.560501
  C      -3.697924     -1.791538      2.669125
  C      -3.454476      0.165306      7.456700
  C      -4.463413      0.425524      8.538971
  C      -5.807773      0.384881      8.429150
  C      -6.554772     -0.080043      7.258307
  N      -6.031446     -1.069796      6.528215
  C      -6.754384     -1.509961      5.467221
  N      -7.948467     -1.108687      5.077268
  C      -8.493885     -0.075413      5.786477
  C      -9.743866      0.452574      5.379531
  C     -10.288000      1.530141      6.044889
  C      -9.610955      2.118060      7.139008
  C      -8.397452      1.616141      7.563636
  C      -7.817517      0.502866      6.906529
  H      -4.825063      5.345197      8.034348
  H      -4.750409      3.802533      8.947693
  H      -4.467954      2.457912      6.680603
  H      -6.494446      4.709626      6.340315
  H      -5.432730      0.357471      3.322609
  H      -9.298063      2.065443      1.557545
  H     -10.820424      3.961644      2.147535
  H     -10.271197      5.443043      4.076880
  H      -8.231931      5.056693      5.404068
  H      -0.543593      2.240108      3.148169
  H      -2.223813      1.960549      3.568942
  H      -0.049423      0.108234      4.707660
  H      -1.292671     -1.717240      3.939003
  H      -4.031447      1.197834      0.369685
  H      -6.377853     -2.721738      0.730453
  H      -6.309787     -4.672092      2.295353
  H      -4.605199     -4.752732      4.112695
  H      -2.968737     -2.929072      4.375783
  H      -2.965770     -0.812964      7.621642
  H      -3.961482      0.078295      6.485468
  H      -4.039979      0.797406      9.478160
  H      -6.403459      0.742459      9.272476
  H      -6.284305     -2.302268      4.876171
  H     -10.233650     -0.000383      4.516818
  H     -11.239154      1.949927      5.713324
  H     -10.047091      2.983975      7.639736
  H      -7.867849      2.090621      8.390189
  N      -2.912367      3.996942      4.926384
  N      -3.366324      4.171718      3.803985
  H      -3.274308      5.173058      3.511726
92
Coordinates from ORCA-job orca E -6254.802945643592
  N      -2.957433      4.311909      7.964783
  Mo     -2.566398      2.997372      6.535876
  N      -2.445562      1.222175      7.457213
  C      -1.127774      0.895873      7.974889
  C      -0.544261      2.139200      8.629033
  N      -0.582250      3.300066      7.677850
  C      -0.671140      4.588282      8.422363
  C      -2.069236      4.721285      9.008227
  C       0.602901      3.269744      6.760004
  C       0.114672      3.332768      5.322115
  N      -0.986616      2.406606      5.241197
  H      -2.240443      5.772550      9.314499
  H      -2.178488      4.106268      9.928902
  H      -0.504550      5.389678      7.689509
  H       0.116039      4.640614      9.193988
  H       0.932842      3.047379      4.635513
  H      -0.171522      4.377758      5.060076
  H       1.122555      2.314903      6.910864
  H       1.293253      4.084644      7.026187
  H      -1.178668      0.090335      8.728354
  H      -0.461974      0.549096      7.156557
  H      -1.161504      2.395847      9.499719
  H       0.493986      1.988494      8.970567
  C      -4.393990      4.328340      8.063302
  C      -4.770267      3.570654      6.811036
  C      -5.880059      3.844680      6.055026
  C      -6.318616      3.031924      4.956165
  N      -5.564251      1.965515      4.624429
  C      -5.972699      1.203324      3.594172
  N      -7.026146      1.380797      2.811166
  C      -7.831870      2.435492      3.137432
  C      -9.002215      2.659388      2.368917
  C      -9.860963      3.693286      2.685994
  C      -9.579895      4.542420      3.780191
  C      -8.440297      4.348410      4.538145
  C      -7.538646      3.302999      4.236277
  C      -1.251398      1.805646      3.943050
  C      -0.947618      0.335247      4.047809
  C      -1.641191     -0.719489      3.566095
  C      -2.790335     -0.686147      2.670724
  N      -2.928886      0.356456      1.846942
  C      -3.957130      0.331268      0.964701
  N      -4.826771     -0.640898      0.763400
  C      -4.732896     -1.709356      1.611263
  C      -5.669980     -2.763427      1.486244
  C      -5.627485     -3.834759      2.355738
  C      -4.655380     -3.888205      3.381176
  C      -3.727202     -2.874388      3.521915
  C      -3.731344     -1.772526      2.632299
  C      -3.446547      0.156499      7.501732
  C      -4.462844      0.443399      8.570227
  C      -5.807688      0.408510      8.450120
  C      -6.554053     -0.066071      7.283951
  N      -6.039612     -1.069718      6.566209
  C      -6.762507     -1.518249      5.508147
  N      -7.949288     -1.107735      5.108474
  C      -8.487054     -0.060797      5.803119
  C      -9.726026      0.476014      5.377490
  C     -10.264821      1.567316      6.026340
  C      -9.592337      2.156996      7.121048
  C      -8.387252      1.647762      7.562062
  C      -7.812020      0.523909      6.921809
  H      -4.833453      5.347586      8.060667
  H      -4.757606      3.806626      8.976939
  H      -4.477953      2.458771      6.739305
  H      -6.486940      4.707658      6.336170
  H      -5.345213      0.335077      3.378185
  H      -9.198803      1.982433      1.536221
  H     -10.763182      3.855643      2.093303
  H     -10.267586      5.353900      4.024669
  H      -8.242471      5.007758      5.384080
  H      -0.638678      2.263070      3.140627
  H      -2.293621      1.953254      3.612678
  H      -0.085877      0.103662      4.681544
  H      -1.309384     -1.716327      3.866983
  H      -4.055901      1.220019      0.334648
  H      -6.424958     -2.685920      0.703172
  H      -6.356775     -4.641436      2.264217
  H      -4.647516     -4.731474      4.073884
  H      -3.002578     -2.912718      4.336036
  H      -2.960788     -0.817259      7.698983
  H      -3.945898      0.040700      6.529706
  H      -4.044863      0.832212      9.504817
  H      -6.407840      0.786629      9.281318
  H      -6.297643     -2.323419      4.929956
  H     -10.212739      0.020491      4.514582
  H     -11.207362      1.995220      5.681245
  H     -10.025076      3.032029      7.608753
  H      -7.860173      2.125088      8.388643
  N      -2.916152      3.995784      4.959042
  N      -3.358263      4.195612      3.835298
  H      -3.241354      5.199274      3.561706
92
Coordinates from ORCA-job orca E -6254.803302210399
  N      -2.943527      4.330668      7.959448
  Mo     -2.558430      2.997854      6.543999
  N      -2.440179      1.229664      7.493657
  C      -1.114773      0.913401      7.997642
  C      -0.529549      2.163524      8.638448
  N      -0.572246      3.318947      7.681490
  C      -0.661232      4.608825      8.420465
  C      -2.059005      4.743323      9.004589
  C       0.611172      3.283705      6.760428
  C       0.122587      3.303379      5.320240
  N      -0.974909      2.372549      5.262077
  H      -2.231973      5.795234      9.307249
  H      -2.171504      4.130731      9.926705
  H      -0.494490      5.408579      7.685955
  H       0.125580      4.664301      9.192387
  H       0.943895      3.000715      4.644597
  H      -0.165850      4.339673      5.028313
  H       1.147317      2.342692      6.937306
  H       1.286280      4.118448      7.001557
  H      -1.151299      0.112717      8.757161
  H      -0.455355      0.565561      7.174689
  H      -1.142154      2.424124      9.511454
  H       0.509920      2.015767      8.977162
  C      -4.379960      4.370997      8.043145
  C      -4.755617      3.591399      6.804949
  C      -5.858843      3.868871      6.037362
  C      -6.313097      3.039267      4.956388
  N      -5.579720      1.954281      4.639938
  C      -6.015459      1.173482      3.635663
  N      -7.076913      1.347374      2.861504
  C      -7.858280      2.426006      3.167798
  C      -9.033229      2.652527      2.408032
  C      -9.868871      3.709749      2.708424
  C      -9.558992      4.580379      3.777057
  C      -8.414448      4.384227      4.526731
  C      -7.535213      3.314377      4.241651
  C      -1.254151      1.770068      3.966775
  C      -0.970704      0.296445      4.065714
  C      -1.665278     -0.745688      3.565457
  C      -2.809454     -0.686143      2.665576
  N      -2.939371      0.378176      1.868595
  C      -3.962500      0.376805      0.979723
  N      -4.840494     -0.584627      0.756439
  C      -4.759561     -1.669823      1.583330
  C      -5.708891     -2.710899      1.440466
  C      -5.675823     -3.799611      2.288056
  C      -4.700484     -3.886313      3.307735
  C      -3.760214     -2.886430      3.466205
  C      -3.756647     -1.765222      2.600959
  C      -3.433269      0.158830      7.562459
  C      -4.468908      0.479376      8.600363
  C      -5.811250      0.438353      8.460462
  C      -6.539265     -0.076192      7.299358
  N      -6.010008     -1.097446      6.617842
  C      -6.720548     -1.587205      5.570108
  N      -7.909504     -1.202161      5.148710
  C      -8.461245     -0.138634      5.805734
  C      -9.703284      0.371289      5.356725
  C     -10.257964      1.477149      5.967310
  C      -9.597741      2.108814      7.045026
  C      -8.389134      1.627533      7.507536
  C      -7.798288      0.489711      6.907617
  H      -4.804607      5.396097      8.016600
  H      -4.761181      3.873217      8.963078
  H      -4.485839      2.473957      6.767870
  H      -6.448245      4.749737      6.297707
  H      -5.407153      0.287492      3.438231
  H      -9.251268      1.958303      1.595115
  H     -10.774916      3.874373      2.122311
  H     -10.227606      5.411107      4.009298
  H      -8.195550      5.062119      5.352204
  H      -0.635913      2.217154      3.162826
  H      -2.294605      1.933869      3.638732
  H      -0.117322      0.052597      4.707219
  H      -1.345763     -1.749136      3.856171
  H      -4.047965      1.277863      0.365272
  H      -6.465331     -2.608888      0.661663
  H      -6.414652     -4.595834      2.182848
  H      -4.699490     -4.744431      3.981932
  H      -3.033249     -2.949551      4.276496
  H      -2.941192     -0.800928      7.807709
  H      -3.913968     -0.001580      6.586701
  H      -4.065445      0.897166      9.528849
  H      -6.426020      0.838711      9.270026
  H      -6.242738     -2.405726      5.022089
  H     -10.180787     -0.116575      4.506536
  H     -11.203383      1.883451      5.604705
  H     -10.042484      2.994586      7.501423
  H      -7.870855      2.137964      8.319711
  N      -2.895581      3.997081      4.969098
  N      -3.336123      4.226847      3.850121
  H      -3.196222      5.232761      3.597516
92
Coordinates from ORCA-job orca E -6254.803568358044
  N      -2.925264      4.354566      7.947979
  Mo     -2.540294      2.997898      6.550785
  N      -2.436684      1.241641      7.521289
  C      -1.107578      0.926590      8.022758
  C      -0.519928      2.179711      8.653526
  N      -0.558852      3.327297      7.684984
  C      -0.643582      4.624683      8.412732
  C      -2.042183      4.771056      8.992982
  C       0.626213      3.282409      6.764929
  C       0.143788      3.264572      5.322689
  N      -0.957773      2.335739      5.284456
  H      -2.211422      5.826144      9.286691
  H      -2.159749      4.166695      9.919888
  H      -0.472608      5.415860      7.669976
  H       0.142684      4.684213      9.184792
  H       0.968043      2.939840      4.661358
  H      -0.138675      4.292681      4.997671
  H       1.171869      2.351636      6.965424
  H       1.292859      4.128915      6.987462
  H      -1.142641      0.130487      8.786932
  H      -0.452009      0.576215      7.198029
  H      -1.133731      2.454235      9.521478
  H       0.518642      2.031792      8.994695
  C      -4.362728      4.413630      8.027828
  C      -4.749357      3.611209      6.807373
  C      -5.842973      3.887429      6.026750
  C      -6.295848      3.034880      4.961350
  N      -5.556104      1.950786      4.656098
  C      -5.996511      1.149936      3.670617
  N      -7.069370      1.298343      2.905856
  C      -7.856641      2.376111      3.200752
  C      -9.042342      2.581075      2.452125
  C      -9.880159      3.638184      2.742629
  C      -9.564759      4.531920      3.789848
  C      -8.410355      4.358661      4.529686
  C      -7.526418      3.288091      4.252880
  C      -1.245333      1.728948      3.991482
  C      -0.967373      0.253262      4.073960
  C      -1.665211     -0.775009      3.547662
  C      -2.802530     -0.679102      2.638889
  N      -2.901100      0.396874      1.851601
  C      -3.926780      0.429427      0.965438
  N      -4.831428     -0.504215      0.732433
  C      -4.779038     -1.599787      1.547419
  C      -5.757080     -2.613860      1.396729
  C      -5.754560     -3.709587      2.233499
  C      -4.782825     -3.832530      3.253432
  C      -3.815721     -2.860897      3.421026
  C      -3.779779     -1.732309      2.563995
  C      -3.437220      0.180266      7.610236
  C      -4.490263      0.529354      8.620983
  C      -5.829397      0.475392      8.467307
  C      -6.541458     -0.075908      7.312143
  N      -5.995834     -1.106526      6.660361
  C      -6.695284     -1.625212      5.618833
  N      -7.883947     -1.259394      5.176178
  C      -8.450109     -0.185532      5.804298
  C      -9.693420      0.306132      5.336725
  C     -10.263338      1.417136      5.922239
  C      -9.618288      2.074053      6.994408
  C      -8.408926      1.612427      7.474034
  C      -7.802098      0.468853      6.898361
  H      -4.773024      5.443515      7.981034
  H      -4.750703      3.940561      8.957902
  H      -4.487209      2.494635      6.802524
  H      -6.422161      4.781191      6.262810
  H      -5.380226      0.267064      3.477861
  H      -9.265814      1.870384      1.654905
  H     -10.794438      3.785357      2.164367
  H     -10.236540      5.362357      4.013992
  H      -8.186896      5.053057      5.339583
  H      -0.639634      2.179192      3.179588
  H      -2.289697      1.891508      3.677818
  H      -0.123554     -0.004487      4.723540
  H      -1.359013     -1.786333      3.822888
  H      -3.989305      1.338048      0.359404
  H      -6.511360     -2.484336      0.619658
  H      -6.515418     -4.483817      2.120610
  H      -4.806297     -4.696023      3.920307
  H      -3.093169     -2.950686      4.232264
  H      -2.950375     -0.771724      7.894642
  H      -3.902752     -0.014063      6.633114
  H      -4.101058      0.975429      9.542721
  H      -6.453374      0.892597      9.260903
  H      -6.207594     -2.453883      5.095904
  H     -10.159375     -0.202208      4.491875
  H     -11.209475      1.807928      5.544525
  H     -10.074100      2.963560      7.432177
  H      -7.903550      2.144414      8.280345
  N      -2.870538      3.987940      4.972738
  N      -3.304602      4.228482      3.853760
  H      -3.185765      5.240228      3.615263
92
Coordinates from ORCA-job orca E -6254.803828449109
  N      -2.906333      4.374507      7.954361
  Mo     -2.533043      3.005164      6.566481
  N      -2.431794      1.249514      7.549872
  C      -1.097301      0.938306      8.038293
  C      -0.506261      2.194489      8.660330
  N      -0.549576      3.337540      7.686338
  C      -0.624473      4.638515      8.408427
  C      -2.019350      4.794186      8.995230
  C       0.632702      3.287322      6.760522
  C       0.146855      3.239109      5.319928
  N      -0.957998      2.313378      5.304203
  H      -2.184456      5.851420      9.282624
  H      -2.136979      4.195252      9.925182
  H      -0.455843      5.424991      7.660244
  H       0.167342      4.699195      9.174558
  H       0.970724      2.894839      4.667694
  H      -0.130910      4.259960      4.969284
  H       1.188846      2.366067      6.975403
  H       1.290832      4.144682      6.964611
  H      -1.122502      0.144355      8.805271
  H      -0.448056      0.588310      7.208219
  H      -1.116020      2.473604      9.529665
  H       0.533796      2.047850      8.997784
  C      -4.343618      4.457479      8.025187
  C      -4.737437      3.636455      6.820052
  C      -5.820481      3.915718      6.025689
  C      -6.270091      3.042043      4.978101
  N      -5.525320      1.954650      4.697248
  C      -5.960851      1.130881      3.730340
  N      -7.030932      1.259220      2.958507
  C      -7.822664      2.340872      3.226681
  C      -9.005969      2.526818      2.469516
  C      -9.849430      3.585013      2.736798
  C      -9.543449      4.499153      3.768982
  C      -8.390945      4.345962      4.516275
  C      -7.499998      3.275286      4.261588
  C      -1.267585      1.708392      4.015959
  C      -1.004484      0.230073      4.092526
  C      -1.698516     -0.789459      3.543968
  C      -2.827421     -0.671267      2.624784
  N      -2.914990      0.422267      1.860102
  C      -3.936464      0.478429      0.969756
  N      -4.847752     -0.442059      0.715387
  C      -4.805931     -1.554402      1.507532
  C      -5.794540     -2.555712      1.339135
  C      -5.800748     -3.668072      2.152644
  C      -4.826080     -3.823785      3.165778
  C      -3.850782     -2.864585      3.352643
  C      -3.808791     -1.717138      2.521430
  C      -3.432750      0.188955      7.653349
  C      -4.503384      0.573295      8.632517
  C      -5.841031      0.516423      8.466357
  C      -6.547274     -0.072035      7.326145
  N      -5.996197     -1.117276      6.702888
  C      -6.694186     -1.668577      5.677823
  N      -7.884196     -1.320822      5.223777
  C      -8.456791     -0.233638      5.823022
  C      -9.702552      0.239565      5.342718
  C     -10.281526      1.358890      5.901760
  C      -9.643636      2.042778      6.961656
  C      -8.431855      1.600600      7.452554
  C      -7.813617      0.450724      6.901011
  H      -4.736347      5.492725      7.954574
  H      -4.744909      4.011689      8.962942
  H      -4.494134      2.518081      6.842064
  H      -6.385226      4.825268      6.233578
  H      -5.341884      0.245218      3.558333
  H      -9.222818      1.800073      1.685092
  H     -10.761923      3.716944      2.152119
  H     -10.220005      5.329948      3.976434
  H      -8.175751      5.055757      5.314823
  H      -0.667765      2.148610      3.193865
  H      -2.313155      1.883382      3.713616
  H      -0.171723     -0.033831      4.753608
  H      -1.399874     -1.805463      3.809340
  H      -3.987358      1.397676      0.378200
  H      -6.549750     -2.402367      0.567382
  H      -6.569929     -4.431761      2.025868
  H      -4.855203     -4.702307      3.812471
  H      -3.126709     -2.977956      4.160121
  H      -2.948568     -0.750411      7.980207
  H      -3.880137     -0.041267      6.674738
  H      -4.125732      1.049258      9.544164
  H      -6.469012      0.962558      9.240562
  H      -6.204464     -2.510538      5.179262
  H     -10.162490     -0.291357      4.508459
  H     -11.229422      1.734676      5.513686
  H     -10.106685      2.937393      7.380686
  H      -7.934976      2.155712      8.248292
  N      -2.861154      3.989602      4.988550
  N      -3.298335      4.240583      3.872531
  H      -3.148296      5.245709      3.627724
92
Coordinates from ORCA-job orca E -6254.804057545648
  N      -2.892554      4.396801      7.956086
  Mo     -2.525068      3.014443      6.575779
  N      -2.433497      1.256560      7.560932
  C      -1.102222      0.942920      8.050250
  C      -0.508040      2.199377      8.667730
  N      -0.543483      3.339762      7.689796
  C      -0.608205      4.643049      8.409204
  C      -2.002060      4.811537      8.996357
  C       0.640664      3.278223      6.765678
  C       0.157712      3.216872      5.325159
  N      -0.953460      2.300017      5.313895
  H      -2.157568      5.870975      9.280970
  H      -2.124826      4.216432      9.928178
  H      -0.435748      5.427057      7.659186
  H       0.185742      4.699694      9.173355
  H       0.982852      2.858717      4.681220
  H      -0.108151      4.236181      4.960709
  H       1.196109      2.359256      6.992250
  H       1.297908      4.138260      6.960339
  H      -1.130307      0.152500      8.821106
  H      -0.452272      0.587138      7.223233
  H      -1.118896      2.483983      9.534391
  H       0.530679      2.050199      9.008516
  C      -4.327741      4.501272      8.017497
  C      -4.727816      3.662824      6.827961
  C      -5.799598      3.939609      6.017521
  C      -6.255428      3.047741      4.989837
  N      -5.512125      1.953313      4.729574
  C      -5.952724      1.106813      3.784465
  N      -7.026438      1.218110      3.016733
  C      -7.816459      2.305635      3.264034
  C      -9.003312      2.472041      2.507531
  C      -9.847864      3.534565      2.754069
  C      -9.538909      4.471585      3.764981
  C      -8.382158      4.337469      4.510003
  C      -7.489832      3.264512      4.274875
  C      -1.278549      1.700567      4.027933
  C      -1.024613      0.219746      4.101050
  C      -1.713253     -0.795663      3.536817
  C      -2.832714     -0.667711      2.606800
  N      -2.909231      0.434200      1.854520
  C      -3.919957      0.504604      0.952989
  N      -4.835008     -0.406295      0.684010
  C      -4.807181     -1.526842      1.465826
  C      -5.803958     -2.516921      1.282287
  C      -5.822650     -3.638503      2.083320
  C      -4.849762     -3.816102      3.094827
  C      -3.866882     -2.867674      3.295692
  C      -3.815499     -1.709167      2.481447
  C      -3.443089      0.206122      7.671824
  C      -4.516783      0.612656      8.639232
  C      -5.853714      0.546619      8.472437
  C      -6.555625     -0.066081      7.343389
  N      -5.999342     -1.120157      6.740039
  C      -6.695100     -1.693675      5.725443
  N      -7.884929     -1.357796      5.264100
  C      -8.463235     -0.261399      5.842242
  C      -9.710486      0.197811      5.352770
  C     -10.293682      1.325018      5.891010
  C      -9.658784      2.031226      6.938576
  C      -8.445950      1.602616      7.438365
  C      -7.823921      0.444926      6.908224
  H      -4.706066      5.540381      7.924095
  H      -4.741930      4.082908      8.962685
  H      -4.492497      2.546269      6.864201
  H      -6.353578      4.861758      6.199145
  H      -5.338397      0.214915      3.630812
  H      -9.222179      1.727075      1.740960
  H     -10.763332      3.651638      2.170905
  H     -10.216090      5.305265      3.958404
  H      -8.166005      5.065146      5.292620
  H      -0.684283      2.135490      3.198876
  H      -2.324816      1.884677      3.732215
  H      -0.201698     -0.049950      4.771618
  H      -1.419859     -1.814435      3.798223
  H      -3.956218      1.427822      0.366709
  H      -6.555355     -2.347138      0.510326
  H      -6.599218     -4.392949      1.946705
  H      -4.886650     -4.703510      3.728973
  H      -3.143409     -2.999980      4.100929
  H      -2.970421     -0.733025      8.015138
  H      -3.885702     -0.034335      6.693466
  H      -4.142223      1.109376      9.540876
  H      -6.485234      1.006191      9.236175
  H      -6.202834     -2.543611      5.242690
  H     -10.167616     -0.349890      4.527804
  H     -11.242966      1.689553      5.495640
  H     -10.125515      2.931740      7.340496
  H      -7.951471      2.174751      8.223541
  N      -2.839267      3.996677      4.996488
  N      -3.275385      4.237041      3.877292
  H      -3.128593      5.239854      3.623426
92
Coordinates from ORCA-job orca E -6254.804281804714
  N      -2.875853      4.419221      7.965464
  Mo     -2.521334      3.021976      6.596537
  N      -2.435186      1.267286      7.588250
  C      -1.103051      0.952297      8.071155
  C      -0.501485      2.211578      8.676001
  N      -0.537143      3.345344      7.689113
  C      -0.587408      4.654455      8.401462
  C      -1.976705      4.838424      8.996534
  C       0.644064      3.272055      6.760390
  C       0.155209      3.194044      5.323249
  N      -0.961879      2.285041      5.328296
  H      -2.122264      5.901982      9.270494
  H      -2.096089      4.253616      9.935242
  H      -0.415616      5.432092      7.644771
  H       0.213330      4.708772      9.158435
  H       0.976429      2.820287      4.682457
  H      -0.103582      4.209641      4.943722
  H       1.201992      2.356899      6.996732
  H       1.301012      4.135052      6.941545
  H      -1.129589      0.168214      8.848704
  H      -0.458857      0.588359      7.243270
  H      -1.108085      2.504695      9.542783
  H       0.538330      2.062456      9.013359
  C      -4.309757      4.544749      8.021074
  C      -4.717198      3.684263      6.850294
  C      -5.778968      3.948066      6.021650
  C      -6.223294      3.031077      5.011791
  N      -5.466440      1.938472      4.778512
  C      -5.889616      1.069204      3.845981
  N      -6.953870      1.158265      3.063035
  C      -7.754762      2.244444      3.279078
  C      -8.930473      2.388672      2.500747
  C      -9.786527      3.449370      2.715735
  C      -9.500901      4.404728      3.716563
  C      -8.354804      4.291782      4.482028
  C      -7.451203      3.222947      4.278147
  C      -1.307081      1.691555      4.044547
  C      -1.064501      0.207679      4.107553
  C      -1.751384     -0.797332      3.521960
  C      -2.856589     -0.647974      2.578782
  N      -2.912680      0.465505      1.842209
  C      -3.917105      0.565698      0.936436
  N      -4.850997     -0.322215      0.657517
  C      -4.844905     -1.454354      1.423633
  C      -5.863295     -2.419798      1.229418
  C      -5.904825     -3.551337      2.016152
  C      -4.931536     -3.764594      3.020547
  C      -3.926323     -2.841610      3.229006
  C      -3.853826     -1.672235      2.432525
  C      -3.450592      0.224847      7.713023
  C      -4.529845      0.654174      8.664103
  C      -5.866140      0.575022      8.495796
  C      -6.561158     -0.068286      7.380438
  N      -5.994114     -1.129849      6.799419
  C      -6.682922     -1.729973      5.795080
  N      -7.873384     -1.413171      5.324348
  C      -8.462865     -0.309907      5.878236
  C      -9.710893      0.130387      5.374093
  C     -10.301737      1.266544      5.884082
  C      -9.674589      2.000797      6.917538
  C      -8.461762      1.590118      7.431964
  C      -7.832026      0.424151      6.930609
  H      -4.672588      5.586697      7.899337
  H      -4.732827      4.159119      8.976164
  H      -4.489301      2.567166      6.911450
  H      -6.329914      4.878249      6.170094
  H      -5.266727      0.179917      3.713763
  H      -9.131644      1.629435      1.743435
  H     -10.693039      3.550100      2.115758
  H     -10.187086      5.236339      3.885842
  H      -8.156156      5.033554      5.256515
  H      -0.719748      2.122719      3.208840
  H      -2.355121      1.886994      3.760342
  H      -0.253110     -0.072234      4.787514
  H      -1.468187     -1.820572      3.777235
  H      -3.935355      1.497358      0.362216
  H      -6.613228     -2.222125      0.462682
  H      -6.699850     -4.285218      1.873834
  H      -4.985237     -4.660345      3.641693
  H      -3.200951     -3.003216      4.026721
  H      -2.985862     -0.708951      8.081004
  H      -3.887459     -0.033144      6.736945
  H      -4.160735      1.178441      9.552302
  H      -6.501293      1.052475      9.245471
  H      -6.183586     -2.586262      5.330280
  H     -10.160745     -0.438952      4.559805
  H     -11.251546      1.616180      5.476554
  H     -10.147327      2.908030      7.296587
  H      -7.974319      2.183601      8.205598
  N      -2.834638      3.999715      5.012676
  N      -3.278208      4.224554      3.893475
  H      -3.133359      5.223988      3.624250
92
Coordinates from ORCA-job orca E -6254.804512987725
  N      -2.851017      4.444769      7.964746
  Mo     -2.511201      3.034872      6.606726
  N      -2.442436      1.284367      7.602461
  C      -1.112531      0.958341      8.085167
  C      -0.498565      2.215827      8.683127
  N      -0.525613      3.344328      7.688811
  C      -0.559902      4.658772      8.394835
  C      -1.945924      4.862293      8.991185
  C       0.655447      3.255343      6.760574
  C       0.165266      3.171787      5.324705
  N      -0.963138      2.277632      5.337457
  H      -2.078625      5.929706      9.256090
  H      -2.068014      4.286108      9.934844
  H      -0.381138      5.429449      7.632854
  H       0.243505      4.706396      9.149216
  H       0.981247      2.782273      4.686377
  H      -0.081877      4.187002      4.936659
  H       1.207596      2.338457      7.003698
  H       1.318648      4.114498      6.936699
  H      -1.146331      0.178686      8.866755
  H      -0.472940      0.584855      7.258094
  H      -1.102152      2.519385      9.548432
  H       0.540442      2.060732      9.019865
  C      -4.282396      4.599446      8.015992
  C      -4.709862      3.724090      6.864155
  C      -5.765927      3.979083      6.025554
  C      -6.202537      3.036359      5.035433
  N      -5.433037      1.946956      4.827172
  C      -5.847471      1.050107      3.917209
  N      -6.912643      1.109169      3.132599
  C      -7.722576      2.194158      3.318640
  C      -8.895735      2.310494      2.532202
  C      -9.759499      3.371038      2.717240
  C      -9.485173      4.351962      3.696231
  C      -8.341993      4.265359      4.469776
  C      -7.430262      3.198798      4.294820
  C      -1.319300      1.681889      4.056565
  C      -1.093928      0.194863      4.120649
  C      -1.781347     -0.801181      3.519968
  C      -2.866050     -0.634507      2.558308
  N      -2.897111      0.485359      1.829520
  C      -3.889378      0.609277      0.913971
  N      -4.837158     -0.259567      0.620440
  C      -4.855548     -1.399192      1.375180
  C      -5.888778     -2.344797      1.164165
  C      -5.958048     -3.481611      1.941851
  C      -4.997793     -3.719792      2.952764
  C      -3.976338     -2.817937      3.174849
  C      -3.875798     -1.643214      2.389177
  C      -3.467301      0.252360      7.732745
  C      -4.548934      0.695487      8.673876
  C      -5.885355      0.602792      8.509642
  C      -6.575025     -0.069838      7.409456
  N      -5.996873     -1.138390      6.851191
  C      -6.677727     -1.765961      5.858160
  N      -7.869663     -1.470628      5.378745
  C      -8.470458     -0.361503      5.907772
  C      -9.719449      0.058090      5.389101
  C     -10.319276      1.202378      5.869849
  C      -9.701335      1.964824      6.888149
  C      -8.488208      1.573711      7.417337
  C      -7.848977      0.401195      6.945581
  H      -4.621657      5.646320      7.870025
  H      -4.712971      4.246323      8.980071
  H      -4.490985      2.606966      6.942477
  H      -6.313149      4.915255      6.146684
  H      -5.213421      0.166527      3.801473
  H      -9.088402      1.532117      1.792433
  H     -10.663403      3.451480      2.110370
  H     -10.177710      5.182748      3.842010
  H      -8.151122      5.026615      5.227272
  H      -0.728636      2.103749      3.218719
  H      -2.366028      1.889365      3.775061
  H      -0.298301     -0.093807      4.815357
  H      -1.513070     -1.827035      3.780321
  H      -3.884992      1.544427      0.345307
  H      -6.628132     -2.127026      0.392622
  H      -6.766017     -4.198798      1.788092
  H      -5.073463     -4.619090      3.566383
  H      -3.259930     -3.000650      3.975693
  H      -3.011881     -0.680697      8.114620
  H      -3.900994     -0.012025      6.756922
  H      -4.182496      1.243098      9.549144
  H      -6.521489      1.095141      9.248527
  H      -6.169905     -2.628010      5.413224
  H     -10.161392     -0.533727      4.586661
  H     -11.269623      1.535926      5.450181
  H     -10.180684      2.878233      7.243115
  H      -8.008514      2.188847      8.178747
  N      -2.821873      4.006194      5.016933
  N      -3.273154      4.214150      3.896872
  H      -3.120887      5.207652      3.609273
92
Coordinates from ORCA-job orca E -6254.804821550360
  N      -2.819303      4.476152      7.973084
  Mo     -2.503871      3.051795      6.626697
  N      -2.454487      1.310501      7.630165
  C      -1.123202      0.972987      8.106845
  C      -0.489988      2.228364      8.690552
  N      -0.509939      3.349542      7.685887
  C      -0.523224      4.669334      8.385303
  C      -1.902808      4.893871      8.988646
  C       0.664216      3.240140      6.750772
  C       0.162394      3.144940      5.319792
  N      -0.976535      2.264166      5.352469
  H      -2.020043      5.965761      9.242493
  H      -2.022444      4.328885      9.939573
  H      -0.338372      5.432652      7.617578
  H       0.285094      4.707863      9.134723
  H       0.967522      2.738053      4.678684
  H      -0.077443      4.158020      4.921764
  H       1.212592      2.323230      7.001898
  H       1.335196      4.096049      6.912806
  H      -1.161144      0.199903      8.894347
  H      -0.493696      0.587634      7.277764
  H      -1.085432      2.546253      9.556376
  H       0.549330      2.065268      9.021805
  C      -4.246589      4.667287      8.020118
  C      -4.692665      3.776290      6.887917
  C      -5.741358      4.016247      6.034823
  C      -6.162585      3.045472      5.064643
  N      -5.380706      1.958340      4.890486
  C      -5.785765      1.027751      4.010170
  N      -6.850434      1.051947      3.222064
  C      -7.667087      2.138472      3.367047
  C      -8.834156      2.223609      2.568294
  C      -9.703430      3.286877      2.711063
  C      -9.440922      4.299824      3.659921
  C      -8.304104      4.242565      4.445610
  C      -7.386655      3.175289      4.312192
  C      -1.352329      1.667686      4.075663
  C      -1.149491      0.177990      4.137342
  C      -1.840706     -0.801298      3.515443
  C      -2.908011     -0.610067      2.541533
  N      -2.922743      0.521869      1.831206
  C      -3.907403      0.672416      0.911884
  N      -4.864084     -0.181147      0.598311
  C      -4.896387     -1.335267      1.329945
  C      -5.938241     -2.265593      1.097386
  C      -6.025027     -3.414303      1.856581
  C      -5.075046     -3.677983      2.870141
  C      -4.043695     -2.791939      3.110878
  C      -3.924596     -1.606511      2.344417
  C      -3.483834      0.283835      7.767872
  C      -4.575705      0.736693      8.692111
  C      -5.910704      0.625127      8.523842
  C      -6.586302     -0.080109      7.436681
  N      -5.993879     -1.158715      6.913064
  C      -6.659123     -1.819669      5.931124
  N      -7.850245     -1.551152      5.435073
  C      -8.465380     -0.433605      5.927416
  C      -9.713878     -0.042167      5.386665
  C     -10.326696      1.112395      5.826328
  C      -9.723334      1.912127      6.823541
  C      -8.511478      1.547572      7.375383
  C      -7.859670      0.366128      6.947278
  H      -4.557678      5.718864      7.847437
  H      -4.684816      4.349354      8.992614
  H      -4.488786      2.659775      6.998148
  H      -6.290024      4.954837      6.124503
  H      -5.140927      0.149058      3.920392
  H      -9.017902      1.421333      1.852245
  H     -10.602061      3.344387      2.093900
  H     -10.137797      5.132266      3.771789
  H      -8.120620      5.028841      5.179033
  H      -0.760386      2.082048      3.235354
  H      -2.397438      1.889922      3.800424
  H      -0.368237     -0.128707      4.840755
  H      -1.589335     -1.832476      3.771512
  H      -3.891307      1.618216      0.362354
  H      -6.669742     -2.027339      0.324428
  H      -6.840427     -4.119410      1.687142
  H      -5.166295     -4.584691      3.470527
  H      -3.334737     -2.993360      3.913955
  H      -3.033837     -0.642595      8.172684
  H      -3.907781      0.002046      6.791931
  H      -4.219912      1.308727      9.556226
  H      -6.555075      1.129138      9.247496
  H      -6.137378     -2.687277      5.514155
  H     -10.144569     -0.663303      4.600556
  H     -11.276358      1.424314      5.388665
  H     -10.211864      2.833672      7.143195
  H      -8.041414      2.190218      8.119989
  N      -2.808496      4.025904      5.035428
  N      -3.260937      4.222928      3.914003
  H      -3.111631      5.214941      3.617678
92
Coordinates from ORCA-job orca E -6254.805234143219
  N      -2.779982      4.516642      7.983571
  Mo     -2.499153      3.074176      6.651754
  N      -2.466836      1.345520      7.671000
  C      -1.133922      0.995306      8.139629
  C      -0.476383      2.249211      8.700966
  N      -0.489416      3.357854      7.681030
  C      -0.476502      4.685499      8.366974
  C      -1.846141      4.936709      8.981323
  C       0.672177      3.217037      6.735677
  C       0.153248      3.109317      5.311910
  N      -1.000616      2.248609      5.370848
  H      -1.943998      6.014150      9.219734
  H      -1.960617      4.388675      9.942989
  H      -0.284753      5.437469      7.589992
  H       0.337891      4.716279      9.110196
  H       0.942009      2.680437      4.665523
  H      -0.076534      4.120807      4.903783
  H       1.210661      2.296901      6.995973
  H       1.358038      4.064805      6.878048
  H      -1.174818      0.232994      8.937006
  H      -0.517765      0.592297      7.309110
  H      -1.058755      2.587492      9.567816
  H       0.563639      2.075225      9.023540
  C      -4.200189      4.752628      8.032749
  C      -4.673809      3.845753      6.926052
  C      -5.715962      4.068791      6.059657
  C      -6.116262      3.068747      5.109446
  N      -5.320667      1.986342      4.972107
  C      -5.711898      1.022495      4.121701
  N      -6.773386      1.010191      3.327552
  C      -7.596936      2.097712      3.426242
  C      -8.753183      2.152700      2.610504
  C      -9.627187      3.217929      2.706474
  C      -9.380308      4.261842      3.624748
  C      -8.254037      4.234073      4.426679
  C      -7.331747      3.165823      4.340039
  C      -1.401218      1.649829      4.100954
  C      -1.229921      0.157447      4.160478
  C      -1.930202     -0.799702      3.515950
  C      -2.979070     -0.579820      2.530647
  N      -2.973526      0.562762      1.836787
  C      -3.950281      0.740094      0.914492
  N      -4.913769     -0.098552      0.577006
  C      -4.963490     -1.265205      1.286656
  C      -6.010506     -2.181829      1.026786
  C      -6.118505     -3.340623      1.768051
  C      -5.187603     -3.625765      2.792387
  C      -4.149814     -2.754202      3.058267
  C      -4.005886     -1.560996      2.307797
  C      -3.497441      0.322249      7.817389
  C      -4.608276      0.787472      8.712439
  C      -5.939056      0.649800      8.529277
  C      -6.586207     -0.100134      7.455415
  N      -5.967339     -1.185451      6.978641
  C      -6.603003     -1.891635      6.009227
  N      -7.791453     -1.664717      5.486030
  C      -8.432923     -0.542097      5.928912
  C      -9.680536     -0.195426      5.357083
  C     -10.320905      0.963949      5.744307
  C      -9.746807      1.811980      6.716861
  C      -8.536709      1.490691      7.300007
  C      -7.857821      0.306034      6.928231
  H      -4.478572      5.808519      7.833900
  H      -4.641621      4.472103      9.015042
  H      -4.489779      2.732188      7.075363
  H      -6.267813      5.007726      6.114284
  H      -5.055973      0.149125      4.065014
  H      -8.925679      1.327387      1.918266
  H     -10.517494      3.252774      2.075733
  H     -10.081161      5.095268      3.698178
  H      -8.079787      5.044761      5.135166
  H      -0.807824      2.053772      3.256825
  H      -2.443738      1.890633      3.832528
  H      -0.465969     -0.174430      4.871775
  H      -1.702035     -1.837628      3.765959
  H      -3.923337      1.697186      0.386327
  H      -6.728276     -1.926254      0.246488
  H      -6.937920     -4.035546      1.577209
  H      -5.298721     -4.537442      3.381713
  H      -3.455588     -2.970456      3.870616
  H      -3.053106     -0.592991      8.253489
  H      -3.904746      0.015269      6.841227
  H      -4.272780      1.390334      9.563792
  H      -6.602035      1.164429      9.228290
  H      -6.056143     -2.761188      5.631297
  H     -10.089359     -0.853699      4.589843
  H     -11.269592      1.241494      5.281914
  H     -10.255571      2.737004      6.991844
  H      -8.085955      2.168368      8.025501
  N      -2.793946      4.044392      5.055443
  N      -3.245573      4.231798      3.931779
  H      -3.081340      5.217786      3.622775
92
Coordinates from ORCA-job orca E -6254.805762600639
  N      -2.728875      4.562358      7.999008
  Mo     -2.493597      3.102406      6.679939
  N      -2.481799      1.386620      7.718479
  C      -1.146903      1.021417      8.178581
  C      -0.459186      2.271516      8.712045
  N      -0.462685      3.365581      7.674817
  C      -0.415821      4.700989      8.343398
  C      -1.771388      4.984381      8.972859
  C       0.680613      3.185811      6.715395
  C       0.139715      3.070622      5.300245
  N      -1.031816      2.235224      5.388150
  H      -1.846505      6.067525      9.193634
  H      -1.879538      4.456870      9.946728
  H      -0.216458      5.439114      7.555206
  H       0.406538      4.724014      9.078378
  H       0.907704      2.618329      4.645863
  H      -0.076614      4.082526      4.885401
  H       1.202219      2.257847      6.982069
  H       1.387965      4.019661      6.835508
  H      -1.191130      0.272936      8.988555
  H      -0.545986      0.595006      7.348589
  H      -1.024766      2.634105      9.579883
  H       0.580923      2.081686      9.024841
  C      -4.138858      4.848813      8.056578
  C      -4.644146      3.928155      6.977383
  C      -5.678738      4.135936      6.097280
  C      -6.057892      3.108254      5.168365
  N      -5.253237      2.028564      5.069892
  C      -5.634008      1.032370      4.253012
  N      -6.691600      0.985854      3.453615
  C      -7.518165      2.075950      3.504289
  C      -8.663227      2.103780      2.672893
  C      -9.538232      3.171608      2.721270
  C      -9.303485      4.245865      3.606170
  C      -8.187685      4.245944      4.422398
  C      -7.263896      3.175276      4.383001
  C      -1.462549      1.635258      4.128399
  C      -1.328672      0.140745      4.185762
  C      -2.042690     -0.792833      3.522441
  C      -3.080164     -0.545168      2.532347
  N      -3.063643      0.609983      1.859371
  C      -4.038147      0.809605      0.939932
  N      -5.000064     -0.020756      0.574982
  C      -5.057710     -1.201066      1.259909
  C      -6.101416     -2.112334      0.969929
  C      -6.221651     -3.282352      1.690543
  C      -5.309353     -3.583021      2.726310
  C      -4.273664     -2.718217      3.020755
  C      -4.113124     -1.515804      2.287530
  C      -3.515230      0.368542      7.871601
  C      -4.654297      0.854159      8.719731
  C      -5.976860      0.687199      8.506368
  C      -6.579792     -0.121388      7.448473
  N      -5.925657     -1.212145      7.037678
  C      -6.517686     -1.976189      6.085997
  N      -7.698060     -1.804372      5.522491
  C      -8.375234     -0.678592      5.897744
  C      -9.619859     -0.394179      5.286867
  C     -10.300783      0.763195      5.607877
  C      -9.770141      1.671196      6.548746
  C      -8.564160      1.411189      7.170493
  C      -7.845646      0.229412      6.870409
  H      -4.382672      5.908209      7.834613
  H      -4.579732      4.604758      9.048814
  H      -4.483239      2.819940      7.167179
  H      -6.232704      5.074494      6.115714
  H      -4.971328      0.162529      4.235323
  H      -8.827620      1.255837      2.006376
  H     -10.420404      3.185029      2.078351
  H     -10.005585      5.080864      3.640443
  H      -8.020188      5.080306      5.104166
  H      -0.869196      2.025448      3.277697
  H      -2.501411      1.898752      3.867534
  H      -0.580621     -0.219249      4.900704
  H      -1.838100     -1.837869      3.762360
  H      -4.012554      1.781430      0.440408
  H      -6.806777     -1.844363      0.182338
  H      -7.038199     -3.973739      1.475625
  H      -5.433897     -4.500682      3.303488
  H      -3.594333     -2.943821      3.843606
  H      -3.081384     -0.532110      8.346802
  H      -3.897026      0.030303      6.894730
  H      -4.349606      1.493330      9.556195
  H      -6.669481      1.214137      9.166562
  H      -5.938680     -2.846881      5.764175
  H      -9.996796     -1.097813      4.543915
  H     -11.247252      0.992444      5.115362
  H     -10.308955      2.594051      6.768341
  H      -8.142470      2.131947      7.871844
  N      -2.784176      4.072203      5.083380
  N      -3.242791      4.252240      3.960902
  H      -3.063807      5.230574      3.636649
92
Coordinates from ORCA-job orca E -6254.806266328789
  N      -2.683498      4.605745      8.014131
  Mo     -2.489591      3.132848      6.702060
  N      -2.495094      1.422199      7.754568
  C      -1.161457      1.043549      8.207908
  C      -0.449800      2.288166      8.721231
  N      -0.441205      3.370976      7.672294
  C      -0.362226      4.711558      8.325587
  C      -1.704809      5.027424      8.966796
  C       0.686806      3.155909      6.703374
  C       0.129953      3.041404      5.294234
  N      -1.058370      2.231807      5.400047
  H      -1.758265      6.115347      9.170493
  H      -1.809452      4.520213      9.951736
  H      -0.153937      5.437403      7.528281
  H       0.466686      4.726491      9.053723
  H       0.881058      2.569727      4.634574
  H      -0.069573      4.055745      4.876508
  H       1.188714      2.218139      6.973836
  H       1.415151      3.973944      6.807653
  H      -1.209667      0.306377      9.028132
  H      -0.571942      0.596299      7.380584
  H      -1.001984      2.670361      9.589003
  H       0.589003      2.082384      9.028215
  C      -4.082606      4.938200      8.076016
  C      -4.614325      4.006228      7.021192
  C      -5.641053      4.197236      6.127274
  C      -5.997896      3.140643      5.224581
  N      -5.175942      2.070921      5.162873
  C      -5.538095      1.041724      4.380107
  N      -6.588854      0.954061      3.575401
  C      -7.428970      2.036414      3.581598
  C      -8.563418      2.026025      2.736304
  C      -9.450836      3.084551      2.740918
  C      -9.239387      4.188329      3.594198
  C      -8.133304      4.227425      4.422403
  C      -7.196650      3.166654      4.426490
  C      -1.510774      1.630413      4.149212
  C      -1.418140      0.134048      4.211261
  C      -2.147196     -0.780276      3.536148
  C      -3.172375     -0.510432      2.537684
  N      -3.139573      0.652313      1.878005
  C      -4.105663      0.869501      0.954058
  N      -5.065924      0.048655      0.564584
  C      -5.139090     -1.138891      1.234703
  C      -6.182065     -2.042237      0.917532
  C      -6.320896     -3.217997      1.624174
  C      -5.428792     -3.533363      2.672826
  C      -4.392844     -2.678365      2.992474
  C      -4.211843     -1.470078      2.272979
  C      -3.531294      0.407546      7.904911
  C      -4.697405      0.911470      8.704874
  C      -6.011403      0.718616      8.464218
  C      -6.579175     -0.136767      7.422005
  N      -5.900948     -1.230490      7.062860
  C      -6.463264     -2.038957      6.130862
  N      -7.638205     -1.910309      5.542677
  C      -8.340827     -0.784385      5.867381
  C      -9.586276     -0.550362      5.237198
  C     -10.296053      0.602218      5.510713
  C      -9.793162      1.556377      6.419985
  C      -8.587126      1.346409      7.059879
  C      -7.841004      0.169380      6.811724
  H      -4.296288      5.999389      7.833932
  H      -4.524416      4.726699      9.075475
  H      -4.473846      2.903110      7.242541
  H      -6.198553      5.133392      6.109572
  H      -4.861919      0.182578      4.400076
  H      -8.710716      1.156041      2.094537
  H     -10.325365      3.067764      2.087662
  H      -9.951638      5.015457      3.593093
  H      -7.982199      5.084793      5.078757
  H      -0.913220      2.001052      3.292410
  H      -2.542982      1.919171      3.889250
  H      -0.689052     -0.249501      4.933561
  H      -1.969241     -1.830709      3.773235
  H      -4.073082      1.849743      0.471730
  H      -6.872189     -1.763592      0.120027
  H      -7.136643     -3.903467      1.387894
  H      -5.569494     -4.454322      3.240917
  H      -3.727721     -2.915728      3.823573
  H      -3.110336     -0.480947      8.412907
  H      -3.886039      0.044086      6.927009
  H      -4.421899      1.580174      9.528293
  H      -6.729075      1.254868      9.089337
  H      -5.863596     -2.910240      5.852219
  H      -9.943771     -1.288532      4.518420
  H     -11.243960      0.791768      5.004291
  H     -10.353831      2.474806      6.600025
  H      -8.183646      2.099542      7.737776
  N      -2.765856      4.106260      5.107357
  N      -3.228155      4.283100      3.985132
  H      -3.032917      5.254058      3.649743
92
Coordinates from ORCA-job orca E -6254.807172636500
  N      -2.656107      4.631502      8.041116
  Mo     -2.499204      3.153815      6.722116
  N      -2.505673      1.438615      7.787781
  C      -1.170065      1.057066      8.224823
  C      -0.444766      2.298051      8.722317
  N      -0.432227      3.375582      7.669380
  C      -0.326267      4.717334      8.310792
  C      -1.654618      5.055713      8.969588
  C       0.679497      3.139374      6.687768
  C       0.106870      3.033152      5.284384
  N      -1.090749      2.239407      5.400268
  H      -1.694818      6.146670      9.160683
  H      -1.750521      4.565821      9.963927
  H      -0.117159      5.435700      7.506636
  H       0.512238      4.730280      9.028481
  H       0.846472      2.553422      4.617835
  H      -0.080463      4.051701      4.870735
  H       1.166041      2.191917      6.953147
  H       1.423080      3.945159      6.779784
  H      -1.211565      0.327206      9.052898
  H      -0.590115      0.595554      7.398115
  H      -0.984868      2.691104      9.592572
  H       0.594107      2.080705      9.022026
  C      -4.045859      4.997064      8.116367
  C      -4.595542      4.055377      7.081526
  C      -5.611474      4.231287      6.170643
  C      -5.928704      3.153235      5.285269
  N      -5.070302      2.109079      5.252079
  C      -5.383050      1.056176      4.481445
  N      -6.406176      0.925889      3.650643
  C      -7.281592      1.981276      3.622445
  C      -8.392012      1.925107      2.747949
  C      -9.315513      2.951001      2.720041
  C      -9.165230      4.069639      3.566757
  C      -8.082481      4.156042      4.422058
  C      -7.110084      3.128193      4.460366
  C      -1.558925      1.646701      4.154563
  C      -1.493303      0.149643      4.214857
  C      -2.234847     -0.753876      3.535447
  C      -3.261375     -0.474209      2.535641
  N      -3.222696      0.691825      1.881803
  C      -4.185698      0.912913      0.955291
  N      -5.138618      0.093502      0.552199
  C      -5.219348     -1.094850      1.220300
  C      -6.258947     -1.997950      0.888317
  C      -6.406885     -3.173866      1.590581
  C      -5.524467     -3.494202      2.646822
  C      -4.491540     -2.642016      2.979503
  C      -4.303142     -1.430689      2.266704
  C      -3.540373      0.422327      7.930800
  C      -4.731535      0.950557      8.677621
  C      -6.036808      0.742150      8.410167
  C      -6.585476     -0.141477      7.378066
  N      -5.902891     -1.240390      7.045884
  C      -6.461073     -2.069497      6.130057
  N      -7.635719     -1.955893      5.535207
  C      -8.344676     -0.826898      5.838063
  C      -9.597295     -0.614064      5.213714
  C     -10.316014      0.535186      5.474095
  C      -9.813923      1.511036      6.361987
  C      -8.600922      1.323788      6.992937
  C      -7.847250      0.146718      6.761301
  H      -4.242633      6.059352      7.866435
  H      -4.484237      4.804405      9.121799
  H      -4.468028      2.958509      7.328767
  H      -6.176325      5.161621      6.117491
  H      -4.680616      0.220380      4.538059
  H      -8.492754      1.044471      2.111609
  H     -10.172079      2.897216      2.045290
  H      -9.905924      4.870901      3.539163
  H      -7.978555      5.024427      5.073010
  H      -0.967372      2.006653      3.288554
  H      -2.587204      1.953923      3.900092
  H      -0.775809     -0.250523      4.939245
  H      -2.073695     -1.808187      3.766825
  H      -4.151799      1.896296      0.477628
  H      -6.940411     -1.717852      0.083673
  H      -7.219336     -3.859332      1.342785
  H      -5.670714     -4.416271      3.211592
  H      -3.830680     -2.887001      3.811520
  H      -3.133028     -0.453838      8.468932
  H      -3.866309      0.032197      6.953567
  H      -4.481813      1.638962      9.492746
  H      -6.773656      1.286408      9.005464
  H      -5.862593     -2.949089      5.875295
  H      -9.957547     -1.367048      4.511540
  H     -11.271372      0.706201      4.975369
  H     -10.382328      2.426635      6.531769
  H      -8.195957      2.089993      7.654972
  N      -2.773037      4.139772      5.139439
  N      -3.251070      4.325181      4.024588
  H      -3.048274      5.292229      3.686095
92
Coordinates from ORCA-job orca E -6254.808414380571
  N      -2.621494      4.664114      8.062133
  Mo     -2.513209      3.176296      6.736991
  N      -2.527753      1.456193      7.816703
  C      -1.194989      1.065007      8.234586
  C      -0.451883      2.297977      8.719308
  N      -0.430582      3.368527      7.662807
  C      -0.287146      4.710985      8.291657
  C      -1.597308      5.081397      8.969060
  C       0.667316      3.109487      6.671581
  C       0.079571      3.011786      5.275140
  N      -1.129665      2.237845      5.397663
  H      -1.618049      6.174892      9.148053
  H      -1.685525      4.606243      9.971194
  H      -0.077139      5.420604      7.479863
  H       0.563815      4.715080      8.994731
  H       0.808464      2.518786      4.605546
  H      -0.090659      4.032586      4.859964
  H       1.139080      2.153131      6.932313
  H       1.424893      3.902632      6.753175
  H      -1.233535      0.339382      9.067716
  H      -0.628533      0.590497      7.405523
  H      -0.978782      2.704562      9.591590
  H       0.586082      2.065752      9.011853
  C      -3.999463      5.070736      8.149218
  C      -4.578997      4.123568      7.138104
  C      -5.589627      4.297500      6.217885
  C      -5.885565      3.201328      5.356344
  N      -4.986269      2.186715      5.338160
  C      -5.256679      1.110739      4.584548
  N      -6.260734      0.935708      3.744283
  C      -7.174358      1.957415      3.693033
  C      -8.271450      1.846784      2.806517
  C      -9.235548      2.833554      2.758928
  C      -9.140748      3.965833      3.596471
  C      -8.071653      4.104939      4.463456
  C      -7.059935      3.118617      4.521959
  C      -1.610101      1.659291      4.151941
  C      -1.550432      0.160617      4.212870
  C      -2.289382     -0.746571      3.532377
  C      -3.312490     -0.470057      2.524743
  N      -3.267130      0.697215      1.874216
  C      -4.222653      0.924096      0.941256
  N      -5.174999      0.110439      0.534053
  C      -5.264199     -1.078592      1.201861
  C      -6.307471     -1.975544      0.863072
  C      -6.467304     -3.150129      1.565046
  C      -5.589377     -3.477937      2.624232
  C      -4.552011     -2.633584      2.960209
  C      -4.354710     -1.422574      2.251016
  C      -3.565721      0.441916      7.948402
  C      -4.776786      0.989232      8.646028
  C      -6.073474      0.760388      8.358606
  C      -6.599579     -0.150923      7.338900
  N      -5.905373     -1.250699      7.030925
  C      -6.453529     -2.097815      6.124467
  N      -7.623925     -1.998436      5.520625
  C      -8.345064     -0.870295      5.801324
  C      -9.593488     -0.671637      5.163325
  C     -10.316299      0.478781      5.398234
  C      -9.822784      1.474004      6.272886
  C      -8.614513      1.301725      6.913796
  C      -7.857605      0.120904      6.708347
  H      -4.171304      6.134652      7.887715
  H      -4.433200      4.905758      9.161937
  H      -4.472708      3.031927      7.411527
  H      -6.149627      5.228864      6.135250
  H      -4.524201      0.303421      4.657306
  H      -8.328492      0.956552      2.178292
  H     -10.081448      2.737850      2.075570
  H      -9.912917      4.735921      3.554053
  H      -8.011291      4.982814      5.107887
  H      -1.029686      2.014641      3.276847
  H      -2.638331      1.976458      3.907928
  H      -0.838133     -0.238552      4.941819
  H      -2.131618     -1.801018      3.765956
  H      -4.179709      1.907421      0.461997
  H      -6.983983     -1.690587      0.055984
  H      -7.283171     -3.830237      1.314114
  H      -5.742479     -4.399341      3.188091
  H      -3.893305     -2.888715      3.790246
  H      -3.175656     -0.422455      8.517177
  H      -3.862794      0.024487      6.973368
  H      -4.551393      1.698452      9.450106
  H      -6.826478      1.311721      8.926110
  H      -5.853424     -2.982647      5.887861
  H      -9.947028     -1.437460      4.471552
  H     -11.269590      0.636609      4.891451
  H     -10.394850      2.390524      6.422987
  H      -8.217094      2.082320      7.562616
  N      -2.772687      4.173804      5.161695
  N      -3.261373      4.375067      4.054579
  H      -3.041373      5.338014      3.717165
92
Coordinates from ORCA-job orca E -6254.809882864643
  N      -2.589818      4.691683      8.058508
  Mo     -2.530277      3.192030      6.721114
  N      -2.570073      1.464238      7.816856
  C      -1.249439      1.056194      8.225746
  C      -0.489724      2.275408      8.711218
  N      -0.445564      3.340458      7.656243
  C      -0.259691      4.680989      8.276632
  C      -1.553980      5.092418      8.959723
  C       0.653265      3.061312      6.669423
  C       0.067751      2.982061      5.273933
  N      -1.155930      2.228258      5.378115
  H      -1.553773      6.187274      9.128330
  H      -1.648018      4.627258      9.965931
  H      -0.040343      5.382312      7.460132
  H       0.599493      4.667498      8.969067
  H       0.796362      2.476499      4.610690
  H      -0.077476      4.005166      4.856902
  H       1.105153      2.093398      6.923269
  H       1.424376      3.839141      6.757860
  H      -1.298194      0.330954      9.060427
  H      -0.691344      0.569368      7.397295
  H      -1.010860      2.694648      9.581530
  H       0.543518      2.024568      9.006695
  C      -3.954876      5.144915      8.145469
  C      -4.563877      4.198535      7.153512
  C      -5.565677      4.383100      6.219086
  C      -5.830473      3.271113      5.382672
  N      -4.871686      2.299545      5.384050
  C      -5.083918      1.192233      4.656459
  N      -6.070319      0.949796      3.820464
  C      -7.036755      1.917284      3.740466
  C      -8.117591      1.723382      2.846721
  C      -9.134487      2.654530      2.769931
  C      -9.110446      3.808793      3.584379
  C      -8.057052      4.026004      4.457774
  C      -6.995046      3.101984      4.542553
  C      -1.624678      1.675660      4.117446
  C      -1.550217      0.173190      4.179093
  C      -2.277328     -0.749646      3.505288
  C      -3.300717     -0.471746      2.497082
  N      -3.238236      0.699882      1.860153
  C      -4.191076      0.960211      0.933912
  N      -5.165665      0.174918      0.534647
  C      -5.273181     -1.020122      1.193359
  C      -6.343874     -1.886828      0.860595
  C      -6.527853     -3.061463      1.559274
  C      -5.644616     -3.419086      2.607054
  C      -4.580631     -2.604713      2.932385
  C      -4.360768     -1.398336      2.226823
  C      -3.622094      0.461631      7.938283
  C      -4.834842      1.023607      8.615375
  C      -6.129834      0.779629      8.334203
  C      -6.647469     -0.146921      7.327821
  N      -5.926782     -1.228358      7.005830
  C      -6.470205     -2.083766      6.102197
  N      -7.647640     -2.004567      5.517838
  C      -8.398332     -0.898496      5.814961
  C      -9.660112     -0.728660      5.195327
  C     -10.406884      0.398977      5.448073
  C      -9.924740      1.405545      6.323003
  C      -8.704287      1.261060      6.943628
  C      -7.923079      0.098523      6.718910
  H      -4.092727      6.211045      7.870986
  H      -4.389956      5.012474      9.162403
  H      -4.490959      3.113192      7.449918
  H      -6.114591      5.319077      6.110752
  H      -4.312262      0.425437      4.737854
  H      -8.117108      0.817829      2.238342
  H      -9.967124      2.495847      2.082273
  H      -9.922776      4.534615      3.522558
  H      -8.052702      4.919088      5.085913
  H      -1.045824      2.030945      3.242657
  H      -2.652272      1.998865      3.873203
  H      -0.836593     -0.205113      4.916127
  H      -2.117306     -1.802426      3.747027
  H      -4.124353      1.946556      0.462041
  H      -7.023691     -1.577391      0.065561
  H      -7.366008     -3.716951      1.317449
  H      -5.815578     -4.338132      3.169468
  H      -3.922525     -2.883446      3.754766
  H      -3.246780     -0.394998      8.529336
  H      -3.905259      0.019106      6.969591
  H      -4.615773      1.743289      9.411763
  H      -6.884342      1.328849      8.900418
  H      -5.860647     -2.959949      5.848977
  H     -10.001558     -1.500698      4.504329
  H     -11.371990      0.532974      4.957090
  H     -10.516363      2.306311      6.487884
  H      -8.325245      2.054824      7.585631
  N      -2.749224      4.212496      5.154917
  N      -3.231428      4.444688      4.053118
  H      -2.982906      5.404400      3.725915
92
Coordinates from ORCA-job orca E -6254.811802969762
  N      -2.553757      4.718234      8.064929
  Mo     -2.535886      3.213451      6.720990
  N      -2.599503      1.485305      7.825619
  C      -1.284464      1.060288      8.232925
  C      -0.506690      2.269482      8.713386
  N      -0.445431      3.327301      7.653304
  C      -0.225004      4.666426      8.265465
  C      -1.504641      5.108575      8.955062
  C       0.647372      3.023570      6.665360
  C       0.059381      2.959357      5.271233
  N      -1.180346      2.229731      5.371016
  H      -1.485669      6.204812      9.111991
  H      -1.598672      4.654733      9.966586
  H       0.002548      5.358995      7.443779
  H       0.640048      4.637032      8.950049
  H       0.778023      2.439328      4.607814
  H      -0.064291      3.984868      4.854036
  H       1.077995      2.045433      6.916647
  H       1.435427      3.783933      6.754690
  H      -1.342343      0.339325      9.071191
  H      -0.732671      0.560331      7.407323
  H      -1.022003      2.701789      9.580838
  H       0.522255      2.003633      9.011195
  C      -3.903305      5.217647      8.149752
  C      -4.538011      4.266933      7.181126
  C      -5.531219      4.434701      6.229065
  C      -5.757587      3.294955      5.425100
  N      -4.759487      2.352899      5.454766
  C      -4.936243      1.213024      4.765577
  N      -5.914747      0.913337      3.940010
  C      -6.911969      1.845632      3.825676
  C      -7.986708      1.584705      2.941891
  C      -9.036255      2.477449      2.838360
  C      -9.051815      3.656366      3.615941
  C      -8.005500      3.936335      4.481033
  C      -6.912869      3.053908      4.590256
  C      -1.655451      1.696336      4.104378
  C      -1.586001      0.191166      4.153301
  C      -2.319138     -0.728134      3.481285
  C      -3.359797     -0.434736      2.496370
  N      -3.303809      0.747744      1.881659
  C      -4.274326      1.033216      0.982938
  N      -5.260826      0.260568      0.587434
  C      -5.357892     -0.948826      1.221530
  C      -6.437595     -1.805038      0.891498
  C      -6.614361     -2.992054      1.571713
  C      -5.713729     -3.372727      2.596362
  C      -4.639148     -2.569407      2.915350
  C      -4.427551     -1.351374      2.228802
  C      -3.659877      0.491222      7.935613
  C      -4.887712      1.069340      8.567444
  C      -6.177803      0.814108      8.269827
  C      -6.676506     -0.139135      7.280209
  N      -5.941498     -1.220871      6.990774
  C      -6.467344     -2.101488      6.101138
  N      -7.639978     -2.049038      5.506148
  C      -8.407155     -0.946687      5.772204
  C      -9.665092     -0.806635      5.137360
  C     -10.424298      0.320018      5.352398
  C      -9.957962      1.356263      6.201935
  C      -8.742570      1.239843      6.838215
  C      -7.949204      0.078550      6.653097
  H      -4.007536      6.282011      7.854638
  H      -4.336727      5.120679      9.171363
  H      -4.488493      3.194952      7.509321
  H      -6.084125      5.363331      6.086598
  H      -4.141346      0.473063      4.866349
  H      -7.955837      0.660193      2.363898
  H      -9.863753      2.267413      2.158307
  H      -9.889042      4.351299      3.534636
  H      -8.031618      4.847060      5.083278
  H      -1.078442      2.053004      3.229461
  H      -2.679405      2.033874      3.867219
  H      -0.869060     -0.189637      4.885761
  H      -2.158877     -1.782817      3.714755
  H      -4.211092      2.029514      0.533982
  H      -7.130865     -1.477925      0.115214
  H      -7.459721     -3.639697      1.333801
  H      -5.879649     -4.300311      3.145982
  H      -3.967433     -2.866377      3.720413
  H      -3.305463     -0.351910      8.559442
  H      -3.916482      0.021694      6.972308
  H      -4.687020      1.810511      9.348899
  H      -6.941540      1.377290      8.808855
  H      -5.846354     -2.975989      5.870948
  H      -9.992229     -1.601309      4.465281
  H     -11.387176      0.430375      4.851010
  H     -10.558668      2.256085      6.336496
  H      -8.379789      2.057293      7.459427
  N      -2.721743      4.260904      5.168502
  N      -3.193550      4.510446      4.067023
  H      -2.924100      5.466209      3.743867
92
Coordinates from ORCA-job orca E -6254.813193869652
  N      -2.515186      4.729539      8.053241
  Mo     -2.533501      3.233662      6.692698
  N      -2.641534      1.515554      7.788148
  C      -1.330537      1.049946      8.213858
  C      -0.527880      2.241948      8.709076
  N      -0.447159      3.300161      7.647153
  C      -0.197186      4.633987      8.270110
  C      -1.468268      5.095646      8.953953
  C       0.651150      2.980421      6.664039
  C       0.074876      2.943060      5.265390
  N      -1.185749      2.240506      5.350291
  H      -1.430479      6.190667      9.112156
  H      -1.574319      4.633638      9.961677
  H       0.043342      5.323789      7.450208
  H       0.667772      4.572860      8.952277
  H       0.781425      2.408342      4.601693
  H      -0.027872      3.970300      4.849027
  H       1.057886      1.992132      6.911335
  H       1.457127      3.720081      6.774371
  H      -1.413393      0.325078      9.044725
  H      -0.780210      0.544874      7.388673
  H      -1.045139      2.678552      9.573320
  H       0.494228      1.961690      9.015785
  C      -3.848644      5.264421      8.140001
  C      -4.511661      4.334421      7.175520
  C      -5.495161      4.503329      6.204550
  C      -5.702630      3.332939      5.435064
  N      -4.710538      2.357953      5.500349
  C      -4.930434      1.191140      4.852325
  N      -5.945626      0.892621      4.055788
  C      -6.915874      1.849735      3.911861
  C      -8.020610      1.588822      3.067999
  C      -9.044294      2.515305      2.950052
  C      -9.001135      3.720663      3.676568
  C      -7.925925      3.992957      4.507489
  C      -6.862868      3.078892      4.624521
  C      -1.654875      1.721617      4.066979
  C      -1.560935      0.213218      4.085132
  C      -2.284020     -0.713358      3.422321
  C      -3.361489     -0.411991      2.493317
  N      -3.348284      0.781638      1.900486
  C      -4.366426      1.074834      1.060952
  N      -5.368513      0.291218      0.692135
  C      -5.411904     -0.934976      1.293949
  C      -6.488290     -1.804278      0.998384
  C      -6.609928     -3.010369      1.660594
  C      -5.659146     -3.392295      2.633031
  C      -4.583073     -2.572348      2.917668
  C      -4.426820     -1.337250      2.246585
  C      -3.712713      0.535583      7.891843
  C      -4.945495      1.098392      8.520668
  C      -6.243715      0.840699      8.228894
  C      -6.732481     -0.125036      7.251620
  N      -5.968032     -1.193809      6.994301
  C      -6.450049     -2.106903      6.115972
  N      -7.613997     -2.110527      5.502885
  C      -8.414076     -1.029124      5.731930
  C      -9.659895     -0.948618      5.063760
  C     -10.457568      0.164638      5.222666
  C     -10.039615      1.236141      6.045120
  C      -8.835961      1.174635      6.721244
  C      -8.002876      0.037421      6.594527
  H      -3.914062      6.328589      7.834582
  H      -4.274248      5.189107      9.165560
  H      -4.501442      3.276758      7.510143
  H      -6.038977      5.432409      6.046701
  H      -4.163994      0.418267      4.955555
  H      -8.036920      0.639911      2.531722
  H      -9.894952      2.305700      2.298610
  H      -9.816027      4.441354      3.588033
  H      -7.904477      4.923855      5.077264
  H      -1.063264      2.095540      3.209942
  H      -2.672176      2.064604      3.833169
  H      -0.821051     -0.149045      4.807680
  H      -2.089407     -1.763859      3.647462
  H      -4.335037      2.081553      0.643961
  H      -7.223969     -1.474635      0.262677
  H      -7.453685     -3.669721      1.449371
  H      -5.787254     -4.333233      3.169849
  H      -3.870041     -2.864028      3.691630
  H      -3.365068     -0.299362      8.536827
  H      -3.957821      0.054851      6.931047
  H      -4.746572      1.847765      9.295570
  H      -6.998339      1.417858      8.765689
  H      -5.788070     -2.952476      5.909904
  H      -9.940106     -1.776983      4.411713
  H     -11.411038      0.232234      4.694795
  H     -10.668130      2.123587      6.135503
  H      -8.524582      2.029301      7.322300
  N      -2.663386      4.344282      5.170111
  N      -3.084394      4.615580      4.056608
  H      -2.783128      5.568735      3.743766
92
Coordinates from ORCA-job orca E -6254.816024454197
  N      -2.500862      4.742879      8.074186
  Mo     -2.569913      3.244991      6.709779
  N      -2.678337      1.532577      7.824929
  C      -1.364667      1.055967      8.233309
  C      -0.541307      2.240735      8.707458
  N      -0.462040      3.289806      7.636834
  C      -0.179320      4.621041      8.246842
  C      -1.430846      5.101119      8.951107
  C       0.614447      2.945216      6.640608
  C       0.021786      2.918001      5.249073
  N      -1.251849      2.239431      5.347745
  H      -1.377376      6.196903      9.101086
  H      -1.524863      4.649189      9.964611
  H       0.057882      5.302904      7.418983
  H       0.696938      4.551016      8.914022
  H       0.709510      2.369267      4.578059
  H      -0.064904      3.946735      4.832398
  H       1.001032      1.948150      6.886034
  H       1.438160      3.667439      6.738055
  H      -1.441563      0.338010      9.070681
  H      -0.831401      0.537113      7.405942
  H      -1.041500      2.689462      9.575067
  H       0.480630      1.948486      9.002871
  C      -3.816716      5.312903      8.184005
  C      -4.507612      4.383172      7.243848
  C      -5.492177      4.539496      6.267145
  C      -5.637426      3.372894      5.490623
  N      -4.572366      2.474462      5.526691
  C      -4.719762      1.304785      4.865241
  N      -5.721465      0.944038      4.078779
  C      -6.758987      1.832325      3.953770
  C      -7.844173      1.514399      3.106305
  C      -8.925405      2.374261      3.002078
  C      -8.961085      3.568109      3.746308
  C      -7.905136      3.898022      4.580919
  C      -6.782352      3.052990      4.681492
  C      -1.727836      1.726833      4.066408
  C      -1.628487      0.220834      4.073849
  C      -2.340271     -0.706936      3.399657
  C      -3.404445     -0.411631      2.449856
  N      -3.381434      0.773317      1.838827
  C      -4.385164      1.047306      0.976233
  N      -5.373186      0.253389      0.592730
  C      -5.426059     -0.962441      1.212881
  C      -6.490032     -1.843308      0.904661
  C      -6.622629     -3.037140      1.584288
  C      -5.696062     -3.397642      2.587638
  C      -4.631463     -2.568471      2.885650
  C      -4.462879     -1.344491      2.196067
  C      -3.749925      0.556516      7.938904
  C      -4.990942      1.144636      8.528612
  C      -6.284390      0.885644      8.221726
  C      -6.763045     -0.092431      7.249706
  N      -5.994164     -1.159303      7.001745
  C      -6.463201     -2.073794      6.120077
  N      -7.622666     -2.082360      5.493119
  C      -8.428305     -1.003460      5.717323
  C      -9.674485     -0.931423      5.048097
  C     -10.483022      0.174583      5.208761
  C     -10.073662      1.247471      6.031778
  C      -8.869864      1.194491      6.708303
  C      -8.028068      0.063336      6.583842
  H      -3.862739      6.374799      7.868001
  H      -4.225700      5.258600      9.218180
  H      -4.511032      3.337199      7.604934
  H      -6.053677      5.454987      6.098011
  H      -3.898811      0.590480      4.946716
  H      -7.799267      0.575313      2.554204
  H      -9.761264      2.119084      2.347687
  H      -9.822106      4.234485      3.668721
  H      -7.943504      4.818940      5.164487
  H      -1.137693      2.106244      3.209466
  H      -2.744076      2.071133      3.834969
  H      -0.892573     -0.143167      4.799905
  H      -2.145720     -1.756823      3.625424
  H      -4.350397      2.049245      0.547075
  H      -7.208561     -1.531289      0.144547
  H      -7.457381     -3.704668      1.362635
  H      -5.835231     -4.328538      3.138996
  H      -3.937900     -2.839778      3.684406
  H      -3.416211     -0.263571      8.609055
  H      -3.982072      0.047886      6.989991
  H      -4.801828      1.910606      9.289579
  H      -7.046245      1.476531      8.733774
  H      -5.794512     -2.916093      5.922631
  H      -9.949468     -1.761318      4.395494
  H     -11.437551      0.235461      4.682149
  H     -10.709207      2.129762      6.123567
  H      -8.563530      2.048810      7.313079
  N      -2.693725      4.373885      5.201706
  N      -3.122578      4.650300      4.091518
  H      -2.812519      5.596950      3.771473
92
Coordinates from ORCA-job orca E -6254.816921501308
  N      -2.515814      4.727338      8.070108
  Mo     -2.585650      3.232465      6.692849
  N      -2.687830      1.508440      7.813814
  C      -1.380949      1.040563      8.216558
  C      -0.564381      2.222853      8.696077
  N      -0.478145      3.272920      7.632997
  C      -0.191968      4.599356      8.245501
  C      -1.445065      5.080933      8.949731
  C       0.602890      2.930435      6.645681
  C       0.023042      2.923549      5.249726
  N      -1.253134      2.249496      5.322843
  H      -1.391594      6.176758      9.101739
  H      -1.542715      4.630207      9.962958
  H       0.048431      5.283980      7.420431
  H       0.683188      4.527680      8.913883
  H       0.717236      2.379476      4.580518
  H      -0.051333      3.958141      4.845099
  H       0.980216      1.927083      6.883239
  H       1.429434      3.646315      6.756372
  H      -1.458315      0.319122      9.051885
  H      -0.847414      0.524672      7.389357
  H      -1.068551      2.669552      9.562489
  H       0.456032      1.928513      8.994653
  C      -3.827768      5.313373      8.169937
  C      -4.520613      4.372200      7.241533
  C      -5.500747      4.519135      6.255194
  C      -5.623831      3.355934      5.488600
  N      -4.559176      2.478186      5.613795
  C      -4.657443      1.287161      4.991533
  N      -5.596170      0.879447      4.167445
  C      -6.637455      1.743430      3.947055
  C      -7.658255      1.373218      3.042887
  C      -8.743117      2.206299      2.838153
  C      -8.850376      3.426159      3.537343
  C      -7.859130      3.808871      4.428621
  C      -6.726896      2.992150      4.630104
  C      -1.703403      1.767562      4.025955
  C      -1.576854      0.265989      4.002237
  C      -2.307986     -0.655739      3.335172
  C      -3.433548     -0.345541      2.456599
  N      -3.459970      0.866092      1.900034
  C      -4.525708      1.173764      1.128261
  N      -5.534287      0.398741      0.788626
  C      -5.537293     -0.847236      1.352688
  C      -6.624207     -1.715766      1.085430
  C      -6.706576     -2.938356      1.718517
  C      -5.706304     -3.342041      2.634655
  C      -4.622686     -2.526991      2.888571
  C      -4.503570     -1.273968      2.242749
  C      -3.755190      0.526354      7.927160
  C      -4.997624      1.129748      8.500628
  C      -6.284393      0.867303      8.190688
  C      -6.763238     -0.115164      7.223043
  N      -6.002240     -1.185445      6.957279
  C      -6.489466     -2.086084      6.069870
  N      -7.658257     -2.074890      5.459854
  C      -8.456477     -0.991584      5.709798
  C      -9.713941     -0.897612      5.064599
  C     -10.508688      0.210836      5.256766
  C     -10.075650      1.270629      6.089988
  C      -8.862680      1.196695      6.740844
  C      -8.034966      0.057876      6.582114
  H      -3.866813      6.373093      7.843188
  H      -4.242144      5.275421      9.203548
  H      -4.523463      3.327961      7.625543
  H      -6.062925      5.431142      6.064835
  H      -3.830328      0.598229      5.141604
  H      -7.561072      0.416528      2.528074
  H      -9.529020      1.910973      2.140714
  H      -9.716841      4.070633      3.380554
  H      -7.954458      4.749051      4.974288
  H      -1.118655      2.178585      3.179353
  H      -2.726446      2.098044      3.793896
  H      -0.812398     -0.104446      4.692132
  H      -2.096365     -1.710159      3.520209
  H      -4.531589      2.198949      0.749028
  H      -7.397690     -1.371332      0.397284
  H      -7.556892     -3.596152      1.530945
  H      -5.803787     -4.296249      3.154219
  H      -3.875211     -2.833889      3.619905
  H      -3.428967     -0.285815      8.606976
  H      -3.980455      0.001196      6.985781
  H      -4.813043      1.904933      9.252900
  H      -7.050689      1.462388      8.691503
  H      -5.833501     -2.937522      5.851877
  H     -10.010774     -1.714815      4.405513
  H     -11.471951      0.286287      4.749428
  H     -10.700685      2.156206      6.207640
  H      -8.534701      2.035653      7.353745
  N      -2.696565      4.376535      5.196924
  N      -3.126466      4.668066      4.089883
  H      -2.815332      5.617198      3.785673
92
Coordinates from ORCA-job orca E -6254.818510342873
  N      -2.499236      4.737715      8.053662
  Mo     -2.581746      3.239003      6.687399
  N      -2.712728      1.526963      7.828687
  C      -1.414536      1.042115      8.234473
  C      -0.581059      2.211561      8.711673
  N      -0.469127      3.251662      7.645096
  C      -0.171598      4.577401      8.249756
  C      -1.426538      5.081277      8.936351
  C       0.609554      2.878116      6.674967
  C       0.048662      2.884323      5.272222
  N      -1.244857      2.244862      5.329727
  H      -1.354616      6.177969      9.078935
  H      -1.541038      4.646353      9.954510
  H       0.090713      5.251975      7.422739
  H       0.692972      4.499905      8.931435
  H       0.735654      2.323093      4.611133
  H       0.005958      3.921307      4.867597
  H       0.954981      1.865570      6.923492
  H       1.454819      3.571220      6.791055
  H      -1.505723      0.326325      9.072607
  H      -0.891414      0.513183      7.410583
  H      -1.082980      2.670384      9.572808
  H       0.431700      1.900440      9.017968
  C      -3.796046      5.354861      8.130290
  C      -4.508138      4.413819      7.212458
  C      -5.478172      4.579152      6.218574
  C      -5.679037      3.420100      5.464221
  N      -4.662461      2.500288      5.566426
  C      -4.839649      1.311379      4.962743
  N      -5.825696      0.928188      4.189190
  C      -6.837016      1.837371      3.994673
  C      -7.911786      1.500957      3.143172
  C      -8.957722      2.382995      2.957574
  C      -8.973803      3.625237      3.625627
  C      -7.932249      3.978796      4.468520
  C      -6.831553      3.107819      4.649562
  C      -1.654569      1.758587      4.021079
  C      -1.520082      0.263945      4.007045
  C      -2.224220     -0.660216      3.314073
  C      -3.312399     -0.384529      2.374611
  N      -3.338524      0.808622      1.771073
  C      -4.369591      1.052204      0.927854
  N      -5.327117      0.233598      0.554270
  C      -5.333992     -0.988879      1.166938
  C      -6.378222     -1.899978      0.867107
  C      -6.467750     -3.096974      1.543552
  C      -5.518574     -3.434595      2.537832
  C      -4.477847     -2.579463      2.828545
  C      -4.349341     -1.348522      2.139820
  C      -3.775969      0.540420      7.959753
  C      -5.025808      1.146858      8.522056
  C      -6.307284      0.870112      8.216270
  C      -6.786674     -0.105971      7.239544
  N      -6.021133     -1.159610      6.927222
  C      -6.518489     -2.044342      6.030392
  N      -7.708222     -2.037208      5.454234
  C      -8.513588     -0.972786      5.761844
  C      -9.802290     -0.888350      5.179628
  C     -10.615758      0.191340      5.448925
  C     -10.172361      1.231195      6.299030
  C      -8.926604      1.170151      6.884207
  C      -8.079927      0.058801      6.649389
  H      -3.810389      6.410859      7.788596
  H      -4.222141      5.339750      9.160297
  H      -4.535970      3.369051      7.617124
  H      -6.015622      5.506712      6.028252
  H      -4.027989      0.597936      5.088521
  H      -7.890939      0.528804      2.650906
  H      -9.785701      2.111341      2.300590
  H      -9.813140      4.307854      3.484078
  H      -7.959589      4.934464      4.993683
  H      -1.043757      2.180585      3.196812
  H      -2.673366      2.073168      3.752022
  H      -0.782631     -0.110252      4.723493
  H      -2.008934     -1.711136      3.511760
  H      -4.398435      2.066517      0.514008
  H      -7.113414     -1.607509      0.116279
  H      -7.285138     -3.786722      1.327052
  H      -5.622755     -4.370560      3.088568
  H      -3.768935     -2.836139      3.613546
  H      -3.450423     -0.260433      8.650252
  H      -3.998636      0.000568      7.024488
  H      -4.847771      1.919157      9.278527
  H      -7.080265      1.449267      8.726181
  H      -5.853771     -2.878473      5.773168
  H     -10.114441     -1.690675      4.509530
  H     -11.603506      0.258115      4.990790
  H     -10.813793      2.094235      6.477489
  H      -8.582522      1.989207      7.514670
  N      -2.660676      4.377321      5.183009
  N      -3.073389      4.661548      4.065670
  H      -2.747913      5.604624      3.762439
92
Coordinates from ORCA-job orca E -6254.821794958671
  N      -2.452951      4.764160      8.061582
  Mo     -2.599672      3.265750      6.690621
  N      -2.754803      1.565744      7.841149
  C      -1.456259      1.047981      8.241484
  C      -0.590961      2.201678      8.709972
  N      -0.472143      3.232359      7.632400
  C      -0.132745      4.556220      8.226884
  C      -1.362847      5.091234      8.926963
  C       0.589506      2.828706      6.650300
  C       0.014274      2.855658      5.254779
  N      -1.300421      2.251474      5.316768
  H      -1.268058      6.186746      9.059138
  H      -1.469507      4.662484      9.949266
  H       0.130690      5.219702      7.391776
  H       0.741419      4.457038      8.893111
  H       0.677577      2.277517      4.584309
  H      -0.007973      3.892421      4.849956
  H       0.908235      1.806783      6.891690
  H       1.457226      3.495317      6.763198
  H      -1.555132      0.335051      9.080653
  H      -0.949476      0.505438      7.412883
  H      -1.076603      2.673848      9.573629
  H       0.418284      1.872811      9.010259
  C      -3.726186      5.421261      8.157519
  C      -4.476807      4.491239      7.265728
  C      -5.449119      4.644580      6.268705
  C      -5.603216      3.463397      5.529694
  N      -4.549731      2.547165      5.618365
  C      -4.721532      1.349433      5.008109
  N      -5.734251      0.962081      4.256981
  C      -6.760220      1.860376      4.081550
  C      -7.852545      1.515743      3.256711
  C      -8.908414      2.396025      3.090184
  C      -8.912096      3.637490      3.752217
  C      -7.851866      3.992224      4.571060
  C      -6.750213      3.125741      4.729425
  C      -1.729528      1.779975      4.001366
  C      -1.584432      0.281082      3.970635
  C      -2.285867     -0.650873      3.292763
  C      -3.384253     -0.375519      2.377415
  N      -3.415569      0.813324      1.770762
  C      -4.457384      1.058678      0.943102
  N      -5.427199      0.233927      0.584518
  C      -5.423815     -0.986952      1.198964
  C      -6.467884     -1.901542      0.917646
  C      -6.544079     -3.098606      1.599692
  C      -5.580775     -3.429440      2.579037
  C      -4.536580     -2.567427      2.850614
  C      -4.423286     -1.338960      2.156013
  C      -3.830872      0.595212      7.979032
  C      -5.091980      1.203161      8.503474
  C      -6.373088      0.911609      8.180468
  C      -6.816476     -0.096534      7.222621
  N      -6.014599     -1.141241      6.981104
  C      -6.443502     -2.067009      6.093192
  N      -7.599858     -2.114763      5.458966
  C      -8.445397     -1.067485      5.689022
  C      -9.701147     -1.048450      5.033823
  C     -10.560319      0.015944      5.212423
  C     -10.192936      1.101045      6.038203
  C      -8.978628      1.102551      6.696709
  C      -8.087280      0.011147      6.559697
  H      -3.709625      6.470528      7.798000
  H      -4.128422      5.435667      9.196082
  H      -4.531239      3.469060      7.691503
  H      -5.992327      5.564940      6.065359
  H      -3.905852      0.631199      5.111664
  H      -7.837722      0.542352      2.767324
  H      -9.749758      2.119325      2.452200
  H      -9.755640      4.318871      3.628724
  H      -7.867094      4.947628      5.097749
  H      -1.123069      2.207695      3.178033
  H      -2.746609      2.104149      3.749744
  H      -0.826378     -0.079721      4.674933
  H      -2.052322     -1.698120      3.491392
  H      -4.478621      2.066865      0.522257
  H      -7.215158     -1.613137      0.176553
  H      -7.362397     -3.792082      1.397917
  H      -5.676067     -4.364305      3.133192
  H      -3.813355     -2.816004      3.628658
  H      -3.520311     -0.186876      8.702976
  H      -4.038135      0.027702      7.056579
  H      -4.930772      1.996296      9.242621
  H      -7.153654      1.506862      8.656396
  H      -5.742481     -2.883587      5.896422
  H      -9.946983     -1.888105      4.382149
  H     -11.523536      0.033303      4.698955
  H     -10.868029      1.951748      6.144217
  H      -8.703276      1.963198      7.305793
  N      -2.650294      4.435666      5.203197
  N      -3.046741      4.727467      4.085014
  H      -2.696664      5.662960      3.774109
92
Coordinates from ORCA-job orca E -6254.823863624282
  N      -2.465521      4.752618      8.066969
  Mo     -2.621647      3.247332      6.704701
  N      -2.757888      1.552822      7.869070
  C      -1.455354      1.037846      8.258613
  C      -0.589309      2.193211      8.720065
  N      -0.479870      3.215849      7.635848
  C      -0.139530      4.545605      8.216808
  C      -1.367081      5.084795      8.920908
  C       0.572632      2.801456      6.652015
  C      -0.005742      2.843548      5.258797
  N      -1.327845      2.254401      5.314677
  H      -1.271083      6.181365      9.044042
  H      -1.465518      4.664076      9.947374
  H       0.117241      5.202416      7.374207
  H       0.738751      4.452422      8.878500
  H       0.649060      2.264398      4.581029
  H      -0.020164      3.883367      4.861433
  H       0.878522      1.774381      6.889335
  H       1.450828      3.454561      6.764705
  H      -1.546682      0.322920      9.096569
  H      -0.956486      0.498705      7.423699
  H      -1.070932      2.666876      9.585058
  H       0.422157      1.866900      9.015412
  C      -3.736377      5.414232      8.163724
  C      -4.498369      4.468433      7.296586
  C      -5.485940      4.610255      6.310276
  C      -5.618425      3.449115      5.538478
  N      -4.562671      2.541634      5.643081
  C      -4.697709      1.360586      4.992957
  N      -5.682100      0.977603      4.206903
  C      -6.713804      1.868577      4.018894
  C      -7.774159      1.528677      3.152583
  C      -8.831020      2.402880      2.964535
  C      -8.867745      3.633111      3.647041
  C      -7.839479      3.983414      4.507596
  C      -6.736175      3.122420      4.691056
  C      -1.755038      1.807803      3.987559
  C      -1.576003      0.315941      3.915838
  C      -2.287750     -0.612219      3.242561
  C      -3.412131     -0.341297      2.356319
  N      -3.462654      0.841561      1.736487
  C      -4.521400      1.071236      0.923830
  N      -5.494836      0.239033      0.597962
  C      -5.472783     -0.975995      1.224159
  C      -6.517527     -1.898833      0.972604
  C      -6.567220     -3.094134      1.659643
  C      -5.576100     -3.415448      2.614343
  C      -4.532479     -2.545180      2.857810
  C      -4.446969     -1.316080      2.159274
  C      -3.826873      0.577800      8.033779
  C      -5.088963      1.186619      8.556483
  C      -6.368854      0.891100      8.234258
  C      -6.809979     -0.115255      7.273571
  N      -6.010994     -1.161831      7.030486
  C      -6.429278     -2.071529      6.121644
  N      -7.575837     -2.103076      5.467857
  C      -8.421570     -1.056766      5.705051
  C      -9.666458     -1.020305      5.030161
  C     -10.524904      0.043973      5.214221
  C     -10.167507      1.111865      6.066289
  C      -8.963998      1.096448      6.743668
  C      -8.073507      0.005096      6.599629
  H      -3.722547      6.455703      7.781524
  H      -4.127141      5.450439      9.206291
  H      -4.545639      3.450523      7.747859
  H      -6.040072      5.526666      6.118451
  H      -3.876679      0.651224      5.110255
  H      -7.735017      0.564291      2.646443
  H      -9.647444      2.130139      2.293543
  H      -9.712459      4.309403      3.504976
  H      -7.880799      4.929605      5.048705
  H      -1.163853      2.277541      3.175505
  H      -2.783622      2.107926      3.751425
  H      -0.785434     -0.047804      4.581511
  H      -2.032420     -1.659051      3.414996
  H      -4.551842      2.069608      0.476779
  H      -7.284147     -1.618832      0.248511
  H      -7.385444     -3.793693      1.480126
  H      -5.648974     -4.350712      3.171296
  H      -3.787488     -2.786953      3.616513
  H      -3.508868     -0.189378      8.769713
  H      -4.037410     -0.007883      7.123831
  H      -4.928834      1.986975      9.288002
  H      -7.150669      1.490753      8.702855
  H      -5.724942     -2.884041      5.917158
  H      -9.905109     -1.846852      4.359398
  H     -11.479414      0.074135      4.685496
  H     -10.841281      1.962907      6.177698
  H      -8.692639      1.943243      7.373751
  N      -2.686152      4.419290      5.214753
  N      -3.087182      4.702615      4.095259
  H      -2.737229      5.636153      3.778346
92
Coordinates from ORCA-job orca E -6254.825280380460
  N      -2.440738      4.757080      8.068762
  Mo     -2.622772      3.260186      6.694113
  N      -2.784346      1.553766      7.854564
  C      -1.492561      1.024234      8.242329
  C      -0.613857      2.162958      8.716911
  N      -0.480319      3.185599      7.639367
  C      -0.116518      4.507244      8.219454
  C      -1.335396      5.069415      8.922299
  C       0.566479      2.755828      6.658216
  C       0.000818      2.834699      5.261313
  N      -1.334439      2.276190      5.292801
  H      -1.221381      6.164429      9.044249
  H      -1.441489      4.652408      9.949233
  H       0.153224      5.159778      7.377299
  H       0.759078      4.399088      8.882520
  H       0.648766      2.250895      4.580074
  H       0.013366      3.880368      4.879532
  H       0.841815      1.716438      6.880544
  H       1.462188      3.381346      6.785909
  H      -1.596680      0.301579      9.072693
  H      -0.997540      0.486419      7.404999
  H      -1.093908      2.639378      9.581297
  H       0.390316      1.818130      9.017039
  C      -3.695898      5.452480      8.155266
  C      -4.476922      4.506565      7.302720
  C      -5.466295      4.646770      6.312830
  C      -5.605871      3.488807      5.550524
  N      -4.546552      2.594524      5.676844
  C      -4.668359      1.394767      5.063878
  N      -5.642238      0.977805      4.293583
  C      -6.681717      1.853261      4.075002
  C      -7.739260      1.465694      3.225563
  C      -8.809146      2.315961      3.010338
  C      -8.862927      3.570043      3.650188
  C      -7.838634      3.966733      4.496799
  C      -6.722280      3.129420      4.707918
  C      -1.748443      1.856477      3.954131
  C      -1.523166      0.373194      3.852794
  C      -2.234287     -0.564263      3.188247
  C      -3.401631     -0.312832      2.349026
  N      -3.503828      0.878531      1.753685
  C      -4.599424      1.098826      0.988617
  N      -5.565885      0.255008      0.692874
  C      -5.489994     -0.972315      1.292686
  C      -6.526353     -1.911926      1.066494
  C      -6.521097     -3.121612      1.728937
  C      -5.481384     -3.440935      2.633580
  C      -4.447873     -2.554067      2.850754
  C      -4.418617     -1.309598      2.176342
  C      -3.861007      0.582524      8.000266
  C      -5.131783      1.201166      8.491060
  C      -6.405470      0.900589      8.158124
  C      -6.846745     -0.118067      7.210329
  N      -6.053819     -1.170216      6.966634
  C      -6.486918     -2.081685      6.064814
  N      -7.642961     -2.110792      5.429013
  C      -8.485532     -1.061394      5.674751
  C      -9.739800     -1.020104      5.017764
  C     -10.587231      0.049962      5.207408
  C     -10.210913      1.123097      6.048875
  C      -8.999946      1.102875      6.708116
  C      -8.118618      0.003915      6.554968
  H      -3.659429      6.487357      7.756105
  H      -4.085652      5.515598      9.197394
  H      -4.539441      3.501096      7.781727
  H      -6.022939      5.561634      6.117375
  H      -3.837838      0.703611      5.205775
  H      -7.687715      0.484411      2.753899
  H      -9.622674      2.006913      2.351924
  H      -9.717986      4.228081      3.486812
  H      -7.895005      4.929931      5.006129
  H      -1.174451      2.364107      3.152521
  H      -2.788039      2.128620      3.727332
  H      -0.700820      0.019443      4.482670
  H      -1.945781     -1.607360      3.329874
  H      -4.672036      2.103403      0.558535
  H      -7.329135     -1.633615      0.382278
  H      -7.331912     -3.834432      1.570123
  H      -5.509516     -4.388246      3.173840
  H      -3.668497     -2.797230      3.571945
  H      -3.563875     -0.175799      8.752323
  H      -4.051441     -0.017164      7.094465
  H      -4.983886      2.008519      9.217226
  H      -7.192303      1.504546      8.613200
  H      -5.788264     -2.898396      5.847898
  H      -9.994761     -1.848280      4.354994
  H     -11.548716      0.082237      4.692240
  H     -10.877224      1.978517      6.165796
  H      -8.712619      1.949615      7.330607
  N      -2.653354      4.455784      5.219027
  N      -3.044138      4.759181      4.100857
  H      -2.673625      5.688552      3.797850
92
Coordinates from ORCA-job orca E -6254.826451730976
  N      -2.415030      4.771139      8.057982
  Mo     -2.616579      3.261826      6.705377
  N      -2.796474      1.569403      7.882408
  C      -1.508350      1.025770      8.275471
  C      -0.616062      2.157239      8.745844
  N      -0.466834      3.162860      7.655343
  C      -0.089608      4.490669      8.211343
  C      -1.301946      5.081854      8.902213
  C       0.567013      2.698416      6.679297
  C       0.009041      2.794792      5.280547
  N      -1.342021      2.274697      5.303309
  H      -1.170211      6.176917      9.003994
  H      -1.412496      4.685753      9.936984
  H       0.190928      5.123375      7.357621
  H       0.782239      4.384097      8.879835
  H       0.642150      2.198662      4.596724
  H       0.046457      3.841511      4.903029
  H       0.807121      1.651026      6.903898
  H       1.484166      3.292984      6.807875
  H      -1.621199      0.306223      9.106686
  H      -1.018843      0.480668      7.439600
  H      -1.092937      2.647561      9.604132
  H       0.382201      1.801521      9.053075
  C      -3.655957      5.490805      8.124124
  C      -4.452020      4.530239      7.300435
  C      -5.443558      4.653271      6.308481
  C      -5.598358      3.489958      5.554987
  N      -4.562585      2.570201      5.692290
  C      -4.707089      1.367574      5.088095
  N      -5.683279      0.971171      4.308354
  C      -6.696364      1.875396      4.072753
  C      -7.747814      1.513756      3.205910
  C      -8.789785      2.392439      2.966045
  C      -8.818328      3.650977      3.596862
  C      -7.797298      4.024206      4.457586
  C      -6.710519      3.155956      4.696680
  C      -1.762356      1.886932      3.954654
  C      -1.522551      0.411505      3.808072
  C      -2.254557     -0.511340      3.146895
  C      -3.448711     -0.255895      2.347536
  N      -3.581236      0.939430      1.764862
  C      -4.705728      1.154300      1.039363
  N      -5.681230      0.306316      0.781034
  C      -5.577157     -0.922054      1.372824
  C      -6.618662     -1.864179      1.186507
  C      -6.578187     -3.079145      1.837534
  C      -5.497253     -3.401018      2.690206
  C      -4.460146     -2.509678      2.870894
  C      -4.466693     -1.258626      2.207099
  C      -3.875187      0.601109      8.034270
  C      -5.162404      1.214283      8.487699
  C      -6.424824      0.888662      8.134718
  C      -6.832763     -0.151246      7.194287
  N      -6.016521     -1.190585      6.979725
  C      -6.413073     -2.122438      6.082545
  N      -7.556040     -2.184797      5.424385
  C      -8.423455     -1.150376      5.641239
  C      -9.667295     -1.146831      4.963432
  C     -10.544181     -0.095478      5.126947
  C     -10.208636      0.994514      5.961959
  C      -9.007237      1.012351      6.639638
  C      -8.096002     -0.065676      6.514852
  H      -3.602313      6.509721      7.688270
  H      -4.042907      5.595424      9.163749
  H      -4.527417      3.544213      7.821404
  H      -6.000065      5.566496      6.103785
  H      -3.890617      0.662037      5.248994
  H      -7.713947      0.529828      2.737638
  H      -9.599503      2.103040      2.294131
  H      -9.650238      4.332626      3.411510
  H      -7.831691      4.993731      4.956180
  H      -1.202911      2.433279      3.167298
  H      -2.808590      2.143332      3.748300
  H      -0.671155      0.043418      4.390064
  H      -1.953465     -1.555329      3.252107
  H      -4.802230      2.157820      0.611446
  H      -7.452061     -1.584056      0.540638
  H      -7.392255     -3.794337      1.708602
  H      -5.495588     -4.354362      3.220585
  H      -3.646255     -2.756527      3.552416
  H      -3.588584     -0.137386      8.810318
  H      -4.045673     -0.018670      7.137245
  H      -5.039825      2.031252      9.207867
  H      -7.230431      1.484452      8.567183
  H      -5.694586     -2.928089      5.894750
  H      -9.892630     -1.988524      4.306985
  H     -11.497566     -0.092535      4.595810
  H     -10.898528      1.833815      6.058742
  H      -8.748319      1.870428      7.259414
  N      -2.632550      4.450937      5.217936
  N      -3.015351      4.739004      4.092945
  H      -2.628230      5.657281      3.775317
92
Coordinates from ORCA-job orca E -6254.827504806366
  N      -2.407890      4.766894      8.050503
  Mo     -2.634991      3.256259      6.699780
  N      -2.826484      1.568853      7.886519
  C      -1.542519      1.010682      8.280707
  C      -0.641301      2.134365      8.752571
  N      -0.482260      3.130554      7.656619
  C      -0.086492      4.458518      8.201195
  C      -1.289288      5.070002      8.890209
  C       0.544329      2.644488      6.683482
  C      -0.004815      2.766654      5.284568
  N      -1.369281      2.276457      5.288275
  H      -1.145316      6.164038      8.983013
  H      -1.402191      4.681504      9.927798
  H       0.198293      5.080995      7.341498
  H       0.786664      4.345542      8.866924
  H       0.619146      2.164627      4.597262
  H       0.055679      3.815357      4.916846
  H       0.754294      1.589321      6.900074
  H       1.477332      3.212041      6.821663
  H      -1.662339      0.290826      9.110573
  H      -1.057250      0.461588      7.444089
  H      -1.116458      2.632704      9.607281
  H       0.352527      1.770553      9.064956
  C      -3.635860      5.508941      8.107529
  C      -4.449082      4.540990      7.309588
  C      -5.452542      4.655145      6.324581
  C      -5.587558      3.493196      5.566338
  N      -4.525262      2.587827      5.677706
  C      -4.656500      1.387338      5.058713
  N      -5.646190      0.981329      4.296817
  C      -6.681093      1.868725      4.089632
  C      -7.745004      1.495199      3.243491
  C      -8.807073      2.358800      3.031490
  C      -8.842018      3.611185      3.671018
  C      -7.809072      3.993203      4.513891
  C      -6.704926      3.141808      4.723495
  C      -1.771369      1.919442      3.923551
  C      -1.484318      0.454863      3.744246
  C      -2.199044     -0.482893      3.088996
  C      -3.401942     -0.249037      2.298532
  N      -3.545529      0.934337      1.695598
  C      -4.668949      1.124479      0.961399
  N      -5.636546      0.259488      0.716280
  C      -5.520035     -0.956909      1.329478
  C      -6.550107     -1.913872      1.159159
  C      -6.494314     -3.118869      1.828487
  C      -5.409361     -3.414615      2.684466
  C      -4.382965     -2.506676      2.851574
  C      -4.406781     -1.265614      2.170135
  C      -3.912393      0.610819      8.049541
  C      -5.192529      1.236182      8.501080
  C      -6.460960      0.920384      8.154735
  C      -6.879000     -0.111970      7.212635
  N      -6.058526     -1.144397      6.983529
  C      -6.453132     -2.067939      6.077933
  N      -7.597176     -2.130395      5.423068
  C      -8.471322     -1.106682      5.656731
  C      -9.716088     -1.105972      4.980467
  C     -10.601819     -0.063655      5.157137
  C     -10.273635      1.018192      6.004528
  C      -9.070839      1.037893      6.682015
  C      -8.149548     -0.029452      6.542387
  H      -3.566694      6.515309      7.645465
  H      -4.013122      5.646542      9.146328
  H      -4.531664      3.572775      7.856310
  H      -6.024178      5.561551      6.130675
  H      -3.824168      0.693084      5.192703
  H      -7.704915      0.515381      2.768548
  H      -9.626319      2.060256      2.375262
  H      -9.687702      4.281714      3.508581
  H      -7.847799      4.958585      5.020746
  H      -1.218882      2.503782      3.158624
  H      -2.821647      2.150731      3.718551
  H      -0.610204      0.109778      4.307184
  H      -1.869686     -1.519282      3.186713
  H      -4.771016      2.117254      0.511357
  H      -7.387144     -1.653718      0.509512
  H      -7.300031     -3.845551      1.711886
  H      -5.396152     -4.360492      3.228046
  H      -3.566464     -2.731554      3.539005
  H      -3.629781     -0.117392      8.838717
  H      -4.087598     -0.022805      7.163119
  H      -5.061024      2.056247      9.216197
  H      -7.257273      1.524538      8.591353
  H      -5.728377     -2.862529      5.874084
  H      -9.933872     -1.942876      4.315373
  H     -11.556353     -0.062425      4.627513
  H     -10.970549      1.850695      6.112877
  H      -8.822361      1.892958      7.309996
  N      -2.635949      4.460518      5.218991
  N      -3.009880      4.754652      4.094163
  H      -2.605972      5.665907      3.773739
92
Coordinates from ORCA-job orca E -6254.828407174547
  N      -2.401732      4.759823      8.037820
  Mo     -2.636272      3.247668      6.694262
  N      -2.835915      1.557917      7.878473
  C      -1.556790      0.993859      8.281407
  C      -0.653251      2.113699      8.760633
  N      -0.483109      3.103548      7.661595
  C      -0.082017      4.433548      8.193663
  C      -1.281230      5.058662      8.876184
  C       0.536908      2.603502      6.690178
  C      -0.000773      2.751257      5.289457
  N      -1.373289      2.284469      5.275391
  H      -1.128075      6.151700      8.963342
  H      -1.398811      4.675613      9.915087
  H       0.207541      5.046192      7.328514
  H       0.788860      4.322684      8.862865
  H       0.618844      2.149389      4.597834
  H       0.075684      3.803412      4.934733
  H       0.719058      1.541324      6.895657
  H       1.483624      3.145476      6.839180
  H      -1.684966      0.270156      9.106529
  H      -1.067831      0.446653      7.445821
  H      -1.131541      2.615911      9.611356
  H       0.336641      1.744847      9.080645
  C      -3.625261      5.509039      8.084383
  C      -4.444482      4.530136      7.303419
  C      -5.463786      4.640401      6.332636
  C      -5.603771      3.484602      5.573420
  N      -4.542867      2.579943      5.688464
  C      -4.665346      1.378107      5.071484
  N      -5.652444      0.968687      4.308498
  C      -6.689703      1.854004      4.100132
  C      -7.750548      1.472524      3.253382
  C      -8.816168      2.330847      3.035178
  C      -8.856077      3.586352      3.668291
  C      -7.825152      3.975931      4.510906
  C      -6.719949      3.129605      4.728214
  C      -1.766888      1.957212      3.900244
  C      -1.425960      0.509421      3.681068
  C      -2.136844     -0.438050      3.036691
  C      -3.365358     -0.222855      2.280248
  N      -3.539431      0.959846      1.686074
  C      -4.680061      1.135920      0.975554
  N      -5.642047      0.259033      0.753296
  C      -5.495974     -0.956229      1.362405
  C      -6.519876     -1.923735      1.218375
  C      -6.430465     -3.131252      1.879573
  C      -5.317244     -3.417931      2.701929
  C      -4.298607     -2.497201      2.846449
  C      -4.357775     -1.253249      2.173190
  C      -3.929676      0.606792      8.039260
  C      -5.206698      1.234753      8.494872
  C      -6.477308      0.926736      8.149136
  C      -6.908037     -0.101520      7.207831
  N      -6.097159     -1.139790      6.972072
  C      -6.505139     -2.058748      6.066793
  N      -7.653066     -2.110404      5.419228
  C      -8.518051     -1.080184      5.658830
  C      -9.766424     -1.069101      4.989654
  C     -10.643488     -0.021445      5.174055
  C     -10.303667      1.055360      6.024070
  C      -9.097321      1.064649      6.694946
  C      -8.183404     -0.008154      6.546002
  H      -3.551744      6.503749      7.598297
  H      -3.998288      5.672482      9.120766
  H      -4.530829      3.574562      7.869673
  H      -6.050589      5.541536      6.156984
  H      -3.829578      0.689111      5.215883
  H      -7.703932      0.490990      2.782192
  H      -9.633207      2.026072      2.378996
  H      -9.702834      4.254191      3.500182
  H      -7.867230      4.944923      5.010820
  H      -1.239174      2.589274      3.155481
  H      -2.827738      2.146671      3.709539
  H      -0.518736      0.182779      4.200629
  H      -1.776736     -1.467150      3.103108
  H      -4.803311      2.125280      0.523812
  H      -7.378045     -1.670223      0.594138
  H      -7.230915     -3.866584      1.783171
  H      -5.275431     -4.367599      3.237459
  H      -3.461090     -2.716532      3.510212
  H      -3.649825     -0.121873      8.829344
  H      -4.107436     -0.024534      7.151836
  H      -5.071628      2.049791      9.215021
  H      -7.268578      1.533946      8.590528
  H      -5.787784     -2.858001      5.854467
  H      -9.993851     -1.902373      4.323232
  H     -11.600026     -0.011500      4.648178
  H     -10.994579      1.891806      6.139181
  H      -8.840621      1.915312      7.325539
  N      -2.635774      4.458249      5.211150
  N      -3.009316      4.754628      4.087684
  H      -2.589005      5.656931      3.761622
92
Coordinates from ORCA-job orca E -6254.828968171796
  N      -2.371251      4.772045      8.036399
  Mo     -2.635766      3.258184      6.705436
  N      -2.854162      1.570955      7.894982
  C      -1.583797      0.994658      8.305052
  C      -0.665501      2.105872      8.776079
  N      -0.478815      3.080825      7.667585
  C      -0.053795      4.409095      8.177431
  C      -1.237539      5.062482      8.859954
  C       0.520565      2.551956      6.692753
  C      -0.012304      2.722939      5.292446
  N      -1.395966      2.290167      5.273937
  H      -1.064107      6.153653      8.932995
  H      -1.353911      4.695439      9.904608
  H       0.242741      5.004770      7.302736
  H       0.818371      4.296662      8.845345
  H       0.594569      2.114030      4.596481
  H       0.089500      3.776217      4.946533
  H       0.663589      1.482770      6.891885
  H       1.486400      3.059285      6.841941
  H      -1.721968      0.277969      9.134609
  H      -1.099243      0.433279      7.477150
  H      -1.137480      2.624393      9.620251
  H       0.317673      1.723881      9.101989
  C      -3.578350      5.547294      8.071427
  C      -4.412120      4.559404      7.316718
  C      -5.439890      4.667318      6.349961
  C      -5.590391      3.508776      5.605312
  N      -4.534921      2.601424      5.723981
  C      -4.658089      1.398171      5.113416
  N      -5.639138      0.989242      4.343493
  C      -6.675711      1.876124      4.133072
  C      -7.735911      1.493969      3.285607
  C      -8.801048      2.351177      3.063509
  C      -8.841387      3.608772      3.691851
  C      -7.812234      3.999531      4.536324
  C      -6.708322      3.152536      4.759973
  C      -1.793190      1.984642      3.897233
  C      -1.425069      0.548025      3.650209
  C      -2.137457     -0.402217      3.009951
  C      -3.383325     -0.199737      2.273576
  N      -3.579358      0.982984      1.686295
  C      -4.728537      1.144137      0.987005
  N      -5.679352      0.255705      0.769355
  C      -5.514505     -0.956328      1.379015
  C      -6.530675     -1.933895      1.246581
  C      -6.423597     -3.138665      1.908904
  C      -5.297416     -3.415164      2.717331
  C      -4.285299     -2.485802      2.849484
  C      -4.365244     -1.241390      2.178958
  C      -3.957103      0.628831      8.041978
  C      -5.243363      1.266437      8.455921
  C      -6.503979      0.941018      8.095308
  C      -6.915903     -0.113436      7.172863
  N      -6.097617     -1.151068      6.962509
  C      -6.495482     -2.091242      6.074095
  N      -7.640903     -2.162441      5.421879
  C      -8.513574     -1.132929      5.639017
  C      -9.762044     -1.142924      4.969794
  C     -10.646352     -0.098118      5.134845
  C     -10.313991      0.997198      5.963806
  C      -9.107328      1.028352      6.632044
  C      -8.187308     -0.041596      6.504601
  H      -3.487704      6.525380      7.555293
  H      -3.944876      5.749547      9.103514
  H      -4.508992      3.625705      7.916191
  H      -6.033851      5.563907      6.175650
  H      -3.818878      0.715269      5.264134
  H      -7.688327      0.511324      2.817297
  H      -9.617415      2.044553      2.407386
  H      -9.687273      4.276673      3.519888
  H      -7.854897      4.970384      5.032428
  H      -1.290879      2.648928      3.162118
  H      -2.861179      2.145653      3.725651
  H      -0.501948      0.224169      4.141659
  H      -1.762608     -1.427574      3.050851
  H      -4.869975      2.132856      0.539624
  H      -7.398299     -1.689266      0.631893
  H      -7.218409     -3.881337      1.822962
  H      -5.237914     -4.365623      3.249811
  H      -3.434792     -2.701302      3.496842
  H      -3.700056     -0.090328      8.847415
  H      -4.116490     -0.011977      7.158918
  H      -5.127110      2.093630      9.165242
  H      -7.308656      1.550368      8.509840
  H      -5.773187     -2.892078      5.883277
  H      -9.986181     -1.989937      4.319779
  H     -11.603451     -0.104973      4.610246
  H     -11.011296      1.830203      6.063265
  H      -8.853751      1.891437      7.247145
  N      -2.626705      4.470664      5.218870
  N      -3.009311      4.771423      4.100282
  H      -2.575709      5.663956      3.766750
92
Coordinates from ORCA-job orca E -6254.829387323176
  N      -2.374021      4.755567      8.018540
  Mo     -2.636022      3.238615      6.696859
  N      -2.860602      1.550331      7.883733
  C      -1.599523      0.972991      8.315900
  C      -0.682570      2.085135      8.787452
  N      -0.486275      3.052539      7.675292
  C      -0.059720      4.383532      8.173517
  C      -1.243232      5.047487      8.845584
  C       0.511392      2.516348      6.704303
  C      -0.005199      2.712236      5.301803
  N      -1.392491      2.289107      5.259344
  H      -1.065037      6.138089      8.913288
  H      -1.367282      4.686247      9.891133
  H       0.241982      4.969583      7.294198
  H       0.809545      4.277478      8.846610
  H       0.608069      2.112455      4.603856
  H       0.106450      3.769967      4.973300
  H       0.630122      1.441832      6.890016
  H       1.486008      3.001683      6.869400
  H      -1.751241      0.263297      9.149079
  H      -1.106981      0.400683      7.500671
  H      -1.160321      2.611102      9.623562
  H       0.296944      1.702890      9.124471
  C      -3.582134      5.529688      8.040250
  C      -4.407621      4.528247      7.292856
  C      -5.446614      4.641608      6.333514
  C      -5.597927      3.489276      5.584271
  N      -4.537901      2.583194      5.689300
  C      -4.661442      1.382071      5.076047
  N      -5.649445      0.970619      4.315758
  C      -6.690817      1.854268      4.118772
  C      -7.759087      1.469029      3.281841
  C      -8.829967      2.322384      3.071517
  C      -8.869108      3.578593      3.702522
  C      -7.832260      3.971019      4.537595
  C      -6.723061      3.129181      4.747372
  C      -1.774572      2.014770      3.872011
  C      -1.364594      0.594569      3.587447
  C      -2.069769     -0.364047      2.951545
  C      -3.336552     -0.174710      2.244569
  N      -3.552270      1.005286      1.659423
  C      -4.716292      1.159090      0.983947
  N      -5.669033      0.266533      0.793336
  C      -5.486106     -0.940564      1.407642
  C      -6.504175     -1.920314      1.309903
  C      -6.377540     -3.120296      1.977856
  C      -5.228472     -3.390305      2.756344
  C      -4.214029     -2.458795      2.854192
  C      -4.315509     -1.219213      2.178698
  C      -3.972847      0.618385      8.033120
  C      -5.248763      1.262830      8.465833
  C      -6.514050      0.949183      8.111584
  C      -6.937173     -0.098805      7.187126
  N      -6.124840     -1.140154      6.970778
  C      -6.529753     -2.074752      6.079406
  N      -7.674972     -2.134276      5.426609
  C      -8.541483     -1.100014      5.648226
  C      -9.788962     -1.098585      4.977505
  C     -10.667420     -0.050147      5.148988
  C     -10.329744      1.037444      5.986451
  C      -9.123856      1.057221      6.656389
  C      -8.209405     -0.016273      6.521167
  H      -3.488215      6.496311      7.502955
  H      -3.951880      5.754438      9.066226
  H      -4.512085      3.605600      7.906939
  H      -6.057230      5.531489      6.185755
  H      -3.820820      0.700571      5.222528
  H      -7.710454      0.486910      2.812002
  H      -9.651995      2.013073      2.423768
  H      -9.719109      4.243972      3.541732
  H      -7.874598      4.940875      5.036053
  H      -1.291536      2.719120      3.161643
  H      -2.847814      2.141887      3.707157
  H      -0.421652      0.287262      4.049781
  H      -1.676090     -1.383386      2.969308
  H      -4.869006      2.145150      0.533716
  H      -7.389165     -1.680674      0.718490
  H      -7.174167     -3.863789      1.921298
  H      -5.151568     -4.338085      3.291474
  H      -3.345632     -2.668828      3.479297
  H      -3.712047     -0.107980      8.830761
  H      -4.147161     -0.013385      7.147276
  H      -5.121279      2.084324      9.179692
  H      -7.311550      1.562684      8.533628
  H      -5.814501     -2.881963      5.887266
  H     -10.016857     -1.939882      4.321451
  H     -11.623856     -0.047623      4.623156
  H     -11.022708      1.873309      6.091419
  H      -8.868478      1.915574      7.277050
  N      -2.633986      4.455869      5.206235
  N      -3.024991      4.761505      4.093587
  H      -2.587794      5.650513      3.754734
92
Coordinates from ORCA-job orca E -6254.829698266381
  N      -2.375048      4.762532      8.006688
  Mo     -2.635602      3.233783      6.701952
  N      -2.863463      1.558214      7.902529
  C      -1.607231      0.984813      8.356053
  C      -0.689728      2.103404      8.810428
  N      -0.490522      3.054323      7.685158
  C      -0.060211      4.391756      8.165564
  C      -1.242831      5.068647      8.827308
  C       0.504275      2.501513      6.721105
  C      -0.003649      2.701009      5.316504
  N      -1.393326      2.280418      5.265370
  H      -1.063639      6.160087      8.876332
  H      -1.365981      4.725844      9.879165
  H       0.244725      4.964251      7.278586
  H       0.808303      4.293114      8.840899
  H       0.613838      2.103658      4.620981
  H       0.111824      3.759131      4.991408
  H       0.606932      1.425647      6.910411
  H       1.485214      2.972978      6.890573
  H      -1.767333      0.295959      9.204979
  H      -1.111431      0.388648      7.559610
  H      -1.169754      2.643898      9.635725
  H       0.288328      1.726104      9.156695
  C      -3.581171      5.541569      8.007641
  C      -4.402013      4.522002      7.278615
  C      -5.448157      4.616323      6.319235
  C      -5.583910      3.451078      5.584438
  N      -4.519956      2.547915      5.708487
  C      -4.633152      1.343305      5.099145
  N      -5.612925      0.922721      4.331101
  C      -6.655936      1.800857      4.117053
  C      -7.712362      1.411183      3.267547
  C      -8.783225      2.260839      3.041970
  C      -8.835211      3.517226      3.670441
  C      -7.808874      3.914993      4.515974
  C      -6.698567      3.077740      4.739265
  C      -1.767437      2.008349      3.874101
  C      -1.369923      0.586358      3.581468
  C      -2.077839     -0.357016      2.927530
  C      -3.337217     -0.146260      2.212843
  N      -3.540679      1.040341      1.634382
  C      -4.696352      1.204400      0.946142
  N      -5.648073      0.314595      0.729450
  C      -5.478383     -0.897323      1.337015
  C      -6.495477     -1.875375      1.214295
  C      -6.382565     -3.079822      1.876700
  C      -5.247805     -3.357568      2.672537
  C      -4.232607     -2.429246      2.792915
  C      -4.320679     -1.184431      2.124543
  C      -3.975358      0.626891      8.061063
  C      -5.249269      1.276563      8.493947
  C      -6.519134      0.964024      8.150679
  C      -6.952340     -0.084771      7.231986
  N      -6.144095     -1.129521      7.017418
  C      -6.554799     -2.068484      6.134565
  N      -7.702289     -2.129876      5.485132
  C      -8.566082     -1.094031      5.706872
  C      -9.817653     -1.096616      5.043991
  C     -10.698135     -0.049387      5.219480
  C     -10.357347      1.039796      6.052038
  C      -9.146090      1.064421      6.713697
  C      -8.229461     -0.006315      6.574369
  H      -3.479879      6.493509      7.445816
  H      -3.953482      5.793871      9.025707
  H      -4.509234      3.616099      7.915610
  H      -6.071371      5.495988      6.168174
  H      -3.793839      0.662168      5.257656
  H      -7.655311      0.427786      2.801257
  H      -9.596210      1.947215      2.384851
  H      -9.685614      4.179340      3.498490
  H      -7.860113      4.885707      5.011536
  H      -1.278863      2.714878      3.170153
  H      -2.839536      2.140815      3.707345
  H      -0.435693      0.263439      4.051051
  H      -1.694141     -1.380137      2.935930
  H      -4.840342      2.196800      0.506735
  H      -7.369768     -1.630934      0.609080
  H      -7.179608     -3.821373      1.802554
  H      -5.182589     -4.308593      3.203434
  H      -3.373149     -2.643802      3.429429
  H      -3.712239     -0.094277      8.862931
  H      -4.153006     -0.010857      7.180035
  H      -5.116329      2.104093      9.199653
  H      -7.310484      1.583534      8.574677
  H      -5.840797     -2.876404      5.945194
  H     -10.048178     -1.940556      4.392250
  H     -11.658875     -0.050229      4.701314
  H     -11.051617      1.874490      6.159726
  H      -8.889110      1.925918      7.329295
  N      -2.635285      4.447078      5.203752
  N      -3.032586      4.746094      4.092327
  H      -2.591695      5.628438      3.739940
92
Coordinates from ORCA-job orca E -6254.829906543547
  N      -2.346827      4.771817      8.007216
  Mo     -2.624710      3.240783      6.707367
  N      -2.873683      1.571122      7.908648
  C      -1.629847      0.991814      8.385575
  C      -0.703030      2.105594      8.829344
  N      -0.490640      3.038596      7.693222
  C      -0.036359      4.374199      8.161878
  C      -1.208376      5.074538      8.821437
  C       0.497055      2.460198      6.736448
  C       0.002791      2.677784      5.330221
  N      -1.393448      2.276573      5.264205
  H      -1.016578      6.164337      8.855666
  H      -1.330179      4.745933      9.878063
  H       0.273230      4.935162      7.269255
  H       0.833532      4.265499      8.833426
  H       0.618141      2.076992      4.635403
  H       0.136257      3.735775      5.012791
  H       0.571340      1.381380      6.924619
  H       1.488739      2.904771      6.915494
  H      -1.808205      0.323548      9.247375
  H      -1.134007      0.370433      7.607827
  H      -1.181824      2.662959      9.644415
  H       0.269995      1.724087      9.184570
  C      -3.540539      5.572921      7.987548
  C      -4.375187      4.550819      7.275319
  C      -5.430635      4.647813      6.319378
  C      -5.579175      3.480980      5.589088
  N      -4.515123      2.574430      5.703606
  C      -4.635107      1.374555      5.085141
  N      -5.621750      0.957140      4.326251
  C      -6.668142      1.834622      4.125528
  C      -7.738860      1.444410      3.294669
  C      -8.812484      2.294641      3.086458
  C      -8.853831      3.551442      3.715395
  C      -7.814900      3.948063      4.546378
  C      -6.702269      3.109343      4.753059
  C      -1.763262      2.019392      3.867674
  C      -1.377519      0.596249      3.565887
  C      -2.085944     -0.341846      2.904652
  C      -3.350249     -0.130260      2.200819
  N      -3.563174      1.055954      1.622707
  C      -4.725249      1.216811      0.943237
  N      -5.674536      0.323121      0.733183
  C      -5.494262     -0.890022      1.335907
  C      -6.508337     -1.872280      1.220828
  C      -6.387473     -3.074805      1.886174
  C      -5.246409     -3.347439      2.674793
  C      -4.232453     -2.416802      2.783497
  C      -4.329621     -1.172475      2.114839
  C      -3.990393      0.642344      8.054820
  C      -5.270850      1.296842      8.460378
  C      -6.537736      0.970883      8.116209
  C      -6.958590     -0.103770      7.223645
  N      -6.145218     -1.152910      7.047465
  C      -6.545138     -2.118603      6.188986
  N      -7.688217     -2.204895      5.535166
  C      -8.558620     -1.167744      5.721641
  C      -9.803444     -1.192755      5.046660
  C     -10.684693     -0.139364      5.177130
  C     -10.351267      0.978267      5.974400
  C      -9.146913      1.024870      6.647803
  C      -8.230200     -0.050110      6.553784
  H      -3.417530      6.510101      7.405094
  H      -3.910564      5.855414      8.997857
  H      -4.496143      3.657971      7.932053
  H      -6.051073      5.530322      6.175603
  H      -3.792354      0.691128      5.218601
  H      -7.692252      0.460221      2.829616
  H      -9.635494      1.981027      2.442021
  H      -9.706777      4.213715      3.557726
  H      -7.859535      4.917048      5.046014
  H      -1.267446      2.725764      3.169873
  H      -2.834528      2.164137      3.700345
  H      -0.446709      0.266842      4.038166
  H      -1.699977     -1.363750      2.907422
  H      -4.875213      2.208728      0.503517
  H      -7.387267     -1.632515      0.620693
  H      -7.182806     -3.818870      1.819811
  H      -5.175543     -4.296260      3.208785
  H      -3.366876     -2.626880      3.412407
  H      -3.745733     -0.072740      8.867704
  H      -4.153386     -0.003921      7.177025
  H      -5.146845      2.144165      9.143691
  H      -7.332517      1.601625      8.515820
  H      -5.825066     -2.927287      6.026506
  H     -10.026292     -2.058573      4.421594
  H     -11.640638     -0.158445      4.650493
  H     -11.045704      1.816729      6.046318
  H      -8.897267      1.908104      7.234607
  N      -2.605944      4.462261      5.211457
  N      -3.004925      4.770725      4.103767
  H      -2.550989      5.646766      3.750842
92
Coordinates from ORCA-job orca E -6254.830093194698
  N      -2.342777      4.781870      7.992013
  Mo     -2.620845      3.233557      6.714740
  N      -2.873582      1.578725      7.933743
  C      -1.633497      1.010269      8.435572
  C      -0.705589      2.131723      8.856658
  N      -0.491287      3.042231      7.701915
  C      -0.031511      4.384437      8.143611
  C      -1.199497      5.100764      8.792970
  C       0.490490      2.442490      6.752922
  C       0.003558      2.654868      5.343672
  N      -1.393202      2.257222      5.274185
  H      -1.005824      6.190618      8.803151
  H      -1.317008      4.795934      9.856857
  H       0.278422      4.927223      7.239882
  H       0.839291      4.285418      8.815302
  H       0.620766      2.050018      4.653670
  H       0.140857      3.711470      5.022801
  H       0.547200      1.364502      6.950198
  H       1.488725      2.873188      6.931401
  H      -1.819558      0.367034      9.314798
  H      -1.133514      0.363873      7.680917
  H      -1.183887      2.705591      9.660498
  H       0.266976      1.755811      9.219483
  C      -3.535144      5.583677      7.957445
  C      -4.365978      4.548808      7.259267
  C      -5.426570      4.636240      6.306557
  C      -5.568895      3.465120      5.590139
  N      -4.496108      2.572969      5.717471
  C      -4.602941      1.363029      5.119172
  N      -5.585931      0.921665      4.369278
  C      -6.643329      1.784238      4.156840
  C      -7.709623      1.369492      3.332672
  C      -8.788861      2.207322      3.105041
  C      -8.839669      3.477459      3.705987
  C      -7.804976      3.899132      4.529852
  C      -6.687421      3.072079      4.757067
  C      -1.757607      2.000119      3.877698
  C      -1.389393      0.574247      3.575374
  C      -2.103931     -0.345779      2.895355
  C      -3.350704     -0.105776      2.169415
  N      -3.526623      1.085157      1.589392
  C      -4.679179      1.276359      0.901628
  N      -5.654180      0.411463      0.692635
  C      -5.515483     -0.802830      1.304211
  C      -6.563355     -1.750049      1.197167
  C      -6.486238     -2.948565      1.875492
  C      -5.356736     -3.253146      2.669470
  C      -4.311326     -2.357676      2.770945
  C      -4.362784     -1.117836      2.088107
  C      -3.991557      0.649738      8.077790
  C      -5.276493      1.305113      8.468198
  C      -6.537983      0.971081      8.116004
  C      -6.944594     -0.114714      7.229951
  N      -6.124920     -1.161552      7.071119
  C      -6.513648     -2.137060      6.218376
  N      -7.649394     -2.231840      5.551538
  C      -8.523457     -1.193633      5.716566
  C      -9.765518     -1.231874      5.037001
  C     -10.655783     -0.185487      5.159320
  C     -10.334640      0.938739      5.952373
  C      -9.132582      0.999163      6.628219
  C      -8.208408     -0.070477      6.545661
  H      -3.407927      6.508081      7.356342
  H      -3.907981      5.886417      8.960798
  H      -4.495088      3.671119      7.933521
  H      -6.057622      5.511753      6.164287
  H      -3.752689      0.691483      5.265332
  H      -7.654761      0.376379      2.887235
  H      -9.608193      1.874422      2.465549
  H      -9.696917      4.130162      3.532354
  H      -7.857213      4.878235      5.008331
  H      -1.249407      2.700212      3.182129
  H      -2.826662      2.156933      3.703949
  H      -0.470948      0.224668      4.058151
  H      -1.739745     -1.375461      2.898966
  H      -4.797194      2.269708      0.454923
  H      -7.432475     -1.485967      0.592827
  H      -7.306736     -3.665380      1.814135
  H      -5.320250     -4.197926      3.213974
  H      -3.454339     -2.591559      3.402901
  H      -3.753009     -0.065190      8.891747
  H      -4.148565      0.002548      7.199757
  H      -5.161203      2.156544      9.147788
  H      -7.340231      1.600549      8.503577
  H      -5.796129     -2.953711      6.083602
  H      -9.980320     -2.103159      4.416683
  H     -11.609389     -0.214893      4.629094
  H     -11.036250      1.771555      6.017789
  H      -8.891502      1.886201      7.213114
  N      -2.608326      4.438487      5.201390
  N      -3.020977      4.736009      4.095824
  H      -2.568496      5.606104      3.727171
92
Coordinates from ORCA-job orca E -6254.830272200816
  N      -2.346090      4.781588      7.990742
  Mo     -2.623491      3.228576      6.719227
  N      -2.875864      1.578067      7.945567
  C      -1.636267      1.017441      8.458638
  C      -0.709151      2.143842      8.868257
  N      -0.494944      3.042941      7.703852
  C      -0.031932      4.388626      8.128492
  C      -1.196009      5.112649      8.776871
  C       0.481150      2.430829      6.756745
  C      -0.002396      2.645111      5.346091
  N      -1.400085      2.253252      5.275494
  H      -1.003947      6.202819      8.770557
  H      -1.305388      4.823109      9.845592
  H       0.274146      4.921575      7.217586
  H       0.842161      4.295593      8.796772
  H       0.612408      2.037595      4.655919
  H       0.139261      3.701655      5.026471
  H       0.523713      1.352857      6.955671
  H       1.484635      2.849871      6.934862
  H      -1.824805      0.386542      9.346462
  H      -1.134135      0.359890      7.715416
  H      -1.187138      2.724862      9.666839
  H       0.263532      1.771125      9.234478
  C      -3.538420      5.582754      7.949300
  C      -4.366035      4.539174      7.259202
  C      -5.425356      4.617233      6.303872
  C      -5.563920      3.446909      5.586763
  N      -4.498427      2.547941      5.725106
  C      -4.606351      1.334797      5.134434
  N      -5.585242      0.894191      4.379750
  C      -6.637079      1.761577      4.157235
  C      -7.699711      1.345973      3.329178
  C      -8.774167      2.186354      3.089050
  C      -8.823586      3.460425      3.681450
  C      -7.792902      3.883028      4.509915
  C      -6.680053      3.053361      4.749805
  C      -1.766717      2.001773      3.880556
  C      -1.386905      0.582201      3.567070
  C      -2.093849     -0.333685      2.874198
  C      -3.343353     -0.093005      2.153229
  N      -3.532874      1.109515      1.605459
  C      -4.686999      1.302757      0.921716
  N      -5.651206      0.432631      0.690564
  C      -5.498645     -0.794784      1.271792
  C      -6.536032     -1.750605      1.140767
  C      -6.446725     -2.963256      1.791195
  C      -5.314884     -3.273815      2.580043
  C      -4.279217     -2.370173      2.703048
  C      -4.343401     -1.115569      2.048806
  C      -3.994196      0.650066      8.095446
  C      -5.275809      1.312470      8.485523
  C      -6.539537      0.982535      8.140258
  C      -6.959187     -0.110866      7.268911
  N      -6.152090     -1.168606      7.120752
  C      -6.555592     -2.149835      6.281197
  N      -7.691129     -2.235080      5.612024
  C      -8.551105     -1.182827      5.764406
  C      -9.791587     -1.208755      5.081206
  C     -10.668789     -0.150882      5.194979
  C     -10.336162      0.973629      5.983447
  C      -9.135293      1.023014      6.661327
  C      -8.223155     -0.057995      6.585586
  H      -3.411602      6.500879      7.338894
  H      -3.912593      5.894607      8.949686
  H      -4.496869      3.672469      7.944188
  H      -6.061004      5.489654      6.159981
  H      -3.759209      0.662562      5.291788
  H      -7.646821      0.349261      2.891131
  H      -9.590766      1.852590      2.446504
  H      -9.676385      4.115952      3.496665
  H      -7.843347      4.866452      4.979985
  H      -1.263864      2.708900      3.187402
  H      -2.836885      2.153218      3.708253
  H      -0.464492      0.234266      4.043607
  H      -1.720188     -1.360139      2.858380
  H      -4.819522      2.305754      0.503861
  H      -7.407579     -1.481693      0.541865
  H      -7.259235     -3.687424      1.711608
  H      -5.269919     -4.229351      3.104713
  H      -3.421740     -2.608435      3.332821
  H      -3.753941     -0.062940      8.910079
  H      -4.154727      0.000696      7.219219
  H      -5.154476      2.169208      9.157407
  H      -7.336727      1.621320      8.523498
  H      -5.851223     -2.979863      6.158368
  H     -10.016921     -2.080853      4.465656
  H     -11.621402     -0.171596      4.662584
  H     -11.027707      1.815179      6.042770
  H      -8.882365      1.910526      7.240569
  N      -2.614250      4.432196      5.203262
  N      -3.033890      4.727035      4.099685
  H      -2.591828      5.601860      3.730409
92
Coordinates from ORCA-job orca E -6254.830400324534
  N      -2.340625      4.793678      7.985797
  Mo     -2.620910      3.227354      6.728832
  N      -2.880274      1.591920      7.972552
  C      -1.644415      1.040309      8.503568
  C      -0.716846      2.172928      8.894418
  N      -0.498229      3.047476      7.712451
  C      -0.024891      4.398512      8.110530
  C      -1.182022      5.140739      8.752520
  C       0.473102      2.408497      6.778118
  C      -0.002076      2.613011      5.363485
  N      -1.404029      2.236171      5.289482
  H      -0.988006      6.230122      8.717827
  H      -1.281113      4.877073      9.828974
  H       0.278340      4.913358      7.188460
  H       0.852610      4.310314      8.774856
  H       0.608029      1.991338      4.681778
  H       0.152247      3.664474      5.033544
  H       0.497328      1.332664      6.991195
  H       1.482254      2.813894      6.955753
  H      -1.839390      0.429623      9.404185
  H      -1.141223      0.365817      7.776724
  H      -1.195448      2.770581      9.680052
  H       0.254326      1.805619      9.269607
  C      -3.527925      5.601801      7.924024
  C      -4.360992      4.548829      7.253394
  C      -5.420505      4.613025      6.295648
  C      -5.560272      3.434989      5.589906
  N      -4.495771      2.534233      5.737215
  C      -4.602742      1.316108      5.155902
  N      -5.581139      0.870379      4.403467
  C      -6.629348      1.739457      4.167984
  C      -7.688399      1.318320      3.338646
  C      -8.758522      2.160048      3.082742
  C      -8.806815      3.439950      3.661856
  C      -7.780311      3.867091      4.493461
  C      -6.672541      3.036110      4.749838
  C      -1.770320      1.989779      3.892798
  C      -1.408648      0.565828      3.577742
  C      -2.118462     -0.334934      2.868191
  C      -3.352002     -0.071293      2.128535
  N      -3.506548      1.128999      1.564593
  C      -4.642437      1.338213      0.854029
  N      -5.618987      0.484635      0.612910
  C      -5.501676     -0.740528      1.207744
  C      -6.554423     -1.677381      1.063762
  C      -6.500228     -2.886818      1.724609
  C      -5.388700     -3.213227      2.535618
  C      -4.337601     -2.329128      2.669519
  C      -4.367151     -1.077394      2.007829
  C      -3.994865      0.660706      8.126473
  C      -5.280680      1.320044      8.507005
  C      -6.542388      0.978706      8.164954
  C      -6.952908     -0.124774      7.302861
  N      -6.136222     -1.176670      7.165203
  C      -6.530950     -2.169068      6.334415
  N      -7.662085     -2.267290      5.660268
  C      -8.531989     -1.222051      5.803059
  C      -9.766823     -1.260420      5.110112
  C     -10.653466     -0.209350      5.213457
  C     -10.336315      0.920655      6.000568
  C      -9.140594      0.982819      6.686556
  C      -8.217489     -0.089476      6.618808
  H      -3.392807      6.506144      7.294697
  H      -3.902621      5.936988      8.916615
  H      -4.497399      3.698629      7.957462
  H      -6.054697      5.484761      6.141267
  H      -3.757309      0.643472      5.322130
  H      -7.637614      0.316547      2.912186
  H      -9.572132      1.822612      2.438398
  H      -9.655310      4.097127      3.463586
  H      -7.829058      4.856211      4.951814
  H      -1.255196      2.689030      3.200208
  H      -2.836654      2.158022      3.715578
  H      -0.500879      0.201626      4.069639
  H      -1.760926     -1.367359      2.856922
  H      -4.743915      2.336826      0.416079
  H      -7.408954     -1.396505      0.446216
  H      -7.324577     -3.596204      1.634427
  H      -5.372429     -4.165059      3.068484
  H      -3.496225     -2.579176      3.316379
  H      -3.754724     -0.044167      8.948394
  H      -4.148467      0.002768      7.255380
  H      -5.164379      2.186362      9.167295
  H      -7.342982      1.617352      8.540686
  H      -5.819382     -2.993775      6.218732
  H      -9.980126     -2.137000      4.496644
  H     -11.602103     -0.240493      4.674417
  H     -11.035514      1.756428      6.052214
  H      -8.898999      1.875331      7.262708
  N      -2.604349      4.421390      5.202900
  N      -3.024889      4.708246      4.097762
  H      -2.562685      5.564748      3.710368
92
Coordinates from ORCA-job orca E -6254.830547128271
  N      -2.332587      4.805140      7.990013
  Mo     -2.614250      3.226970      6.745027
  N      -2.879227      1.609469      8.004620
  C      -1.648181      1.077804      8.569913
  C      -0.720587      2.222039      8.926788
  N      -0.501839      3.060286      7.717928
  C      -0.013467      4.418805      8.075083
  C      -1.157613      5.182696      8.716518
  C       0.460139      2.387256      6.796146
  C      -0.006307      2.580750      5.376513
  N      -1.412059      2.218107      5.303353
  H      -0.967448      6.270536      8.637351
  H      -1.231527      4.957961      9.803668
  H       0.276528      4.908368      7.135423
  H       0.874398      4.338598      8.726121
  H       0.597682      1.942169      4.705169
  H       0.160055      3.625663      5.032791
  H       0.456724      1.314392      7.025200
  H       1.477685      2.771532      6.973520
  H      -1.854007      0.504298      9.492411
  H      -1.141331      0.372987      7.874865
  H      -1.199715      2.843681      9.692971
  H       0.250651      1.866499      9.312666
  C      -3.518687      5.615165      7.910201
  C      -4.355257      4.551404      7.257661
  C      -5.417427      4.604289      6.298941
  C      -5.553131      3.421915      5.601188
  N      -4.484465      2.523123      5.755368
  C      -4.586026      1.303147      5.175002
  N      -5.562468      0.852208      4.421826
  C      -6.611458      1.718715      4.178579
  C      -7.664076      1.292520      3.344547
  C      -8.731522      2.133896      3.073694
  C      -8.782025      3.417467      3.643207
  C      -7.761676      3.848507      4.480807
  C      -6.658285      3.017740      4.753443
  C      -1.785599      1.952387      3.912004
  C      -1.448563      0.520392      3.605088
  C      -2.162222     -0.362277      2.878535
  C      -3.381540     -0.065304      2.130939
  N      -3.510555      1.145997      1.586200
  C      -4.634982      1.385516      0.866145
  N      -5.622205      0.551292      0.599628
  C      -5.529942     -0.686548      1.173624
  C      -6.595195     -1.604388      1.002769
  C      -6.567622     -2.824280      1.646828
  C      -5.472026     -3.179229      2.467449
  C      -4.408234     -2.314283      2.624777
  C      -4.409942     -1.053965      1.979884
  C      -3.986777      0.669141      8.152252
  C      -5.277768      1.325628      8.520850
  C      -6.537658      0.979410      8.175101
  C      -6.937486     -0.131662      7.319326
  N      -6.108531     -1.175467      7.193344
  C      -6.489162     -2.178121      6.368451
  N      -7.610357     -2.288738      5.680924
  C      -8.492232     -1.252344      5.811550
  C      -9.716405     -1.303835      5.100704
  C     -10.617881     -0.264529      5.194899
  C     -10.326253      0.866845      5.989897
  C      -9.139865      0.943136      6.691070
  C      -8.200207     -0.115449      6.629755
  H      -3.377259      6.505198      7.261545
  H      -3.893482      5.972123      8.894832
  H      -4.503584      3.722336      7.978328
  H      -6.054755      5.473685      6.143511
  H      -3.734770      0.636528      5.330900
  H      -7.612802      0.287283      2.926551
  H      -9.539937      1.793138      2.424569
  H      -9.626435      4.075695      3.431112
  H      -7.810809      4.842016      4.929661
  H      -1.257103      2.629314      3.206739
  H      -2.847451      2.142153      3.731167
  H      -0.554238      0.141192      4.110011
  H      -1.819379     -1.399732      2.861431
  H      -4.716442      2.393329      0.447029
  H      -7.437653     -1.300556      0.379611
  H      -7.401714     -3.519257      1.535835
  H      -5.480322     -4.136574      2.990321
  H      -3.581023     -2.583213      3.282877
  H      -3.747721     -0.034651      8.975474
  H      -4.128731      0.008827      7.280505
  H      -5.166414      2.200074      9.171049
  H      -7.340270      1.620388      8.541584
  H      -5.770408     -2.997966      6.266000
  H      -9.909606     -2.182055      4.482881
  H     -11.558676     -0.306644      4.642806
  H     -11.037318      1.693003      6.035705
  H      -8.917677      1.838232      7.270849
  N      -2.595615      4.420137      5.212633
  N      -3.026557      4.701918      4.110904
  H      -2.567649      5.555927      3.713065
92
Coordinates from ORCA-job orca E -6254.830769376404
  N      -2.324902      4.821189      7.980140
  Mo     -2.610153      3.225887      6.756173
  N      -2.885517      1.631517      8.041938
  C      -1.658564      1.111959      8.627042
  C      -0.726641      2.261591      8.955227
  N      -0.502804      3.066705      7.724827
  C      -0.003158      4.430591      8.044018
  C      -1.137067      5.219434      8.674401
  C       0.451168      2.361528      6.820228
  C      -0.007796      2.534680      5.395972
  N      -1.418903      2.193810      5.323499
  H      -0.944240      6.303275      8.555035
  H      -1.195903      5.032941      9.769527
  H       0.283132      4.893260      7.089822
  H       0.889017      4.360484      8.690380
  H       0.587563      1.873971      4.738713
  H       0.176210      3.570258      5.033264
  H       0.427384      1.293675      7.070169
  H       1.474158      2.732732      6.993798
  H      -1.870389      0.564772      9.564000
  H      -1.153649      0.386436      7.952473
  H      -1.204018      2.905778      9.703448
  H       0.242325      1.911548      9.351714
  C      -3.503405      5.638274      7.878942
  C      -4.347884      4.567333      7.248409
  C      -5.404948      4.610062      6.282418
  C      -5.542294      3.420623      5.601563
  N      -4.473878      2.525192      5.770886
  C      -4.574268      1.296150      5.211062
  N      -5.550691      0.831167      4.466064
  C      -6.598713      1.694652      4.206125
  C      -7.649880      1.253352      3.378542
  C      -8.716986      2.089643      3.089982
  C      -8.767539      3.383536      3.635136
  C      -7.748221      3.829827      4.466246
  C      -6.645665      3.004077      4.756886
  C      -1.791401      1.927209      3.933161
  C      -1.482866      0.487835      3.630290
  C      -2.206360     -0.373943      2.888164
  C      -3.406539     -0.043498      2.122536
  N      -3.503071      1.177033      1.591276
  C      -4.610937      1.447761      0.855829
  N      -5.610384      0.636913      0.564125
  C      -5.551739     -0.609614      1.124420
  C      -6.631481     -1.504375      0.924262
  C      -6.636135     -2.733985      1.550325
  C      -5.560518     -3.120993      2.382755
  C      -4.483824     -2.278184      2.569699
  C      -4.451831     -1.009570      1.942797
  C      -3.989227      0.687472      8.193449
  C      -5.288036      1.339725      8.541877
  C      -6.542269      0.978173      8.191524
  C      -6.926081     -0.151030      7.351618
  N      -6.090416     -1.192573      7.254180
  C      -6.453479     -2.209652      6.438961
  N      -7.564055     -2.336691      5.736993
  C      -8.452698     -1.302741      5.838899
  C      -9.666926     -1.372178      5.112502
  C     -10.576354     -0.337706      5.180151
  C     -10.303033      0.806103      5.963415
  C      -9.126420      0.900134      6.678680
  C      -8.179521     -0.153198      6.645572
  H      -3.353266      6.512265      7.210497
  H      -3.878037      6.020837      8.854178
  H      -4.507687      3.756741      7.988704
  H      -6.039128      5.479011      6.111569
  H      -3.724310      0.632825      5.385366
  H      -7.598582      0.240150      2.979883
  H      -9.524689      1.737007      2.446343
  H      -9.611227      4.038035      3.409069
  H      -7.797534      4.831618      4.896158
  H      -1.246220      2.590097      3.226471
  H      -2.847520      2.138792      3.744861
  H      -0.605824      0.086268      4.147788
  H      -1.887627     -1.418903      2.870263
  H      -4.664722      2.461296      0.444838
  H      -7.457848     -1.175636      0.292378
  H      -7.480734     -3.411799      1.415098
  H      -5.595080     -4.085464      2.891186
  H      -3.671994     -2.572799      3.235726
  H      -3.752649     -0.004617      9.027153
  H      -4.119260      0.015711      7.329022
  H      -5.187673      2.226248      9.177165
  H      -7.352466      1.621135      8.537315
  H      -5.731134     -3.029383      6.363380
  H      -9.846426     -2.260120      4.504534
  H     -11.508870     -0.393464      4.615455
  H     -11.020619      1.627466      5.989069
  H      -8.918194      1.803193      7.251408
  N      -2.581248      4.400349      5.207250
  N      -3.012691      4.666843      4.101798
  H      -2.551819      5.513237      3.690544
92
Coordinates from ORCA-job orca E -6254.831047375567
  N      -2.311876      4.836260      7.978304
  Mo     -2.602264      3.226022      6.776473
  N      -2.889904      1.659041      8.091948
  C      -1.668160      1.156259      8.702925
  C      -0.726874      2.310033      8.989238
  N      -0.498652      3.072812      7.732852
  C       0.014185      4.441565      8.002285
  C      -1.104264      5.261361      8.621613
  C       0.441760      2.331444      6.845310
  C      -0.013069      2.480025      5.416949
  N      -1.431500      2.169574      5.349699
  H      -0.910008      6.337899      8.449097
  H      -1.138509      5.125886      9.724930
  H       0.293139      4.869456      7.029881
  H       0.914058      4.388255      8.639845
  H       0.568941      1.791399      4.776821
  H       0.194908      3.502252      5.029466
  H       0.395184      1.270157      7.118491
  H       1.471175      2.687798      7.011321
  H      -1.886955      0.645727      9.658698
  H      -1.167820      0.400779      8.058100
  H      -1.199529      2.984224      9.713719
  H       0.239166      1.965925      9.398313
  C      -3.480567      5.662214      7.854262
  C      -4.334715      4.583019      7.250712
  C      -5.387834      4.619602      6.277011
  C      -5.530598      3.425528      5.610259
  N      -4.469140      2.526850      5.793787
  C      -4.575572      1.291952      5.251071
  N      -5.549450      0.821402      4.506780
  C      -6.592417      1.687017      4.233917
  C      -7.642371      1.241030      3.407117
  C      -8.708358      2.075442      3.109812
  C      -8.758907      3.373623      3.644711
  C      -7.739157      3.826332      4.472219
  C      -6.636553      3.002973      4.770182
  C      -1.808090      1.901694      3.963410
  C      -1.531770      0.454543      3.664771
  C      -2.269443     -0.387705      2.912885
  C      -3.451789     -0.028880      2.129208
  N      -3.521260      1.199538      1.611635
  C      -4.612565      1.495234      0.861636
  N      -5.617416      0.703115      0.539979
  C      -5.586676     -0.550592      1.086175
  C      -6.673117     -1.429087      0.851751
  C      -6.705412     -2.667118      1.459841
  C      -5.654503     -3.077122      2.312580
  C      -4.573109     -2.249419      2.535990
  C      -4.509773     -0.975303      1.922846
  C      -3.989172      0.708746      8.238581
  C      -5.299966      1.355224      8.552459
  C      -6.543149      0.974701      8.185198
  C      -6.900694     -0.171598      7.355564
  N      -6.051017     -1.203531      7.278671
  C      -6.386705     -2.229700      6.463041
  N      -7.485520     -2.375757      5.745319
  C      -8.388726     -1.352136      5.827760
  C      -9.594525     -1.444331      5.089734
  C     -10.520128     -0.423249      5.141487
  C     -10.272433      0.728713      5.920757
  C      -9.104453      0.844973      6.646398
  C      -8.142598     -0.195000      6.631667
  H      -3.322293      6.516793      7.162776
  H      -3.852638      6.075905      8.818157
  H      -4.509084      3.795944      8.013471
  H      -6.018776      5.488305      6.092672
  H      -3.729381      0.628994      5.441883
  H      -7.590239      0.224841      3.015947
  H      -9.515655      1.718239      2.468124
  H      -9.602326      4.026628      3.413568
  H      -7.788983      4.831467      4.894161
  H      -1.250928      2.551166      3.253477
  H      -2.860199      2.133184      3.773529
  H      -0.672296      0.028125      4.191679
  H      -1.978322     -1.440117      2.895962
  H      -4.646047      2.516224      0.467604
  H      -7.481622     -1.081233      0.207216
  H      -7.554583     -3.332938      1.296066
  H      -5.712058     -4.047215      2.808063
  H      -3.781314     -2.562589      3.216722
  H      -3.761204      0.030266      9.085266
  H      -4.097729      0.024082      7.381733
  H      -5.219363      2.252868      9.174562
  H      -7.366732      1.615106      8.503884
  H      -5.654245     -3.042597      6.408142
  H      -9.755608     -2.338402      4.485615
  H     -11.445436     -0.495995      4.567152
  H     -11.003221      1.538512      5.934851
  H      -8.916487      1.752266      7.219656
  N      -2.565707      4.381018      5.210108
  N      -3.001589      4.632596      4.102995
  H      -2.527212      5.458737      3.667499
92
Coordinates from ORCA-job orca E -6254.831356989058
  N      -2.301537      4.852214      7.970885
  Mo     -2.592031      3.227833      6.789719
  N      -2.894723      1.690382      8.134701
  C      -1.680601      1.205446      8.775081
  C      -0.730366      2.361481      9.021396
  N      -0.495729      3.080484      7.740934
  C       0.027975      4.453277      7.961866
  C      -1.077457      5.303281      8.564866
  C       0.434999      2.303530      6.874802
  C      -0.013219      2.422643      5.441221
  N      -1.438613      2.144974      5.374393
  H      -0.883369      6.370103      8.339551
  H      -1.090030      5.218695      9.673439
  H       0.301844      4.845550      6.973078
  H       0.933660      4.417394      8.592657
  H       0.555597      1.703365      4.823092
  H       0.220537      3.427974      5.024940
  H       0.369931      1.250196      7.173821
  H       1.469035      2.648571      7.035075
  H      -1.909457      0.733184      9.748092
  H      -1.183908      0.420043      8.163206
  H      -1.199501      3.064930      9.720134
  H       0.231727      2.024083      9.445178
  C      -3.462305      5.684203      7.822408
  C      -4.324581      4.597398      7.242986
  C      -5.373066      4.626819      6.261193
  C      -5.517809      3.423784      5.613551
  N      -4.458348      2.525689      5.812949
  C      -4.564482      1.284354      5.287003
  N      -5.533306      0.804798      4.542132
  C      -6.574862      1.667307      4.255092
  C      -7.620368      1.212010      3.427323
  C      -8.689010      2.039724      3.121026
  C      -8.747313      3.340709      3.648334
  C      -7.730219      3.803714      4.474077
  C      -6.623900      2.988388      4.778666
  C      -1.813392      1.872621      3.989682
  C      -1.582452      0.413924      3.706069
  C      -2.337414     -0.406641      2.946529
  C      -3.489033     -0.011701      2.133291
  N      -3.508373      1.220059      1.618374
  C      -4.569491      1.550936      0.840941
  N      -5.585933      0.789163      0.484332
  C      -5.606122     -0.467098      1.024823
  C      -6.707662     -1.314813      0.750858
  C      -6.793414     -2.554071      1.351183
  C      -5.784980     -2.994180      2.239319
  C      -4.690065     -2.196529      2.503502
  C      -4.569255     -0.924389      1.894872
  C      -3.989417      0.734241      8.279584
  C      -5.310982      1.371806      8.564212
  C      -6.544660      0.969722      8.187590
  C      -6.878481     -0.194414      7.372912
  N      -6.014645     -1.216180      7.318206
  C      -6.326043     -2.255857      6.510135
  N      -7.415097     -2.425836      5.782827
  C      -8.334576     -1.415183      5.845936
  C      -9.533265     -1.535502      5.100343
  C     -10.475921     -0.529234      5.133670
  C     -10.253309      0.634598      5.902476
  C      -9.092473      0.778264      6.634634
  C      -8.113400     -0.245453      6.638815
  H      -3.296391      6.519767      7.109492
  H      -3.832728      6.127614      8.774040
  H      -4.516108      3.833860      8.023112
  H      -6.001651      5.494081      6.062047
  H      -3.719260      0.624276      5.491933
  H      -7.561737      0.193373      3.043205
  H      -9.493162      1.674762      2.479699
  H      -9.593703      3.988293      3.413055
  H      -7.786413      4.811218      4.889725
  H      -1.234141      2.499519      3.277450
  H      -2.857509      2.132252      3.791022
  H      -0.749426     -0.040467      4.251877
  H      -2.086245     -1.469080      2.941992
  H      -4.563473      2.576057      0.456526
  H      -7.484698     -0.941811      0.082149
  H      -7.653972     -3.196233      1.155133
  H      -5.886294     -3.962961      2.730270
  H      -3.933487     -2.532441      3.212413
  H      -3.767368      0.072181      9.140830
  H      -4.078070      0.034958      7.432558
  H      -5.248603      2.281941      9.169810
  H      -7.379500      1.606756      8.483032
  H      -5.580051     -3.057424      6.470880
  H      -9.675521     -2.438795      4.505306
  H     -11.395488     -0.623461      4.553315
  H     -10.997808      1.431894      5.902912
  H      -8.926130      1.693809      7.201366
  N      -2.541611      4.364269      5.206708
  N      -2.974158      4.601799      4.095778
  H      -2.498426      5.420487      3.648382
92
Coordinates from ORCA-job orca E -6254.831710920239
  N      -2.291929      4.868739      7.959343
  Mo     -2.581865      3.230734      6.799089
  N      -2.900821      1.727364      8.176946
  C      -1.696310      1.260932      8.848874
  C      -0.735330      2.415372      9.053905
  N      -0.493947      3.087566      7.750067
  C       0.040726      4.462981      7.922170
  C      -1.052981      5.343711      8.504636
  C       0.427410      2.272826      6.908413
  C      -0.013181      2.360461      5.469463
  N      -1.445336      2.119304      5.398336
  H      -0.860070      6.398170      8.226285
  H      -1.046242      5.310559      9.615716
  H       0.311341      4.818004      6.918319
  H       0.951182      4.444678      8.547053
  H       0.540813      1.608691      4.876293
  H       0.249076      3.345492      5.022721
  H       0.346670      1.228771      7.235674
  H       1.465765      2.607135      7.062867
  H      -1.937248      0.831687      9.839097
  H      -1.204220      0.443089      8.275778
  H      -1.198756      3.148270      9.725960
  H       0.222131      2.083887      9.492236
  C      -3.444578      5.707143      7.783905
  C      -4.314416      4.612308      7.228634
  C      -5.357476      4.631516      6.237005
  C      -5.502880      3.415568      5.612259
  N      -4.445207      2.516892      5.830435
  C      -4.550615      1.269176      5.319895
  N      -5.514066      0.780714      4.575001
  C      -6.554921      1.638480      4.273195
  C      -7.596122      1.173376      3.445085
  C      -8.666075      1.995153      3.128236
  C      -8.731815      3.299343      3.646933
  C      -7.717722      3.772682      4.471255
  C      -6.608218      2.965094      4.782902
  C      -1.815295      1.841015      4.012992
  C      -1.640311      0.371039      3.749210
  C      -2.415470     -0.425304      2.984272
  C      -3.531871      0.008792      2.142892
  N      -3.494455      1.242214      1.631674
  C      -4.520625      1.612949      0.826982
  N      -5.548104      0.885922      0.431525
  C      -5.625142     -0.371817      0.962892
  C      -6.741646     -1.183668      0.644574
  C      -6.890988     -2.419662      1.239077
  C      -5.934154     -2.891351      2.167272
  C      -4.823900     -2.130617      2.473558
  C      -4.635744     -0.864504      1.868842
  C      -3.989791      0.764642      8.324506
  C      -5.322626      1.390904      8.576858
  C      -6.545691      0.964124      8.191611
  C      -6.852725     -0.216333      7.391420
  N      -5.970703     -1.223579      7.355931
  C      -6.254488     -2.276050      6.554900
  N      -7.332345     -2.472894      5.818019
  C      -8.273059     -1.480971      5.865565
  C      -9.463464     -1.633323      5.112738
  C     -10.428599     -0.648095      5.131877
  C     -10.237046      0.525915      5.893537
  C      -9.083986      0.701244      6.631242
  C      -8.081857     -0.299650      6.649562
  H      -3.270193      6.522401      7.049499
  H      -3.812814      6.181365      8.721765
  H      -4.526645      3.874820      8.025912
  H      -5.982781      5.496742      6.019684
  H      -3.707086      0.609991      5.534954
  H      -7.532465      0.151481      3.070384
  H      -9.466860      1.622267      2.487209
  H      -9.580945      3.941710      3.407481
  H      -7.780524      4.782481      4.880566
  H      -1.207690      2.438537      3.300190
  H      -2.847932      2.135601      3.801018
  H      -0.837639     -0.112371      4.315709
  H      -2.211027     -1.497643      2.995157
  H      -4.470632      2.641384      0.455457
  H      -7.480773     -0.784035     -0.051288
  H      -7.763639     -3.033548      1.008617
  H      -6.087543     -3.853986      2.656682
  H      -4.110288     -2.488790      3.215396
  H      -3.773958      0.124903      9.204424
  H      -4.057109      0.045334      7.491893
  H      -5.281186      2.314373      9.163631
  H      -7.392394      1.595449      8.464153
  H      -5.491412     -3.061919      6.528260
  H      -9.581858     -2.544617      4.524703
  H     -11.342513     -0.767766      4.547227
  H     -10.998811      1.306652      5.883238
  H      -8.944322      1.625279      7.191052
  N      -2.512561      4.350146      5.201121
  N      -2.935831      4.575627      4.084902
  H      -2.447050      5.378601      3.623494
92
Coordinates from ORCA-job orca E -6254.832040963069
  N      -2.280006      4.884610      7.948729
  Mo     -2.575252      3.232546      6.811622
  N      -2.905775      1.761477      8.219306
  C      -1.710326      1.315855      8.922198
  C      -0.739675      2.468224      9.086181
  N      -0.494237      3.092770      7.759401
  C       0.054195      4.467942      7.882149
  C      -1.026521      5.378625      8.445251
  C       0.412928      2.239229      6.940388
  C      -0.020751      2.301503      5.497326
  N      -1.458048      2.093346      5.420913
  H      -0.835579      6.418666      8.116073
  H      -0.999357      5.394968      9.556093
  H       0.319906      4.786386      6.864792
  H       0.970241      4.463328      8.499141
  H       0.518324      1.522288      4.925711
  H       0.267009      3.267975      5.026442
  H       0.312679      1.205253      7.293463
  H       1.457336      2.557066      7.089434
  H      -1.962802      0.932123      9.928526
  H      -1.221527      0.467346      8.391968
  H      -1.195645      3.228601      9.732148
  H       0.214642      2.143544      9.536048
  C      -3.425769      5.728362      7.748749
  C      -4.303044      4.625263      7.218981
  C      -5.345229      4.633906      6.221835
  C      -5.491950      3.408494      5.616177
  N      -4.436696      2.509410      5.852616
  C      -4.540154      1.255936      5.356293
  N      -5.498259      0.759846      4.610103
  C      -6.536960      1.614229      4.291357
  C      -7.572789      1.140226      3.461751
  C      -8.641066      1.958333      3.130053
  C      -8.711684      3.266797      3.636855
  C      -7.702753      3.748803      4.463089
  C      -6.593885      2.945984      4.787664
  C      -1.827780      1.810577      4.035391
  C      -1.699260      0.334368      3.783479
  C      -2.488946     -0.438419      3.009795
  C      -3.574419      0.030387      2.148532
  N      -3.486263      1.261856      1.638163
  C      -4.479363      1.664363      0.808271
  N      -5.515706      0.967489      0.382476
  C      -5.644351     -0.287709      0.910130
  C      -6.774115     -1.066914      0.558498
  C      -6.980008     -2.295159      1.152241
  C      -6.067865     -2.791853      2.112245
  C      -4.943706     -2.065214      2.448752
  C      -4.697481     -0.808345      1.845542
  C      -3.987159      0.790012      8.366543
  C      -5.330942      1.404132      8.585942
  C      -6.543268      0.953932      8.192340
  C      -6.825414     -0.240165      7.404816
  N      -5.926928     -1.233278      7.385716
  C      -6.186926     -2.296724      6.591579
  N      -7.252887     -2.516104      5.844074
  C      -8.212104     -1.541553      5.877815
  C      -9.392389     -1.719813      5.115012
  C     -10.377520     -0.754370      5.122834
  C     -10.215888      0.425801      5.882058
  C      -9.071756      0.627486      6.627116
  C      -8.049142     -0.352212      6.656426
  H      -3.243272      6.521716      6.992425
  H      -3.790024      6.232422      8.672418
  H      -4.534452      3.916340      8.034532
  H      -5.968528      5.497193      5.991570
  H      -3.700087      0.596340      5.583280
  H      -7.507175      0.114054      3.099257
  H      -9.437411      1.578682      2.487399
  H      -9.560183      3.906232      3.387564
  H      -7.769788      4.762101      4.863153
  H      -1.198647      2.383452      3.321662
  H      -2.849927      2.134553      3.814853
  H      -0.923221     -0.173431      4.365832
  H      -2.324436     -1.517635      3.030283
  H      -4.388592      2.691526      0.441323
  H      -7.479406     -0.647065     -0.160253
  H      -7.863320     -2.883263      0.896362
  H      -6.267048     -3.745187      2.603287
  H      -4.265959     -2.440518      3.215650
  H      -3.779633      0.169117      9.262104
  H      -4.031628      0.054440      7.546191
  H      -5.310693      2.339047      9.155405
  H      -7.400877      1.578662      8.444321
  H      -5.410907     -3.070019      6.578324
  H      -9.487773     -2.635892      4.530198
  H     -11.284678     -0.895271      4.532329
  H     -10.992908      1.191228      5.863244
  H      -8.955915      1.557768      7.181752
  N      -2.493089      4.337116      5.199848
  N      -2.912756      4.555010      4.081469
  H      -2.415400      5.346725      3.609605
92
Coordinates from ORCA-job orca E -6254.832322568192
  N      -2.267954      4.898583      7.932750
  Mo     -2.574226      3.233539      6.819424
  N      -2.910776      1.794279      8.257562
  C      -1.727531      1.369425      8.994502
  C      -0.746297      2.515634      9.120609
  N      -0.497244      3.093344      7.772662
  C       0.067957      4.465321      7.852264
  C      -1.002432      5.404983      8.391040
  C       0.391062      2.199686      6.974024
  C      -0.032338      2.245987      5.526678
  N      -1.473195      2.069738      5.436488
  H      -0.813630      6.429430      8.015546
  H      -0.961167      5.466667      9.499438
  H       0.336048      4.751129      6.826021
  H       0.985444      4.467551      8.466947
  H       0.491680      1.443435      4.972882
  H       0.281387      3.196346      5.040393
  H       0.271161      1.175809      7.349795
  H       1.442870      2.495565      7.119261
  H      -1.995589      1.036398     10.015580
  H      -1.240578      0.490004      8.516088
  H      -1.189860      3.301378      9.743525
  H       0.205371      2.194514      9.578107
  C      -3.408300      5.747831      7.710775
  C      -4.290735      4.634900      7.205565
  C      -5.334868      4.630782      6.204389
  C      -5.482734      3.397269      5.614554
  N      -4.431635      2.494824      5.871029
  C      -4.533729      1.236133      5.386053
  N      -5.485902      0.737474      4.634989
  C      -6.518611      1.591129      4.294203
  C      -7.545200      1.112775      3.456748
  C      -8.604493      1.933351      3.102200
  C      -8.676359      3.246338      3.595957
  C      -7.677404      3.731514      4.432911
  C      -6.576604      2.927050      4.779063
  C      -1.841558      1.784833      4.046855
  C      -1.748953      0.307306      3.794805
  C      -2.553635     -0.443081      3.015438
  C      -3.621466      0.059059      2.155380
  N      -3.489143      1.285206      1.641458
  C      -4.458273      1.716537      0.798266
  N      -5.510095      1.049868      0.361764
  C      -5.686472     -0.198107      0.893547
  C      -6.837905     -0.941047      0.532902
  C      -7.096296     -2.153751      1.137692
  C      -6.214260     -2.673044      2.114589
  C      -5.066968     -1.985782      2.454399
  C      -4.768532     -0.744545      1.842734
  C      -3.981599      0.812277      8.408954
  C      -5.337126      1.411467      8.588600
  C      -6.536931      0.934494      8.186470
  C      -6.791755     -0.272839      7.413111
  N      -5.875471     -1.249646      7.413182
  C      -6.109693     -2.324951      6.627986
  N      -7.158389     -2.567239      5.864031
  C      -8.137392     -1.612348      5.880086
  C      -9.300470     -1.815231      5.097869
  C     -10.307049     -0.872241      5.090642
  C     -10.182510      0.312003      5.851277
  C      -9.053205      0.539896      6.611809
  C      -8.008830     -0.416186      6.655613
  H      -3.217153      6.518851      6.933711
  H      -3.766815      6.278901      8.620627
  H      -4.544179      3.957533      8.040748
  H      -5.955898      5.492915      5.964230
  H      -3.701826      0.570218      5.623227
  H      -7.483222      0.081558      3.108852
  H      -9.392926      1.551259      2.451211
  H      -9.517822      3.887796      3.328487
  H      -7.745242      4.748972      4.822294
  H      -1.192900      2.339450      3.336889
  H      -2.853723      2.133694      3.820045
  H      -0.988917     -0.220056      4.381185
  H      -2.421580     -1.527423      3.038337
  H      -4.329622      2.737900      0.426860
  H      -7.519518     -0.504088     -0.198432
  H      -7.997219     -2.712400      0.877282
  H      -6.454868     -3.610137      2.618300
  H      -4.412481     -2.375441      3.234626
  H      -3.785727      0.216715      9.324704
  H      -3.999861      0.055629      7.606851
  H      -5.342641      2.359254      9.137027
  H      -7.405962      1.551134      8.416021
  H      -5.321503     -3.085606      6.631837
  H      -9.366601     -2.734115      4.513364
  H     -11.203067     -1.034806      4.488588
  H     -10.974953      1.061180      5.820774
  H      -8.964530      1.477290      7.159071
  N      -2.478583      4.332176      5.199994
  N      -2.888252      4.554631      4.079623
  H      -2.369813      5.331268      3.604184
92
Coordinates from ORCA-job orca E -6254.832573325611
  N      -2.247024      4.914792      7.928758
  Mo     -2.571377      3.237435      6.836290
  N      -2.922453      1.823619      8.294102
  C      -1.746767      1.415924      9.053160
  C      -0.753716      2.556975      9.143887
  N      -0.500413      3.091603      7.778731
  C       0.085747      4.456146      7.813484
  C      -0.965800      5.427099      8.335885
  C       0.367132      2.161538      7.001901
  C      -0.049869      2.190531      5.552197
  N      -1.494250      2.046014      5.459977
  H      -0.775402      6.433297      7.914108
  H      -0.900194      5.535271      9.439278
  H       0.347932      4.707993      6.777094
  H       1.009477      4.462003      8.418746
  H       0.457145      1.366221      5.015317
  H       0.287825      3.124709      5.050628
  H       0.215939      1.149469      7.397242
  H       1.425998      2.432128      7.145648
  H      -2.024108      1.122343     10.083763
  H      -1.267405      0.514707      8.609141
  H      -1.188437      3.366530      9.741782
  H       0.195256      2.239820      9.610086
  C      -3.375326      5.773659      7.683418
  C      -4.272737      4.660927      7.204733
  C      -5.315872      4.649532      6.200591
  C      -5.473305      3.413039      5.626646
  N      -4.428627      2.508735      5.895828
  C      -4.538005      1.244009      5.431133
  N      -5.492325      0.738620      4.686945
  C      -6.519107      1.594686      4.332099
  C      -7.547114      1.109300      3.501095
  C      -8.602186      1.929574      3.132537
  C      -8.667370      3.250067      3.605984
  C      -7.666381      3.742861      4.436302
  C      -6.569820      2.938318      4.796197
  C      -1.867514      1.763297      4.074204
  C      -1.812618      0.282532      3.828802
  C      -2.622139     -0.446847      3.034133
  C      -3.661874      0.078301      2.151680
  N      -3.501062      1.304116      1.645218
  C      -4.443870      1.748928      0.778252
  N      -5.493033      1.096954      0.314190
  C      -5.699198     -0.149192      0.840309
  C      -6.849051     -0.878919      0.448165
  C      -7.135247     -2.090522      1.042764
  C      -6.287014     -2.619055      2.044407
  C      -5.142676     -1.943913      2.416632
  C      -4.812834     -0.707922      1.811578
  C      -3.988519      0.835730      8.439496
  C      -5.352004      1.425901      8.590724
  C      -6.540816      0.929420      8.181498
  C      -6.770553     -0.293363      7.423496
  N      -5.837252     -1.253815      7.439436
  C      -6.044858     -2.338876      6.659862
  N      -7.082002     -2.604548      5.887308
  C      -8.077064     -1.665743      5.887149
  C      -9.229390     -1.893459      5.095596
  C     -10.253449     -0.969507      5.075531
  C     -10.158326      0.219335      5.832646
  C      -9.039536      0.472084      6.600644
  C      -7.978065     -0.464188      6.657865
  H      -3.171511      6.521745      6.887223
  H      -3.728481      6.332203      8.578909
  H      -4.539894      4.012078      8.057780
  H      -5.932372      5.512154      5.949608
  H      -3.709480      0.579752      5.682494
  H      -7.491689      0.072277      3.169925
  H      -9.392134      1.541616      2.486858
  H      -9.504918      3.891722      3.326923
  H      -7.728716      4.766669      4.809506
  H      -1.203250      2.296069      3.360914
  H      -2.868784      2.139014      3.842098
  H      -1.077878     -0.264709      4.428734
  H      -2.514855     -1.533469      3.057477
  H      -4.293551      2.769250      0.411402
  H      -7.505910     -0.433544     -0.300371
  H      -8.034514     -2.639251      0.756588
  H      -6.552801     -3.552545      2.542036
  H      -4.515386     -2.339376      3.215834
  H      -3.802883      0.249002      9.362639
  H      -3.987378      0.072184      7.643655
  H      -5.373405      2.382329      9.123209
  H      -7.420143      1.539646      8.388864
  H      -5.245309     -3.087735      6.679989
  H      -9.273968     -2.815727      4.514384
  H     -11.140471     -1.150977      4.465755
  H     -10.965313      0.952321      5.793388
  H      -8.972454      1.411637      7.147558
  N      -2.464011      4.319468      5.203920
  N      -2.877899      4.535098      4.083694
  H      -2.345537      5.292154      3.592706
92
Coordinates from ORCA-job orca E -6254.832722696158
  N      -2.234251      4.917137      7.930541
  Mo     -2.575513      3.238074      6.842349
  N      -2.926668      1.823725      8.299517
  C      -1.754698      1.418225      9.065544
  C      -0.755623      2.555778      9.148977
  N      -0.502373      3.082592      7.780820
  C       0.095917      4.441604      7.808670
  C      -0.947640      5.423276      8.327467
  C       0.352018      2.142537      7.004143
  C      -0.060005      2.182248      5.554033
  N      -1.505076      2.046601      5.459187
  H      -0.753462      6.424664      7.895560
  H      -0.875047      5.540854      9.429325
  H       0.361085      4.687886      6.772001
  H       1.018823      4.438710      8.415030
  H       0.442116      1.357580      5.013900
  H       0.285109      3.117643      5.059974
  H       0.181440      1.132523      7.396121
  H       1.415066      2.394792      7.151663
  H      -2.037398      1.136001     10.097689
  H      -1.279310      0.511097      8.630384
  H      -1.183845      3.370744      9.743869
  H       0.193727      2.235504      9.612655
  C      -3.358366      5.781103      7.684198
  C      -4.263334      4.670523      7.215755
  C      -5.312517      4.660843      6.217713
  C      -5.477017      3.430936      5.636925
  N      -4.437581      2.519969      5.900301
  C      -4.556011      1.257203      5.432597
  N      -5.516389      0.760125      4.689363
  C      -6.536272      1.626259      4.336345
  C      -7.567747      1.151010      3.504177
  C      -8.615382      1.981264      3.134683
  C      -8.668076      3.301921      3.608035
  C      -7.663614      3.784638      4.439946
  C      -6.575814      2.969181      4.802260
  C      -1.879687      1.772964      4.073035
  C      -1.806795      0.295288      3.809564
  C      -2.611257     -0.435110      3.010491
  C      -3.667254      0.084382      2.142769
  N      -3.530306      1.314896      1.641594
  C      -4.488855      1.748431      0.785016
  N      -5.536770      1.084956      0.334250
  C      -5.721376     -0.164483      0.860765
  C      -6.867101     -0.908035      0.482528
  C      -7.123618     -2.129843      1.069995
  C      -6.250121     -2.654163      2.051670
  C      -5.111385     -1.963174      2.412455
  C      -4.811451     -0.716642      1.813453
  C      -3.992224      0.835136      8.441568
  C      -5.357423      1.427070      8.578455
  C      -6.544675      0.927981      8.167844
  C      -6.772021     -0.303497      7.422173
  N      -5.841788     -1.266330      7.458046
  C      -6.043997     -2.359251      6.687584
  N      -7.072824     -2.628768      5.905145
  C      -8.063827     -1.685646      5.883335
  C      -9.206135     -1.915826      5.078043
  C     -10.227792     -0.989587      5.038552
  C     -10.140616      0.202798      5.790278
  C      -9.030842      0.458542      6.570527
  C      -7.972283     -0.479391      6.646975
  H      -3.150026      6.521627      6.882311
  H      -3.706285      6.346084      8.577370
  H      -4.530148      4.030310      8.076448
  H      -5.929593      5.525853      5.975341
  H      -3.734755      0.586076      5.689789
  H      -7.523915      0.113693      3.172790
  H      -9.408143      1.600997      2.487901
  H      -9.498345      3.951717      3.325939
  H      -7.715248      4.809123      4.812686
  H      -1.220010      2.318108      3.363676
  H      -2.884368      2.141802      3.846676
  H      -1.059708     -0.248874      4.396431
  H      -2.484710     -1.519651      3.017878
  H      -4.353793      2.768738      0.411203
  H      -7.542095     -0.467745     -0.252650
  H      -8.018689     -2.690110      0.793288
  H      -6.491304     -3.597873      2.542705
  H      -4.464718     -2.355939      3.196813
  H      -3.814479      0.251858      9.368304
  H      -3.983773      0.069261      7.649317
  H      -5.380479      2.389842      9.099112
  H      -7.424023      1.542998      8.360748
  H      -5.250134     -3.113419      6.728827
  H      -9.245223     -2.841396      4.501713
  H     -11.106403     -1.172300      4.417155
  H     -10.946109      0.936496      5.736770
  H      -8.967509      1.400447      7.114228
  N      -2.469361      4.323748      5.211563
  N      -2.884976      4.548375      4.093691
  H      -2.343328      5.299962      3.604145
92
Coordinates from ORCA-job orca E -6254.832824743737
  N      -2.220330      4.925698      7.920419
  Mo     -2.578217      3.237048      6.850673
  N      -2.936344      1.846657      8.328308
  C      -1.777629      1.461531      9.124349
  C      -0.765002      2.588408      9.173556
  N      -0.508720      3.073753      7.790901
  C       0.108230      4.424565      7.781617
  C      -0.921665      5.435343      8.275574
  C       0.323594      2.100346      7.031828
  C      -0.076480      2.134331      5.578000
  N      -1.523737      2.031238      5.470012
  H      -0.727592      6.416949      7.800198
  H      -0.831551      5.596321      9.370272
  H       0.377249      4.639820      6.739225
  H       1.031428      4.424339      8.387554
  H       0.410657      1.292108      5.051055
  H       0.294628      3.055705      5.076834
  H       0.122867      1.100293      7.435055
  H       1.392760      2.323792      7.182914
  H      -2.075818      1.225516     10.164078
  H      -1.309593      0.530594      8.734209
  H      -1.180485      3.426010      9.745207
  H       0.181248      2.269009      9.643998
  C      -3.336468      5.795791      7.654210
  C      -4.251673      4.681180      7.213244
  C      -5.302487      4.666187      6.212512
  C      -5.470082      3.433871      5.638698
  N      -4.437555      2.515986      5.914863
  C      -4.560752      1.251029      5.453801
  N      -5.517950      0.756288      4.705894
  C      -6.529005      1.627036      4.338277
  C      -7.554406      1.154167      3.497578
  C      -8.593047      1.989454      3.112994
  C      -8.642735      3.312295      3.580077
  C      -7.643463      3.792710      4.420100
  C      -6.564911      2.972419      4.797193
  C      -1.893772      1.763007      4.080578
  C      -1.838345      0.285714      3.811046
  C      -2.653279     -0.429415      3.009096
  C      -3.700052      0.109455      2.141993
  N      -3.535241      1.332369      1.630455
  C      -4.483569      1.780862      0.770054
  N      -5.548916      1.139483      0.328385
  C      -5.764405     -0.099209      0.868336
  C      -6.931964     -0.815088      0.503828
  C      -7.218121     -2.023757      1.104701
  C      -6.352516     -2.563060      2.085325
  C      -5.193338     -1.899660      2.432930
  C      -4.864791     -0.665902      1.822305
  C      -3.995472      0.851428      8.472701
  C      -5.369246      1.431340      8.571025
  C      -6.544243      0.910240      8.151020
  C      -6.745739     -0.334816      7.421545
  N      -5.802296     -1.283623      7.482647
  C      -5.975212     -2.386688      6.719778
  N      -6.983399     -2.676515      5.918513
  C      -7.989959     -1.750473      5.873538
  C      -9.112622     -2.004915      5.048616
  C     -10.151998     -1.099561      4.988968
  C     -10.101816      0.095620      5.739545
  C      -9.009713      0.376433      6.536310
  C      -7.933610     -0.539215      6.632772
  H      -3.118924      6.512264      6.833178
  H      -3.676811      6.387414      8.532581
  H      -4.533042      4.071632      8.092392
  H      -5.919624      5.530779      5.968419
  H      -3.748114      0.573767      5.723124
  H      -7.514975      0.114767      3.171840
  H      -9.380789      1.611018      2.459044
  H      -9.465599      3.966213      3.286102
  H      -7.692141      4.819365      4.787345
  H      -1.222603      2.301784      3.377252
  H      -2.893199      2.143750      3.851085
  H      -1.100007     -0.270903      4.397350
  H      -2.545966     -1.516136      3.015758
  H      -4.323231      2.792773      0.383029
  H      -7.599368     -0.364027     -0.231809
  H      -8.129459     -2.562267      0.838184
  H      -6.614228     -3.496209      2.586112
  H      -4.552786     -2.303091      3.216645
  H      -3.830896      0.290878      9.416072
  H      -3.963542      0.068386      7.698582
  H      -5.412108      2.406155      9.067300
  H      -7.432429      1.520243      8.315614
  H      -5.172039     -3.129451      6.782783
  H      -9.123290     -2.932859      4.474921
  H     -11.016113     -1.301628      4.353343
  H     -10.920977      0.812792      5.671325
  H      -8.974821      1.321644      7.076715
  N      -2.459561      4.318257      5.214102
  N      -2.866201      4.550129      4.095299
  H      -2.306285      5.287994      3.605023
92
Coordinates from ORCA-job orca E -6254.832898921403
  N      -2.213783      4.928625      7.914130
  Mo     -2.574668      3.241264      6.841451
  N      -2.938919      1.844898      8.312307
  C      -1.787572      1.454464      9.115503
  C      -0.769983      2.575817      9.172173
  N      -0.506820      3.068703      7.793731
  C       0.114382      4.417588      7.798579
  C      -0.917154      5.430501      8.285367
  C       0.324960      2.097854      7.030590
  C      -0.068955      2.141110      5.575322
  N      -1.515428      2.038081      5.461619
  H      -0.715015      6.413212      7.815550
  H      -0.837219      5.586746      9.381570
  H       0.398238      4.637761      6.761247
  H       1.029244      4.409794      8.416974
  H       0.420483      1.301891      5.045666
  H       0.304427      3.065580      5.081806
  H       0.120110      1.095443      7.426102
  H       1.394251      2.317359      7.186725
  H      -2.094146      1.219618     10.153160
  H      -1.321483      0.522156      8.727102
  H      -1.182189      3.412441      9.747559
  H       0.173724      2.248779      9.642420
  C      -3.329528      5.800909      7.650192
  C      -4.244928      4.688018      7.205432
  C      -5.298384      4.675368      6.208260
  C      -5.467363      3.443347      5.633468
  N      -4.431958      2.526843      5.903460
  C      -4.556544      1.260819      5.446071
  N      -5.518437      0.764028      4.706264
  C      -6.533037      1.633279      4.344473
  C      -7.565595      1.156432      3.514874
  C      -8.607751      1.989797      3.135625
  C      -8.654013      3.314776      3.597411
  C      -7.648364      3.798725      4.427695
  C      -6.567146      2.979888      4.799721
  C      -1.880938      1.772458      4.070244
  C      -1.817483      0.295403      3.798622
  C      -2.629621     -0.424469      2.997963
  C      -3.682719      0.108617      2.134693
  N      -3.525683      1.333681      1.626363
  C      -4.477656      1.779143      0.768707
  N      -5.540709      1.133650      0.328319
  C      -5.747850     -0.108225      0.864118
  C      -6.912493     -0.828717      0.499909
  C      -7.190734     -2.041254      1.096554
  C      -6.318614     -2.580863      2.071142
  C      -5.162335     -1.912530      2.419044
  C      -4.843152     -0.673223      1.814467
  C      -4.005274      0.856838      8.455391
  C      -5.376812      1.443408      8.548161
  C      -6.554256      0.923000      8.133732
  C      -6.761102     -0.325904      7.412354
  N      -5.812510     -1.270163      7.464734
  C      -5.991189     -2.377848      6.709433
  N      -7.008430     -2.675148      5.922785
  C      -8.020090     -1.753960      5.887398
  C      -9.151448     -2.016060      5.077119
  C     -10.194798     -1.114710      5.026075
  C     -10.140101      0.083722      5.771219
  C      -9.039513      0.371983      6.553486
  C      -7.958404     -0.538693      6.639728
  H      -3.109692      6.520139      6.832303
  H      -3.670592      6.388950      8.530604
  H      -4.525077      4.075881      8.082264
  H      -5.919735      5.539159      5.972084
  H      -3.739299      0.586228      5.708136
  H      -7.528447      0.115877      3.192401
  H      -9.400441      1.608290      2.489500
  H      -9.479302      3.967219      3.307038
  H      -7.694288      4.826760      4.791466
  H      -1.209113      2.314918      3.370350
  H      -2.881964      2.148696      3.839722
  H      -1.071658     -0.256396      4.379892
  H      -2.512194     -1.510330      3.000055
  H      -4.324398      2.793128      0.384382
  H      -7.584838     -0.378041     -0.231503
  H      -8.100477     -2.582946      0.831135
  H      -6.572264     -3.519041      2.566660
  H      -4.516565     -2.317977      3.197458
  H      -3.847200      0.299046      9.401573
  H      -3.974519      0.070887      7.683918
  H      -5.416165      2.420680      9.039741
  H      -7.440964      1.534673      8.300147
  H      -5.184339     -3.117228      6.764763
  H      -9.165292     -2.946339      4.507366
  H     -11.065792     -1.322695      4.401836
  H     -10.962768      0.797523      5.710109
  H      -9.001822      1.319551      7.089507
  N      -2.449978      4.326864      5.209578
  N      -2.845793      4.569602      4.089355
  H      -2.272347      5.302144      3.606802
92
Coordinates from ORCA-job orca E -6254.832949389426
  N      -2.211467      4.929438      7.919557
  Mo     -2.571437      3.242214      6.843344
  N      -2.936186      1.843668      8.310642
  C      -1.786404      1.457632      9.118616
  C      -0.768220      2.579004      9.171046
  N      -0.505218      3.070290      7.792338
  C       0.116945      4.418541      7.796545
  C      -0.913548      5.433721      8.281271
  C       0.325891      2.099045      7.029744
  C      -0.067865      2.141699      5.573982
  N      -1.514327      2.040244      5.462226
  H      -0.712677      6.413462      7.804355
  H      -0.829217      5.597347      9.376178
  H       0.402809      4.636600      6.759311
  H       1.030860      4.411113      8.416420
  H       0.420895      1.301241      5.045904
  H       0.306929      3.065040      5.079225
  H       0.117332      1.097051      7.424819
  H       1.395265      2.317327      7.186535
  H      -2.094988      1.227966     10.156711
  H      -1.320871      0.523615      8.733201
  H      -1.180361      3.417347      9.744273
  H       0.175546      2.252638      9.641622
  C      -3.328163      5.800835      7.657521
  C      -4.244698      4.689755      7.211890
  C      -5.295508      4.679825      6.212665
  C      -5.464921      3.449809      5.634006
  N      -4.431245      2.531294      5.901333
  C      -4.558989      1.266504      5.441703
  N      -5.523502      0.771737      4.703745
  C      -6.536713      1.643767      4.345263
  C      -7.571697      1.169939      3.516744
  C      -8.612847      2.005510      3.139832
  C      -8.655242      3.330538      3.602119
  C      -7.646708      3.811897      4.430374
  C      -6.566770      2.990437      4.800529
  C      -1.883982      1.772939      4.073660
  C      -1.825138      0.294642      3.807367
  C      -2.637601     -0.425629      3.007794
  C      -3.688018      0.106158      2.139813
  N      -3.530226      1.330353      1.629774
  C      -4.483355      1.775185      0.773125
  N      -5.546653      1.129422      0.333538
  C      -5.752376     -0.112779      0.869130
  C      -6.914853     -0.835689      0.503170
  C      -7.189810     -2.050354      1.097130
  C      -6.317436     -2.588638      2.072034
  C      -5.164142     -1.916863      2.423385
  C      -4.847359     -0.676581      1.819875
  C      -4.002161      0.854299      8.451802
  C      -5.374706      1.440360      8.536524
  C      -6.551156      0.919276      8.120070
  C      -6.758800     -0.332588      7.403515
  N      -5.813049     -1.279384      7.461813
  C      -5.992875     -2.389682      6.710419
  N      -7.009704     -2.687533      5.923210
  C      -8.018922     -1.763698      5.882584
  C      -9.151070     -2.027388      5.073893
  C     -10.192650     -1.124058      5.018764
  C     -10.135728      0.077054      5.759021
  C      -9.034707      0.366263      6.540246
  C      -7.955217     -0.545953      6.630362
  H      -3.109103      6.522658      6.841659
  H      -3.669941      6.386469      8.539565
  H      -4.522585      4.076168      8.086938
  H      -5.917755      5.543647      5.978987
  H      -3.742717      0.591001      5.703788
  H      -7.535571      0.130194      3.191262
  H      -9.407440      1.626055      2.494817
  H      -9.479663      3.984843      3.313500
  H      -7.689456      4.839939      4.794441
  H      -1.212593      2.310603      3.369505
  H      -2.884431      2.151345      3.843933
  H      -1.081966     -0.257359      4.391775
  H      -2.522375     -1.511616      3.013496
  H      -4.330823      2.789271      0.389014
  H      -7.587795     -0.385435     -0.227924
  H      -8.097907     -2.594000      0.829942
  H      -6.568836     -3.528644      2.565141
  H      -4.518211     -2.322143      3.201991
  H      -3.846733      0.299609      9.400132
  H      -3.966159      0.065633      7.682639
  H      -5.414845      2.420217      9.022629
  H      -7.437105      1.534291      8.278791
  H      -5.188491     -3.131312      6.771361
  H      -9.167127     -2.960316      4.508544
  H     -11.063933     -1.332825      4.395236
  H     -10.957358      0.791802      5.695214
  H      -8.995941      1.314811      7.074578
  N      -2.446908      4.328325      5.213290
  N      -2.839275      4.575655      4.092851
  H      -2.265743      5.311169      3.615296
92
Coordinates from ORCA-job orca E -6254.832982166224
  N      -2.200785      4.935152      7.918327
  Mo     -2.569059      3.245467      6.845261
  N      -2.942167      1.853944      8.315597
  C      -1.799070      1.471954      9.135727
  C      -0.773526      2.586861      9.178483
  N      -0.506917      3.064950      7.796421
  C       0.126050      4.408064      7.790768
  C      -0.897385      5.437330      8.263096
  C       0.315057      2.080800      7.041378
  C      -0.072158      2.124191      5.583515
  N      -1.519220      2.038258      5.465772
  H      -0.692621      6.407287      7.767724
  H      -0.806538      5.620265      9.354435
  H       0.418429      4.613836      6.752821
  H       1.037535      4.399323      8.414232
  H       0.410332      1.277102      5.060268
  H       0.315039      3.041727      5.087489
  H       0.090048      1.082870      7.438135
  H       1.386533      2.285258      7.202504
  H      -2.114641      1.258576     10.175096
  H      -1.338683      0.529579      8.764010
  H      -1.180315      3.433269      9.743794
  H       0.167637      2.257910      9.652478
  C      -3.311676      5.811826      7.648806
  C      -4.235616      4.702808      7.213250
  C      -5.286154      4.692915      6.212331
  C      -5.460280      3.462735      5.636288
  N      -4.430753      2.539414      5.904511
  C      -4.564884      1.274973      5.445377
  N      -5.533371      0.782868      4.711091
  C      -6.543585      1.658750      4.353375
  C      -7.583097      1.188038      3.528649
  C      -8.620272      2.027946      3.150822
  C      -8.654106      3.354945      3.608061
  C      -7.640999      3.833452      4.432476
  C      -6.565199      3.007074      4.804004
  C      -1.887902      1.771604      4.077137
  C      -1.835950      0.292761      3.811652
  C      -2.653070     -0.425296      3.014803
  C      -3.705135      0.108541      2.149566
  N      -3.547961      1.333661      1.641207
  C      -4.504839      1.781283      0.790329
  N      -5.569467      1.136763      0.352095
  C      -5.772744     -0.107482      0.883707
  C      -6.934851     -0.830674      0.517172
  C      -7.206918     -2.048007      1.106823
  C      -6.332246     -2.588478      2.078326
  C      -5.179455     -1.916355      2.430602
  C      -4.865030     -0.673654      1.830687
  C      -4.008194      0.864081      8.454817
  C      -5.383463      1.445672      8.520154
  C      -6.553655      0.915918      8.097575
  C      -6.749127     -0.340449      7.386129
  N      -5.794788     -1.278414      7.448080
  C      -5.960893     -2.390240      6.696144
  N      -6.971528     -2.697473      5.904217
  C      -7.990444     -1.784150      5.861673
  C      -9.118304     -2.060131      5.051163
  C     -10.170723     -1.169229      4.995932
  C     -10.128989      0.031164      5.738065
  C      -9.032148      0.332498      6.520641
  C      -7.941792     -0.566717      6.610968
  H      -3.087903      6.525864      6.827388
  H      -3.649532      6.407203      8.525988
  H      -4.515992      4.099528      8.095374
  H      -5.908494      5.556877      5.979508
  H      -3.750680      0.596679      5.706317
  H      -7.552661      0.147282      3.205814
  H      -9.418384      1.650424      2.509008
  H      -9.475356      4.012933      3.318786
  H      -7.677098      4.863073      4.792642
  H      -1.213402      2.305534      3.373141
  H      -2.886494      2.154012      3.846409
  H      -1.093939     -0.261849      4.395143
  H      -2.541210     -1.511592      3.020727
  H      -4.353919      2.796875      0.409802
  H      -7.609800     -0.378479     -0.210865
  H      -8.114865     -2.591741      0.839242
  H      -6.581601     -3.530540      2.568543
  H      -4.532300     -2.323936      3.206932
  H      -3.860967      0.318495      9.409719
  H      -3.960936      0.068397      7.693306
  H      -5.432186      2.429228      8.997708
  H      -7.443143      1.529060      8.243036
  H      -5.148924     -3.123456      6.759866
  H      -9.123013     -2.992984      4.485433
  H     -11.038976     -1.387752      4.371529
  H     -10.959167      0.736022      5.674604
  H      -9.006101      1.280434      7.056851
  N      -2.434318      4.329214      5.215331
  N      -2.815729      4.584613      4.093321
  H      -2.234673      5.318944      3.623355
92
Coordinates from ORCA-job orca E -6254.833007946532
  N      -2.195928      4.939119      7.918536
  Mo     -2.566278      3.247856      6.846284
  N      -2.943455      1.861864      8.318206
  C      -1.806122      1.486375      9.150732
  C      -0.775836      2.597535      9.183697
  N      -0.507944      3.064090      7.797993
  C       0.130861      4.403962      7.782226
  C      -0.888071      5.443701      8.242899
  C       0.307805      2.070577      7.048447
  C      -0.075484      2.111413      5.589005
  N      -1.522556      2.037868      5.467268
  H      -0.683286      6.403619      7.727937
  H      -0.789423      5.647040      9.329874
  H       0.428377      4.598319      6.743561
  H       1.040355      4.397729      8.408659
  H       0.401841      1.257905      5.071286
  H       0.321021      3.022842      5.089072
  H       0.073031      1.076073      7.447996
  H       1.380592      2.266655      7.211344
  H      -2.127531      1.288737     10.191341
  H      -1.348674      0.536788      8.793619
  H      -1.178883      3.450326      9.742088
  H       0.163888      2.268342      9.660451
  C      -3.305022      5.816788      7.645276
  C      -4.232574      4.708439      7.215175
  C      -5.282782      4.700583      6.213027
  C      -5.457243      3.470444      5.638008
  N      -4.429556      2.545327      5.908790
  C      -4.563109      1.281546      5.448102
  N      -5.530390      0.790957      4.710559
  C      -6.540018      1.667728      4.352689
  C      -7.580396      1.197789      3.528282
  C      -8.617080      2.038268      3.150505
  C      -8.649759      3.365306      3.607304
  C      -7.636306      3.842727      4.432019
  C      -6.561650      3.015491      4.804278
  C      -1.890339      1.769476      4.078289
  C      -1.849066      0.289181      3.816980
  C      -2.669901     -0.425308      3.021041
  C      -3.714672      0.113937      2.150991
  N      -3.545155      1.337145      1.641463
  C      -4.495076      1.792303      0.787113
  N      -5.563583      1.155993      0.345487
  C      -5.778550     -0.086455      0.876595
  C      -6.944862     -0.800461      0.505478
  C      -7.229525     -2.015078      1.094751
  C      -6.363459     -2.561848      2.070334
  C      -5.206445     -1.899245      2.426882
  C      -4.879130     -0.659495      1.827698
  C      -4.009108      0.871174      8.458113
  C      -5.386737      1.447806      8.506400
  C      -6.553237      0.908748      8.084203
  C      -6.744745     -0.356318      7.388011
  N      -5.790660     -1.293296      7.465818
  C      -5.952944     -2.414058      6.726741
  N      -6.958910     -2.731307      5.932789
  C      -7.978814     -1.820092      5.875577
  C      -9.102257     -2.106873      5.062843
  C     -10.156648     -1.219111      4.993913
  C     -10.120842     -0.011417      5.724205
  C      -9.027606      0.300756      6.507842
  C      -7.934897     -0.594154      6.611557
  H      -3.080290      6.526328      6.820216
  H      -3.640273      6.418176      8.519465
  H      -4.515095      4.111614      8.099754
  H      -5.907420      5.563807      5.983458
  H      -3.750532      0.602064      5.711868
  H      -7.549849      0.156952      3.205626
  H      -9.415649      1.661151      2.508961
  H      -9.470188      4.024285      3.317953
  H      -7.671559      4.872686      4.791371
  H      -1.211557      2.297811      3.374468
  H      -2.886176      2.157069      3.845469
  H      -1.113863     -0.269709      4.405093
  H      -2.568684     -1.512690      3.032470
  H      -4.333508      2.806324      0.406771
  H      -7.612889     -0.343141     -0.225777
  H      -8.140641     -2.551687      0.823486
  H      -6.622957     -3.500893      2.561059
  H      -4.566947     -2.311857      3.206879
  H      -3.868000      0.336396      9.420228
  H      -3.951718      0.068377      7.704877
  H      -5.442274      2.437386      8.970572
  H      -7.443605      1.523565      8.215645
  H      -5.141176     -3.145863      6.803873
  H      -9.102521     -3.045912      4.507395
  H     -11.022036     -1.446388      4.368611
  H     -10.952440      0.690806      5.650200
  H      -9.007214      1.254732      7.033439
  N      -2.425669      4.330310      5.217339
  N      -2.794335      4.596446      4.094244
  H      -2.193977      5.316995      3.627337
92
Coordinates from ORCA-job orca E -6254.833027447173
  N      -2.196926      4.938945      7.918714
  Mo     -2.566354      3.248401      6.844813
  N      -2.942905      1.859495      8.314573
  C      -1.804222      1.479201      9.142438
  C      -0.775253      2.591259      9.182027
  N      -0.506915      3.064949      7.798654
  C       0.130335      4.405617      7.790733
  C      -0.891052      5.441660      8.253450
  C       0.312167      2.076409      7.045452
  C      -0.073085      2.118062      5.586853
  N      -1.519772      2.038376      5.466748
  H      -0.684645      6.405133      7.745829
  H      -0.797455      5.637860      9.342155
  H       0.430348      4.605826      6.753945
  H       1.038059      4.396984      8.419644
  H       0.407069      1.267565      5.066777
  H       0.319148      3.032159      5.088408
  H       0.083796      1.080011      7.443735
  H       1.384234      2.277457      7.206861
  H      -2.124185      1.274409     10.182150
  H      -1.345836      0.532771      8.778950
  H      -1.179246      3.440477      9.745061
  H       0.164754      2.260571      9.657179
  C      -3.306470      5.816713      7.648299
  C      -4.232462      4.708964      7.213373
  C      -5.281855      4.702382      6.210932
  C      -5.457400      3.472730      5.634231
  N      -4.430908      2.546495      5.904299
  C      -4.566128      1.282854      5.443967
  N      -5.534163      0.793587      4.706837
  C      -6.542704      1.671558      4.348837
  C      -7.584121      1.202794      3.525173
  C      -8.619432      2.044882      3.147366
  C      -8.649869      3.372200      3.603683
  C      -7.635914      3.848266      4.428447
  C      -6.562388      3.019382      4.800643
  C      -1.887953      1.770024      4.077721
  C      -1.845953      0.289869      3.817308
  C      -2.666862     -0.426906      3.023258
  C      -3.713373      0.109349      2.153641
  N      -3.545417      1.330924      1.639496
  C      -4.496372      1.782199      0.784035
  N      -5.565216      1.143805      0.346746
  C      -5.779225     -0.096429      0.883358
  C      -6.946993     -0.811275      0.518200
  C      -7.231627     -2.022555      1.114268
  C      -6.363591     -2.565519      2.090338
  C      -5.204923     -1.902568      2.440408
  C      -4.878172     -0.665632      1.835120
  C      -4.009158      0.869424      8.453700
  C      -5.386492      1.446704      8.503517
  C      -6.552761      0.907973      8.080363
  C      -6.743040     -0.354756      7.379688
  N      -5.785905     -1.289308      7.450379
  C      -5.948319     -2.408037      6.708183
  N      -6.956913     -2.725465      5.917672
  C      -7.979170     -1.816500      5.867015
  C      -9.104485     -2.102646      5.056596
  C     -10.160333     -1.216363      4.993207
  C     -10.124229     -0.010433      5.726638
  C      -9.029318      0.301195      6.508082
  C      -7.935052     -0.592450      6.606081
  H      -3.082118      6.530010      6.826409
  H      -3.642926      6.413999      8.524754
  H      -4.513139      4.107578      8.095943
  H      -5.904953      5.566654      5.981170
  H      -3.754734      0.601803      5.707576
  H      -7.555922      0.161428      3.203901
  H      -9.418739      1.668889      2.506108
  H      -9.469146      4.032426      3.313945
  H      -7.669639      4.878367      4.787550
  H      -1.209785      2.298682      3.373530
  H      -2.884057      2.157700      3.845198
  H      -1.109552     -0.267603      4.405253
  H      -2.564424     -1.514116      3.036938
  H      -4.335787      2.794762      0.399069
  H      -7.616069     -0.357217     -0.214121
  H      -8.143635     -2.559877      0.847582
  H      -6.622692     -3.501948      2.586255
  H      -4.563675     -2.311989      3.220630
  H      -3.868206      0.332853      9.414798
  H      -3.952716      0.067684      7.699179
  H      -5.442653      2.434609      8.971243
  H      -7.444042      1.520641      8.215993
  H      -5.134416     -3.138181      6.779383
  H      -9.104656     -3.039872      4.498128
  H     -11.027087     -1.443204      4.369658
  H     -10.956953      0.690842      5.656837
  H      -9.008665      1.253999      7.035785
  N      -2.426330      4.330193      5.217173
  N      -2.792547      4.599578      4.093947
  H      -2.195928      5.327557      3.633928
92
Coordinates from ORCA-job orca E -6254.833041429016
  N      -2.196577      4.938638      7.919758
  Mo     -2.567626      3.248401      6.845030
  N      -2.945305      1.860550      8.315904
  C      -1.805386      1.478230      9.140855
  C      -0.776831      2.590837      9.182204
  N      -0.508377      3.064052      7.798592
  C       0.130375      4.403924      7.789497
  C      -0.889829      5.440604      8.253360
  C       0.310410      2.074391      7.046176
  C      -0.074936      2.116050      5.587872
  N      -1.521726      2.036525      5.467135
  H      -0.683488      6.403903      7.745360
  H      -0.795073      5.637132      9.341855
  H       0.428698      4.604096      6.752232
  H       1.039186      4.394067      8.416774
  H       0.404923      1.265798      5.067081
  H       0.317265      3.030350      5.089697
  H       0.082265      1.078370      7.445340
  H       1.382578      2.274943      7.207519
  H      -2.123980      1.270818     10.180530
  H      -1.347060      0.532696      8.775478
  H      -1.181383      3.439597      9.745436
  H       0.163144      2.260521      9.657657
  C      -3.303844      5.818265      7.647132
  C      -4.230975      4.711032      7.212832
  C      -5.280593      4.703858      6.210353
  C      -5.457758      3.474139      5.634542
  N      -4.431784      2.547312      5.904551
  C      -4.568169      1.283379      5.445604
  N      -5.536940      0.793993      4.709803
  C      -6.545206      1.672231      4.351394
  C      -7.586645      1.203624      3.527857
  C      -8.620981      2.046435      3.148827
  C      -8.650114      3.374228      3.603794
  C      -7.635995      3.850197      4.428407
  C      -6.563248      3.020684      4.801622
  C      -1.888254      1.770204      4.077183
  C      -1.843959      0.290958      3.814036
  C      -2.663559     -0.425938      3.018631
  C      -3.711905      0.110074      2.151400
  N      -3.548879      1.334025      1.641411
  C      -4.501479      1.784349      0.787072
  N      -5.568324      1.143648      0.348601
  C      -5.778420     -0.098411      0.882594
  C      -6.944810     -0.815561      0.517099
  C      -7.225551     -2.028925      1.110806
  C      -6.354913     -2.571769      2.084808
  C      -5.197650     -1.906495      2.434781
  C      -4.874728     -0.667498      1.831721
  C      -4.011519      0.870553      8.455911
  C      -5.388658      1.448391      8.504520
  C      -6.554544      0.909233      8.080880
  C      -6.743983     -0.353181      7.379617
  N      -5.785480     -1.286627      7.448302
  C      -5.948110     -2.405403      6.706222
  N      -6.957828     -2.723763      5.917487
  C      -7.980796     -1.815501      5.868240
  C      -9.107143     -2.102370      5.059396
  C     -10.163471     -1.216730      4.997202
  C     -10.127033     -0.010512      5.730322
  C      -9.031451      0.301664      6.510566
  C      -7.936735     -0.591564      6.607408
  H      -3.078128      6.529839      6.824022
  H      -3.639603      6.417739      8.522320
  H      -4.511567      4.110591      8.097086
  H      -5.902313      5.568858      5.979547
  H      -3.756915      0.602036      5.708297
  H      -7.559844      0.161627      3.208480
  H      -9.420379      1.670759      2.507523
  H      -9.468369      4.035172      3.312804
  H      -7.668837      4.880783      4.786221
  H      -1.209944      2.301161      3.374710
  H      -2.884242      2.158052      3.843956
  H      -1.106410     -0.266294      4.400759
  H      -2.558743     -1.512894      3.030256
  H      -4.344432      2.798455      0.404738
  H      -7.615642     -0.361805     -0.213771
  H      -8.136137     -2.568387      0.843628
  H      -6.610984     -3.509892      2.579112
  H      -4.554256     -2.315557      3.213419
  H      -3.871235      0.334823      9.417546
  H      -3.954982      0.067795      7.702489
  H      -5.445751      2.436364      8.971984
  H      -7.446144      1.521388      8.217053
  H      -5.133578     -3.135128      6.776007
  H      -9.107325     -3.039489      4.500786
  H     -11.030729     -1.444056      4.374542
  H     -10.960155      0.690351      5.661544
  H      -9.010797      1.254577      7.038069
  N      -2.424481      4.329404      5.218443
  N      -2.787451      4.603036      4.095194
  H      -2.188256      5.331252      3.638957
92
Coordinates from ORCA-job orca E -6254.833061609422
  N      -2.195043      4.939475      7.922490
  Mo     -2.567202      3.250111      6.845388
  N      -2.947071      1.863092      8.316198
  C      -1.806784      1.478482      9.139534
  C      -0.777726      2.590794      9.182520
  N      -0.508749      3.064239      7.798922
  C       0.131731      4.403166      7.789819
  C      -0.887310      5.441267      8.253180
  C       0.309755      2.073890      7.046438
  C      -0.076624      2.114273      5.588382
  N      -1.523442      2.034841      5.468421
  H      -0.680965      6.403361      7.742775
  H      -0.791192      5.640329      9.341041
  H       0.430482      4.603064      6.752647
  H       1.040496      4.391937      8.417128
  H       0.402634      1.263690      5.067567
  H       0.315398      3.028185      5.089217
  H       0.082784      1.078157      7.446904
  H       1.381969      2.274905      7.206854
  H      -2.124883      1.269149     10.179052
  H      -1.349002      0.533330      8.772786
  H      -1.182167      3.439291      9.746145
  H       0.162046      2.260029      9.658043
  C      -3.300242      5.820923      7.648234
  C      -4.228590      4.715092      7.212409
  C      -5.277714      4.709570      6.209718
  C      -5.457004      3.480218      5.633922
  N      -4.433204      2.551356      5.904866
  C      -4.571927      1.287498      5.446857
  N      -5.541656      0.799526      4.711210
  C      -6.548051      1.679612      4.351982
  C      -7.590467      1.212438      3.528898
  C      -8.622835      2.057249      3.148743
  C      -8.648736      3.385665      3.602064
  C      -7.633685      3.860171      4.426359
  C      -6.563028      3.028530      4.800834
  C      -1.890922      1.768494      4.078658
  C      -1.848042      0.289333      3.816187
  C      -2.668907     -0.427822      3.022104
  C      -3.717076      0.108494      2.155077
  N      -3.553502      1.332097      1.644535
  C      -4.505193      1.782119      0.788973
  N      -5.571953      1.141509      0.350255
  C      -5.783430     -0.099581      0.885879
  C      -6.950518     -0.815975      0.520898
  C      -7.232791     -2.028237      1.116073
  C      -6.362972     -2.570786      2.091060
  C      -5.205065     -1.906323      2.440317
  C      -4.880564     -0.668434      1.835814
  C      -4.013325      0.873003      8.455667
  C      -5.391077      1.449645      8.498973
  C      -6.555053      0.907335      8.073768
  C      -6.741081     -0.356821      7.374891
  N      -5.779912     -1.287514      7.445084
  C      -5.939682     -2.408208      6.705343
  N      -6.948601     -2.730892      5.917337
  C      -7.973686     -1.825166      5.865813
  C      -9.098991     -2.116396      5.057013
  C     -10.157219     -1.233314      4.992104
  C     -10.123881     -0.025348      5.722545
  C      -9.029526      0.290952      6.502901
  C      -7.932919     -0.599634      6.602513
  H      -3.073005      6.532041      6.825047
  H      -3.635929      6.421368      8.522790
  H      -4.509212      4.113819      8.096117
  H      -5.897950      5.575729      5.979188
  H      -3.762670      0.604327      5.710781
  H      -7.565880      0.169869      3.211127
  H      -9.422901      1.682921      2.507481
  H      -9.465154      4.048403      3.309978
  H      -7.664395      4.891270      4.782891
  H      -1.212404      2.299031      3.375923
  H      -2.886441      2.157826      3.845580
  H      -1.110424     -0.268117      4.402658
  H      -2.564854     -1.514802      3.034825
  H      -4.346922      2.795579      0.405514
  H      -7.620519     -0.362376     -0.210829
  H      -8.143826     -2.567157      0.849355
  H      -6.620183     -3.507943      2.586614
  H      -4.562238     -2.314972      3.219630
  H      -3.875391      0.339744      9.419062
  H      -3.953644      0.068427      7.704429
  H      -5.451605      2.438557      8.963928
  H      -7.447832      1.518449      8.206931
  H      -5.123064     -3.135553      6.776052
  H      -9.096565     -3.054686      4.500372
  H     -11.023460     -1.463919      4.369235
  H     -10.958486      0.673540      5.651778
  H      -9.011859      1.245080      7.028324
  N      -2.419353      4.329468      5.221130
  N      -2.773179      4.613413      4.097649
  H      -2.164560      5.338501      3.649106
92
Coordinates from ORCA-job orca E -6254.833092137492
  N      -2.193882      4.939571      7.928341
  Mo     -2.566897      3.251669      6.845784
  N      -2.950802      1.867550      8.318322
  C      -1.809713      1.479993      9.139192
  C      -0.779426      2.591321      9.182630
  N      -0.510040      3.063744      7.798546
  C       0.133013      4.401358      7.787938
  C      -0.883875      5.442679      8.249621
  C       0.307811      2.071716      7.046670
  C      -0.080499      2.109200      5.589083
  N      -1.527547      2.030092      5.470332
  H      -0.679010      6.401416      7.732177
  H      -0.783469      5.648852      9.335693
  H       0.431982      4.599364      6.750482
  H       1.042055      4.388643      8.414817
  H       0.397747      1.257881      5.068594
  H       0.311127      3.022181      5.087694
  H       0.082605      1.076680      7.449889
  H       1.380080      2.273580      7.205461
  H      -2.126496      1.268609     10.178818
  H      -1.353388      0.534681      8.770949
  H      -1.183534      3.440388      9.745565
  H       0.160070      2.260387      9.658493
  C      -3.294881      5.824141      7.648257
  C      -4.225259      4.720550      7.210682
  C      -5.272822      4.717686      6.206670
  C      -5.454765      3.488474      5.631523
  N      -4.434351      2.556759      5.905620
  C      -4.576186      1.292667      5.450030
  N      -5.546855      0.805959      4.714450
  C      -6.550220      1.688490      4.352619
  C      -7.593658      1.222677      3.530005
  C      -8.622814      2.070081      3.146530
  C      -8.644124      3.399897      3.595946
  C      -7.628092      3.873053      4.419831
  C      -6.560984      3.038545      4.797924
  C      -1.895751      1.766828      4.079878
  C      -1.854004      0.288302      3.815711
  C      -2.676370     -0.427916      3.022249
  C      -3.723381      0.110430      2.155423
  N      -3.557027      1.333094      1.643706
  C      -4.506922      1.784234      0.786778
  N      -5.575039      1.145617      0.348201
  C      -5.790100     -0.093930      0.885996
  C      -6.959245     -0.807607      0.522091
  C      -7.244737     -2.018389      1.118727
  C      -6.376166     -2.562215      2.094180
  C      -5.216558     -1.900254      2.442546
  C      -4.888841     -0.663886      1.836637
  C      -4.017470      0.877879      8.459750
  C      -5.396282      1.452661      8.490149
  C      -6.557417      0.904194      8.063924
  C      -6.739594     -0.365049      7.373465
  N      -5.776376     -1.293131      7.451067
  C      -5.932445     -2.419121      6.718757
  N      -6.939726     -2.749927      5.931978
  C      -7.966664     -1.846785      5.872602
  C      -9.090111     -2.146447      5.064295
  C     -10.150131     -1.266141      4.990980
  C     -10.120552     -0.053022      5.712841
  C      -9.028166      0.271213      6.492886
  C      -7.929741     -0.616048      6.600783
  H      -3.063903      6.532734      6.823810
  H      -3.631170      6.428220      8.520117
  H      -4.506259      4.118266      8.094003
  H      -5.890832      5.585482      5.976403
  H      -3.769923      0.607251      5.717062
  H      -7.571555      0.179204      3.214906
  H      -9.423404      1.697160      2.505094
  H      -9.457665      4.064999      3.301209
  H      -7.655850      4.905260      4.773360
  H      -1.217081      2.298963      3.378339
  H      -2.890688      2.158112      3.847540
  H      -1.116611     -0.270245      4.401436
  H      -2.573948     -1.515006      3.035479
  H      -4.345235      2.796560      0.401785
  H      -7.628026     -0.352789     -0.210003
  H      -8.157351     -2.555167      0.853048
  H      -6.635568     -3.498233      2.590723
  H      -4.574367     -2.309644      3.222049
  H      -3.884629      0.353584      9.428942
  H      -3.951554      0.066475      7.716246
  H      -5.462393      2.445363      8.945990
  H      -7.451215      1.515686      8.188251
  H      -5.114516     -3.144300      6.795655
  H      -9.084592     -3.088868      4.514691
  H     -11.014748     -1.503113      4.368236
  H     -10.956399      0.643707      5.635668
  H      -9.014472      1.229071      7.011612
  N      -2.407060      4.328236      5.227415
  N      -2.738259      4.635884      4.103574
  H      -2.112612      5.359304      3.676579
92
Coordinates from ORCA-job orca E -6254.833108771808
  N      -2.193409      4.939295      7.931480
  Mo     -2.566241      3.252250      6.845877
  N      -2.953242      1.870837      8.321121
  C      -1.811766      1.482420      9.141072
  C      -0.780290      2.592514      9.183189
  N      -0.510298      3.063555      7.798625
  C       0.133598      4.400945      7.786908
  C      -0.882500      5.443785      8.247689
  C       0.307066      2.070368      7.047558
  C      -0.082356      2.105230      5.590018
  N      -1.529562      2.025392      5.472556
  H      -0.679004      6.400968      7.726885
  H      -0.779911      5.653125      9.332903
  H       0.432358      4.597548      6.749121
  H       1.042915      4.387845      8.413374
  H       0.395617      1.253335      5.070289
  H       0.308392      3.017729      5.087043
  H       0.082492      1.075949      7.452773
  H       1.379368      2.272862      7.205257
  H      -2.127846      1.270993     10.180955
  H      -1.356522      0.536458      8.772623
  H      -1.183772      3.442750      9.744841
  H       0.158931      2.261363      9.659381
  C      -3.292179      5.825505      7.646215
  C      -4.222850      4.723285      7.206169
  C      -5.268062      4.721814      6.200047
  C      -5.452334      3.491992      5.626806
  N      -4.434701      2.558167      5.904078
  C      -4.580352      1.293073      5.452437
  N      -5.552186      0.807103      4.717766
  C      -6.552368      1.691829      4.352593
  C      -7.596816      1.226807      3.530740
  C      -8.623076      2.076235      3.143940
  C      -8.640426      3.407554      3.589155
  C      -7.623381      3.880057      4.412171
  C      -6.559325      3.043245      4.793714
  C      -1.899497      1.764166      4.082065
  C      -1.858902      0.285937      3.815985
  C      -2.683088     -0.428244      3.022555
  C      -3.730530      0.113042      2.157891
  N      -3.563170      1.336498      1.648777
  C      -4.513489      1.790707      0.794092
  N      -5.582603      1.154315      0.354675
  C      -5.798519     -0.086313      0.889713
  C      -6.968361     -0.798210      0.524755
  C      -7.254300     -2.010292      1.118448
  C      -6.385602     -2.557273      2.091987
  C      -5.225475     -1.896848      2.441692
  C      -4.897311     -0.659181      1.838624
  C      -4.020184      0.881743      8.463547
  C      -5.399520      1.455468      8.485880
  C      -6.558737      0.903535      8.058809
  C      -6.737587     -0.369248      7.373917
  N      -5.773137     -1.295440      7.457887
  C      -5.925449     -2.424944      6.730221
  N      -6.930141     -2.760777      5.942252
  C      -7.958763     -1.859844      5.877047
  C      -9.079704     -2.165006      5.067405
  C     -10.141268     -1.286976      4.987874
  C     -10.115725     -0.070993      5.704939
  C      -9.025793      0.258499      6.486259
  C      -7.925746     -0.625979      6.600074
  H      -3.057404      6.532556      6.821539
  H      -3.630614      6.431274      8.516101
  H      -4.506417      4.120223      8.087941
  H      -5.883779      5.590796      5.968109
  H      -3.776426      0.605974      5.722133
  H      -7.577415      0.182537      3.218208
  H      -9.424333      1.703934      2.502974
  H      -9.451664      4.074304      3.291806
  H      -7.648037      4.913468      4.762388
  H      -1.221064      2.296707      3.380542
  H      -2.894306      2.156567      3.851469
  H      -1.120832     -0.273949      4.399513
  H      -2.581039     -1.515432      3.032997
  H      -4.351396      2.803990      0.412000
  H      -7.637408     -0.340834     -0.205517
  H      -8.167658     -2.545548      0.852219
  H      -6.645125     -3.494633      2.585928
  H      -4.583001     -2.308604      3.219717
  H      -3.890701      0.362943      9.436264
  H      -3.950776      0.066182      7.724818
  H      -5.468408      2.450485      8.936178
  H      -7.453499      1.514848      8.176989
  H      -5.106029     -3.147949      6.811478
  H      -9.071206     -3.109810      4.521930
  H     -11.004006     -1.528182      4.364154
  H     -10.952675      0.623885      5.622986
  H      -9.015171      1.218350      7.001392
  N      -2.396768      4.326973      5.231128
  N      -2.712715      4.648917      4.106944
  H      -2.071282      5.364778      3.690933
92
Coordinates from ORCA-job orca E -6254.833128175397
  N      -2.195301      4.937142      7.936135
  Mo     -2.567353      3.251716      6.845924
  N      -2.955642      1.871843      8.325004
  C      -1.811976      1.481343      9.140987
  C      -0.779601      2.590311      9.181634
  N      -0.510578      3.062506      7.797163
  C       0.132200      4.400856      7.786526
  C      -0.884057      5.443040      8.249305
  C       0.306602      2.070445      7.044731
  C      -0.085587      2.103973      5.587746
  N      -1.533043      2.020667      5.473388
  H      -0.682549      6.400682      7.728807
  H      -0.779499      5.651215      9.334545
  H       0.429645      4.598135      6.748475
  H       1.042222      4.387351      8.411943
  H       0.393267      1.253163      5.067129
  H       0.301590      3.017618      5.084166
  H       0.083879      1.075838      7.450672
  H       1.378877      2.274595      7.200411
  H      -2.125015      1.267415     10.181256
  H      -1.358104      0.535810      8.768763
  H      -1.182172      3.440865      9.743576
  H       0.160035      2.258484      9.656497
  C      -3.292716      5.824467      7.645633
  C      -4.222396      4.723625      7.201480
  C      -5.264968      4.723485      6.192849
  C      -5.449531      3.492558      5.621650
  N      -4.433853      2.558312      5.904671
  C      -4.580507      1.291675      5.457190
  N      -5.551970      0.804602      4.722654
  C      -6.549967      1.689797      4.352508
  C      -7.594124      1.223420      3.530972
  C      -8.618021      2.073168      3.138708
  C      -8.633484      3.406537      3.577910
  C      -7.616929      3.880559      4.400615
  C      -6.555475      3.043083      4.787836
  C      -1.905081      1.764563      4.082177
  C      -1.860418      0.287256      3.810290
  C      -2.685066     -0.425308      3.016162
  C      -3.735201      0.117683      2.155445
  N      -3.568358      1.341475      1.647319
  C      -4.521200      1.797463      0.796595
  N      -5.591808      1.162119      0.358938
  C      -5.806357     -0.079620      0.892167
  C      -6.976421     -0.791527      0.528403
  C      -7.260243     -2.004967      1.120369
  C      -6.389379     -2.553266      2.091062
  C      -5.228981     -1.892703      2.440010
  C      -4.902995     -0.653736      1.838352
  C      -4.023254      0.884201      8.470187
  C      -5.402595      1.458090      8.485039
  C      -6.561293      0.904802      8.058296
  C      -6.739653     -0.371120      7.378788
  N      -5.776131     -1.297501      7.469191
  C      -5.926057     -2.429355      6.744590
  N      -6.928075     -2.767374      5.954174
  C      -7.956711     -1.866747      5.883551
  C      -9.075521     -2.174955      5.072285
  C     -10.137277     -1.297402      4.987374
  C     -10.113927     -0.079362      5.700730
  C      -9.025992      0.252969      6.483702
  C      -7.925783     -0.630597      6.602799
  H      -3.053503      6.530793      6.821768
  H      -3.634584      6.430548      8.513934
  H      -4.508802      4.118097      8.080516
  H      -5.878638      5.593239      5.958494
  H      -3.778085      0.604581      5.731657
  H      -7.576072      0.178221      3.221717
  H      -9.418883      1.699591      2.497987
  H      -9.443024      4.073409      3.276252
  H      -7.639774      4.915495      4.746402
  H      -1.229370      2.301607      3.381557
  H      -2.901678      2.154385      3.855823
  H      -1.119397     -0.272890      4.389743
  H      -2.580485     -1.512339      3.021352
  H      -4.359799      2.811189      0.415457
  H      -7.647510     -0.333070     -0.199324
  H      -8.174108     -2.539966      0.855312
  H      -6.647047     -3.492151      2.583092
  H      -4.584541     -2.305412      3.215892
  H      -3.897120      0.372176      9.447136
  H      -3.951859      0.063186      7.737474
  H      -5.471899      2.455542      8.929961
  H      -7.455915      1.517343      8.170953
  H      -5.107069     -3.152169      6.831149
  H      -9.065658     -3.121719      4.530238
  H     -10.998530     -1.540896      4.362493
  H     -10.950911      0.614993      5.614526
  H      -9.016617      1.214038      6.996588
  N      -2.386004      4.326925      5.236933
  N      -2.682888      4.666550      4.112736
  H      -2.028148      5.380592      3.714729
92
Coordinates from ORCA-job orca E -6254.833146176611
  N      -2.199398      4.934115      7.937484
  Mo     -2.567578      3.248966      6.845227
  N      -2.956269      1.870591      8.328677
  C      -1.810842      1.479403      9.141891
  C      -0.778720      2.588359      9.181127
  N      -0.510412      3.061641      7.796784
  C       0.129148      4.401989      7.787446
  C      -0.889181      5.441885      8.251777
  C       0.308027      2.071434      7.043932
  C      -0.085058      2.104124      5.587018
  N      -1.532472      2.015880      5.474065
  H      -0.688890      6.401146      7.734069
  H      -0.784999      5.646592      9.337731
  H       0.425774      4.600164      6.749315
  H       1.039353      4.389990      8.412612
  H       0.396561      1.255259      5.065852
  H       0.298019      3.019681      5.083883
  H       0.086517      1.076454      7.449714
  H       1.380061      2.277303      7.198996
  H      -2.121405      1.264150     10.182540
  H      -1.357332      0.534546      8.766876
  H      -1.181309      3.438830      9.743253
  H       0.161337      2.256605      9.655184
  C      -3.297113      5.820502      7.640669
  C      -4.223265      4.719343      7.191656
  C      -5.262506      4.718045      6.179489
  C      -5.446927      3.484836      5.612298
  N      -4.432535      2.551117      5.901088
  C      -4.580371      1.282069      5.459830
  N      -5.551984      0.792587      4.727314
  C      -6.548696      1.677126      4.352080
  C      -7.593560      1.207689      3.533210
  C      -8.615505      2.056893      3.135100
  C      -8.628760      3.393123      3.565704
  C      -7.612025      3.870233      4.386302
  C      -6.552544      3.032992      4.779465
  C      -1.905138      1.765974      4.081501
  C      -1.857232      0.289862      3.801805
  C      -2.681840     -0.419460      3.004969
  C      -3.735353      0.126169      2.149636
  N      -3.571358      1.352594      1.646847
  C      -4.527860      1.811700      0.801967
  N      -5.598733      1.176895      0.364065
  C      -5.809350     -0.068350      0.890697
  C      -6.978336     -0.781127      0.525586
  C      -7.258144     -1.998187      1.112081
  C      -6.384447     -2.549216      2.078544
  C      -5.224714     -1.887979      2.428640
  C      -4.902730     -0.645445      1.832157
  C      -4.025072      0.885357      8.477572
  C      -5.403592      1.461146      8.490620
  C      -6.563553      0.909407      8.065817
  C      -6.743992     -0.368009      7.389375
  N      -5.782611     -1.296103      7.483307
  C      -5.933063     -2.428872      6.760102
  N      -6.933970     -2.766131      5.967998
  C      -7.961486     -1.864330      5.895185
  C      -9.079887     -2.172362      5.083442
  C     -10.140829     -1.293813      4.996964
  C     -10.116921     -0.075075      5.708962
  C      -9.029209      0.257144      6.492246
  C      -7.929749     -0.627212      6.612844
  H      -3.053504      6.526781      6.818242
  H      -3.644289      6.425881      8.507283
  H      -4.514166      4.111940      8.068025
  H      -5.874796      5.587497      5.940669
  H      -3.777994      0.596037      5.737387
  H      -7.577848      0.160773      3.229808
  H      -9.416787      1.680576      2.496513
  H      -9.436976      4.059374      3.259200
  H      -7.632530      4.907304      4.725755
  H      -1.231475      2.307731      3.382785
  H      -2.903437      2.153414      3.859168
  H      -1.113946     -0.271805      4.376782
  H      -2.574993     -1.506351      3.002853
  H      -4.370193      2.828208      0.426686
  H      -7.652087     -0.320728     -0.198449
  H      -8.171345     -2.533808      0.845978
  H      -6.639254     -3.491138      2.566261
  H      -4.577982     -2.302830      3.201450
  H      -3.900107      0.377415      9.456949
  H      -3.955350      0.060803      7.748503
  H      -5.469980      2.459918      8.933288
  H      -7.457231      1.523600      8.176942
  H      -5.115531     -3.152899      6.849984
  H      -9.070852     -3.119871      4.542701
  H     -11.002034     -1.537261      4.372001
  H     -10.953286      0.619865      5.621389
  H      -9.018480      1.218462      7.004618
  N      -2.375546      4.324861      5.239704
  N      -2.657502      4.674809      4.114741
  H      -1.994265      5.388477      3.730198
92
Coordinates from ORCA-job orca E -6254.833162327379
  N      -2.204466      4.931253      7.941199
  Mo     -2.570156      3.247038      6.845793
  N      -2.955613      1.866626      8.331161
  C      -1.807064      1.473473      9.138973
  C      -0.776186      2.583588      9.178718
  N      -0.510736      3.061200      7.795312
  C       0.125125      4.403479      7.789436
  C      -0.895285      5.439328      8.258428
  C       0.308967      2.074941      7.039037
  C      -0.086444      2.109359      5.582797
  N      -1.533703      2.016406      5.472542
  H      -0.695869      6.401756      7.746402
  H      -0.791095      5.637503      9.345648
  H       0.420441      4.605196      6.751620
  H       1.035786      4.392311      8.413980
  H       0.397516      1.263214      5.059317
  H       0.292200      3.027466      5.081029
  H       0.089514      1.078622      7.442607
  H       1.380823      2.282647      7.192726
  H      -2.113722      1.254361     10.179880
  H      -1.353674      0.530913      8.758035
  H      -1.178812      3.431935      9.744059
  H       0.165126      2.251415      9.650041
  C      -3.303525      5.816361      7.643182
  C      -4.226550      4.715399      7.188942
  C      -5.262054      4.713436      6.172731
  C      -5.443940      3.478815      5.607114
  N      -4.429628      2.546893      5.901325
  C      -4.575501      1.275914      5.463941
  N      -5.545357      0.783509      4.731556
  C      -6.542178      1.665962      4.351536
  C      -7.585857      1.192605      3.533556
  C      -8.607129      2.039859      3.129902
  C      -8.621151      3.378224      3.553855
  C      -7.606082      3.859167      4.374180
  C      -6.547342      3.023721      4.773144
  C      -1.907837      1.770896      4.079399
  C      -1.853277      0.295924      3.793580
  C      -2.676902     -0.413948      2.996464
  C      -3.736442      0.129637      2.147163
  N      -3.580210      1.358772      1.648426
  C      -4.542606      1.816542      0.809535
  N      -5.612046      1.178036      0.373531
  C      -5.814179     -0.070466      0.895666
  C      -6.980582     -0.788080      0.531903
  C      -7.252011     -2.008681      1.115097
  C      -6.372399     -2.558347      2.076901
  C      -5.214790     -1.892508      2.425343
  C      -4.901212     -0.646417      1.831833
  C      -4.024995      0.882956      8.482991
  C      -5.402558      1.461017      8.497401
  C      -6.564292      0.913272      8.072778
  C      -6.748063     -0.362072      7.393176
  N      -5.788921     -1.292761      7.483935
  C      -5.941385     -2.422014      6.755535
  N      -6.942261     -2.753218      5.960901
  C      -7.968486     -1.849580      5.892700
  C      -9.087641     -2.152055      5.079917
  C     -10.147700     -1.271946      4.998951
  C     -10.122155     -0.056979      5.717356
  C      -9.033477      0.270098      6.501331
  C      -7.934757     -0.616056      6.616421
  H      -3.058046      6.525587      6.823999
  H      -3.654369      6.418130      8.510792
  H      -4.519737      4.105192      8.062979
  H      -5.873738      5.582216      5.930019
  H      -3.772005      0.592326      5.744357
  H      -7.570407      0.144236      3.235138
  H      -9.407462      1.660192      2.492118
  H      -9.428822      4.042824      3.242404
  H      -7.626606      4.897805      4.708820
  H      -1.238415      2.318287      3.381199
  H      -2.908962      2.153400      3.861534
  H      -1.105604     -0.264305      4.364272
  H      -2.565070     -1.500337      2.989213
  H      -4.392013      2.835509      0.438104
  H      -7.659204     -0.329017     -0.188413
  H      -8.163076     -2.548236      0.849655
  H      -6.621130     -3.503118      2.562287
  H      -4.563536     -2.306620      3.194713
  H      -3.899938      0.376450      9.463218
  H      -3.957768      0.056622      7.755537
  H      -5.465266      2.459110      8.942386
  H      -7.456546      1.529080      8.186215
  H      -5.125199     -3.147930      6.842830
  H      -9.080172     -3.096737      4.534236
  H     -11.009691     -1.511285      4.373483
  H     -10.958078      0.639021      5.634154
  H      -9.020791      1.228477      7.019108
  N      -2.371954      4.326629      5.243690
  N      -2.644206      4.682512      4.118156
  H      -1.975184      5.395338      3.741853
92
Coordinates from ORCA-job orca E -6254.833184617209
  N      -2.210201      4.928770      7.944602
  Mo     -2.571624      3.244284      6.847611
  N      -2.953309      1.862500      8.334140
  C      -1.802680      1.468719      9.138711
  C      -0.773689      2.581022      9.178606
  N      -0.511518      3.061134      7.795381
  C       0.120833      4.404960      7.790316
  C      -0.901609      5.437825      8.262001
  C       0.309070      2.077362      7.036865
  C      -0.087084      2.113465      5.580860
  N      -1.534027      2.017053      5.471510
  H      -0.703008      6.401739      7.752367
  H      -0.796356      5.633302      9.349629
  H       0.415274      4.608473      6.752655
  H       1.031775      4.395978      8.414540
  H       0.399294      1.269692      5.055766
  H       0.288500      3.033602      5.080412
  H       0.090135      1.080201      7.438481
  H       1.380895      2.285344      7.190347
  H      -2.106797      1.248367     10.180045
  H      -1.348748      0.527709      8.755228
  H      -1.176875      3.427333      9.746489
  H       0.169033      2.249593      9.647692
  C      -3.310634      5.811482      7.642648
  C      -4.229841      4.709292      7.184065
  C      -5.262572      4.704777      6.164467
  C      -5.442020      3.468301      5.601824
  N      -4.427697      2.538514      5.901617
  C      -4.570901      1.265453      5.468827
  N      -5.539523      0.769120      4.737763
  C      -6.537200      1.648747      4.353048
  C      -7.580439      1.170166      3.537825
  C      -8.601048      2.015070      3.127709
  C      -8.614874      3.356304      3.542307
  C      -7.600935      3.842152      4.361081
  C      -6.543079      3.008925      4.766977
  C      -1.909060      1.776228      4.077564
  C      -1.850216      0.302759      3.784741
  C      -2.672752     -0.406578      2.985994
  C      -3.736715      0.135836      2.141737
  N      -3.588009      1.368455      1.648747
  C      -4.553715      1.824760      0.812647
  N      -5.619448      1.181776      0.374211
  C      -5.814541     -0.069804      0.891258
  C      -6.977391     -0.792106      0.525203
  C      -7.242577     -2.016021      1.104426
  C      -6.359992     -2.564360      2.064326
  C      -5.205237     -1.894324      2.414041
  C      -4.897817     -0.644842      1.824462
  C      -4.023599      0.880688      8.489420
  C      -5.399920      1.461609      8.507706
  C      -6.564100      0.918241      8.084452
  C      -6.752475     -0.354705      7.401837
  N      -5.795464     -1.288114      7.487642
  C      -5.951529     -2.413565      6.754096
  N      -6.953419     -2.738195      5.958073
  C      -7.977737     -1.832147      5.895383
  C      -9.098372     -2.127976      5.082092
  C     -10.157354     -1.246112      5.008262
  C     -10.129334     -0.035572      5.734148
  C      -9.038892      0.285473      6.518077
  C      -7.941099     -0.602806      6.626068
  H      -3.063198      6.522386      6.825538
  H      -3.665736      6.411334      8.509786
  H      -4.526435      4.098520      8.056794
  H      -5.875378      5.571841      5.918572
  H      -3.766185      0.584484      5.752316
  H      -7.565931      0.119545      3.247355
  H      -9.400914      1.631240      2.491835
  H      -9.421666      4.019142      3.224893
  H      -7.621168      4.882924      4.689045
  H      -1.242795      2.329114      3.380781
  H      -2.912255      2.155485      3.863530
  H      -1.099675     -0.257540      4.351648
  H      -2.557501     -1.492556      2.974132
  H      -4.408942      2.846118      0.445354
  H      -7.658547     -0.334339     -0.193521
  H      -8.150728     -2.559425      0.836907
  H      -6.604633     -3.511442      2.547322
  H      -4.551799     -2.307823      3.181837
  H      -3.897490      0.374358      9.469677
  H      -3.959881      0.053833      7.762309
  H      -5.458356      2.458673      8.955773
  H      -7.454429      1.536041      8.201998
  H      -5.137514     -3.142267      6.838588
  H      -9.092899     -3.069189      4.530438
  H     -11.020560     -1.480542      4.382600
  H     -10.964867      0.661557      5.656861
  H      -9.024135      1.240575      7.041814
  N      -2.366920      4.327193      5.247682
  N      -2.627663      4.688583      4.121365
  H      -1.955358      5.404125      3.755742
92
Coordinates from ORCA-job orca E -6254.833216763102
  N      -2.219242      4.925046      7.953054
  Mo     -2.574253      3.240825      6.850552
  N      -2.950186      1.856495      8.336692
  C      -1.796756      1.461207      9.136453
  C      -0.770521      2.576654      9.177848
  N      -0.513758      3.061354      7.795230
  C       0.114399      4.406696      7.791604
  C      -0.910488      5.436057      8.266416
  C       0.308364      2.081489      7.032567
  C      -0.089454      2.119971      5.577107
  N      -1.535942      2.019752      5.469011
  H      -0.714353      6.400568      7.756611
  H      -0.801810      5.631771      9.353650
  H       0.408236      4.613073      6.754420
  H       1.025578      4.400126      8.415636
  H       0.399383      1.279170      5.049480
  H       0.282794      3.042372      5.078020
  H       0.091679      1.082790      7.431433
  H       1.379973      2.290818      7.185532
  H      -2.097744      1.238146     10.178132
  H      -1.342029      0.522481      8.749374
  H      -1.174718      3.419405      9.750154
  H       0.174451      2.246445      9.643316
  C      -3.320145      5.805137      7.645113
  C      -4.234827      4.701974      7.179488
  C      -5.261743      4.695152      6.153472
  C      -5.437858      3.457019      5.593570
  N      -4.424676      2.528923      5.901553
  C      -4.565580      1.253304      5.475393
  N      -5.532239      0.752651      4.745034
  C      -6.529644      1.629485      4.352952
  C      -7.571864      1.144752      3.540391
  C      -8.590774      1.987224      3.121019
  C      -8.603378      3.332173      3.523186
  C      -7.591048      3.823772      4.340547
  C      -6.535456      2.992752      4.756625
  C      -1.912524      1.784715      4.074476
  C      -1.849119      0.313342      3.773918
  C      -2.671573     -0.396615      2.975359
  C      -3.741458      0.143328      2.137551
  N      -3.603557      1.380263      1.651720
  C      -4.573363      1.833469      0.818450
  N      -5.634075      1.184202      0.377354
  C      -5.819746     -0.070740      0.889138
  C      -6.978601     -0.798974      0.521716
  C      -7.235623     -2.026591      1.096803
  C      -6.348340     -2.572881      2.053717
  C      -5.197047     -1.897226      2.403765
  C      -4.897774     -0.643798      1.818407
  C      -4.021920      0.877159      8.497985
  C      -5.396731      1.461398      8.520406
  C      -6.563264      0.922467      8.097938
  C      -6.756590     -0.347702      7.411967
  N      -5.802276     -1.284510      7.492870
  C      -5.962353     -2.405626      6.753669
  N      -6.964855     -2.722418      5.955270
  C      -7.986519     -1.813233      5.897804
  C      -9.107897     -2.100792      5.082332
  C     -10.165029     -1.216504      5.015061
  C     -10.134687     -0.011266      5.749913
  C      -9.043283      0.302126      6.535517
  C      -7.946994     -0.588861      6.636608
  H      -3.070010      6.518736      6.831103
  H      -3.681288      6.402722      8.511363
  H      -4.535861      4.090344      8.050566
  H      -5.876245      5.560117      5.904433
  H      -3.759707      0.575212      5.762466
  H      -7.558281      0.091209      3.260565
  H      -9.389750      1.598711      2.486882
  H      -9.408041      3.993488      3.197313
  H      -7.610709      4.867369      4.659470
  H      -1.250065      2.344433      3.379391
  H      -2.917700      2.161291      3.864701
  H      -1.094392     -0.246559      4.335767
  H      -2.552172     -1.482032      2.959728
  H      -4.437150      2.858167      0.457193
  H      -7.663544     -0.342892     -0.194454
  H      -8.140484     -2.574823      0.828041
  H      -6.587248     -3.522687      2.534236
  H      -4.540170     -2.309632      3.169215
  H      -3.894061      0.372920      9.479163
  H      -3.962088      0.048458      7.772709
  H      -5.451310      2.457291      8.971603
  H      -7.451184      1.542994      8.219353
  H      -5.150926     -3.137639      6.834931
  H      -9.104054     -3.037832      4.523606
  H     -11.028643     -1.444708      4.387661
  H     -10.969432      0.687407      5.678607
  H      -9.027529      1.253248      7.066415
  N      -2.358652      4.329112      5.255988
  N      -2.596016      4.704511      4.129523
  H      -1.910258      5.416581      3.782110
92
Coordinates from ORCA-job orca E -6254.833256076120
  N      -2.227822      4.921316      7.966170
  Mo     -2.576770      3.237645      6.855515
  N      -2.947450      1.852212      8.340713
  C      -1.792267      1.455752      9.137504
  C      -0.767262      2.572962      9.178337
  N      -0.516881      3.060671      7.795625
  C       0.108894      4.406573      7.791530
  C      -0.917000      5.435049      8.267588
  C       0.304501      2.083030      7.028158
  C      -0.095350      2.124190      5.573210
  N      -1.541546      2.022149      5.466449
  H      -0.725130      6.397276      7.751458
  H      -0.801289      5.637435      9.352783
  H       0.402818      4.614128      6.754718
  H       1.020257      4.401680      8.415432
  H       0.394415      1.285598      5.042955
  H       0.275111      3.048077      5.075101
  H       0.089201      1.083167      7.424805
  H       1.376226      2.292281      7.180369
  H      -2.091344      1.232597     10.179786
  H      -1.337721      0.517372      8.750159
  H      -1.171044      3.413449      9.754185
  H       0.180197      2.243878      9.639516
  C      -3.326869      5.799995      7.647306
  C      -4.238022      4.696256      7.174739
  C      -5.258312      4.687907      6.141361
  C      -5.432262      3.448269      5.584907
  N      -4.421648      2.520678      5.902808
  C      -4.561415      1.242552      5.484211
  N      -5.526354      0.738072      4.754143
  C      -6.521532      1.613415      4.352520
  C      -7.562132      1.123428      3.541269
  C      -8.577805      1.964358      3.110697
  C      -8.587899      3.313075      3.499655
  C      -7.577439      3.809700      4.316450
  C      -6.525977      2.979889      4.744885
  C      -1.921254      1.794454      4.071552
  C      -1.854545      0.325553      3.762284
  C      -2.678226     -0.384525      2.964731
  C      -3.753722      0.153543      2.133599
  N      -3.626362      1.394687      1.655428
  C      -4.598874      1.844643      0.823436
  N      -5.653142      1.188711      0.376813
  C      -5.830428     -0.069295      0.883620
  C      -6.984567     -0.803502      0.512872
  C      -7.234579     -2.034542      1.083615
  C      -6.344238     -2.578724      2.039072
  C      -5.197085     -1.897294      2.391436
  C      -4.904994     -0.639957      1.810809
  C      -4.021455      0.876094      8.509003
  C      -5.394862      1.463344      8.530920
  C      -6.562479      0.926280      8.108693
  C      -6.758917     -0.343833      7.423946
  N      -5.807251     -1.283389      7.505947
  C      -5.969976     -2.403964      6.766651
  N      -6.971824     -2.717189      5.966001
  C      -7.990780     -1.805283      5.907542
  C      -9.111057     -2.088451      5.088791
  C     -10.165977     -1.201774      5.020966
  C     -10.134889      0.001534      5.759149
  C      -9.044324      0.310924      6.547554
  C      -7.949763     -0.582096      6.648262
  H      -3.071471      6.513660      6.834864
  H      -3.695249      6.398513      8.509907
  H      -4.546129      4.086368      8.044546
  H      -5.875343      5.550778      5.891132
  H      -3.756574      0.565888      5.777784
  H      -7.549424      0.067135      3.272230
  H      -9.375363      1.571957      2.477171
  H      -9.389030      3.973757      3.163929
  H      -7.595752      4.856363      4.625278
  H      -1.262543      2.361608      3.378565
  H      -2.927961      2.169934      3.867089
  H      -1.095006     -0.234709      4.317354
  H      -2.554329     -1.469315      2.944774
  H      -4.469930      2.872062      0.467266
  H      -7.672109     -0.348886     -0.201730
  H      -8.136055     -2.587313      0.812804
  H      -6.577759     -3.531479      2.516385
  H      -4.537756     -2.308654      3.155350
  H      -3.893726      0.377372      9.493109
  H      -3.963659      0.043563      7.788168
  H      -5.447900      2.459417      8.981796
  H      -7.448545      1.549445      8.230227
  H      -5.161233     -3.138756      6.849205
  H      -9.107556     -3.024159      4.527814
  H     -11.028463     -1.426588      4.390799
  H     -10.968533      0.701581      5.688535
  H      -9.029406      1.260569      7.081131
  N      -2.343749      4.332864      5.269983
  N      -2.542987      4.734379      4.145807
  H      -1.833762      5.437890      3.829012
92
Coordinates from ORCA-job orca E -6254.833288220227
  N      -2.237990      4.915834      7.978928
  Mo     -2.579952      3.232996      6.859143
  N      -2.943997      1.845229      8.341555
  C      -1.787239      1.447543      9.135348
  C      -0.763845      2.566198      9.176814
  N      -0.519899      3.059193      7.795063
  C       0.102264      4.406458      7.793319
  C      -0.925726      5.432490      8.271486
  C       0.301790      2.086002      7.021455
  C      -0.100296      2.131696      5.567127
  N      -1.546286      2.026318      5.461475
  H      -0.739134      6.393813      7.751587
  H      -0.804998      5.639091      9.355254
  H       0.396319      4.617301      6.757259
  H       1.013671      4.402373      8.417253
  H       0.390969      1.296576      5.032868
  H       0.267650      3.058180      5.071640
  H       0.089699      1.084016      7.414641
  H       1.373229      2.297073      7.173256
  H      -2.084704      1.221801     10.177562
  H      -1.332274      0.510114      8.746176
  H      -1.167556      3.403985      9.756770
  H       0.186186      2.238212      9.633387
  C      -3.335411      5.792973      7.649974
  C      -4.242611      4.688089      7.170939
  C      -5.256748      4.678371      6.130911
  C      -5.427736      3.437677      5.576720
  N      -4.418492      2.510982      5.902930
  C      -4.556862      1.230932      5.490128
  N      -5.519904      0.722882      4.759844
  C      -6.513358      1.596689      4.350294
  C      -7.551734      1.102219      3.538919
  C      -8.565446      1.941121      3.099576
  C      -8.575109      3.292379      3.479313
  C      -7.566765      3.793478      4.296204
  C      -6.517964      2.965475      4.734117
  C      -1.928409      1.806563      4.066107
  C      -1.855649      0.340307      3.748165
  C      -2.680212     -0.370880      2.952313
  C      -3.761739      0.164187      2.127318
  N      -3.644932      1.408420      1.654747
  C      -4.621022      1.854092      0.824690
  N      -5.669845      1.191587      0.374868
  C      -5.838089     -0.069024      0.878279
  C      -6.988009     -0.809487      0.506912
  C      -7.230260     -2.043107      1.075273
  C      -6.335544     -2.584148      2.028504
  C      -5.192076     -1.896490      2.380989
  C      -4.908288     -0.635957      1.803180
  C      -4.021173      0.873176      8.517543
  C      -5.392444      1.465036      8.542528
  C      -6.561975      0.931564      8.120800
  C      -6.763352     -0.338493      7.437179
  N      -5.816713     -1.282793      7.522696
  C      -5.983868     -2.403958      6.785408
  N      -6.986020     -2.713531      5.983648
  C      -7.999921     -1.796424      5.921478
  C      -9.120095     -2.075252      5.100970
  C     -10.169896     -1.182922      5.028743
  C     -10.133908      0.021609      5.764788
  C      -9.043543      0.326544      6.555275
  C      -7.954010     -0.571976      6.659926
  H      -3.075551      6.506516      6.838770
  H      -3.711552      6.392369      8.508678
  H      -4.557529      4.080140      8.039392
  H      -5.877668      5.538779      5.881540
  H      -3.751640      0.556204      5.787427
  H      -7.537596      0.044246      3.276792
  H      -9.361192      1.545401      2.465851
  H      -9.374241      3.951879      3.136556
  H      -7.585336      4.842281      4.597704
  H      -1.273821      2.382377      3.375946
  H      -2.936983      2.179663      3.866500
  H      -1.090040     -0.219081      4.295772
  H      -2.550002     -1.454821      2.927819
  H      -4.500832      2.884252      0.473436
  H      -7.679264     -0.356882     -0.205396
  H      -8.129104     -2.600408      0.804986
  H      -6.562477     -3.539701      2.503381
  H      -4.529048     -2.305658      3.142961
  H      -3.891343      0.378435      9.503389
  H      -3.968563      0.038058      7.799512
  H      -5.442464      2.460727      8.994443
  H      -7.445806      1.557772      8.243242
  H      -5.179171     -3.142849      6.870249
  H      -9.120092     -3.012149      4.541933
  H     -11.031946     -1.404070      4.396697
  H     -10.963711      0.725904      5.691195
  H      -9.026139      1.276827      7.087658
  N      -2.330889      4.336893      5.283280
  N      -2.492687      4.763859      4.162972
  H      -1.759860      5.455905      3.875749
92
Coordinates from ORCA-job orca E -6254.833315497370
  N      -2.244039      4.913375      7.984918
  Mo     -2.582724      3.229770      6.862226
  N      -2.940091      1.840372      8.341314
  C      -1.783362      1.444183      9.135514
  C      -0.761369      2.563562      9.176191
  N      -0.521590      3.058817      7.794824
  C       0.098280      4.407176      7.793966
  C      -0.930823      5.431886      8.273052
  C       0.299724      2.088173      7.017491
  C      -0.103988      2.136915      5.563646
  N      -1.549985      2.030002      5.458606
  H      -0.748352      6.392814      7.751128
  H      -0.808134      5.640899      9.356069
  H       0.391768      4.619844      6.758109
  H       1.010127      4.403181      8.417243
  H       0.387442      1.303520      5.026939
  H       0.263120      3.064712      5.069964
  H       0.090114      1.084984      7.409105
  H       1.370977      2.300894      7.168597
  H      -2.080955      1.217546     10.177473
  H      -1.327331      0.506712      8.747098
  H      -1.164850      3.400668      9.757498
  H       0.190281      2.236883      9.630237
  C      -3.340912      5.789409      7.651301
  C      -4.246548      4.682446      7.172610
  C      -5.259061      4.671324      6.130372
  C      -5.427958      3.430531      5.576485
  N      -4.417518      2.504993      5.904391
  C      -4.553660      1.224937      5.491323
  N      -5.515180      0.715190      4.759910
  C      -6.508710      1.587977      4.348210
  C      -7.544327      1.092188      3.533934
  C      -8.558854      1.929332      3.093105
  C      -8.572086      3.280087      3.474345
  C      -7.566046      3.782701      4.293354
  C      -6.516471      2.956555      4.732540
  C      -1.933356      1.812247      4.063379
  C      -1.857076      0.346832      3.743063
  C      -2.681421     -0.365360      2.947876
  C      -3.764469      0.167988      2.123618
  N      -3.651095      1.412846      1.652429
  C      -4.627417      1.856119      0.821547
  N      -5.673099      1.190603      0.368702
  C      -5.838514     -0.070796      0.871603
  C      -6.985918     -0.814224      0.498691
  C      -7.225940     -2.048250      1.066955
  C      -6.330961     -2.587234      2.021080
  C      -5.189522     -1.896701      2.374871
  C      -4.908600     -0.635219      1.797734
  C      -4.018706      0.869643      8.520180
  C      -5.388635      1.464272      8.551542
  C      -6.559463      0.933892      8.129623
  C      -6.764182     -0.334857      7.443905
  N      -5.821807     -1.283017      7.531573
  C      -5.993175     -2.404712      6.796108
  N      -6.997043     -2.711905      5.995485
  C      -8.006625     -1.790272      5.930833
  C      -9.128044     -2.066074      5.111036
  C     -10.172672     -1.167929      5.034641
  C     -10.129950      0.039394      5.765696
  C      -9.038532      0.341073      6.556022
  C      -7.954599     -0.563552      6.665197
  H      -3.080169      6.500957      6.838615
  H      -3.720440      6.391087      8.506918
  H      -4.565414      4.079028      8.042247
  H      -5.883999      5.529803      5.884076
  H      -3.747835      0.551193      5.789538
  H      -7.526179      0.034660      3.270363
  H      -9.352505      1.532708      2.457329
  H      -9.372142      3.938314      3.131273
  H      -7.587582      4.831354      4.595214
  H      -1.280713      2.391583      3.374057
  H      -2.942687      2.184110      3.865326
  H      -1.088895     -0.211664      4.287885
  H      -2.547461     -1.448844      2.921615
  H      -4.510238      2.886881      0.471020
  H      -7.677519     -0.362870     -0.214102
  H      -8.123522     -2.607524      0.796507
  H      -6.555406     -3.543857      2.494964
  H      -4.525662     -2.304294      3.136981
  H      -3.884829      0.372711      9.504216
  H      -3.971416      0.036783      7.799479
  H      -5.436729      2.458150      9.007456
  H      -7.442597      1.560449      8.255308
  H      -5.191400     -3.146642      6.881159
  H      -9.133075     -3.005295      4.555905
  H     -11.035650     -1.386503      4.402972
  H     -10.955163      0.748661      5.688133
  H      -9.016000      1.293565      7.084250
  N      -2.327472      4.338317      5.289183
  N      -2.472300      4.774691      4.170373
  H      -1.728886      5.460400      3.895259
92
Coordinates from ORCA-job orca E -6254.833348792807
  N      -2.253275      4.908768      7.991622
  Mo     -2.587301      3.224004      6.865419
  N      -2.935682      1.833336      8.342328
  C      -1.777657      1.439869      9.135766
  C      -0.758401      2.560974      9.174621
  N      -0.523657      3.058950      7.793423
  C       0.091645      4.409735      7.793908
  C      -0.939641      5.431002      8.275796
  C       0.298348      2.092797      7.011376
  C      -0.109019      2.143923      5.558380
  N      -1.554897      2.031254      5.455670
  H      -0.763472      6.392940      7.754026
  H      -0.815495      5.639738      9.358614
  H       0.382483      4.625004      6.757806
  H       1.004956      4.406384      8.414969
  H       0.384039      1.313813      5.018178
  H       0.253691      3.074517      5.066818
  H       0.094010      1.088075      7.401933
  H       1.369153      2.309845      7.159950
  H      -2.073735      1.210450     10.177453
  H      -1.319727      0.503330      8.746312
  H      -1.162377      3.397330      9.756910
  H       0.195379      2.236788      9.625937
  C      -3.350068      5.783166      7.651743
  C      -4.252681      4.672885      7.174120
  C      -5.262845      4.659350      6.128452
  C      -5.428710      3.418296      5.575107
  N      -4.416786      2.494528      5.906348
  C      -4.550212      1.214103      5.493722
  N      -5.509637      0.701712      4.761251
  C      -6.503493      1.572733      4.346428
  C      -7.535975      1.074644      3.529391
  C      -8.551282      1.909253      3.085834
  C      -8.569053      3.259749      3.467681
  C      -7.566022      3.764914      4.288999
  C      -6.515285      2.941464      4.730108
  C      -1.939779      1.817204      4.060263
  C      -1.855643      0.353361      3.734537
  C      -2.678077     -0.359236      2.937984
  C      -3.764017      0.172877      2.116242
  N      -3.654499      1.418526      1.647037
  C      -4.632869      1.860149      0.817892
  N      -5.676603      1.192242      0.363890
  C      -5.837785     -0.070820      0.864908
  C      -6.982806     -0.817494      0.491670
  C      -7.218654     -2.052715      1.059011
  C      -6.321608     -2.590072      2.012033
  C      -5.181950     -1.896459      2.365978
  C      -4.905903     -0.633388      1.790014
  C      -4.015655      0.864039      8.524913
  C      -5.383697      1.462625      8.565478
  C      -6.556677      0.937519      8.143587
  C      -6.766515     -0.328628      7.453412
  N      -5.829972     -1.282099      7.542202
  C      -6.006727     -2.402829      6.806538
  N      -7.013183     -2.705526      6.007340
  C      -8.017131     -1.777783      5.941318
  C      -9.141130     -2.048868      5.123658
  C     -10.178890     -1.142916      5.043807
  C     -10.125850      0.067871      5.768314
  C      -9.032218      0.364497      6.557453
  C      -7.956307     -0.549093      6.671810
  H      -3.087973      6.491650      6.836886
  H      -3.734368      6.387621      8.503201
  H      -4.577519      4.076033      8.045492
  H      -5.892132      5.515520      5.884813
  H      -3.743120      0.542205      5.792751
  H      -7.513987      0.017296      3.265379
  H      -9.342532      1.510837      2.448201
  H      -9.370461      3.915898      3.123775
  H      -7.591057      4.813577      4.590537
  H      -1.291252      2.402710      3.372150
  H      -2.951080      2.185093      3.865426
  H      -1.083828     -0.203497      4.275704
  H      -2.538500     -1.441950      2.906889
  H      -4.520279      2.892155      0.469490
  H      -7.676153     -0.367231     -0.220143
  H      -8.114913     -2.614397      0.789126
  H      -6.542227     -3.548369      2.484340
  H      -4.515638     -2.302298      3.126912
  H      -3.875715      0.363228      9.505866
  H      -3.976418      0.034521      7.800086
  H      -5.428103      2.453904      9.027344
  H      -7.439032      1.564128      8.274499
  H      -5.208829     -3.148966      6.890644
  H      -9.153947     -2.990706      4.573083
  H     -11.044089     -1.357647      4.413871
  H     -10.944467      0.784250      5.686168
  H      -9.000562      1.319827      7.080025
  N      -2.322666      4.337806      5.296593
  N      -2.444162      4.787597      4.180568
  H      -1.685964      5.463874      3.922637
92
Coordinates from ORCA-job orca E -6254.833385598921
  N      -2.262112      4.906012      7.993173
  Mo     -2.592716      3.218666      6.867904
  N      -2.930551      1.826656      8.342840
  C      -1.771554      1.437637      9.136695
  C      -0.756283      2.561565      9.173680
  N      -0.525628      3.060868      7.792284
  C       0.084707      4.414355      7.793259
  C      -0.949025      5.431978      8.277156
  C       0.297532      2.098631      7.007129
  C      -0.113655      2.150295      5.554881
  N      -1.559350      2.031160      5.454147
  H      -0.777711      6.395585      7.757413
  H      -0.825986      5.638412      9.360467
  H       0.372763      4.631214      6.756664
  H       0.999439      4.412500      8.412141
  H       0.381619      1.323132      5.012270
  H       0.244078      3.083466      5.064703
  H       0.098688      1.092927      7.398006
  H       1.367916      2.320417      7.152127
  H      -2.066258      1.205814     10.178075
  H      -1.310634      0.502665      8.746353
  H      -1.161508      3.397384      9.755980
  H       0.199248      2.240456      9.623520
  C      -3.360698      5.777887      7.651165
  C      -4.260592      4.662970      7.178478
  C      -5.270384      4.646656      6.130906
  C      -5.432835      3.406018      5.576749
  N      -4.418141      2.484503      5.908319
  C      -4.547365      1.204741      5.492516
  N      -5.504073      0.690617      4.757595
  C      -6.500149      1.559383      4.343195
  C      -7.529394      1.060149      3.522670
  C      -8.547358      1.891980      3.080398
  C      -8.571767      3.240839      3.467479
  C      -7.571812      3.747402      4.291806
  C      -6.517905      2.926977      4.730778
  C      -1.944526      1.817470      4.058622
  C      -1.853884      0.354200      3.730583
  C      -2.672551     -0.358657      2.930636
  C      -3.758280      0.173000      2.107708
  N      -3.648102      1.418498      1.638668
  C      -4.626242      1.860107      0.809330
  N      -5.669538      1.192181      0.354276
  C      -5.830498     -0.071529      0.854425
  C      -6.974247     -0.819144      0.479496
  C      -7.209489     -2.054659      1.046419
  C      -6.313340     -2.591522      2.000462
  C      -5.174503     -1.897261      2.356002
  C      -4.899386     -0.633779      1.780467
  C      -4.010375      0.856951      8.526752
  C      -5.376850      1.458175      8.582029
  C      -6.552398      0.938795      8.161374
  C      -6.767173     -0.322668      7.463060
  N      -5.835652     -1.280966      7.549042
  C      -6.018722     -2.399182      6.811053
  N      -7.029398     -2.696524      6.015099
  C      -8.028238     -1.763009      5.951373
  C      -9.156423     -2.028325      5.137818
  C     -10.187310     -1.114445      5.057712
  C     -10.122197      0.099138      5.776467
  C      -9.024901      0.389646      6.562673
  C      -7.957213     -0.533447      6.679583
  H      -3.100347      6.483352      6.833255
  H      -3.746904      6.384676      8.499968
  H      -4.590649      4.074646      8.053374
  H      -5.904354      5.500481      5.890780
  H      -3.738331      0.534734      5.790579
  H      -7.502860      0.003848      3.254854
  H      -9.336109      1.492618      2.440258
  H      -9.375937      3.894662      3.125583
  H      -7.601725      4.794960      4.596709
  H      -1.299234      2.406532      3.370590
  H      -2.957606      2.181356      3.865538
  H      -1.081358     -0.201063      4.272189
  H      -2.529582     -1.440893      2.896435
  H      -4.514274      2.892210      0.460922
  H      -7.666919     -0.369394     -0.233306
  H      -8.104822     -2.617283      0.775387
  H      -6.533419     -3.550323      2.472022
  H      -4.507955     -2.302219      3.117157
  H      -3.861714      0.346776      9.501182
  H      -3.980448      0.034977      7.793122
  H      -5.416827      2.445328      9.053049
  H      -7.434726      1.563496      8.301548
  H      -5.223482     -3.148653      6.890381
  H      -9.178345     -2.971832      4.590403
  H     -11.056179     -1.324636      4.431309
  H     -10.934025      0.822915      5.691709
  H      -8.981734      1.347526      7.079709
  N      -2.321865      4.334443      5.299687
  N      -2.427170      4.790687      4.184867
  H      -1.658004      5.458385      3.936690
92
Coordinates from ORCA-job orca E -6254.833175403511
  N      -2.274883      4.903366      7.992976
  Mo     -2.600499      3.210905      6.871140
  N      -2.920289      1.818258      8.344554
  C      -1.759806      1.437367      9.139925
  C      -0.751129      2.566584      9.172148
  N      -0.528571      3.065376      7.789319
  C       0.074668      4.422421      7.787327
  C      -0.962449      5.436087      8.271804
  C       0.295229      2.107115      7.000400
  C      -0.121939      2.157250      5.549407
  N      -1.567199      2.029094      5.451592
  H      -0.798207      6.399854      7.750562
  H      -0.838830      5.644032      9.354651
  H       0.359283      4.638981      6.749713
  H       0.991164      4.425074      8.403550
  H       0.376651      1.333735      5.004420
  H       0.228724      3.093255      5.059431
  H       0.103619      1.100654      7.392933
  H       1.365251      2.334621      7.139474
  H      -2.052690      1.205242     10.181548
  H      -1.294153      0.504162      8.750829
  H      -1.158551      3.401658      9.754048
  H       0.207697      2.251442      9.619249
  C      -3.375179      5.771082      7.644702
  C      -4.271732      4.648996      7.181403
  C      -5.281048      4.627351      6.130548
  C      -5.448168      3.384018      5.586053
  N      -4.438525      2.459808      5.928057
  C      -4.576025      1.176702      5.525951
  N      -5.536253      0.659898      4.797255
  C      -6.527084      1.530098      4.373088
  C      -7.559487      1.028272      3.558144
  C      -8.573127      1.860908      3.107697
  C      -8.590407      3.213528      3.481362
  C      -7.587055      3.723088      4.299931
  C      -6.536887      2.901816      4.745850
  C      -1.952545      1.815430      4.056152
  C      -1.852268      0.353188      3.725346
  C      -2.662227     -0.360744      2.917852
  C      -3.743186      0.169561      2.087558
  N      -3.630653      1.415292      1.619961
  C      -4.602708      1.855658      0.782919
  N      -5.641044      1.186221      0.318656
  C      -5.804124     -0.078110      0.816889
  C      -6.942994     -0.827938      0.431778
  C      -7.180732     -2.063811      0.996848
  C      -6.292386     -2.598872      1.959108
  C      -5.157727     -1.902797      2.324515
  C      -4.880211     -0.638912      1.750954
  C      -3.999384      0.847759      8.532487
  C      -5.363309      1.452251      8.612401
  C      -6.542758      0.942407      8.192464
  C      -6.764119     -0.309676      7.478339
  N      -5.839442     -1.274907      7.556979
  C      -6.030937     -2.386516      6.811118
  N      -7.046689     -2.673052      6.017641
  C      -8.037904     -1.731089      5.959720
  C      -9.170403     -1.984078      5.148386
  C     -10.191193     -1.058706      5.070336
  C     -10.110771      0.154800      5.787707
  C      -9.009970      0.432584      6.573467
  C      -7.953815     -0.503867      6.690666
  H      -3.116871      6.470692      6.821244
  H      -3.763338      6.383251      8.488583
  H      -4.612071      4.076834      8.063394
  H      -5.920214      5.478294      5.893352
  H      -3.770301      0.505310      5.829630
  H      -7.539171     -0.030947      3.301579
  H      -9.364389      1.459423      2.471985
  H      -9.391608      3.868093      3.133936
  H      -7.611429      4.773851      4.594105
  H      -1.311922      2.410167      3.368626
  H      -2.968281      2.173406      3.865319
  H      -1.080471     -0.199672      4.270328
  H      -2.514447     -1.442277      2.880783
  H      -4.489973      2.888095      0.435802
  H      -7.630025     -0.379642     -0.287363
  H      -8.072414     -2.628423      0.717991
  H      -6.514862     -3.558059      2.428793
  H      -4.496390     -2.305647      3.091286
  H      -3.836807      0.323733      9.496767
  H      -3.983618      0.037283      7.786065
  H      -5.396165      2.432058      9.099006
  H      -7.424644      1.564175      8.348185
  H      -5.239706     -3.141015      6.881915
  H      -9.203739     -2.926722      4.600075
  H     -11.063623     -1.259071      4.445671
  H     -10.913321      0.888754      5.702089
  H      -8.952613      1.390727      7.088625
  N      -2.312075      4.328950      5.305778
  N      -2.382851      4.802475      4.196000
  H      -1.589072      5.449009      3.969161
92
Coordinates from ORCA-job orca E -6254.833476861259
  N      -2.297416      4.895779      7.988467
  Mo     -2.616160      3.199577      6.873318
  N      -2.912213      1.804072      8.348132
  C      -1.748005      1.436697      9.144407
  C      -0.752125      2.576876      9.172343
  N      -0.537048      3.074062      7.787379
  C       0.053623      4.437364      7.781781
  C      -0.990616      5.441206      8.269484
  C       0.292079      2.122153      6.997435
  C      -0.132641      2.164137      5.547911
  N      -1.576621      2.018668      5.454561
  H      -0.834346      6.408783      7.753401
  H      -0.870614      5.642900      9.353897
  H       0.331449      4.653732      6.742292
  H       0.972767      4.449181      8.393870
  H       0.373855      1.346001      5.002161
  H       0.203841      3.104375      5.056072
  H       0.111818      1.115449      7.394302
  H       1.360994      2.359860      7.127716
  H      -2.036741      1.202748     10.186489
  H      -1.273176      0.508965      8.754017
  H      -1.166799      3.409359      9.752584
  H       0.210220      2.271770      9.619122
  C      -3.405392      5.756747      7.646018
  C      -4.294612      4.626563      7.190067
  C      -5.302559      4.603031      6.134116
  C      -5.452452      3.366060      5.572313
  N      -4.432851      2.449699      5.906021
  C      -4.552678      1.171546      5.483018
  N      -5.502211      0.653802      4.741205
  C      -6.502231      1.517246      4.324961
  C      -7.523266      1.016082      3.495806
  C      -8.543867      1.843404      3.051570
  C      -8.580594      3.189599      3.446151
  C      -7.588916      3.698136      4.279444
  C      -6.531067      2.882983      4.718512
  C      -1.960207      1.801630      4.059285
  C      -1.851145      0.339736      3.727231
  C      -2.649869     -0.371828      2.907526
  C      -3.721465      0.163354      2.068244
  N      -3.594576      1.406779      1.597846
  C      -4.558668      1.853321      0.754838
  N      -5.601617      1.192093      0.288957
  C      -5.777043     -0.070274      0.787628
  C      -6.918853     -0.812929      0.397046
  C      -7.167250     -2.046864      0.962128
  C      -6.288835     -2.586024      1.931117
  C      -5.151567     -1.897473      2.302338
  C      -4.862111     -0.636924      1.727292
  C      -3.984967      0.827136      8.537296
  C      -5.346802      1.430487      8.657568
  C      -6.534076      0.930096      8.250823
  C      -6.767055     -0.309371      7.517988
  N      -5.843542     -1.277378      7.569764
  C      -6.048285     -2.377313      6.809990
  N      -7.078387     -2.652439      6.031281
  C      -8.067189     -1.706566      5.999571
  C      -9.214422     -1.947561      5.205696
  C     -10.231347     -1.016253      5.152410
  C     -10.131725      0.192370      5.875621
  C      -9.017422      0.457783      6.646156
  C      -7.966183     -0.487221      6.741367
  H      -3.155128      6.456718      6.820616
  H      -3.791943      6.366378      8.492195
  H      -4.645450      4.066666      8.077850
  H      -5.951463      5.449114      5.905867
  H      -3.739336      0.506479      5.778703
  H      -7.491523     -0.039088      3.223932
  H      -9.326086      1.442312      2.404480
  H      -9.387584      3.839497      3.103412
  H      -7.627458      4.743669      4.590143
  H      -1.324434      2.399499      3.370521
  H      -2.979248      2.151735      3.870387
  H      -1.085336     -0.212104      4.281593
  H      -2.504063     -1.453535      2.867882
  H      -4.435586      2.884140      0.406742
  H      -7.598380     -0.362203     -0.327619
  H      -8.059835     -2.606922      0.677063
  H      -6.521776     -3.542130      2.402121
  H      -4.497829     -2.301630      3.074906
  H      -3.801243      0.279968      9.484219
  H      -3.986220      0.034794      7.771394
  H      -5.367195      2.400960      9.163503
  H      -7.415097      1.545479      8.434951
  H      -5.256821     -3.133505      6.857977
  H      -9.262455     -2.884783      4.649318
  H     -11.115571     -1.207249      4.541540
  H     -10.930402      0.932229      5.806650
  H      -8.941433      1.412288      7.165590
  N      -2.310208      4.315747      5.309713
  N      -2.358635      4.801906      4.204649
  H      -1.548880      5.433871      3.992349
92
Coordinates from ORCA-job orca E -6254.831948307702
  N      -2.298211      4.899975      7.989190
  Mo     -2.621067      3.202531      6.880397
  N      -2.913959      1.808261      8.359605
  C      -1.747592      1.443194      9.154233
  C      -0.750837      2.584710      9.175565
  N      -0.540281      3.077247      7.787660
  C       0.051480      4.439660      7.774154
  C      -0.990990      5.446305      8.261808
  C       0.284453      2.120622      6.997577
  C      -0.144930      2.156933      5.548877
  N      -1.589321      2.014889      5.460507
  H      -0.833666      6.411095      7.740357
  H      -0.865132      5.653226      9.344611
  H       0.326992      4.651270      6.733194
  H       0.971895      4.455150      8.384330
  H       0.359019      1.336025      5.004807
  H       0.191432      3.094518      5.051431
  H       0.101918      1.115676      7.397706
  H       1.354698      2.354283      7.123473
  H      -2.033808      1.215961     10.198529
  H      -1.274255      0.514381      8.766446
  H      -1.163746      3.417665      9.755978
  H       0.212872      2.280355      9.619986
  C      -3.410386      5.758333      7.652312
  C      -4.299403      4.626106      7.201228
  C      -5.306815      4.591317      6.146407
  C      -5.426630      3.351490      5.584530
  N      -4.385065      2.462527      5.923450
  C      -4.470648      1.180105      5.504789
  N      -5.405004      0.636402      4.762461
  C      -6.426168      1.472470      4.340734
  C      -7.433898      0.941297      3.514247
  C      -8.474303      1.741099      3.064673
  C      -8.542294      3.089291      3.448282
  C      -7.563920      3.626770      4.279005
  C      -6.488945      2.839308      4.726917
  C      -1.982379      1.801813      4.067068
  C      -1.891274      0.340043      3.730023
  C      -2.716403     -0.365429      2.931034
  C      -3.814511      0.177668      2.132559
  N      -3.701825      1.424943      1.667348
  C      -4.697257      1.882413      0.867295
  N      -5.762279      1.229639      0.441414
  C      -5.923898     -0.034742      0.938130
  C      -7.085642     -0.768103      0.590328
  C      -7.316313     -2.006069      1.154221
  C      -6.400086     -2.558168      2.080115
  C      -5.244828     -1.878351      2.408735
  C      -4.972462     -0.614254      1.832951
  C      -3.982280      0.826577      8.543418
  C      -5.347693      1.426466      8.633671
  C      -6.524345      0.928624      8.193675
  C      -6.737676     -0.309583      7.453894
  N      -5.830519     -1.289781      7.552816
  C      -6.013058     -2.389294      6.786687
  N      -7.003714     -2.650285      5.954122
  C      -7.975152     -1.690104      5.868827
  C      -9.078416     -1.912396      5.009543
  C     -10.075948     -0.965672      4.899314
  C     -10.000633      0.240101      5.630572
  C      -8.928952      0.487029      6.465066
  C      -7.898049     -0.472880      6.617045
  H      -3.165792      6.459947      6.826610
  H      -3.791173      6.366495      8.502198
  H      -4.645392      4.066109      8.091137
  H      -5.968431      5.426542      5.914765
  H      -3.642296      0.536439      5.806925
  H      -7.377252     -0.114847      3.249794
  H      -9.245789      1.317056      2.419299
  H      -9.362834      3.717934      3.098187
  H      -7.626660      4.673344      4.582248
  H      -1.348401      2.396554      3.374019
  H      -3.000823      2.159574      3.888139
  H      -1.117770     -0.217965      4.267463
  H      -2.581306     -1.448276      2.887006
  H      -4.580378      2.914014      0.519166
  H      -7.792859     -0.308295     -0.101335
  H      -8.222480     -2.559537      0.900992
  H      -6.618561     -3.517038      2.552477
  H      -4.561518     -2.293539      3.149012
  H      -3.812871      0.287429      9.497882
  H      -3.966229      0.028161      7.784257
  H      -5.378298      2.400915      9.131591
  H      -7.406199      1.551733      8.345000
  H      -5.236526     -3.156932      6.878971
  H      -9.107452     -2.847122      4.447712
  H     -10.925510     -1.142087      4.237036
  H     -10.784232      0.990810      5.519070
  H      -8.870325      1.438705      6.991869
  N      -2.313801      4.315248      5.317473
  N      -2.359031      4.806531      4.214662
  H      -1.535502      5.418721      3.997045
92
Coordinates from ORCA-job orca E -6254.833549255585
  N      -2.304966      4.888434      8.000971
  Mo     -2.616264      3.199043      6.875090
  N      -2.905631      1.792216      8.341282
  C      -1.738549      1.421687      9.131952
  C      -0.745580      2.565902      9.166426
  N      -0.536615      3.075300      7.784986
  C       0.048643      4.440437      7.786540
  C      -0.999997      5.437817      8.280230
  C       0.294844      2.131877      6.986659
  C      -0.131441      2.181174      5.538024
  N      -1.574715      2.031101      5.445727
  H      -0.847554      6.407432      7.766441
  H      -0.877120      5.637766      9.364653
  H       0.326126      4.664228      6.748629
  H       0.967376      4.453684      8.399276
  H       0.377773      1.368233      4.986982
  H       0.201327      3.125034      5.050136
  H       0.117892      1.121518      7.375782
  H       1.363209      2.371045      7.118396
  H      -2.025314      1.182872     10.173593
  H      -1.262580      0.497175      8.736171
  H      -1.162196      3.391065      9.755560
  H       0.219324      2.261036      9.607745
  C      -3.419381      5.744216      7.667320
  C      -4.302894      4.612363      7.202833
  C      -5.311051      4.588670      6.147714
  C      -5.451001      3.353670      5.579117
  N      -4.422573      2.444082      5.904490
  C      -4.533238      1.166485      5.476558
  N      -5.482537      0.643692      4.738116
  C      -6.491389      1.500566      4.329354
  C      -7.512210      0.993802      3.503617
  C      -8.540040      1.815351      3.064524
  C      -8.582293      3.161347      3.458993
  C      -7.590297      3.675130      4.288690
  C      -6.527251      2.865525      4.725026
  C      -1.960906      1.820089      4.050314
  C      -1.837834      0.361611      3.709898
  C      -2.636094     -0.359776      2.897977
  C      -3.728536      0.159085      2.076073
  N      -3.634873      1.408046      1.612058
  C      -4.617697      1.838005      0.781948
  N      -5.649320      1.155630      0.321385
  C      -5.792080     -0.112388      0.815243
  C      -6.920343     -0.878676      0.430627
  C      -7.136248     -2.120695      0.991306
  C      -6.237784     -2.644348      1.950611
  C      -5.113456     -1.931816      2.315667
  C      -4.856098     -0.663040      1.743544
  C      -3.978633      0.815170      8.527626
  C      -5.337057      1.423729      8.659308
  C      -6.529665      0.937860      8.249360
  C      -6.775396     -0.289385      7.501261
  N      -5.863572     -1.269191      7.542112
  C      -6.080841     -2.357009      6.768437
  N      -7.110630     -2.607460      5.981215
  C      -8.087608     -1.649374      5.959870
  C      -9.234673     -1.864520      5.158019
  C     -10.241678     -0.922141      5.117352
  C     -10.132783      0.272134      5.862962
  C      -9.018334      0.512333      6.641617
  C      -7.976089     -0.443728      6.721948
  H      -3.175604      6.453941      6.848317
  H      -3.806818      6.343811      8.520376
  H      -4.648900      4.043736      8.086207
  H      -5.969303      5.429642      5.927362
  H      -3.712722      0.506999      5.765575
  H      -7.474302     -0.060755      3.230657
  H      -9.322069      1.410006      2.419867
  H      -9.393483      3.807128      3.118403
  H      -7.633034      4.720514      4.599502
  H      -1.333459      2.429346      3.363641
  H      -2.984085      2.161362      3.867250
  H      -1.058858     -0.181966      4.254108
  H      -2.473945     -1.438954      2.853858
  H      -4.519200      2.872634      0.437418
  H      -7.616321     -0.439769     -0.285624
  H      -8.018577     -2.699061      0.710932
  H      -6.445880     -3.607270      2.419323
  H      -4.445612     -2.324346      3.082341
  H      -3.794193      0.260775      9.470507
  H      -3.983650      0.028168      7.756116
  H      -5.348740      2.389392      9.174660
  H      -7.403028      1.561679      8.441370
  H      -5.299238     -3.123783      6.809394
  H      -9.289838     -2.791263      4.584981
  H     -11.125067     -1.093064      4.499372
  H     -10.924995      1.019951      5.806349
  H      -8.937459      1.455261      7.181026
  N      -2.311477      4.328812      5.322886
  N      -2.353667      4.830908      4.224691
  H      -1.527882      5.442317      4.013794
92
Coordinates from ORCA-job orca E -6254.833056136657
  N      -2.307047      4.893849      7.983064
  Mo     -2.615953      3.197112      6.869443
  N      -2.910024      1.799095      8.342534
  C      -1.749023      1.436557      9.145538
  C      -0.755634      2.580148      9.174725
  N      -0.540461      3.076976      7.789818
  C       0.046984      4.441047      7.783022
  C      -1.002688      5.443653      8.264298
  C       0.290925      2.125017      7.001244
  C      -0.128375      2.165769      5.549933
  N      -1.571501      2.018965      5.449145
  H      -0.846347      6.409314      7.744349
  H      -0.884867      5.651144      9.347837
  H       0.329732      4.656288      6.744760
  H       0.962736      4.457952      8.400061
  H       0.382227      1.348841      5.006206
  H       0.209510      3.106029      5.058336
  H       0.108671      1.117915      7.396321
  H       1.359658      2.361029      7.135746
  H      -2.043214      1.208668     10.187502
  H      -1.270805      0.508092      8.762324
  H      -1.174311      3.410620      9.754914
  H       0.207023      2.278373      9.623024
  C      -3.420187      5.747705      7.641379
  C      -4.302802      4.612873      7.181288
  C      -5.299866      4.585688      6.114604
  C      -5.439222      3.346874      5.555974
  N      -4.436461      2.426532      5.928622
  C      -4.555566      1.143674      5.518810
  N      -5.486940      0.624958      4.755033
  C      -6.466281      1.491637      4.297728
  C      -7.463410      0.989672      3.440772
  C      -8.462572      1.820452      2.955125
  C      -8.499005      3.171642      3.331759
  C      -7.529560      3.681392      4.190251
  C      -6.495439      2.861977      4.674791
  C      -1.949403      1.813710      4.050523
  C      -1.849685      0.354408      3.706432
  C      -2.663720     -0.349927      2.895234
  C      -3.752966      0.193914      2.085184
  N      -3.641465      1.446138      1.633961
  C      -4.625418      1.903810      0.820273
  N      -5.675863      1.246677      0.365921
  C      -5.837137     -0.023593      0.847907
  C      -6.986329     -0.762267      0.471421
  C      -7.220121     -2.005542      1.022013
  C      -6.319128     -2.558161      1.962429
  C      -5.175213     -1.872996      2.318859
  C      -4.899980     -0.603118      1.757464
  C      -3.980960      0.819285      8.526454
  C      -5.341856      1.423339      8.650722
  C      -6.530283      0.925647      8.243729
  C      -6.763988     -0.317708      7.518377
  N      -5.842476     -1.287221      7.580238
  C      -6.051168     -2.395546      6.833859
  N      -7.082771     -2.677272      6.059898
  C      -8.068966     -1.729618      6.017963
  C      -9.218367     -1.977647      5.228956
  C     -10.232814     -1.044790      5.165368
  C     -10.129316      0.172758      5.873449
  C      -9.013684      0.444326      6.639880
  C      -7.963993     -0.501345      6.744364
  H      -3.173385      6.452529      6.819197
  H      -3.809392      6.352525      8.489871
  H      -4.662325      4.057538      8.067814
  H      -5.949568      5.428841      5.877498
  H      -3.755968      0.475786      5.844850
  H      -7.430885     -0.068426      3.180917
  H      -9.226640      1.418439      2.287266
  H      -9.287461      3.824859      2.953981
  H      -7.566401      4.731641      4.485026
  H      -1.308994      2.415212      3.368782
  H      -2.966162      2.170854      3.861916
  H      -1.079164     -0.203780      4.247893
  H      -2.521661     -1.431666      2.845168
  H      -4.512351      2.940955      0.488088
  H      -7.683352     -0.301366     -0.229855
  H      -8.117955     -2.562630      0.747870
  H      -6.540626     -3.521787      2.423432
  H      -4.504457     -2.287955      3.070832
  H      -3.798043      0.266236      9.470230
  H      -3.981091      0.031754      7.756088
  H      -5.358905      2.393115      9.158204
  H      -7.409075      1.544441      8.427193
  H      -5.260292     -3.151798      6.888720
  H      -9.268671     -2.921007      4.683231
  H     -11.117583     -1.240739      4.556884
  H     -10.927598      0.912424      5.798138
  H      -8.937449      1.403081      7.151199
  N      -2.286180      4.317469      5.315336
  N      -2.305415      4.823454      4.218488
  H      -1.473577      5.432481      4.024586
92
Coordinates from ORCA-job orca E -6254.833585418690
  N      -2.291315      4.907257      7.973989
  Mo     -2.619518      3.203786      6.877138
  N      -2.919297      1.820579      8.364497
  C      -1.759154      1.458960      9.169360
  C      -0.756502      2.594937      9.182714
  N      -0.542579      3.073969      7.791409
  C       0.057596      4.431840      7.767499
  C      -0.981281      5.448488      8.242953
  C       0.276118      2.105381      7.009552
  C      -0.147165      2.135995      5.559071
  N      -1.591866      2.002539      5.462407
  H      -0.818000      6.407074      7.711862
  H      -0.855914      5.666757      9.323534
  H       0.338664      4.633800      6.726177
  H       0.975478      4.447581      8.381443
  H       0.354505      1.309322      5.021794
  H       0.198696      3.068080      5.057174
  H       0.084071      1.104067      7.414595
  H       1.347797      2.330669      7.138696
  H      -2.052847      1.246582     10.214791
  H      -1.288843      0.522596      8.796442
  H      -1.166679      3.434643      9.755594
  H       0.205348      2.290366      9.630843
  C      -3.399614      5.766975      7.632504
  C      -4.292687      4.636410      7.182648
  C      -5.294116      4.611968      6.119939
  C      -5.439683      3.373126      5.564608
  N      -4.423146      2.458728      5.913380
  C      -4.547010      1.174161      5.510365
  N      -5.497388      0.648857      4.775030
  C      -6.491545      1.510172      4.339544
  C      -7.512825      0.999293      3.517168
  C      -8.527268      1.824609      3.053988
  C      -8.553956      3.179190      3.418847
  C      -7.561387      3.697009      4.245519
  C      -6.513177      2.882733      4.707763
  C      -1.973089      1.793325      4.065213
  C      -1.889127      0.331196      3.729864
  C      -2.699637     -0.368295      2.910632
  C      -3.762969      0.183743      2.072408
  N      -3.623176      1.429948      1.611847
  C      -4.577081      1.891050      0.764784
  N      -5.621006      1.241402      0.285617
  C      -5.812226     -0.021294      0.775758
  C      -6.958714     -0.749914      0.372228
  C      -7.225056     -1.984000      0.928647
  C      -6.360037     -2.537227      1.901975
  C      -5.218682     -1.862473      2.285330
  C      -4.910262     -0.602229      1.719449
  C      -3.990261      0.842018      8.554811
  C      -5.353831      1.443207      8.659493
  C      -6.535490      0.936155      8.244110
  C      -6.753052     -0.318784      7.533924
  N      -5.828440     -1.283096      7.626093
  C      -6.019576     -2.403626      6.893423
  N      -7.036617     -2.702329      6.106859
  C      -8.025292     -1.759550      6.032269
  C      -9.157881     -2.023253      5.224077
  C     -10.172201     -1.093753      5.123548
  C     -10.085655      0.135863      5.813091
  C      -8.986986      0.422276      6.598402
  C      -7.937646     -0.518904      6.740144
  H      -3.151527      6.466044      6.805814
  H      -3.779436      6.379094      8.480050
  H      -4.655739      4.091257      8.074244
  H      -5.948018      5.454082      5.890869
  H      -3.735183      0.511139      5.815583
  H      -7.486271     -0.060983      3.265796
  H      -9.309810      1.415772      2.412170
  H      -9.353772      3.828257      3.058191
  H      -7.592070      4.749176      4.534107
  H      -1.325346      2.383955      3.380697
  H      -2.985732      2.160850      3.873966
  H      -1.132253     -0.233376      4.283961
  H      -2.570527     -1.451996      2.870107
  H      -4.441625      2.923595      0.426433
  H      -7.628577     -0.288147     -0.354484
  H      -8.121203     -2.532798      0.633143
  H      -6.608124     -3.492653      2.366454
  H      -4.576700     -2.277485      3.061991
  H      -3.813704      0.301426      9.507060
  H      -3.982466      0.044448      7.795158
  H      -5.378651      2.419670      9.153672
  H      -7.418274      1.555079      8.406882
  H      -5.225716     -3.154482      6.972757
  H      -9.194434     -2.975152      4.692245
  H     -11.043306     -1.301474      4.499463
  H     -10.884072      0.871948      5.709466
  H      -8.924165      1.389135      7.096068
  N      -2.277538      4.307988      5.315712
  N      -2.286999      4.813178      4.218487
  H      -1.446075      5.409775      4.025099
92
Coordinates from ORCA-job orca E -6254.833535571748
  N      -2.308992      4.884404      8.006534
  Mo     -2.619785      3.193721      6.884045
  N      -2.899440      1.787920      8.352818
  C      -1.731453      1.422341      9.144915
  C      -0.737697      2.567164      9.169557
  N      -0.537916      3.073979      7.785726
  C       0.045553      4.439490      7.781629
  C      -1.003667      5.437291      8.275461
  C       0.288364      2.129725      6.982214
  C      -0.142915      2.178481      5.534398
  N      -1.586032      2.026286      5.444529
  H      -0.854811      6.404651      7.756118
  H      -0.875360      5.643414      9.358054
  H       0.321214      4.661131      6.742894
  H       0.965143      4.456690      8.392974
  H       0.366563      1.366603      4.981875
  H       0.187750      3.122421      5.044602
  H       0.111467      1.119347      7.371387
  H       1.357785      2.366378      7.109837
  H      -2.017414      1.192954     10.188917
  H      -1.256965      0.494510      8.755941
  H      -1.151609      3.392959      9.759668
  H       0.230182      2.264370      9.605712
  C      -3.428619      5.734865      7.678914
  C      -4.308964      4.599838      7.213689
  C      -5.313005      4.582320      6.151145
  C      -5.454157      3.353277      5.571444
  N      -4.430634      2.435271      5.891308
  C      -4.548739      1.160323      5.456425
  N      -5.502697      0.646484      4.718138
  C      -6.504052      1.512926      4.309592
  C      -7.528446      1.015550      3.482719
  C      -8.548269      1.846826      3.042434
  C      -8.577816      3.193123      3.436423
  C      -7.582686      3.696924      4.268778
  C      -6.529314      2.876893      4.708377
  C      -1.977481      1.825251      4.048654
  C      -1.845912      0.371776      3.692031
  C      -2.644609     -0.349720      2.880239
  C      -3.750585      0.164890      2.074120
  N      -3.679073      1.420888      1.624329
  C      -4.674454      1.846713      0.806734
  N      -5.700208      1.155130      0.346906
  C      -5.821949     -0.119633      0.828271
  C      -6.943392     -0.896540      0.444774
  C      -7.136978     -2.148544      0.991174
  C      -6.221460     -2.672396      1.934241
  C      -5.103659     -1.948885      2.297632
  C      -4.869635     -0.668716      1.740824
  C      -3.972955      0.812078      8.544765
  C      -5.330242      1.424488      8.672033
  C      -6.522789      0.941885      8.257279
  C      -6.768485     -0.291826      7.519619
  N      -5.867262     -1.280017      7.588330
  C      -6.086313     -2.378730      6.830300
  N      -7.109768     -2.632927      6.036113
  C      -8.074839     -1.664230      5.983862
  C      -9.211498     -1.878186      5.166775
  C     -10.202851     -0.921680      5.089821
  C     -10.089042      0.285266      5.814342
  C      -8.984813      0.523888      6.607825
  C      -7.958601     -0.445517      6.724408
  H      -3.191111      6.449425      6.862286
  H      -3.814866      6.329669      8.535811
  H      -4.666419      4.039877      8.098387
  H      -5.976900      5.421893      5.942285
  H      -3.733736      0.493555      5.744941
  H      -7.498996     -0.039270      3.208934
  H      -9.332575      1.448966      2.395860
  H      -9.381419      3.847038      3.093393
  H      -7.615276      4.742805      4.579212
  H      -1.358070      2.446735      3.365482
  H      -3.004131      2.161320      3.874604
  H      -1.057609     -0.170149      4.224527
  H      -2.473278     -1.426926      2.825712
  H      -4.591367      2.885904      0.471028
  H      -7.652177     -0.458525     -0.259343
  H      -8.013680     -2.735520      0.711077
  H      -6.410844     -3.645251      2.390325
  H      -4.421959     -2.343253      3.050919
  H      -3.789277      0.259466      9.488748
  H      -3.978712      0.023468      7.775661
  H      -5.338845      2.393687      9.180582
  H      -7.393710      1.572535      8.438178
  H      -5.314055     -3.153273      6.896028
  H      -9.270379     -2.814780      4.610317
  H     -11.077543     -1.091275      4.459214
  H     -10.868594      1.043517      5.728685
  H      -8.898872      1.476176      7.130017
  N      -2.289998      4.329180      5.343206
  N      -2.294089      4.863209      4.259790
  H      -1.433019      5.431514      4.069540
92
Coordinates from ORCA-job orca E -6254.833548477203
  N      -2.329031      4.876094      8.012279
  Mo     -2.629759      3.186764      6.884107
  N      -2.895657      1.773917      8.345158
  C      -1.724827      1.408550      9.132930
  C      -0.736199      2.557997      9.160046
  N      -0.545382      3.075774      7.779018
  C       0.029168      4.445360      7.781288
  C      -1.025748      5.435923      8.279028
  C       0.282957      2.141746      6.965946
  C      -0.152468      2.197527      5.519570
  N      -1.594602      2.035245      5.431035
  H      -0.884682      6.405283      7.761449
  H      -0.897059      5.640925      9.361719
  H       0.303415      4.673452      6.743589
  H       0.948937      4.465136      8.392198
  H       0.361530      1.392992      4.960526
  H       0.170964      3.146814      5.035218
  H       0.113287      1.127796      7.349181
  H       1.351416      2.383746      7.091882
  H      -2.007774      1.173399     10.176424
  H      -1.248051      0.483798      8.739003
  H      -1.151742      3.378086      9.757035
  H       0.235275      2.257818      9.589880
  C      -3.454505      5.719710      7.685737
  C      -4.327080      4.576840      7.223068
  C      -5.326646      4.547358      6.156504
  C      -5.439553      3.314163      5.581456
  N      -4.401340      2.419209      5.921870
  C      -4.493469      1.136683      5.503882
  N      -5.432044      0.595662      4.765135
  C      -6.443626      1.439401      4.333604
  C      -7.450053      0.913088      3.502597
  C      -8.478796      1.720481      3.039133
  C      -8.536291      3.071141      3.414479
  C      -7.559428      3.603610      4.250831
  C      -6.497005      2.808236      4.712938
  C      -1.986313      1.843944      4.033972
  C      -1.830785      0.397178      3.660530
  C      -2.615521     -0.327145      2.838009
  C      -3.729381      0.178730      2.037464
  N      -3.685578      1.445120      1.614932
  C      -4.687757      1.864859      0.802875
  N      -5.694750      1.159377      0.322908
  C      -5.788160     -0.128126      0.776325
  C      -6.888888     -0.923263      0.371004
  C      -7.054748     -2.190899      0.889735
  C      -6.130790     -2.713005      1.825547
  C      -5.032341     -1.970791      2.209808
  C      -4.827225     -0.673566      1.681808
  C      -3.973591      0.802960      8.539678
  C      -5.321754      1.428083      8.702025
  C      -6.527777      0.967727      8.301590
  C      -6.804196     -0.247066      7.543503
  N      -5.911771     -1.245119      7.567257
  C      -6.164345     -2.326777      6.794874
  N      -7.213564     -2.555222      6.026755
  C      -8.169103     -1.575566      6.020749
  C      -9.332433     -1.762594      5.235292
  C     -10.315458     -0.794670      5.206797
  C     -10.166706      0.397033      5.949877
  C      -9.036108      0.609531      6.713033
  C      -8.017714     -0.372641      6.780093
  H      -3.223359      6.435742      6.868597
  H      -3.844431      6.311840      8.542742
  H      -4.686717      4.021403      8.109350
  H      -6.007011      5.373807      5.947632
  H      -3.669362      0.488471      5.808314
  H      -7.399058     -0.144745      3.243952
  H      -9.248715      1.300272      2.389402
  H      -9.347106      3.706293      3.053603
  H      -7.613254      4.653151      4.545572
  H      -1.377704      2.483024      3.357181
  H      -3.018132      2.166460      3.865381
  H      -1.032866     -0.137710      4.185722
  H      -2.423253     -1.399885      2.767345
  H      -4.628307      2.912727      0.490557
  H      -7.604899     -0.487247     -0.327028
  H      -7.916067     -2.792463      0.593313
  H      -6.297705     -3.700485      2.258451
  H      -4.343653     -2.364976      2.956926
  H      -3.777951      0.232687      9.470454
  H      -4.000315      0.028043      7.756950
  H      -5.309874      2.386258      9.230760
  H      -7.387994      1.602711      8.515755
  H      -5.399294     -3.110730      6.823543
  H      -9.418780     -2.688326      4.664406
  H     -11.210948     -0.943432      4.600581
  H     -10.939505      1.165363      5.900961
  H      -8.923121      1.551294      7.249123
  N      -2.293904      4.337036      5.355416
  N      -2.280868      4.895269      4.284570
  H      -1.401019      5.437611      4.104287
92
Coordinates from ORCA-job orca E -6254.833799324078
  N      -2.326790      4.895598      7.960966
  Mo     -2.630459      3.179519      6.878734
  N      -2.901983      1.801744      8.371524
  C      -1.740355      1.459065      9.181607
  C      -0.751359      2.606480      9.183872
  N      -0.550839      3.082857      7.790076
  C       0.030095      4.449333      7.758789
  C      -1.023412      5.456699      8.224411
  C       0.274360      2.121099      7.006782
  C      -0.151096      2.143783      5.556232
  N      -1.593700      1.989536      5.456227
  H      -0.874001      6.412952      7.685419
  H      -0.902688      5.686003      9.303122
  H       0.311256      4.648460      6.716993
  H       0.946259      4.481475      8.374499
  H       0.363009      1.324136      5.020043
  H       0.182968      3.079866      5.053310
  H       0.093717      1.118795      7.414899
  H       1.344235      2.357215      7.132137
  H      -2.033258      1.254311     10.228639
  H      -1.260728      0.523629      8.818309
  H      -1.168949      3.444089      9.754671
  H       0.216407      2.316207      9.628648
  C      -3.450597      5.733927      7.617925
  C      -4.325569      4.582285      7.180814
  C      -5.320033      4.540957      6.107120
  C      -5.442996      3.301621      5.550654
  N      -4.416659      2.400850      5.909786
  C      -4.523812      1.112444      5.513589
  N      -5.464001      0.570884      4.776955
  C      -6.463825      1.419028      4.327293
  C      -7.471850      0.891956      3.498920
  C      -8.489741      1.703625      3.019208
  C      -8.532944      3.060503      3.372887
  C      -7.553398      3.594382      4.205312
  C      -6.502545      2.794062      4.684771
  C      -1.968299      1.792227      4.055891
  C      -1.867681      0.336658      3.699056
  C      -2.671890     -0.357201      2.869357
  C      -3.746049      0.199770      2.048720
  N      -3.632105      1.463531      1.631555
  C      -4.598266      1.935569      0.805168
  N      -5.632319      1.283801      0.307913
  C      -5.797170      0.001184      0.754013
  C      -6.932229     -0.733911      0.330824
  C      -7.172089     -1.992082      0.843474
  C      -6.290645     -2.564070      1.790754
  C      -5.160475     -1.881605      2.193342
  C      -4.879837     -0.595403      1.672883
  C      -3.973941      0.826200      8.575395
  C      -5.328147      1.440192      8.723311
  C      -6.523235      0.958843      8.317617
  C      -6.768440     -0.275939      7.581145
  N      -5.857212     -1.255127      7.640148
  C      -6.079212     -2.359847      6.891833
  N      -7.116248     -2.629993      6.121158
  C      -8.088534     -1.668485      6.076202
  C      -9.239961     -1.899889      5.285004
  C     -10.235888     -0.948118      5.211684
  C     -10.111954      0.272051      5.912295
  C      -8.995814      0.525847      6.683877
  C      -7.965647     -0.439872      6.799258
  H      -3.218062      6.432107      6.786147
  H      -3.838154      6.344641      8.462753
  H      -4.702546      4.059376      8.079849
  H      -5.997261      5.367136      5.886882
  H      -3.702480      0.462592      5.821167
  H      -7.431569     -0.169810      3.255207
  H      -9.261609      1.282264      2.372583
  H      -9.334989      3.699173      2.998838
  H      -7.595991      4.648944      4.483512
  H      -1.326617      2.400710      3.380793
  H      -2.984629      2.151090      3.868094
  H      -1.103245     -0.228107      4.242429
  H      -2.528981     -1.438007      2.805699
  H      -4.485782      2.982508      0.505749
  H      -7.614772     -0.259222     -0.375497
  H      -8.059315     -2.546918      0.532738
  H      -6.516081     -3.542159      2.218173
  H      -4.504685     -2.312820      2.949405
  H      -3.776279      0.267792      9.512543
  H      -3.992851      0.042789      7.801503
  H      -5.330341      2.404040      9.241928
  H      -7.396271      1.582185      8.513483
  H      -5.295128     -3.123315      6.942140
  H      -9.305279     -2.844505      4.743011
  H     -11.121150     -1.130214      4.599637
  H     -10.894698      1.027039      5.826981
  H      -8.902187      1.486017      7.189645
  N      -2.260361      4.291577      5.328861
  N      -2.226386      4.835423      4.251246
  H      -1.351527      5.391245      4.087480
92
Coordinates from ORCA-job orca E -6254.834022671336
  N      -2.334285      4.884829      7.975565
  Mo     -2.634726      3.173699      6.887189
  N      -2.889908      1.786707      8.373884
  C      -1.722329      1.444899      9.175989
  C      -0.736638      2.596500      9.176187
  N      -0.549496      3.082523      7.783595
  C       0.023731      4.452245      7.755570
  C      -1.032558      5.452024      8.232450
  C       0.274162      2.129592      6.987725
  C      -0.160040      2.159585      5.539753
  N      -1.602358      1.998371      5.447022
  H      -0.891816      6.411339      7.696423
  H      -0.905741      5.677811      9.311222
  H       0.297864      4.658140      6.713256
  H       0.943056      4.486665      8.366354
  H       0.355291      1.345682      4.995741
  H       0.166679      3.100087      5.040142
  H       0.099678      1.123888      7.390080
  H       1.344032      2.368357      7.108170
  H      -2.008606      1.237118     10.224282
  H      -1.242454      0.511758      8.807498
  H      -1.152755      3.428909      9.755606
  H       0.235894      2.307575      9.611401
  C      -3.468421      5.715832      7.650722
  C      -4.338231      4.560117      7.212296
  C      -5.337457      4.521592      6.142107
  C      -5.451494      3.288719      5.569609
  N      -4.420835      2.388510      5.919018
  C      -4.519552      1.104790      5.504913
  N      -5.455825      0.567701      4.760063
  C      -6.458980      1.416562      4.318806
  C      -7.462214      0.894978      3.481137
  C      -8.483457      1.707526      3.009804
  C      -8.533433      3.059884      3.379335
  C      -7.558059      3.588177      4.220199
  C      -6.505566      2.786672      4.693677
  C      -1.986795      1.809765      4.047712
  C      -1.860603      0.361307      3.671076
  C      -2.655921     -0.340105      2.838523
  C      -3.752299      0.199465      2.035798
  N      -3.681749      1.473800      1.640764
  C      -4.668371      1.930202      0.829627
  N      -5.683698      1.254559      0.325691
  C      -5.803243     -0.041304      0.747083
  C      -6.913297     -0.806649      0.311397
  C      -7.104647     -2.084875      0.793908
  C      -6.197783     -2.647261      1.722813
  C      -5.091823     -1.933461      2.138104
  C      -4.860550     -0.625607      1.648146
  C      -3.963953      0.814707      8.583680
  C      -5.311764      1.440054      8.742459
  C      -6.515075      0.975013      8.341334
  C      -6.782990     -0.258369      7.610417
  N      -5.899898     -1.261771      7.688399
  C      -6.145965     -2.368072      6.949919
  N      -7.183539     -2.618021      6.173245
  C      -8.127259     -1.629773      6.107453
  C      -9.275916     -1.836029      5.305240
  C     -10.241433     -0.855554      5.208275
  C     -10.089341      0.368542      5.896499
  C      -8.975842      0.597330      6.679626
  C      -7.976415     -0.397209      6.818164
  H      -3.249967      6.423542      6.823134
  H      -3.852479      6.315725      8.504828
  H      -4.709306      4.031711      8.110414
  H      -6.022903      5.344298      5.934384
  H      -3.699109      0.453462      5.812835
  H      -7.414980     -0.163159      3.222950
  H      -9.251398      1.290562      2.355684
  H      -9.337025      3.699546      3.010352
  H      -7.605219      4.639448      4.509971
  H      -1.362498      2.437853      3.374446
  H      -3.011198      2.152018      3.873123
  H      -1.078880     -0.193600      4.199917
  H      -2.487683     -1.416188      2.759853
  H      -4.588327      2.984404      0.544442
  H      -7.615309     -0.340837     -0.381601
  H      -7.972281     -2.664201      0.472728
  H      -6.384389     -3.643879      2.125511
  H      -4.416714     -2.359392      2.880008
  H      -3.762953      0.252142      9.517703
  H      -3.993234      0.034201      7.807354
  H      -5.299370      2.405326      9.258444
  H      -7.376817      1.614519      8.535135
  H      -5.384332     -3.152760      7.016568
  H      -9.362890     -2.784467      4.773063
  H     -11.124140     -1.018135      4.587099
  H     -10.847956      1.145544      5.792783
  H      -8.859485      1.560095      7.175730
  N      -2.274632      4.301241      5.346633
  N      -2.238601      4.861053      4.277410
  H      -1.346707      5.387155      4.106954
92
Coordinates from ORCA-job orca E -6254.834207243703
  N      -2.361656      4.868359      7.974925
  Mo     -2.636448      3.154548      6.887092
  N      -2.873425      1.763173      8.369794
  C      -1.702369      1.430685      9.170759
  C      -0.727504      2.593106      9.171297
  N      -0.551474      3.087929      7.780277
  C       0.003122      4.465400      7.754709
  C      -1.067160      5.452490      8.229657
  C       0.280848      2.147664      6.977854
  C      -0.153373      2.179129      5.529713
  N      -1.593596      2.000805      5.434481
  H      -0.939535      6.412366      7.691160
  H      -0.943255      5.683401      9.307668
  H       0.276983      4.676243      6.713374
  H       0.920454      4.511638      8.367610
  H       0.372388      1.373688      4.982813
  H       0.163470      3.125052      5.033692
  H       0.116864      1.138282      7.375571
  H       1.348375      2.396297      7.099601
  H      -1.986680      1.221028     10.219269
  H      -1.214739      0.501391      8.802791
  H      -1.150280      3.418481      9.756067
  H       0.249959      2.313401      9.601406
  C      -3.511815      5.678896      7.656955
  C      -4.363312      4.507159      7.220297
  C      -5.361615      4.454588      6.147786
  C      -5.453344      3.223146      5.567905
  N      -4.402719      2.340312      5.905110
  C      -4.482957      1.054926      5.491126
  N      -5.416839      0.501786      4.754954
  C      -6.434811      1.335527      4.318041
  C      -7.433881      0.797832      3.485459
  C      -8.470228      1.594159      3.019086
  C      -8.538754      2.945878      3.387617
  C      -7.567319      3.489855      4.223251
  C      -6.500980      2.704988      4.692902
  C      -1.978100      1.825060      4.033779
  C      -1.827631      0.386405      3.632928
  C      -2.614188     -0.315727      2.792396
  C      -3.725486      0.215554      2.005381
  N      -3.690917      1.500755      1.641662
  C      -4.692059      1.951140      0.845346
  N      -5.690272      1.261476      0.326329
  C      -5.772932     -0.047592      0.714515
  C      -6.861703     -0.831924      0.259709
  C      -7.014365     -2.128748      0.704807
  C      -6.088543     -2.691061      1.614885
  C      -5.003986     -1.956583      2.050395
  C      -4.811818     -0.629115      1.597822
  C      -3.951229      0.796608      8.587743
  C      -5.286658      1.439444      8.779846
  C      -6.504641      1.005132      8.389127
  C      -6.810143     -0.210103      7.643211
  N      -5.952519     -1.236750      7.698004
  C      -6.241886     -2.330801      6.956596
  N      -7.301232     -2.547821      6.199516
  C      -8.216867     -1.532427      6.154229
  C      -9.383495     -1.699540      5.368817
  C     -10.318746     -0.688656      5.289134
  C     -10.118887      0.526942      5.980377
  C      -8.988198      0.716809      6.749080
  C      -8.018091     -0.308759      6.867963
  H      -3.310854      6.393230      6.830509
  H      -3.903152      6.269203      8.514402
  H      -4.730938      3.978938      8.119103
  H      -6.069302      5.261433      5.952324
  H      -3.651049      0.416524      5.796127
  H      -7.369551     -0.259372      3.226325
  H      -9.234619      1.165025      2.368697
  H      -9.353680      3.572990      3.021964
  H      -7.628772      4.540799      4.511644
  H      -1.366468      2.474516      3.368922
  H      -3.008387      2.152900      3.866372
  H      -1.033686     -0.163201      4.149079
  H      -2.426309     -1.387000      2.696543
  H      -4.639462      3.013463      0.584358
  H      -7.578210     -0.367172     -0.419012
  H      -7.865364     -2.723786      0.368225
  H      -6.242971     -3.705423      1.985763
  H      -4.315290     -2.383831      2.779207
  H      -3.739063      0.220670      9.511029
  H      -4.002617      0.026505      7.801810
  H      -5.249195      2.394384      9.313300
  H      -7.349903      1.658324      8.608864
  H      -5.501683     -3.137032      7.005085
  H      -9.507468     -2.642545      4.834303
  H     -11.214567     -0.820620      4.679569
  H     -10.853643      1.328087      5.889683
  H      -8.834877      1.673290      7.247533
  N      -2.282056      4.299334      5.358071
  N      -2.232078      4.880427      4.301045
  H      -1.330390      5.393890      4.143488
92
Coordinates from ORCA-job orca E -6254.834423453654
  N      -2.373215      4.867272      7.953394
  Mo     -2.639902      3.145867      6.883529
  N      -2.870447      1.760716      8.372183
  C      -1.701655      1.438432      9.179395
  C      -0.730110      2.603654      9.173339
  N      -0.556933      3.090621      7.779671
  C      -0.007251      4.469781      7.745250
  C      -1.082397      5.457513      8.208964
  C       0.276293      2.146821      6.982325
  C      -0.153294      2.171793      5.532644
  N      -1.592768      1.990803      5.431558
  H      -0.956132      6.413725      7.663449
  H      -0.963582      5.697528      9.285617
  H       0.269390      4.674070      6.703386
  H       0.907407      4.524021      8.361288
  H       0.376323      1.364614      4.991778
  H       0.165130      3.115587      5.033300
  H       0.110242      1.139318      7.384118
  H       1.343872      2.394530      7.105905
  H      -1.988855      1.237605     10.228876
  H      -1.210450      0.507347      8.821263
  H      -1.154367      3.431136      9.754213
  H       0.248314      2.328803      9.604298
  C      -3.533797      5.665349      7.648336
  C      -4.378393      4.483692      7.221926
  C      -5.376655      4.425476      6.148833
  C      -5.455996      3.196494      5.564095
  N      -4.397096      2.322743      5.899578
  C      -4.472723      1.034205      5.493921
  N      -5.406039      0.471982      4.763101
  C      -6.426846      1.299546      4.320318
  C      -7.423241      0.753747      3.489512
  C      -8.461294      1.544304      3.016847
  C      -8.533775      2.898159      3.376092
  C      -7.565517      3.449814      4.210316
  C      -6.498261      2.670830      4.686986
  C      -1.973581      1.820221      4.029850
  C      -1.817109      0.386721      3.616005
  C      -2.599951     -0.309258      2.766573
  C      -3.714007      0.226441      1.987435
  N      -3.697357      1.521434      1.658286
  C      -4.703471      1.980163      0.873680
  N      -5.691384      1.291689      0.333851
  C      -5.754189     -0.029422      0.682746
  C      -6.828276     -0.816687      0.199508
  C      -6.959826     -2.129997      0.600576
  C      -6.027499     -2.705460      1.495532
  C      -4.958628     -1.966288      1.961103
  C      -4.786683     -0.622134      1.551871
  C      -3.947381      0.793570      8.594008
  C      -5.276167      1.440682      8.814829
  C      -6.501165      1.020761      8.432057
  C      -6.821904     -0.188143      7.682735
  N      -5.974140     -1.223001      7.732881
  C      -6.285501     -2.319002      7.003111
  N      -7.359496     -2.530846      6.265393
  C      -8.260715     -1.502965      6.218724
  C      -9.438664     -1.661101      5.448270
  C     -10.355515     -0.634371      5.361466
  C     -10.126358      0.588344      6.031083
  C      -8.986777      0.767801      6.788870
  C      -8.035095     -0.274118      6.915041
  H      -3.349310      6.382330      6.820299
  H      -3.921938      6.251030      8.510328
  H      -4.746846      3.962925      8.124144
  H      -6.096596      5.223468      5.961281
  H      -3.636145      0.402359      5.800054
  H      -7.353975     -0.304519      3.235377
  H      -9.223271      1.108976      2.367790
  H      -9.349915      3.520598      3.005180
  H      -7.629750      4.502585      4.491439
  H      -1.363428      2.476892      3.370272
  H      -3.004509      2.145621      3.862335
  H      -1.021348     -0.165141      4.127105
  H      -2.406291     -1.378096      2.658172
  H      -4.666300      3.050493      0.644738
  H      -7.549905     -0.342526     -0.467168
  H      -7.798769     -2.728390      0.240546
  H      -6.163981     -3.735088      1.829601
  H      -4.266713     -2.404982      2.680134
  H      -3.722944      0.205273      9.506376
  H      -4.012352      0.033837      7.798745
  H      -5.225205      2.385793      9.364216
  H      -7.339638      1.676450      8.670580
  H      -5.553015     -3.132408      7.046126
  H      -9.584193     -2.609216      4.928449
  H     -11.258643     -0.758587      4.761141
  H     -10.846103      1.402081      5.932837
  H      -8.811068      1.728461      7.271775
  N      -2.280659      4.289505      5.353817
  N      -2.217327      4.872316      4.298679
  H      -1.302804      5.362302      4.140540
92
Coordinates from ORCA-job orca E -6254.834624657185
  N      -2.393116      4.860770      7.936852
  Mo     -2.647366      3.130683      6.883750
  N      -2.864076      1.753459      8.379635
  C      -1.695628      1.447608      9.193943
  C      -0.731073      2.618115      9.175901
  N      -0.565213      3.095680      7.778162
  C      -0.025145      4.478460      7.733586
  C      -1.107320      5.462704      8.188200
  C       0.270220      2.151956      6.982540
  C      -0.159546      2.168735      5.532237
  N      -1.597189      1.976920      5.429810
  H      -0.987932      6.415515      7.635044
  H      -0.991997      5.712240      9.263061
  H       0.251904      4.676487      6.690697
  H       0.887835      4.543859      8.350878
  H       0.376774      1.363247      4.995355
  H       0.153308      3.112764      5.029368
  H       0.107902      1.145729      7.388963
  H       1.337193      2.403617      7.103981
  H      -1.983460      1.256766     10.245028
  H      -1.197955      0.515779      8.847292
  H      -1.158158      3.447716      9.751862
  H       0.250306      2.352327      9.605835
  C      -3.565992      5.642899      7.644155
  C      -4.399716      4.448738      7.228467
  C      -5.395368      4.384521      6.151592
  C      -5.460795      3.159976      5.558846
  N      -4.398978      2.290950      5.898772
  C      -4.468802      1.001986      5.492926
  N      -5.398476      0.435234      4.759923
  C      -6.419964      1.259450      4.311886
  C      -7.413269      0.710087      3.479498
  C      -8.447697      1.499143      2.996576
  C      -8.520090      2.855142      3.346581
  C      -7.556895      3.409707      4.184571
  C      -6.494258      2.631844      4.672663
  C      -1.978341      1.810349      4.028762
  C      -1.819698      0.380510      3.605191
  C      -2.601023     -0.309490      2.748872
  C      -3.711231      0.232128      1.969325
  N      -3.696065      1.531122      1.655709
  C      -4.698749      1.998116      0.872433
  N      -5.681937      1.314747      0.317701
  C      -5.742075     -0.011366      0.647119
  C      -6.809669     -0.794750      0.144027
  C      -6.939865     -2.114419      0.523759
  C      -6.013141     -2.699593      1.417995
  C      -4.950862     -1.963826      1.903829
  C      -4.779428     -0.613295      1.515690
  C      -3.938657      0.785121      8.612363
  C      -5.260046      1.432990      8.871577
  C      -6.490640      1.027436      8.493504
  C      -6.820204     -0.171332      7.731147
  N      -5.980699     -1.212821      7.776788
  C      -6.304632     -2.305430      7.047135
  N      -7.386831     -2.509129      6.318992
  C      -8.274806     -1.470306      6.269722
  C      -9.457642     -1.616613      5.504264
  C     -10.355495     -0.574449      5.407429
  C     -10.101679      0.652683      6.060347
  C      -8.960043      0.818909      6.817706
  C      -8.029664     -0.240410      6.957347
  H      -3.400728      6.362385      6.814216
  H      -3.953326      6.223082      8.510132
  H      -4.773325      3.938655      8.135069
  H      -6.128739      5.172599      5.973247
  H      -3.627282      0.375716      5.796635
  H      -7.343095     -0.349452      3.230821
  H      -9.206306      1.061081      2.345463
  H      -9.333141      3.476460      2.967076
  H      -7.621121      4.464221      4.459131
  H      -1.371401      2.472732      3.370960
  H      -3.010044      2.134272      3.864454
  H      -1.025187     -0.175203      4.114127
  H      -2.406857     -1.377433      2.634455
  H      -4.665110      3.072115      0.661709
  H      -7.527409     -0.312880     -0.521321
  H      -7.773126     -2.710476      0.147116
  H      -6.147113     -3.735638      1.732698
  H      -4.263196     -2.411361      2.621337
  H      -3.694081      0.182839      9.509818
  H      -4.023263      0.038899      7.807073
  H      -5.195651      2.364479      9.442500
  H      -7.325580      1.679810      8.753919
  H      -5.577288     -3.123618      7.082537
  H      -9.619986     -2.566865      4.993462
  H     -11.261076     -0.688509      4.808806
  H     -10.804588      1.479437      5.950018
  H      -8.764271      1.781760      7.288614
  N      -2.281072      4.278740      5.358492
  N      -2.202204      4.877153      4.313459
  H      -1.279074      5.354579      4.166803
92
Coordinates from ORCA-job orca E -6254.834780412118
  N      -2.411619      4.856010      7.912983
  Mo     -2.651789      3.115339      6.880194
  N      -2.858794      1.749181      8.386504
  C      -1.692686      1.463091      9.211292
  C      -0.735268      2.638975      9.180464
  N      -0.572723      3.102262      7.777746
  C      -0.041459      4.488220      7.719319
  C      -1.131459      5.470500      8.160190
  C       0.267067      2.154624      6.991272
  C      -0.157907      2.159432      5.539313
  N      -1.593762      1.959784      5.431012
  H      -1.017744      6.417856      7.596323
  H      -1.020951      5.733271      9.232429
  H       0.237844      4.676447      6.675274
  H       0.868766      4.566625      8.339064
  H       0.385619      1.353454      5.010303
  H       0.152796      3.101757      5.031695
  H       0.105435      1.151193      7.404949
  H       1.333204      2.409351      7.113884
  H      -1.983806      1.285658     10.263735
  H      -1.187326      0.529759      8.880252
  H      -1.166381      3.472474      9.747759
  H       0.247766      2.383330      9.612736
  C      -3.596963      5.620941      7.631375
  C      -4.419275      4.413946      7.227412
  C      -5.412726      4.338992      6.148442
  C      -5.463636      3.115951      5.552167
  N      -4.395595      2.255042      5.894216
  C      -4.457659      0.964348      5.491923
  N      -5.384953      0.389047      4.762121
  C      -6.409367      1.206788      4.308564
  C      -7.400342      0.649759      3.478292
  C      -8.433468      1.434076      2.984987
  C      -8.506933      2.793400      3.321238
  C      -7.547807      3.355194      4.158898
  C      -6.488382      2.581290      4.659817
  C      -1.968169      1.800677      4.027832
  C      -1.814692      0.373646      3.593350
  C      -2.597524     -0.304845      2.728770
  C      -3.703623      0.249547      1.953131
  N      -3.685661      1.553565      1.660886
  C      -4.686477      2.036254      0.885431
  N      -5.670725      1.364638      0.318255
  C      -5.733778      0.033321      0.624817
  C      -6.803141     -0.738181      0.107392
  C      -6.938061     -2.063635      0.464501
  C      -6.013719     -2.666527      1.349252
  C      -4.949541     -1.942515      1.848352
  C      -4.773664     -0.585766      1.484350
  C      -3.931168      0.780662      8.630955
  C      -5.246954      1.431763      8.911792
  C      -6.481994      1.037039      8.536684
  C      -6.820564     -0.158189      7.771407
  N      -5.994166     -1.209714      7.825354
  C      -6.331668     -2.303693      7.103542
  N      -7.419244     -2.500761      6.381495
  C      -8.291708     -1.449794      6.320841
  C      -9.477400     -1.586469      5.557822
  C     -10.355133     -0.529137      5.444201
  C     -10.077689      0.703865      6.076499
  C      -8.934849      0.859938      6.833997
  C      -8.026317     -0.215385      6.992442
  H      -3.451612      6.341789      6.798777
  H      -3.983377      6.196548      8.500804
  H      -4.792505      3.910763      8.138043
  H      -6.158181      5.116768      5.974452
  H      -3.611328      0.344920      5.796519
  H      -7.328748     -0.411765      3.238614
  H      -9.189378      0.989918      2.334852
  H      -9.317872      3.411288      2.931747
  H      -7.612626      4.412276      4.423257
  H      -1.356678      2.465391      3.376023
  H      -2.997739      2.129933      3.860882
  H      -1.024761     -0.190722      4.099885
  H      -2.407624     -1.372569      2.605200
  H      -4.650628      3.113703      0.694066
  H      -7.518866     -0.242484     -0.549951
  H      -7.772609     -2.650705      0.076791
  H      -6.150435     -3.707737      1.645109
  H      -4.263045     -2.405710      2.556794
  H      -3.673116      0.172740      9.520508
  H      -4.028940      0.040992      7.822517
  H      -5.171831      2.358239      9.489857
  H      -7.312867      1.691772      8.805018
  H      -5.612875     -3.129249      7.141710
  H      -9.656160     -2.540685      5.060103
  H     -11.262046     -0.635204      4.846147
  H     -10.763537      1.542549      5.949991
  H      -8.720079      1.826057      7.290064
  N      -2.285272      4.260132      5.352404
  N      -2.194727      4.860547      4.309793
  H      -1.258421      5.310115      4.158524
92
Coordinates from ORCA-job orca E -6254.834926482068
  N      -2.431401      4.844538      7.904587
  Mo     -2.658125      3.099051      6.879736
  N      -2.850077      1.736172      8.388070
  C      -1.684799      1.466865      9.220555
  C      -0.735156      2.648784      9.179892
  N      -0.579899      3.106397      7.774226
  C      -0.058913      4.496403      7.709382
  C      -1.156617      5.472377      8.145691
  C       0.263184      2.161422      6.987579
  C      -0.162652      2.161772      5.535219
  N      -1.596583      1.950325      5.425366
  H      -1.052273      6.417510      7.576285
  H      -1.047880      5.742080      9.216349
  H       0.219864      4.681384      6.664690
  H       0.850233      4.584709      8.329295
  H       0.388245      1.360132      5.007024
  H       0.141121      3.106442      5.027456
  H       0.106154      1.157978      7.403171
  H       1.328403      2.420869      7.108388
  H      -1.977283      1.297543     10.273774
  H      -1.172001      0.534006      8.899784
  H      -1.169416      3.482691      9.744114
  H       0.251035      2.401913      9.610092
  C      -3.629343      5.593318      7.637821
  C      -4.439693      4.375246      7.239820
  C      -5.429896      4.295228      6.156423
  C      -5.463665      3.077453      5.549580
  N      -4.387818      2.225044      5.890070
  C      -4.441246      0.933583      5.488820
  N      -5.365894      0.350923      4.761257
  C      -6.392895      1.162849      4.302511
  C      -7.379599      0.600054      3.470926
  C      -8.411484      1.380161      2.968343
  C      -8.487498      2.741716      3.294648
  C      -7.533904      3.309053      4.134862
  C      -6.478084      2.538422      4.647891
  C      -1.970293      1.800482      4.021065
  C      -1.806349      0.379392      3.570668
  C      -2.585421     -0.294940      2.699367
  C      -3.701387      0.258437      1.937644
  N      -3.702713      1.568314      1.671517
  C      -4.714948      2.053222      0.912584
  N      -5.694408      1.379965      0.338794
  C      -5.737664      0.042143      0.618938
  C      -6.800597     -0.732694      0.093117
  C      -6.916098     -2.066651      0.424475
  C      -5.977142     -2.675161      1.289831
  C      -4.918298     -1.947874      1.795336
  C      -4.763105     -0.581576      1.458683
  C      -3.921091      0.767113      8.639219
  C      -5.228673      1.422789      8.949634
  C      -6.469722      1.045599      8.576293
  C      -6.823083     -0.139797      7.800592
  N      -6.017386     -1.207076      7.858381
  C      -6.375532     -2.296224      7.138807
  N      -7.469805     -2.476009      6.422285
  C      -8.319819     -1.407434      6.355752
  C      -9.509813     -1.523217      5.595845
  C     -10.360213     -0.445071      5.470990
  C     -10.050298      0.788266      6.087708
  C      -8.904376      0.923617      6.844371
  C      -8.025206     -0.173705      7.016225
  H      -3.504579      6.319194      6.806174
  H      -4.014632      6.160019      8.513515
  H      -4.815292      3.876853      8.152540
  H      -6.189772      5.061400      5.992963
  H      -3.590609      0.320290      5.794611
  H      -7.305728     -0.462728      3.237239
  H      -9.163336      0.931290      2.316705
  H      -9.295652      3.356858      2.895158
  H      -7.600120      4.367906      4.391661
  H      -1.365677      2.476567      3.374490
  H      -3.002716      2.123602      3.858297
  H      -1.010427     -0.184357      4.068430
  H      -2.385366     -1.359105      2.560943
  H      -4.694578      3.134722      0.742494
  H      -7.527317     -0.232889     -0.548882
  H      -7.745897     -2.656635      0.031035
  H      -6.098598     -3.723600      1.566184
  H      -4.219298     -2.417245      2.487303
  H      -3.648487      0.144285      9.513526
  H      -4.037135      0.042997      7.820135
  H      -5.139085      2.339763      9.540876
  H      -7.294670      1.702569      8.857745
  H      -5.671594     -3.134463      7.176933
  H      -9.712083     -2.477397      5.107179
  H     -11.269971     -0.534584      4.874574
  H     -10.713636      1.643097      5.949602
  H      -8.663089      1.888628      7.289648
  N      -2.289294      4.255360      5.361906
  N      -2.189857      4.876141      4.332295
  H      -1.250007      5.322417      4.192898
92
Coordinates from ORCA-job orca E -6254.835053408404
  N      -2.445311      4.841365      7.887417
  Mo     -2.661130      3.087229      6.877868
  N      -2.847153      1.733172      8.392844
  C      -1.686803      1.484138      9.238860
  C      -0.740672      2.668891      9.185257
  N      -0.587827      3.111677      7.774590
  C      -0.071237      4.502940      7.695278
  C      -1.174314      5.480260      8.117339
  C       0.256508      2.159593      6.997082
  C      -0.163886      2.149499      5.542559
  N      -1.597050      1.935219      5.426135
  H      -1.075772      6.417097      7.533113
  H      -1.066986      5.767537      9.183503
  H       0.211080      4.676733      6.649716
  H       0.835145      4.601730      8.317508
  H       0.391732      1.345733      5.022235
  H       0.141662      3.091416      5.030452
  H       0.095888      1.159548      7.419723
  H       1.321787      2.417768      7.120000
  H      -1.986080      1.330916     10.292566
  H      -1.167673      0.548332      8.937360
  H      -1.175710      3.507835      9.741298
  H       0.246751      2.429190      9.616604
  C      -3.654907      5.573974      7.635193
  C      -4.455835      4.345635      7.245455
  C      -5.443528      4.258819      6.159345
  C      -5.461393      3.046041      5.542455
  N      -4.379557      2.200635      5.881728
  C      -4.429008      0.906625      5.487891
  N      -5.354692      0.316686      4.767352
  C      -6.380854      1.124967      4.299762
  C      -7.365876      0.556580      3.469859
  C      -8.391456      1.335169      2.952048
  C      -8.461411      2.701691      3.258255
  C      -7.511175      3.274444      4.098521
  C      -6.465274      2.503965      4.631091
  C      -1.967693      1.795261      4.019608
  C      -1.805618      0.378904      3.554250
  C      -2.585530     -0.285771      2.675569
  C      -3.705961      0.273758      1.924665
  N      -3.716515      1.588310      1.681135
  C      -4.734692      2.080752      0.935076
  N      -5.712710      1.411927      0.353689
  C      -5.746917      0.069393      0.610760
  C      -6.808036     -0.701642      0.075542
  C      -6.914983     -2.041933      0.382939
  C      -5.967648     -2.661077      1.231528
  C      -4.910106     -1.937423      1.744746
  C      -4.764375     -0.563908      1.433995
  C      -3.914523      0.761078      8.651890
  C      -5.217378      1.416323      8.986397
  C      -6.461486      1.048595      8.613673
  C      -6.822196     -0.132439      7.833272
  N      -6.028445     -1.208342      7.896813
  C      -6.398453     -2.297139      7.182410
  N      -7.496275     -2.468772      6.469023
  C      -8.331435     -1.389460      6.392684
  C      -9.522635     -1.494209      5.632890
  C     -10.354161     -0.403046      5.494655
  C     -10.024131      0.832121      6.097435
  C      -8.877596      0.956716      6.855022
  C      -8.019161     -0.154114      7.041944
  H      -3.551658      6.303421      6.803500
  H      -4.037198      6.133567      8.516738
  H      -4.830083      3.850769      8.159764
  H      -6.215847      5.014261      6.003621
  H      -3.575379      0.298135      5.796150
  H      -7.293989     -0.508963      3.247094
  H      -9.140927      0.881787      2.300814
  H      -9.261584      3.316418      2.842437
  H      -7.572031      4.337230      4.339995
  H      -1.361809      2.476276      3.379445
  H      -2.999251      2.121645      3.857095
  H      -1.008793     -0.190528      4.044111
  H      -2.383872     -1.347968      2.524884
  H      -4.721115      3.165229      0.783458
  H      -7.540128     -0.193785     -0.553899
  H      -7.743630     -2.629169     -0.016992
  H      -6.081818     -3.715023      1.489474
  H      -4.203349     -2.417572      2.421199
  H      -3.627104      0.127939      9.513577
  H      -4.043859      0.049680      7.824270
  H      -5.119842      2.325156      9.588746
  H      -7.284329      1.704379      8.904309
  H      -5.704343     -3.143246      7.225181
  H      -9.739334     -2.449859      5.153414
  H     -11.264335     -0.483646      4.897608
  H     -10.672402      1.696419      5.947128
  H      -8.620266      1.921805      7.291337
  N      -2.289912      4.246230      5.364253
  N      -2.174435      4.876860      4.342662
  H      -1.224499      5.302913      4.208751
92
Coordinates from ORCA-job orca E -6254.835150069105
  N      -2.466408      4.832533      7.875098
  Mo     -2.669076      3.070992      6.876702
  N      -2.837672      1.722545      8.395231
  C      -1.680691      1.493273      9.250727
  C      -0.743115      2.683905      9.185812
  N      -0.596094      3.117592      7.771582
  C      -0.089787      4.512305      7.682099
  C      -1.200568      5.485068      8.096219
  C       0.251774      2.164744      6.998957
  C      -0.167360      2.145823      5.543938
  N      -1.599499      1.923336      5.424381
  H      -1.112133      6.417058      7.502808
  H      -1.095023      5.783320      9.159449
  H       0.191715      4.679970      6.635315
  H       0.815757      4.621832      8.303538
  H       0.393873      1.343194      5.027747
  H       0.134588      3.087485      5.029224
  H       0.094541      1.166579      7.427285
  H       1.316173      2.427307      7.120336
  H      -1.984200      1.351085     10.304716
  H      -1.153922      0.557109      8.963667
  H      -1.181683      3.524671      9.736310
  H       0.246786      2.453786      9.616682
  C      -3.687437      5.548862      7.635054
  C      -4.477685      4.308678      7.257441
  C      -5.469727      4.211763      6.174393
  C      -5.472357      3.004001      5.548659
  N      -4.379459      2.169854      5.880894
  C      -4.417462      0.875991      5.485232
  N      -5.339926      0.277817      4.767212
  C      -6.373603      1.077373      4.301178
  C      -7.353594      0.501851      3.470237
  C      -8.385466      1.272531      2.953023
  C      -8.465507      2.638617      3.258453
  C      -7.519840      3.218576      4.099125
  C      -6.469838      2.455472      4.633651
  C      -1.966964      1.789598      4.016247
  C      -1.798035      0.377909      3.540171
  C      -2.571388     -0.280388      2.651131
  C      -3.692729      0.282467      1.903327
  N      -3.710428      1.599875      1.675833
  C      -4.731113      2.095678      0.935338
  N      -5.705026      1.428729      0.345067
  C      -5.730656      0.082623      0.583997
  C      -6.785507     -0.688301      0.036421
  C      -6.882142     -2.033873      0.323149
  C      -5.930791     -2.658594      1.163092
  C      -4.879898     -1.934488      1.689205
  C      -4.744543     -0.555330      1.399357
  C      -3.902037      0.747914      8.657970
  C      -5.195134      1.406540      9.024242
  C      -6.445310      1.055445      8.658251
  C      -6.823372     -0.113553      7.867731
  N      -6.047604     -1.202522      7.925314
  C      -6.439027     -2.282871      7.209401
  N      -7.542634     -2.433484      6.500011
  C      -8.356765     -1.338052      6.425434
  C      -9.551017     -1.418355      5.667653
  C     -10.358915     -0.309479      5.529178
  C     -10.001547      0.919370      6.129297
  C      -8.852031      1.020215      6.885946
  C      -8.018788     -0.109427      7.074370
  H      -3.603400      6.278222      6.801114
  H      -4.066873      6.104447      8.520227
  H      -4.848862      3.819315      8.175680
  H      -6.256118      4.954947      6.029234
  H      -3.556083      0.276053      5.788545
  H      -7.271384     -0.562353      3.243518
  H      -9.130635      0.813734      2.300689
  H      -9.268916      3.247659      2.840550
  H      -7.587068      4.281432      4.338724
  H      -1.362785      2.476741      3.381234
  H      -2.999508      2.112678      3.853757
  H      -1.000638     -0.192722      4.027731
  H      -2.364929     -1.339973      2.489824
  H      -4.723941      3.181993      0.797098
  H      -7.519893     -0.176776     -0.587305
  H      -7.705399     -2.621600     -0.087080
  H      -6.036189     -3.717477      1.404134
  H      -4.169292     -2.419751      2.357983
  H      -3.600813      0.096909      9.500774
  H      -4.051059      0.055852      7.817112
  H      -5.083068      2.304678      9.639738
  H      -7.261598      1.712126      8.965081
  H      -5.760078     -3.141334      7.248074
  H      -9.789067     -2.369546      5.189451
  H     -11.271532     -0.371061      4.933589
  H     -10.630695      1.797356      5.977089
  H      -8.570966      1.979796      7.319810
  N      -2.300932      4.237135      5.367581
  N      -2.180455      4.875478      4.351428
  H      -1.218299      5.268772      4.205104
92
Coordinates from ORCA-job orca E -6254.835255739308
  N      -2.474632      4.837846      7.850067
  Mo     -2.676680      3.064745      6.871429
  N      -2.836519      1.727788      8.398791
  C      -1.692881      1.527373      9.277341
  C      -0.756055      2.716351      9.192923
  N      -0.607623      3.123485      7.771250
  C      -0.098345      4.515310      7.657844
  C      -1.209531      5.497779      8.051036
  C       0.237261      2.152840      7.017826
  C      -0.173355      2.116604      5.560591
  N      -1.606280      1.901287      5.432280
  H      -1.124799      6.414680      7.433762
  H      -1.102231      5.822942      9.105988
  H       0.186815      4.663318      6.609087
  H       0.805640      4.633724      8.279695
  H       0.387291      1.304511      5.058573
  H       0.138491      3.050097      5.036910
  H       0.069311      1.162713      7.460487
  H       1.303109      2.408449      7.141093
  H      -2.012026      1.413656     10.330321
  H      -1.160931      0.584166      9.024563
  H      -1.191859      3.568165      9.728257
  H       0.233172      2.491930      9.628264
  C      -3.704154      5.542726      7.627967
  C      -4.492945      4.295454      7.267438
  C      -5.492678      4.192625      6.192422
  C      -5.485311      2.992597      5.553291
  N      -4.387248      2.161789      5.876371
  C      -4.426085      0.867893      5.480694
  N      -5.352139      0.269564      4.767371
  C      -6.383519      1.070407      4.298864
  C      -7.361568      0.497786      3.463801
  C      -8.387021      1.272432      2.939358
  C      -8.460447      2.640286      3.238374
  C      -7.516557      3.217625      4.082981
  C      -6.476850      2.449193      4.629058
  C      -1.964692      1.772282      4.020940
  C      -1.802252      0.361771      3.539850
  C      -2.572024     -0.286322      2.640272
  C      -3.689424      0.285754      1.892263
  N      -3.706382      1.605785      1.679861
  C      -4.727010      2.110249      0.944632
  N      -5.701573      1.450725      0.347526
  C      -5.727112      0.101846      0.569867
  C      -6.782701     -0.662028      0.013669
  C      -6.878449     -2.011224      0.282313
  C      -5.925746     -2.646959      1.112378
  C      -4.875174     -1.929306      1.647785
  C      -4.740720     -0.545971      1.377060
  C      -3.890385      0.742099      8.663001
  C      -5.181005      1.391051      9.057961
  C      -6.431801      1.040298      8.695227
  C      -6.811032     -0.122721      7.895888
  N      -6.040163     -1.215056      7.951702
  C      -6.436759     -2.293057      7.235088
  N      -7.538838     -2.436131      6.521749
  C      -8.346174     -1.335736      6.445742
  C      -9.538171     -1.407357      5.684005
  C     -10.340563     -0.293951      5.548170
  C      -9.979846      0.930875      6.154350
  C      -8.831384      1.023893      6.913962
  C      -8.004347     -0.110526      7.099575
  H      -3.640178      6.270733      6.791037
  H      -4.072468      6.097029      8.518551
  H      -4.854699      3.808583      8.189720
  H      -6.287010      4.929257      6.055968
  H      -3.563060      0.268327      5.780044
  H      -7.279940     -0.565935      3.233964
  H      -9.129984      0.815845      2.282992
  H      -9.255406      3.253180      2.810128
  H      -7.575838      4.282540      4.315711
  H      -1.349941      2.455191      3.391686
  H      -2.993465      2.103247      3.850875
  H      -1.009966     -0.215290      4.028311
  H      -2.368361     -1.345069      2.471153
  H      -4.719551      3.197987      0.818345
  H      -7.516968     -0.142345     -0.603363
  H      -7.701802     -2.593829     -0.135028
  H      -6.029596     -3.709112      1.339343
  H      -4.162833     -2.424998      2.306835
  H      -3.570657      0.074546      9.485026
  H      -4.052383      0.072517      7.807054
  H      -5.066877      2.282750      9.682321
  H      -7.250999      1.688555      9.012380
  H      -5.763718     -3.155990      7.276189
  H      -9.780114     -2.355546      5.201808
  H     -11.251933     -0.348661      4.950013
  H     -10.605463      1.811661      6.003824
  H      -8.544973      1.979974      7.352421
  N      -2.302402      4.225051      5.360608
  N      -2.158061      4.857583      4.344396
  H      -1.186246      5.229081      4.206482
92
Coordinates from ORCA-job orca E -6254.835337320198
  N      -2.476666      4.836646      7.851952
  Mo     -2.679597      3.058039      6.875659
  N      -2.838561      1.731713      8.409245
  C      -1.700422      1.545239      9.299785
  C      -0.757721      2.730142      9.197663
  N      -0.612186      3.122445      7.771065
  C      -0.100079      4.511368      7.643729
  C      -1.209593      5.500015      8.028502
  C       0.226533      2.142696      7.021583
  C      -0.184304      2.099684      5.564168
  N      -1.617808      1.887710      5.436052
  H      -1.130306      6.405773      7.393928
  H      -1.093765      5.844693      9.076108
  H       0.185304      4.649101      6.593698
  H       0.804554      4.634233      8.263798
  H       0.374013      1.283666      5.066079
  H       0.130928      3.029387      5.035303
  H       0.053874      1.156117      7.470257
  H       1.293867      2.393304      7.142825
  H      -2.027580      1.454380     10.352748
  H      -1.171470      0.594474      9.070702
  H      -1.188907      3.589158      9.725152
  H       0.232558      2.507929      9.631815
  C      -3.706678      5.538852      7.623575
  C      -4.495199      4.289604      7.268701
  C      -5.491664      4.184454      6.189957
  C      -5.478969      2.986624      5.548561
  N      -4.382490      2.153915      5.876149
  C      -4.425859      0.858400      5.484977
  N      -5.353205      0.260661      4.772735
  C      -6.377541      1.064707      4.293919
  C      -7.351838      0.493715      3.453745
  C      -8.368631      1.271955      2.917248
  C      -8.437124      2.641065      3.210542
  C      -7.496815      3.216695      4.060600
  C      -6.465919      2.445014      4.617905
  C      -1.977132      1.766957      4.024257
  C      -1.815402      0.359952      3.534014
  C      -2.586675     -0.283146      2.632156
  C      -3.705522      0.293093      1.889666
  N      -3.727894      1.615189      1.692165
  C      -4.749105      2.123532      0.960351
  N      -5.719207      1.466801      0.353294
  C      -5.739655      0.115372      0.560317
  C      -6.790509     -0.646493     -0.007383
  C      -6.880857     -1.999176      0.244763
  C      -5.927614     -2.640544      1.069830
  C      -4.881932     -1.924391      1.616943
  C      -4.752836     -0.537229      1.363137
  C      -3.891630      0.746135      8.679099
  C      -5.180134      1.396180      9.079207
  C      -6.430183      1.044607      8.715472
  C      -6.806247     -0.120881      7.918058
  N      -6.034721     -1.212250      7.981516
  C      -6.428803     -2.294483      7.269811
  N      -7.527562     -2.441362      6.552430
  C      -8.334694     -1.341588      6.467359
  C      -9.523173     -1.417716      5.700789
  C     -10.326670     -0.306232      5.557493
  C      -9.970297      0.921590      6.160197
  C      -8.825546      1.019105      6.924962
  C      -7.997176     -0.113106      7.117714
  H      -3.641153      6.262089      6.782751
  H      -4.076440      6.098434      8.510284
  H      -4.863072      3.810829      8.193461
  H      -6.291266      4.915960      6.056031
  H      -3.566292      0.256073      5.788638
  H      -7.272835     -0.570939      3.228396
  H      -9.108904      0.816620      2.256942
  H      -9.225572      3.256567      2.774045
  H      -7.551404      4.283061      4.287931
  H      -1.361691      2.453809      3.399290
  H      -3.005904      2.099733      3.857637
  H      -1.021682     -0.219647      4.017166
  H      -2.382378     -1.340361      2.455037
  H      -4.745708      3.212581      0.846123
  H      -7.525596     -0.122700     -0.619968
  H      -7.700456     -2.580493     -0.181662
  H      -6.026244     -3.706193      1.282196
  H      -4.169692     -2.424666      2.272526
  H      -3.567410      0.076276      9.497271
  H      -4.059185      0.080640      7.821851
  H      -5.065969      2.288541      9.702732
  H      -7.251223      1.691323      9.031665
  H      -5.757281     -3.158129      7.320559
  H      -9.761732     -2.367914      5.220874
  H     -11.234629     -0.364118      4.954511
  H     -10.597114      1.800481      6.003947
  H      -8.542570      1.977374      7.361055
  N      -2.293141      4.225433      5.376926
  N      -2.132070      4.871291      4.371062
  H      -1.148746      5.211835      4.232673
92
Coordinates from ORCA-job orca E -6254.835420465715
  N      -2.487807      4.833274      7.842982
  Mo     -2.685310      3.048401      6.873634
  N      -2.833064      1.729883      8.411921
  C      -1.704663      1.564829      9.318533
  C      -0.761926      2.748720      9.200437
  N      -0.619509      3.124863      7.769371
  C      -0.109804      4.512579      7.626659
  C      -1.222115      5.504415      7.997835
  C       0.217012      2.136803      7.028707
  C      -0.189247      2.085732      5.570258
  N      -1.622627      1.875993      5.436866
  H      -1.150045      6.397444      7.344140
  H      -1.102048      5.871345      9.037218
  H       0.177336      4.639524      6.575782
  H       0.793590      4.644320      8.246720
  H       0.369320      1.265582      5.079284
  H       0.130623      3.011252      5.036583
  H       0.039258      1.154202      7.484359
  H       1.285171      2.383902      7.150973
  H      -2.043701      1.497440     10.369758
  H      -1.173790      0.609034      9.117033
  H      -1.191280      3.613911      9.719088
  H       0.229330      2.531702      9.634938
  C      -3.723660      5.525931      7.618361
  C      -4.507738      4.270237      7.275801
  C      -5.509168      4.158234      6.202199
  C      -5.488916      2.964973      5.553753
  N      -4.386393      2.136234      5.873255
  C      -4.427730      0.841561      5.477228
  N      -5.355389      0.242929      4.765878
  C      -6.382671      1.045687      4.290841
  C      -7.355832      0.475286      3.449107
  C      -8.377450      1.252218      2.919355
  C      -8.452252      2.618708      3.222128
  C      -7.511993      3.193755      4.072821
  C      -6.476079      2.423703      4.622682
  C      -1.976862      1.759164      4.023764
  C      -1.812959      0.354435      3.528071
  C      -2.582220     -0.285957      2.622438
  C      -3.699124      0.292869      1.879656
  N      -3.724708      1.616170      1.692765
  C      -4.744667      2.127859      0.962026
  N      -5.710919      1.473902      0.346142
  C      -5.727334      0.120367      0.539932
  C      -6.772194     -0.639523     -0.040958
  C      -6.857501     -1.995445      0.194891
  C      -5.905130     -2.641846      1.016837
  C      -4.865416     -1.927187      1.577416
  C      -4.741438     -0.536512      1.340541
  C      -3.882147      0.739662      8.681659
  C      -5.164078      1.387528      9.106287
  C      -6.417900      1.043495      8.748487
  C      -6.802284     -0.114087      7.943300
  N      -6.037251     -1.210334      7.999140
  C      -6.439595     -2.286396      7.282318
  N      -7.539719     -2.421695      6.565048
  C      -8.338090     -1.315230      6.484713
  C      -9.525047     -1.377924      5.714648
  C     -10.319030     -0.259411      5.574472
  C      -9.954114      0.962621      6.183749
  C      -8.811301      1.046735      6.952952
  C      -7.992429     -0.092921      7.142109
  H      -3.666724      6.244651      6.773086
  H      -4.091331      6.088458      8.504099
  H      -4.870296      3.795871      8.204977
  H      -6.317967      4.881160      6.077001
  H      -3.566353      0.239998      5.777234
  H      -7.272367     -0.587562      3.217850
  H      -9.117483      0.797319      2.258446
  H      -9.245772      3.232869      2.792952
  H      -7.570839      4.258479      4.306755
  H      -1.358437      2.448158      3.403420
  H      -3.004956      2.092535      3.854975
  H      -1.020478     -0.226755      4.011352
  H      -2.377185     -1.342361      2.441493
  H      -4.744473      3.217914      0.858791
  H      -7.507246     -0.111870     -0.650326
  H      -7.672573     -2.575473     -0.241844
  H      -5.998483     -3.710760      1.214433
  H      -4.154755     -2.432079      2.231193
  H      -3.547089      0.056314      9.484037
  H      -4.061450      0.089483      7.815897
  H      -5.042059      2.273410      9.737562
  H      -7.235037      1.689656      9.076343
  H      -5.775353     -3.155895      7.330035
  H      -9.769492     -2.323300      5.228270
  H     -11.224679     -0.306397      4.967115
  H     -10.573303      1.847307      6.029807
  H      -8.521837      2.000694      7.394341
  N      -2.293849      4.220438      5.380701
  N      -2.114373      4.871377      4.381242
  H      -1.127525      5.208690      4.259866
92
Coordinates from ORCA-job orca E -6254.835492998980
  N      -2.490311      4.836166      7.839492
  Mo     -2.692088      3.047246      6.870945
  N      -2.831937      1.736528      8.414117
  C      -1.716267      1.587534      9.337350
  C      -0.768477      2.764817      9.205183
  N      -0.625961      3.124630      7.770531
  C      -0.111926      4.508924      7.615266
  C      -1.222537      5.508639      7.972451
  C       0.204711      2.125223      7.039864
  C      -0.195895      2.070469      5.580124
  N      -1.630184      1.870429      5.439892
  H      -1.153386      6.388136      7.299936
  H      -1.096482      5.896967      9.003132
  H       0.179176      4.625460      6.564272
  H       0.790167      4.644101      8.236515
  H       0.358872      1.243906      5.095620
  H       0.133227      2.990965      5.043445
  H       0.016494      1.147187      7.501359
  H       1.274685      2.363839      7.164301
  H      -2.068627      1.543534     10.385634
  H      -1.188210      0.625184      9.162162
  H      -1.191687      3.638150      9.714790
  H       0.222087      2.547204      9.640798
  C      -3.725192      5.530053      7.609047
  C      -4.512830      4.274307      7.277771
  C      -5.519827      4.161781      6.209392
  C      -5.501920      2.970662      5.557818
  N      -4.397469      2.142015      5.870292
  C      -4.440612      0.848964      5.467980
  N      -5.368207      0.253800      4.753938
  C      -6.396917      1.058559      4.284500
  C      -7.368520      0.493205      3.437742
  C      -8.393986      1.271606      2.917453
  C      -8.474875      2.633968      3.236372
  C      -7.534979      3.204140      4.090842
  C      -6.493497      2.433145      4.628966
  C      -1.977773      1.753440      4.025268
  C      -1.814834      0.347085      3.532258
  C      -2.582614     -0.293928      2.625761
  C      -3.694881      0.285915      1.877181
  N      -3.715618      1.608555      1.686876
  C      -4.733100      2.122333      0.954530
  N      -5.701047      1.470472      0.339196
  C      -5.721188      0.116899      0.534061
  C      -6.766506     -0.640745     -0.048569
  C      -6.854853     -1.996635      0.187007
  C      -5.905398     -2.644759      1.010742
  C      -4.865197     -1.932256      1.573412
  C      -4.738231     -0.541861      1.336936
  C      -3.875120      0.738360      8.677402
  C      -5.156914      1.375681      9.118178
  C      -6.410863      1.028572      8.762825
  C      -6.791140     -0.122553      7.945944
  N      -6.018627     -1.214111      7.986950
  C      -6.415153     -2.284369      7.257802
  N      -7.514743     -2.417883      6.539706
  C      -8.320514     -1.315681      6.474244
  C      -9.507088     -1.376843      5.703566
  C     -10.309030     -0.262354      5.577622
  C      -9.952626      0.954044      6.202922
  C      -8.810243      1.036210      6.972805
  C      -7.982723     -0.099598      7.146940
  H      -3.664530      6.240136      6.756829
  H      -4.091585      6.102254      8.489061
  H      -4.871908      3.806017      8.211594
  H      -6.330134      4.883827      6.089225
  H      -3.579815      0.245020      5.764709
  H      -7.282376     -0.567376      3.197370
  H      -9.133222      0.820768      2.252845
  H      -9.273301      3.248907      2.817496
  H      -7.598714      4.265776      4.336978
  H      -1.353820      2.439599      3.407187
  H      -3.004223      2.089133      3.851719
  H      -1.026285     -0.235146      4.020603
  H      -2.380618     -1.351644      2.448639
  H      -4.729344      3.212351      0.850316
  H      -7.499888     -0.111660     -0.658749
  H      -7.670311     -2.575055     -0.251143
  H      -6.000863     -3.713623      1.207518
  H      -4.157373     -2.438559      2.229330
  H      -3.530742      0.043723      9.466179
  H      -4.057422      0.100627      7.803393
  H      -5.036223      2.256785      9.756271
  H      -7.230039      1.667060      9.100427
  H      -5.744990     -3.149896      7.293842
  H      -9.744923     -2.317276      5.204536
  H     -11.214063     -0.307631      4.969238
  H     -10.578043      1.836363      6.060947
  H      -8.527821      1.986604      7.426233
  N      -2.285638      4.219972      5.382111
  N      -2.064336      4.862472      4.385977
  H      -1.065837      5.172309      4.288462
92
Coordinates from ORCA-job orca E -6254.835552607654
  N      -2.490873      4.833872      7.843105
  Mo     -2.692076      3.045514      6.870198
  N      -2.830310      1.737904      8.416270
  C      -1.718155      1.592574      9.344366
  C      -0.766136      2.766710      9.206309
  N      -0.625392      3.122929      7.770668
  C      -0.111230      4.506728      7.612526
  C      -1.222990      5.508404      7.963121
  C       0.202971      2.121332      7.040945
  C      -0.195898      2.068314      5.580653
  N      -1.630230      1.871205      5.438461
  H      -1.156254      6.380781      7.280845
  H      -1.092914      5.908470      8.988778
  H       0.184185      4.620815      6.562518
  H       0.788607      4.644770      8.236428
  H       0.357899      1.240752      5.096695
  H       0.135568      2.987911      5.043793
  H       0.010295      1.143762      7.501521
  H       1.273715      2.355822      7.167102
  H      -2.074447      1.558396     10.391797
  H      -1.193426      0.627103      9.177729
  H      -1.185333      3.642538      9.714777
  H       0.224721      2.547032      9.640165
  C      -3.725235      5.527944      7.604942
  C      -4.512665      4.272029      7.275921
  C      -5.519087      4.156977      6.207510
  C      -5.500608      2.963099      5.559656
  N      -4.395793      2.136501      5.875305
  C      -4.435405      0.842991      5.472806
  N      -5.359259      0.245657      4.756375
  C      -6.390759      1.047574      4.287136
  C      -7.360691      0.478877      3.440770
  C      -8.389033      1.253743      2.921061
  C      -8.474987      2.615538      3.241266
  C      -7.537600      3.188533      4.096449
  C      -6.491863      2.421576      4.632579
  C      -1.977137      1.756349      4.023696
  C      -1.814006      0.350966      3.527419
  C      -2.583340     -0.289265      2.621398
  C      -3.696117      0.291421      1.874922
  N      -3.718971      1.614876      1.690313
  C      -4.736986      2.131111      0.960871
  N      -5.703627      1.480726      0.341838
  C      -5.721222      0.126108      0.529568
  C      -6.764831     -0.629949     -0.057989
  C      -6.851226     -1.987424      0.169844
  C      -5.901228     -2.638275      0.990701
  C      -4.862901     -1.927183      1.558604
  C      -4.737838     -0.535428      1.329931
  C      -3.874766      0.740756      8.677139
  C      -5.156464      1.381545      9.112054
  C      -6.411913      1.036403      8.758608
  C      -6.795526     -0.118297      7.948664
  N      -6.026488     -1.212158      7.995922
  C      -6.426913     -2.285576      7.273234
  N      -7.528008     -2.420174      6.557705
  C      -8.330542     -1.315893      6.486690
  C      -9.518253     -1.378190      5.717569
  C     -10.316065     -0.261689      5.583906
  C      -9.954903      0.957330      6.201547
  C      -8.812035      1.040158      6.970392
  C      -7.987917     -0.097029      7.151331
  H      -3.660347      6.233724      6.749546
  H      -4.094381      6.105109      8.480573
  H      -4.868249      3.804666      8.211654
  H      -6.329625      4.878363      6.085168
  H      -3.573974      0.241106      5.771799
  H      -7.272117     -0.582098      3.202503
  H      -9.126284      0.800756      2.255717
  H      -9.276530      3.227562      2.824071
  H      -7.607106      4.249184      4.344973
  H      -1.353703      2.444636      3.407415
  H      -3.003864      2.091708      3.851180
  H      -1.024488     -0.231985      4.013348
  H      -2.381538     -1.346870      2.443296
  H      -4.734140      3.221696      0.862452
  H      -7.498775     -0.098954     -0.665812
  H      -7.665088     -2.564705     -0.272696
  H      -5.995144     -3.708508      1.180851
  H      -4.155027     -2.436276      2.212411
  H      -3.533771      0.047894      9.469517
  H      -4.052343      0.098123      7.805618
  H      -5.033655      2.266602      9.744217
  H      -7.226990      1.681985      9.092240
  H      -5.758166     -3.152086      7.312301
  H      -9.759282     -2.321146      5.224882
  H     -11.221487     -0.307915      4.976183
  H     -10.576795      1.841300      6.054390
  H      -8.527732      1.992744      7.417989
  N      -2.281237      4.218481      5.383242
  N      -2.047585      4.866766      4.393336
  H      -1.048460      5.179518      4.311203
92
Coordinates from ORCA-job orca E -6254.835618823594
  N      -2.498136      4.827986      7.845194
  Mo     -2.696071      3.039799      6.869063
  N      -2.826467      1.738034      8.420036
  C      -1.720836      1.602103      9.356863
  C      -0.766999      2.773267      9.210042
  N      -0.628709      3.122919      7.772712
  C      -0.116316      4.507327      7.611432
  C      -1.232380      5.509227      7.950660
  C       0.197960      2.119225      7.044632
  C      -0.197453      2.067771      5.582757
  N      -1.631382      1.871839      5.436078
  H      -1.170691      6.372244      7.256048
  H      -1.100937      5.924488      8.970058
  H       0.187819      4.617552      6.563550
  H       0.778659      4.650295      8.241052
  H       0.357359      1.240090      5.100070
  H       0.136039      2.987196      5.046883
  H      -0.000693      1.142264      7.503941
  H       1.269513      2.348750      7.173162
  H      -2.082849      1.579541     10.402514
  H      -1.196875      0.634347      9.201759
  H      -1.182146      3.652808      9.715290
  H       0.224583      2.552840      9.641840
  C      -3.735038      5.519033      7.607029
  C      -4.519282      4.260441      7.281015
  C      -5.524749      4.146348      6.211149
  C      -5.502859      2.954908      5.557812
  N      -4.395060      2.130972      5.868691
  C      -4.430890      0.838534      5.461367
  N      -5.353613      0.240894      4.744328
  C      -6.388515      1.041703      4.279389
  C      -7.358957      0.473071      3.433468
  C      -8.388241      1.247379      2.915405
  C      -8.474720      2.609101      3.236426
  C      -7.538816      3.181308      4.093386
  C      -6.491927      2.414530      4.627990
  C      -1.977364      1.758770      4.021290
  C      -1.812519      0.353755      3.523638
  C      -2.581982     -0.287110      2.618157
  C      -3.698809      0.290235      1.875499
  N      -3.727429      1.614306      1.693586
  C      -4.750577      2.128837      0.970229
  N      -5.717725      1.475979      0.354167
  C      -5.728489      0.120917      0.538261
  C      -6.771815     -0.637545     -0.046746
  C      -6.852466     -1.995978      0.178419
  C      -5.896261     -2.644955      0.993499
  C      -4.857900     -1.931680      1.558369
  C      -4.738950     -0.539150      1.332441
  C      -3.868094      0.736015      8.674327
  C      -5.149529      1.369950      9.119446
  C      -6.405979      1.031068      8.763217
  C      -6.788572     -0.114787      7.939930
  N      -6.018108     -1.208084      7.974385
  C      -6.419869     -2.274879      7.242371
  N      -7.527430     -2.406408      6.536085
  C      -8.330916     -1.302128      6.477609
  C      -9.524925     -1.359747      5.717672
  C     -10.319617     -0.240084      5.591319
  C      -9.949107      0.976949      6.207876
  C      -8.801315      1.054299      6.969649
  C      -7.981250     -0.086747      7.144584
  H      -3.673677      6.222489      6.749606
  H      -4.104718      6.097630      8.481434
  H      -4.872307      3.795531      8.219271
  H      -6.337952      4.865547      6.092949
  H      -3.567327      0.238418      5.758672
  H      -7.270336     -0.587951      3.194433
  H      -9.124201      0.794972      2.248281
  H      -9.276178      3.221188      2.819187
  H      -7.610839      4.241091      4.344636
  H      -1.356753      2.449626      3.405458
  H      -3.005214      2.091995      3.849972
  H      -1.021041     -0.228453      4.007249
  H      -2.377504     -1.344200      2.439761
  H      -4.751993      3.219736      0.874400
  H      -7.510073     -0.108106     -0.650627
  H      -7.665889     -2.575161     -0.262371
  H      -5.986757     -3.715646      1.183033
  H      -4.144434     -2.440223      2.206594
  H      -3.522051      0.034998      9.457383
  H      -4.045807      0.101117      7.796950
  H      -5.023690      2.247121      9.762001
  H      -7.219621      1.673318      9.106210
  H      -5.746923     -3.138495      7.265875
  H      -9.771886     -2.300957      5.224585
  H     -11.230023     -0.282514      4.990830
  H     -10.567283      1.864245      6.065016
  H      -8.510566      2.005026      7.417132
  N      -2.276165      4.219136      5.389080
  N      -2.018073      4.880150      4.413409
  H      -1.011843      5.173717      4.347219
92
Coordinates from ORCA-job orca E -6254.835656902960
  N      -2.494851      4.830347      7.849945
  Mo     -2.695903      3.042872      6.869807
  N      -2.829174      1.744510      8.425325
  C      -1.722372      1.604743      9.359963
  C      -0.764740      2.773612      9.212043
  N      -0.627611      3.121913      7.774647
  C      -0.111946      4.504926      7.612219
  C      -1.227667      5.510795      7.944545
  C       0.195880      2.114948      7.047835
  C      -0.198023      2.063889      5.585534
  N      -1.632516      1.873544      5.437819
  H      -1.166532      6.366711      7.241107
  H      -1.092467      5.936828      8.958947
  H       0.199146      4.612106      6.566110
  H       0.779966      4.647551      8.246224
  H       0.354182      1.233983      5.103788
  H       0.139231      2.981462      5.048846
  H      -0.008562      1.138764      7.506190
  H       1.268314      2.338953      7.178175
  H      -2.083172      1.583365     10.406053
  H      -1.201650      0.635479      9.203259
  H      -1.175770      3.654838      9.717780
  H       0.226880      2.549477      9.641882
  C      -3.728480      5.525631      7.602100
  C      -4.515293      4.269480      7.271952
  C      -5.519758      4.155455      6.201907
  C      -5.500265      2.961151      5.552731
  N      -4.396041      2.135234      5.869715
  C      -4.432837      0.841259      5.467133
  N      -5.356157      0.242929      4.751993
  C      -6.389635      1.043733      4.283915
  C      -7.362834      0.471858      3.443333
  C      -8.390434      1.245476      2.921187
  C      -8.471585      2.610121      3.231822
  C      -7.533290      3.185419      4.083948
  C      -6.488909      2.418901      4.623970
  C      -1.978055      1.762555      4.022384
  C      -1.817970      0.357487      3.524298
  C      -2.589191     -0.280889      2.618466
  C      -3.704923      0.298705      1.875580
  N      -3.730810      1.622897      1.692195
  C      -4.751977      2.138553      0.966541
  N      -5.720006      1.486776      0.350569
  C      -5.734718      0.132444      0.538214
  C      -6.780654     -0.624427     -0.044476
  C      -6.865665     -1.981943      0.184421
  C      -5.910967     -2.631828      1.000688
  C      -4.870154     -1.920316      1.563052
  C      -4.746851     -0.528716      1.333524
  C      -3.871359      0.743499      8.681108
  C      -5.157966      1.378272      9.108322
  C      -6.412523      1.033629      8.750937
  C      -6.790577     -0.119574      7.936902
  N      -6.014946     -1.209111      7.977157
  C      -6.409723     -2.280360      7.248314
  N      -7.515315     -2.420257      6.540370
  C      -8.325090     -1.320801      6.477043
  C      -9.517610     -1.387377      5.715452
  C     -10.319113     -0.272860      5.585536
  C      -9.957596      0.947475      6.200970
  C      -8.811172      1.033616      6.964017
  C      -7.983578     -0.101644      7.141468
  H      -3.659789      6.226970      6.743592
  H      -4.101046      6.107869      8.472835
  H      -4.866415      3.803182      8.209532
  H      -6.328575      4.878650      6.078001
  H      -3.570477      0.241238      5.768153
  H      -7.276761     -0.590852      3.210625
  H      -9.128195      0.790748      2.257694
  H      -9.270364      3.222130      2.809404
  H      -7.602045      4.247231      4.327615
  H      -1.354991      2.452237      3.408040
  H      -3.004762      2.099157      3.850313
  H      -1.027612     -0.227323      4.006658
  H      -2.387052     -1.338491      2.440943
  H      -4.750484      3.229188      0.868099
  H      -7.517006     -0.094539     -0.650233
  H      -7.681082     -2.559575     -0.254690
  H      -6.005329     -3.701612      1.193675
  H      -4.157565     -2.429760      2.211301
  H      -3.531325      0.053782      9.477082
  H      -4.037833      0.095221      7.811005
  H      -5.036827      2.262266      9.742494
  H      -7.226670      1.679982      9.084373
  H      -5.732486     -3.140448      7.276962
  H      -9.758171     -2.331767      5.225228
  H     -11.228876     -0.322702      4.984627
  H     -10.581064      1.830692      6.055861
  H      -8.527938      1.987201      7.410246
  N      -2.266175      4.215111      5.387769
  N      -1.974260      4.871017      4.418230
  H      -0.963238      5.152407      4.377765
92
Coordinates from ORCA-job orca E -6254.835682079308
  N      -2.486848      4.832849      7.852785
  Mo     -2.694356      3.046842      6.869896
  N      -2.831956      1.750002      8.426735
  C      -1.725373      1.607025      9.361799
  C      -0.764477      2.773488      9.213821
  N      -0.624823      3.120938      7.776087
  C      -0.104009      4.502112      7.615245
  C      -1.218123      5.511480      7.943476
  C       0.195530      2.111326      7.049469
  C      -0.197943      2.059674      5.586792
  N      -1.633160      1.874217      5.439362
  H      -1.156415      6.364178      7.236293
  H      -1.081844      5.941677      8.955849
  H       0.213094      4.607426      6.570740
  H       0.785722      4.641221      8.253043
  H       0.351087      1.227433      5.105768
  H       0.142632      2.975494      5.049162
  H      -0.012856      1.135807      7.507403
  H       1.268772      2.331178      7.179892
  H      -2.086521      1.585393     10.407749
  H      -1.206652      0.636702      9.204255
  H      -1.173290      3.656451      9.718345
  H       0.226274      2.546554      9.644374
  C      -3.717830      5.533225      7.604551
  C      -4.508717      4.279819      7.272309
  C      -5.515966      4.168975      6.205039
  C      -5.498759      2.976122      5.553637
  N      -4.396351      2.146916      5.869511
  C      -4.435982      0.853547      5.465399
  N      -5.361475      0.258609      4.750421
  C      -6.392788      1.062197      4.283373
  C      -7.367654      0.493159      3.442842
  C      -8.393678      1.269563      2.921754
  C      -8.471256      2.634367      3.233078
  C      -7.530297      3.207157      4.084056
  C      -6.488346      2.437441      4.624036
  C      -1.978567      1.759530      4.023762
  C      -1.824100      0.351547      3.532872
  C      -2.595550     -0.286614      2.627472
  C      -3.707125      0.294770      1.878932
  N      -3.722515      1.617334      1.682576
  C      -4.738731      2.132447      0.949133
  N      -5.710874      1.481463      0.338788
  C      -5.736756      0.129586      0.541431
  C      -6.787997     -0.626014     -0.033682
  C      -6.883513     -1.979996      0.210762
  C      -5.934598     -2.628126      1.035293
  C      -4.888506     -1.918365      1.589875
  C      -4.754505     -0.530264      1.344526
  C      -3.873048      0.746424      8.677347
  C      -5.164366      1.377164      9.095785
  C      -6.416156      1.026103      8.736314
  C      -6.787384     -0.130320      7.924329
  N      -6.005300     -1.215170      7.965863
  C      -6.392412     -2.288745      7.236868
  N      -7.495585     -2.435517      6.526547
  C      -8.312917     -1.341669      6.462656
  C      -9.504407     -1.416229      5.700548
  C     -10.314719     -0.307756      5.572600
  C      -9.962960      0.914593      6.189355
  C      -8.817166      1.008872      6.952695
  C      -7.980850     -0.120432      7.128526
  H      -3.646010      6.234464      6.746363
  H      -4.088044      6.116370      8.475601
  H      -4.857688      3.811979      8.210029
  H      -6.321011      4.896214      6.080532
  H      -3.574293      0.251747      5.764154
  H      -7.283543     -0.568972      3.207353
  H      -9.133783      0.816745      2.259557
  H      -9.268015      3.248715      2.810255
  H      -7.594862      4.269538      4.326749
  H      -1.351791      2.443568      3.407100
  H      -3.003783      2.099599      3.849228
  H      -1.037753     -0.234799      4.019853
  H      -2.397613     -1.345779      2.454895
  H      -4.728984      3.221739      0.837826
  H      -7.519424     -0.097579     -0.646626
  H      -7.703194     -2.556197     -0.222283
  H      -6.037614     -3.694715      1.241074
  H      -4.180000     -2.425675      2.244056
  H      -3.536422      0.059158      9.476695
  H      -4.032750      0.096901      7.806751
  H      -5.048687      2.263762      9.727588
  H      -7.234238      1.669596      9.065448
  H      -5.710365     -3.145003      7.267748
  H      -9.738131     -2.362061      5.209779
  H     -11.224348     -0.364044      4.972041
  H     -10.593289      1.793065      6.045095
  H      -8.539812      1.963998      7.399214
  N      -2.260947      4.218809      5.389066
  N      -1.987470      4.896781      4.428399
  H      -0.978691      5.184171      4.376938
92
Coordinates from ORCA-job orca E -6254.835739678564
  N      -2.501658      4.827471      7.841845
  Mo     -2.702202      3.038531      6.867928
  N      -2.826348      1.745107      8.427248
  C      -1.718929      1.607825      9.360860
  C      -0.767671      2.779965      9.211583
  N      -0.631774      3.125761      7.773190
  C      -0.117166      4.509116      7.610775
  C      -1.236915      5.513755      7.933908
  C       0.191428      2.118369      7.046825
  C      -0.201871      2.062670      5.584073
  N      -1.636032      1.870105      5.434929
  H      -1.180369      6.364873      7.224503
  H      -1.106223      5.947180      8.945548
  H       0.203119      4.613136      6.567083
  H       0.770087      4.652160      8.251050
  H       0.351620      1.232645      5.104390
  H       0.135412      2.979758      5.046323
  H      -0.013207      1.142618      7.506188
  H       1.264074      2.341960      7.175777
  H      -2.078102      1.581566     10.407223
  H      -1.193064      0.641620      9.201471
  H      -1.181903      3.661340      9.714472
  H       0.224829      2.560267      9.641902
  C      -3.739321      5.518411      7.607258
  C      -4.523685      4.257933      7.279055
  C      -5.533033      4.144921      6.213261
  C      -5.506886      2.957990      5.553913
  N      -4.399206      2.133354      5.865755
  C      -4.435609      0.840139      5.461335
  N      -5.361949      0.242452      4.748984
  C      -6.393792      1.043791      4.280299
  C      -7.366528      0.473884      3.437737
  C      -8.390245      1.250138      2.911593
  C      -8.467290      2.615903      3.218539
  C      -7.528257      3.189763      4.071075
  C      -6.490988      2.419505      4.618473
  C      -1.978170      1.758146      4.018215
  C      -1.820822      0.351867      3.524395
  C      -2.589066     -0.283301      2.614539
  C      -3.701274      0.299434      1.867631
  N      -3.718350      1.622646      1.675977
  C      -4.735910      2.137880      0.944356
  N      -5.707579      1.487384      0.332629
  C      -5.731809      0.134996      0.531515
  C      -6.782495     -0.620937     -0.044433
  C      -6.876077     -1.975291      0.197621
  C      -5.926183     -2.624042      1.020701
  C      -4.880580     -1.914035      1.575776
  C      -4.748334     -0.525220      1.332495
  C      -3.864793      0.738651      8.680087
  C      -5.151673      1.367619      9.115984
  C      -6.405455      1.024281      8.757836
  C      -6.783004     -0.125654      7.939056
  N      -6.012153     -1.218375      7.982632
  C      -6.411749     -2.289959      7.257608
  N      -7.518315     -2.427504      6.550626
  C      -8.322920     -1.324700      6.482624
  C      -9.517343     -1.388727      5.724449
  C     -10.312711     -0.270141      5.591191
  C      -9.942039      0.952488      6.195938
  C      -8.793693      1.036884      6.956811
  C      -7.974569     -0.103677      7.140748
  H      -3.681784      6.223088      6.750693
  H      -4.105698      6.095001      8.484084
  H      -4.874150      3.792697      8.217674
  H      -6.345240      4.865497      6.096642
  H      -3.570482      0.241743      5.756509
  H      -7.281157     -0.587893      3.201504
  H      -9.129559      0.796137      2.249301
  H      -9.260900      3.230204      2.789771
  H      -7.589676      4.253650      4.308217
  H      -1.350712      2.444024      3.404214
  H      -3.003206      2.097868      3.841900
  H      -1.035388     -0.235219      4.011894
  H      -2.388504     -1.341196      2.437281
  H      -4.728270      3.227326      0.835052
  H      -7.514722     -0.091972     -0.656006
  H      -7.695491     -2.551685     -0.235735
  H      -6.027349     -3.691144      1.224496
  H      -4.170697     -2.421228      2.228522
  H      -3.520660      0.043695      9.468817
  H      -4.035417      0.101100      7.803021
  H      -5.029303      2.246996      9.756772
  H      -7.222654      1.664958      9.095191
  H      -5.737619     -3.152550      7.287525
  H      -9.765121     -2.334501      5.240546
  H     -11.224537     -0.318170      4.993225
  H     -10.559991      1.838489      6.044396
  H      -8.498686      1.991018      7.394177
  N      -2.261051      4.219387      5.394595
  N      -1.954568      4.900078      4.447100
  H      -0.938484      5.163184      4.415244
92
Coordinates from ORCA-job orca E -6254.835777062246
  N      -2.502004      4.827737      7.844847
  Mo     -2.702403      3.039655      6.872388
  N      -2.825465      1.741546      8.428149
  C      -1.708756      1.593043      9.348891
  C      -0.762108      2.770019      9.208091
  N      -0.629316      3.125805      7.772011
  C      -0.117656      4.510851      7.615596
  C      -1.237189      5.512296      7.946466
  C       0.196220      2.125210      7.039042
  C      -0.203149      2.072224      5.578381
  N      -1.636940      1.873209      5.435657
  H      -1.179872      6.369929      7.244916
  H      -1.108369      5.936366      8.962329
  H       0.199122      4.621032      6.571402
  H       0.771267      4.651519      8.254140
  H       0.351793      1.245892      5.093991
  H       0.127790      2.992296      5.041572
  H       0.000236      1.146596      7.496158
  H       1.267983      2.355280      7.164284
  H      -2.058371      1.551242     10.397997
  H      -1.181252      0.630827      9.172262
  H      -1.180548      3.645884      9.717235
  H       0.231494      2.552067      9.636683
  C      -3.738958      5.519167      7.610517
  C      -4.522959      4.259342      7.279675
  C      -5.532716      4.146045      6.214465
  C      -5.508233      2.957757      5.557611
  N      -4.400527      2.132760      5.869696
  C      -4.437389      0.839670      5.465143
  N      -5.363035      0.242441      4.751027
  C      -6.394289      1.043960      4.281892
  C      -7.364953      0.475274      3.436035
  C      -8.389885      1.251468      2.911844
  C      -8.470479      2.615627      3.224347
  C      -7.532774      3.188512      4.079128
  C      -6.493680      2.418757      4.623699
  C      -1.982895      1.759260      4.019821
  C      -1.820719      0.353410      3.525465
  C      -2.588739     -0.285791      2.617971
  C      -3.704172      0.292803      1.872960
  N      -3.727569      1.616148      1.684511
  C      -4.747464      2.128033      0.954027
  N      -5.716106      1.474497      0.340929
  C      -5.734133      0.121377      0.536439
  C      -6.781040     -0.638190     -0.041432
  C      -6.868260     -1.993406      0.197630
  C      -5.915831     -2.639577      1.019790
  C      -4.873838     -1.925769      1.576883
  C      -4.747915     -0.535802      1.336460
  C      -3.866674      0.739088      8.685961
  C      -5.153193      1.372367      9.116918
  C      -6.406821      1.030227      8.756657
  C      -6.785311     -0.117829      7.935615
  N      -6.013340     -1.209953      7.974732
  C      -6.411348     -2.278768      7.244758
  N      -7.515768     -2.413217      6.533936
  C      -8.321191     -1.310814      6.470220
  C      -9.513092     -1.371728      5.707669
  C     -10.310326     -0.253996      5.579711
  C      -9.944231      0.965053      6.194135
  C      -8.797924      1.046670      6.958334
  C      -7.976450     -0.093107      7.136368
  H      -3.679924      6.225592      6.755376
  H      -4.106413      6.093983      8.488078
  H      -4.874774      3.792425      8.217088
  H      -6.343961      4.867314      6.096647
  H      -3.573520      0.240166      5.762024
  H      -7.277934     -0.585669      3.197270
  H      -9.128578      0.798137      2.248383
  H      -9.266311      3.229380      2.798899
  H      -7.596222      4.251420      4.319963
  H      -1.359000      2.447467      3.404620
  H      -3.009470      2.095823      3.846335
  H      -1.031131     -0.229835      4.010825
  H      -2.383213     -1.342521      2.438749
  H      -4.745789      3.217874      0.847981
  H      -7.516265     -0.111024     -0.651027
  H      -7.685117     -2.572686     -0.236738
  H      -6.011689     -3.707653      1.220672
  H      -4.162804     -2.430143      2.230593
  H      -3.526056      0.050296      9.481776
  H      -4.037060      0.094794      7.813935
  H      -5.031212      2.251683      9.757706
  H      -7.223929      1.671657      9.093145
  H      -5.737793     -3.141909      7.272907
  H      -9.757505     -2.314478      5.216221
  H     -11.219949     -0.299616      4.978183
  H     -10.564601      1.850273      6.048051
  H      -8.507003      1.998119      7.404061
  N      -2.265568      4.217949      5.395026
  N      -1.963198      4.895582      4.444321
  H      -0.950091      5.170582      4.414894
92
Coordinates from ORCA-job orca E -6254.835825893981
  N      -2.498946      4.830348      7.845530
  Mo     -2.703328      3.042391      6.874264
  N      -2.825546      1.744901      8.430612
  C      -1.704851      1.589126      9.345034
  C      -0.759416      2.766935      9.207011
  N      -0.627686      3.124995      7.771424
  C      -0.114847      4.509537      7.616388
  C      -1.232968      5.512550      7.946442
  C       0.196688      2.125109      7.036255
  C      -0.206143      2.072467      5.576765
  N      -1.640159      1.873250      5.436843
  H      -1.174674      6.369377      7.243663
  H      -1.103713      5.937877      8.961661
  H       0.203510      4.620578      6.572704
  H       0.773672      4.648779      8.255811
  H       0.347713      1.246094      5.091111
  H       0.124033      2.992308      5.038782
  H       0.003484      1.146116      7.493620
  H       1.268566      2.356387      7.159014
  H      -2.049973      1.541009     10.395389
  H      -1.178011      0.628021      9.160856
  H      -1.179946      3.641171      9.717435
  H       0.234384      2.550224      9.635739
  C      -3.733894      5.524541      7.607492
  C      -4.520060      4.266681      7.276575
  C      -5.530651      4.153440      6.212261
  C      -5.508777      2.963311      5.558108
  N      -4.401833      2.137256      5.871043
  C      -4.441057      0.843569      5.467903
  N      -5.366883      0.246982      4.753536
  C      -6.396945      1.049359      4.283112
  C      -7.367353      0.481499      3.436476
  C      -8.393309      1.257938      2.914367
  C      -8.475369      2.621132      3.230098
  C      -7.537611      3.193312      4.085380
  C      -6.496573      2.423843      4.626679
  C      -1.987673      1.758617      4.021116
  C      -1.825693      0.352317      3.527337
  C      -2.594212     -0.288335      2.621109
  C      -3.707961      0.290520      1.874136
  N      -3.729192      1.613389      1.683314
  C      -4.747331      2.125609      0.950835
  N      -5.715764      1.472529      0.337123
  C      -5.735745      0.119473      0.534033
  C      -6.782150     -0.639671     -0.045021
  C      -6.870636     -1.994693      0.194842
  C      -5.920390     -2.640983      1.019392
  C      -4.879190     -1.927369      1.578313
  C      -4.751820     -0.537760      1.336874
  C      -3.869268      0.745036      8.689220
  C      -5.157624      1.381721      9.109953
  C      -6.410140      1.035781      8.748622
  C      -6.786689     -0.117227      7.933449
  N      -6.011348     -1.206847      7.976243
  C      -6.405103     -2.278956      7.248625
  N      -7.507287     -2.418164      6.535431
  C      -8.316236     -1.318535      6.468496
  C      -9.505481     -1.384648      5.702067
  C     -10.307659     -0.270815      5.571861
  C      -9.949982      0.949349      6.188876
  C      -8.805879      1.036257      6.955646
  C      -7.978169     -0.098838      7.134362
  H      -3.670038      6.229614      6.751589
  H      -4.102139      6.101369      8.483443
  H      -4.873275      3.800563      8.214038
  H      -6.340456      4.875963      6.093039
  H      -3.579887      0.241792      5.768297
  H      -7.280780     -0.579458      3.197446
  H      -9.131959      0.805281      2.250396
  H      -9.273280      3.234494      2.807997
  H      -7.602424      4.255350      4.329430
  H      -1.363320      2.446145      3.405623
  H      -3.014219      2.095882      3.848905
  H      -1.036239     -0.230370      4.013605
  H      -2.389878     -1.345586      2.443198
  H      -4.744538      3.215445      0.844140
  H      -7.516270     -0.112378     -0.655859
  H      -7.686975     -2.573812     -0.240736
  H      -6.017080     -3.708976      1.220247
  H      -4.170697     -2.430864      2.235658
  H      -3.534162      0.063238      9.493601
  H      -4.034794      0.092869      7.821967
  H      -5.038736      2.264657      9.746123
  H      -7.228472      1.678411      9.079865
  H      -5.730915     -3.141396      7.282798
  H      -9.743946     -2.328183      5.209208
  H     -11.214932     -0.320445      4.967091
  H     -10.575353      1.831050      6.042882
  H      -8.521965      1.988630      7.403831
  N      -2.254727      4.220718      5.400397
  N      -1.932956      4.906729      4.462249
  H      -0.916285      5.170373      4.447894
92
Coordinates from ORCA-job orca E -6254.835876681003
  N      -2.496740      4.835012      7.841447
  Mo     -2.705639      3.046258      6.875903
  N      -2.824092      1.749407      8.433242
  C      -1.697597      1.585070      9.338612
  C      -0.756553      2.765996      9.204999
  N      -0.626164      3.126337      7.769845
  C      -0.113237      4.511082      7.616426
  C      -1.230196      5.514893      7.946986
  C       0.198567      2.128123      7.032439
  C      -0.210043      2.072754      5.574680
  N      -1.643998      1.871343      5.439124
  H      -1.169371      6.373559      7.246525
  H      -1.102925      5.937499      8.963546
  H       0.205941      4.623565      6.573047
  H       0.775322      4.649425      8.255890
  H       0.343564      1.246547      5.088291
  H       0.117564      2.991882      5.033592
  H       0.011888      1.149096      7.492088
  H       1.270049      2.363741      7.150428
  H      -2.035509      1.525646     10.390616
  H      -1.169247      0.627103      9.141980
  H      -1.182154      3.637449      9.716381
  H       0.237672      2.553350      9.634827
  C      -3.731182      5.530958      7.605383
  C      -4.518936      4.274706      7.274840
  C      -5.530035      4.161892      6.210875
  C      -5.510213      2.969851      5.559335
  N      -4.404115      2.143893      5.874636
  C      -4.444543      0.849057      5.474472
  N      -5.369069      0.252235      4.759101
  C      -6.398241      1.054540      4.286008
  C      -7.367290      0.486568      3.438099
  C      -8.392956      1.262743      2.915013
  C      -8.476565      2.625612      3.231393
  C      -7.540362      3.198045      4.088186
  C      -6.498650      2.429200      4.629216
  C      -1.994027      1.755258      4.023494
  C      -1.834759      0.347773      3.531615
  C      -2.603518     -0.293335      2.625842
  C      -3.714297      0.287324      1.875949
  N      -3.731093      1.609807      1.682383
  C      -4.746668      2.124282      0.948028
  N      -5.715619      1.473136      0.333224
  C      -5.739635      0.120239      0.531579
  C      -6.786394     -0.636697     -0.049450
  C      -6.878630     -1.991427      0.191308
  C      -5.932070     -2.639338      1.018721
  C      -4.890620     -1.927787      1.579864
  C      -4.759340     -0.538813      1.337504
  C      -3.870858      0.752299      8.692626
  C      -5.162059      1.392396      9.100113
  C      -6.412639      1.041761      8.735909
  C      -6.786553     -0.117670      7.928065
  N      -6.009366     -1.205645      7.978607
  C      -6.400354     -2.283195      7.257328
  N      -7.500602     -2.428310      6.542315
  C      -8.311894     -1.330804      6.468757
  C      -9.499851     -1.403865      5.700744
  C     -10.305869     -0.293438      5.565207
  C      -9.953830      0.929991      6.179114
  C      -8.810597      1.023814      6.946126
  C      -7.978346     -0.107154      7.129526
  H      -3.666682      6.236551      6.750087
  H      -4.098075      6.107251      8.482282
  H      -4.873661      3.809137      8.212022
  H      -6.338563      4.885579      6.090172
  H      -3.584836      0.246567      5.777696
  H      -7.281192     -0.574766      3.200160
  H      -9.129564      0.810205      2.248695
  H      -9.274948      3.238349      2.809297
  H      -7.606621      4.259555      4.333916
  H      -1.368687      2.439971      3.406161
  H      -3.020136      2.094458      3.852696
  H      -1.046755     -0.235210      4.019944
  H      -2.402211     -1.351487      2.449921
  H      -4.740213      3.214014      0.839944
  H      -7.517796     -0.108144     -0.662432
  H      -7.694949     -2.569134     -0.246184
  H      -6.031895     -3.706952      1.220182
  H      -4.184949     -2.431969      2.239810
  H      -3.542293      0.079327      9.507125
  H      -4.030230      0.090797      7.831176
  H      -5.047716      2.279619      9.730877
  H      -7.233102      1.685406      9.059662
  H      -5.724831     -3.144288      7.297691
  H      -9.734498     -2.349862      5.210782
  H     -11.211987     -0.348393      4.959177
  H     -10.582880      1.808534      6.029946
  H      -8.531107      1.978598      7.391927
  N      -2.238323      4.223319      5.406520
  N      -1.883835      4.922949      4.490402
  H      -0.860716      5.162252      4.498377
92
Coordinates from ORCA-job orca E -6254.835896926082
  N      -2.495909      4.838693      7.837906
  Mo     -2.706548      3.048953      6.875692
  N      -2.823403      1.751622      8.432667
  C      -1.696252      1.585656      9.336824
  C      -0.756540      2.767603      9.204233
  N      -0.626063      3.127674      7.769014
  C      -0.113228      4.512497      7.615218
  C      -1.228906      5.516365      7.949470
  C       0.199602      2.129576      7.031909
  C      -0.211303      2.070845      5.574864
  N      -1.645154      1.869216      5.440800
  H      -1.164891      6.379013      7.254328
  H      -1.102850      5.932709      8.968794
  H       0.202735      4.625809      6.570888
  H       0.777332      4.650915      8.251834
  H       0.342152      1.243984      5.089315
  H       0.115710      2.988807      5.031277
  H       0.016495      1.151275      7.494357
  H       1.270641      2.368129      7.147454
  H      -2.032946      1.523607     10.388986
  H      -1.167296      0.628484      9.137494
  H      -1.184172      3.638276      9.715357
  H       0.237702      2.556830      9.634958
  C      -3.730165      5.535446      7.603900
  C      -4.518846      4.279995      7.273920
  C      -5.528593      4.167748      6.208485
  C      -5.510069      2.974647      5.558326
  N      -4.404932      2.148280      5.874798
  C      -4.446092      0.852936      5.475777
  N      -5.370602      0.256164      4.760788
  C      -6.399463      1.058798      4.286949
  C      -7.368833      0.490578      3.439748
  C      -8.394079      1.266735      2.916027
  C      -8.477319      2.629821      3.231693
  C      -7.540988      3.202499      4.088113
  C      -6.498974      2.433777      4.628913
  C      -1.995916      1.752989      4.025143
  C      -1.838944      0.344861      3.534526
  C      -2.607576     -0.295915      2.628523
  C      -3.717080      0.285701      1.877497
  N      -3.732896      1.608268      1.684127
  C      -4.747787      2.124172      0.949805
  N      -5.717134      1.474035      0.334506
  C      -5.741900      0.121060      0.532117
  C      -6.789045     -0.634543     -0.049882
  C      -6.882449     -1.989519      0.189750
  C      -5.936528     -2.638653      1.016806
  C      -4.894718     -1.928369      1.578962
  C      -4.762353     -0.539364      1.337934
  C      -3.871286      0.755387      8.691538
  C      -5.163638      1.395707      9.094729
  C      -6.413235      1.042368      8.729759
  C      -6.785646     -0.119799      7.925018
  N      -6.007546     -1.206948      7.978667
  C      -6.397246     -2.286596      7.259778
  N      -7.497573     -2.434799      6.545422
  C      -8.310213     -1.338378      6.469482
  C      -9.498530     -1.415008      5.702347
  C     -10.306186     -0.306010      5.564349
  C      -9.955152      0.919455      6.175060
  C      -8.811549      1.016591      6.940989
  C      -7.977684     -0.112800      7.127076
  H      -3.666367      6.241653      6.749166
  H      -4.095789      6.111230      8.481667
  H      -4.875063      3.814991      8.210763
  H      -6.336645      4.891918      6.086820
  H      -3.587377      0.249825      5.780469
  H      -7.283473     -0.571127      3.203057
  H      -9.130029      0.814198      2.248987
  H      -9.275498      3.242618      2.809302
  H      -7.607624      4.263925      4.334072
  H      -1.369865      2.435746      3.406537
  H      -3.021608      2.093361      3.854393
  H      -1.052367     -0.238824      4.024399
  H      -2.408422     -1.354662      2.454180
  H      -4.739968      3.213936      0.842432
  H      -7.519548     -0.105091     -0.663127
  H      -7.698788     -2.566388     -0.248781
  H      -6.037353     -3.706345      1.217549
  H      -4.189026     -2.434097      2.237682
  H      -3.544305      0.084372      9.508290
  H      -4.028424      0.091311      7.831559
  H      -5.051774      2.284641      9.723446
  H      -7.234650      1.686085      9.050783
  H      -5.720827     -3.146843      7.302556
  H      -9.732432     -2.362620      5.215156
  H     -11.212727     -0.363715      4.959240
  H     -10.585120      1.796983      6.023814
  H      -8.533194      1.973160      7.383686
  N      -2.229401      4.223711      5.407924
  N      -1.857321      4.925142      4.499938
  H      -0.830955      5.150330      4.518933
92
Coordinates from ORCA-job orca E -6254.835919871065
  N      -2.496087      4.843018      7.833090
  Mo     -2.706305      3.051507      6.875306
  N      -2.822245      1.751578      8.429880
  C      -1.696676      1.588172      9.336771
  C      -0.757428      2.771150      9.204208
  N      -0.626375      3.130069      7.768801
  C      -0.114336      4.515064      7.613461
  C      -1.228690      5.517819      7.955150
  C       0.201426      2.131564      7.033801
  C      -0.210098      2.067630      5.577093
  N      -1.643803      1.866525      5.443454
  H      -1.159951      6.387911      7.270141
  H      -1.104347      5.922301      8.979579
  H       0.194698      4.629258      6.567192
  H       0.780113      4.654376      8.244425
  H       0.343352      1.239351      5.093873
  H       0.117402      2.983675      5.030502
  H       0.021595      1.154549      7.500175
  H       1.271719      2.373690      7.147857
  H      -2.035280      1.527287     10.388316
  H      -1.166686      0.631092      9.139404
  H      -1.186138      3.641460      9.715035
  H       0.236792      2.561624      9.635576
  C      -3.730876      5.539267      7.603421
  C      -4.519829      4.283648      7.274996
  C      -5.527391      4.171038      6.207423
  C      -5.509283      2.977238      5.558266
  N      -4.405120      2.150517      5.875772
  C      -4.446092      0.854982      5.477040
  N      -5.370373      0.258260      4.762109
  C      -6.399302      1.061095      4.288159
  C      -7.368869      0.492229      3.441731
  C      -8.393505      1.268115      2.916754
  C      -8.476167      2.631621      3.231208
  C      -7.539876      3.204771      4.087267
  C      -6.497940      2.436279      4.628766
  C      -1.994782      1.749890      4.027826
  C      -1.840723      0.341254      3.538317
  C      -2.609380     -0.298497      2.631670
  C      -3.718151      0.284056      1.880240
  N      -3.734609      1.607072      1.689252
  C      -4.749183      2.124498      0.955510
  N      -5.718321      1.475347      0.338699
  C      -5.742484      0.122096      0.533799
  C      -6.789656     -0.632066     -0.050091
  C      -6.883431     -1.987676      0.186357
  C      -5.937218     -2.638553      1.011563
  C      -4.895193     -1.929729      1.575265
  C      -4.762802     -0.540119      1.338088
  C      -3.870135      0.755287      8.688333
  C      -5.162616      1.394276      9.092062
  C      -6.411905      1.039929      8.727269
  C      -6.784059     -0.122153      7.922562
  N      -6.006270     -1.209517      7.976026
  C      -6.396788     -2.289045      7.257462
  N      -7.498352     -2.437478      6.544911
  C      -8.311093     -1.340978      6.469670
  C      -9.501093     -1.418227      5.705293
  C     -10.308579     -0.309009      5.567334
  C      -9.954890      0.917309      6.175181
  C      -8.809847      1.014695      6.938897
  C      -7.976650     -0.115153      7.125716
  H      -3.670581      6.246538      6.749370
  H      -4.094312      6.114054      8.482777
  H      -4.876033      3.818606      8.211672
  H      -6.335503      4.895116      6.084609
  H      -3.587215      0.252109      5.781495
  H      -7.283441     -0.569713      3.206169
  H      -9.128895      0.815266      2.249317
  H      -9.273596      3.244647      2.807721
  H      -7.606962      4.266348      4.332502
  H      -1.368126      2.430700      3.407736
  H      -3.019927      2.091390      3.856156
  H      -1.055806     -0.243751      4.029377
  H      -2.412126     -1.357736      2.458790
  H      -4.740529      3.214380      0.849943
  H      -7.519607     -0.101286     -0.662810
  H      -7.699718     -2.563490     -0.253606
  H      -6.038150     -3.706704      1.209994
  H      -4.188520     -2.438411      2.230519
  H      -3.541826      0.082759      9.503272
  H      -4.027260      0.091865      7.827872
  H      -5.052024      2.283591      9.720490
  H      -7.233165      1.683760      9.048349
  H      -5.719488     -3.148664      7.298613
  H      -9.736671     -2.366663      5.220513
  H     -11.216717     -0.367202      4.964715
  H     -10.583701      1.795522      6.023121
  H      -8.530292      1.972442      7.378342
  N      -2.228910      4.219249      5.402765
  N      -1.857577      4.915695      4.490073
  H      -0.830937      5.139618      4.506928
92
Coordinates from ORCA-job orca E -6254.835926694478
  N      -2.501113      4.842571      7.831271
  Mo     -2.709604      3.048364      6.875836
  N      -2.819037      1.750945      8.431825
  C      -1.697843      1.596354      9.345512
  C      -0.758104      2.778199      9.205310
  N      -0.630040      3.131335      7.768207
  C      -0.119405      4.515872      7.607164
  C      -1.233738      5.517855      7.951525
  C       0.197266      2.129886      7.035999
  C      -0.213718      2.060311      5.579262
  N      -1.647395      1.860679      5.444469
  H      -1.165368      6.389127      7.268160
  H      -1.107519      5.920432      8.976526
  H       0.185107      4.627566      6.559348
  H       0.777793      4.658532      8.233545
  H       0.339342      1.229877      5.099315
  H       0.115936      2.973827      5.029463
  H       0.017344      1.154761      7.506426
  H       1.267539      2.372428      7.149035
  H      -2.041504      1.545719     10.395985
  H      -1.167872      0.637172      9.159300
  H      -1.184872      3.650635      9.713957
  H       0.237217      2.569928      9.634658
  C      -3.737213      5.536347      7.603283
  C      -4.525527      4.278891      7.278263
  C      -5.532473      4.164978      6.209986
  C      -5.512047      2.972843      5.558581
  N      -4.407675      2.146315      5.875780
  C      -4.447417      0.851253      5.474952
  N      -5.371176      0.255078      4.759021
  C      -6.399989      1.058211      4.285067
  C      -7.368362      0.489436      3.437233
  C      -8.392484      1.265344      2.911286
  C      -8.475149      2.628822      3.226133
  C      -7.539717      3.201696      4.083345
  C      -6.498929      2.432889      4.626562
  C      -1.997349      1.747007      4.028458
  C      -1.843677      0.339240      3.537021
  C      -2.611997     -0.299374      2.629279
  C      -3.721916      0.282654      1.879323
  N      -3.743494      1.606511      1.694328
  C      -4.759270      2.123368      0.961797
  N      -5.725968      1.473398      0.341879
  C      -5.745431      0.119401      0.531695
  C      -6.790357     -0.635691     -0.055191
  C      -6.880072     -1.992540      0.175553
  C      -5.931378     -2.643748      0.997646
  C      -4.891382     -1.933982      1.563956
  C      -4.763469     -0.542860      1.333105
  C      -3.864988      0.753083      8.691876
  C      -5.156143      1.389374      9.102752
  C      -6.406064      1.036813      8.738677
  C      -6.778699     -0.120828      7.928322
  N      -6.001351     -1.208773      7.975794
  C      -6.392410     -2.284010      7.251224
  N      -7.494172     -2.428035      6.538075
  C      -8.306245     -1.330654      6.468276
  C      -9.496190     -1.403129      5.703486
  C     -10.302245     -0.292283      5.570197
  C      -9.946667      0.931013      6.183110
  C      -8.801904      1.023503      6.947996
  C      -7.970568     -0.108455      7.130452
  H      -3.680625      6.242649      6.748166
  H      -4.099288      6.112058      8.482597
  H      -4.881200      3.815809      8.216039
  H      -6.343050      4.886736      6.089180
  H      -3.587706      0.248952      5.778067
  H      -7.281361     -0.572103      3.200709
  H      -9.127288      0.812630      2.243126
  H      -9.271489      3.242435      2.801427
  H      -7.607011      4.263450      4.327870
  H      -1.370516      2.428999      3.409639
  H      -3.022323      2.088907      3.856104
  H      -1.058818     -0.246680      4.027125
  H      -2.413490     -1.358150      2.455260
  H      -4.754051      3.213674      0.860616
  H      -7.521874     -0.104672     -0.665837
  H      -7.694863     -2.568955     -0.266362
  H      -6.028735     -3.713063      1.191543
  H      -4.182649     -2.444207      2.215703
  H      -3.531638      0.076423      9.501374
  H      -4.025087      0.093723      7.828945
  H      -5.044446      2.276603      9.734048
  H      -7.226320      1.679999      9.063684
  H      -5.714635     -3.143518      7.286528
  H      -9.732771     -2.349350      5.214872
  H     -11.210485     -0.346765      4.967401
  H     -10.573647      1.811081      6.034252
  H      -8.521677      1.979488      7.390914
  N      -2.228339      4.215442      5.405606
  N      -1.849447      4.915930      4.498920
  H      -0.821813      5.134272      4.521804
92
Coordinates from ORCA-job orca E -6254.835938873754
  N      -2.501599      4.843156      7.831983
  Mo     -2.709021      3.049906      6.875269
  N      -2.818863      1.749038      8.428234
  C      -1.698368      1.593272      9.342586
  C      -0.758332      2.775321      9.205202
  N      -0.630016      3.131846      7.769019
  C      -0.119809      4.516830      7.610832
  C      -1.233997      5.517024      7.959318
  C       0.198046      2.131932      7.035720
  C      -0.211663      2.063907      5.578662
  N      -1.645154      1.863728      5.443019
  H      -1.163961      6.392944      7.282262
  H      -1.109290      5.912029      8.987525
  H       0.183227      4.630813      6.562860
  H       0.778260      4.658182      8.236346
  H       0.341878      1.234081      5.098266
  H       0.118051      2.978265      5.030296
  H       0.018128      1.155973      7.504540
  H       1.268144      2.374885      7.149740
  H      -2.043205      1.541223     10.392595
  H      -1.168480      0.634361      9.155250
  H      -1.184423      3.646644      9.716216
  H       0.236935      2.565173      9.633733
  C      -3.736715      5.537806      7.602688
  C      -4.525278      4.280264      7.277124
  C      -5.531890      4.166388      6.208478
  C      -5.511724      2.974381      5.557289
  N      -4.407045      2.147485      5.873533
  C      -4.447020      0.852774      5.472026
  N      -5.371867      0.256681      4.757072
  C      -6.401003      1.059846      4.284390
  C      -7.370580      0.490947      3.437825
  C      -8.395460      1.266827      2.913232
  C      -8.477464      2.630368      3.228030
  C      -7.540651      3.203315      4.083708
  C      -6.499388      2.434528      4.625982
  C      -1.994435      1.748868      4.027132
  C      -1.839705      0.340847      3.536791
  C      -2.608131     -0.298453      2.629584
  C      -3.717910      0.282865      1.879066
  N      -3.738385      1.606306      1.691204
  C      -4.753824      2.121930      0.957426
  N      -5.721390      1.471302      0.339512
  C      -5.742302      0.117835      0.533015
  C      -6.788465     -0.637941     -0.050882
  C      -6.879499     -1.993920      0.183927
  C      -5.930980     -2.643788      1.007384
  C      -4.889787     -1.933469      1.570747
  C      -4.760523     -0.543116      1.335627
  C      -3.864592      0.750512      8.686318
  C      -5.155196      1.385748      9.100099
  C      -6.405827      1.034108      8.737542
  C      -6.779314     -0.122392      7.926222
  N      -6.002495     -1.210803      7.972375
  C      -6.394826     -2.285412      7.247616
  N      -7.497887     -2.428876      6.536480
  C      -8.309424     -1.331065      6.467792
  C      -9.500565     -1.402838      5.704900
  C     -10.305548     -0.291207      5.572069
  C      -9.947635      0.932175      6.183187
  C      -8.801846      1.024049      6.946746
  C      -7.971778     -0.108850      7.129017
  H      -3.679156      6.243966      6.747421
  H      -4.099201      6.113886      8.481587
  H      -4.882187      3.817990      8.214973
  H      -6.342281      4.888296      6.087669
  H      -3.587003      0.250504      5.774283
  H      -7.283705     -0.570564      3.201231
  H      -9.132079      0.813884      2.247232
  H      -9.274434      3.244002      2.804528
  H      -7.607387      4.265284      4.327511
  H      -1.368224      2.431334      3.408092
  H      -3.019665      2.089780      3.853939
  H      -1.055150     -0.244829      4.027600
  H      -2.409301     -1.357400      2.456686
  H      -4.748081      3.211974      0.853542
  H      -7.519949     -0.107856     -0.662410
  H      -7.695425     -2.570640     -0.255501
  H      -6.029218     -3.712428      1.204409
  H      -4.181650     -2.442441      2.224157
  H      -3.530676      0.071057      9.493218
  H      -4.025675      0.093856      7.821439
  H      -5.042257      2.271888      9.732810
  H      -7.225424      1.676947      9.064975
  H      -5.717705     -3.145503      7.282139
  H      -9.738601     -2.349147      5.217163
  H     -11.214697     -0.345160      4.970581
  H     -10.573627      1.812955      6.034353
  H      -8.519810      1.980137      7.388259
  N      -2.230622      4.214582      5.402226
  N      -1.859483      4.909821      4.488509
  H      -0.833257      5.134541      4.505627
92
Coordinates from ORCA-job orca E -6254.835944686276
  N      -2.502035      4.842837      7.833702
  Mo     -2.709280      3.050255      6.876114
  N      -2.818727      1.748151      8.428130
  C      -1.697801      1.591692      9.341908
  C      -0.757590      2.773790      9.205366
  N      -0.630205      3.131837      7.769482
  C      -0.120302      4.517012      7.611782
  C      -1.234322      5.516570      7.961634
  C       0.197311      2.132394      7.035168
  C      -0.212090      2.065965      5.577989
  N      -1.645522      1.865034      5.442346
  H      -1.165018      6.393402      7.285702
  H      -1.109214      5.910026      8.990400
  H       0.182341      4.631479      6.563699
  H       0.778065      4.657940      8.236995
  H       0.341709      1.236671      5.097001
  H       0.117220      2.981008      5.030491
  H       0.016640      1.155866      7.502521
  H       1.267578      2.374584      7.149694
  H      -2.042676      1.539231     10.391902
  H      -1.168084      0.632837      9.154006
  H      -1.182854      3.644682      9.717809
  H       0.237924      2.562550      9.632773
  C      -3.736483      5.538032      7.601918
  C      -4.525216      4.280518      7.276272
  C      -5.532352      4.165974      6.208176
  C      -5.511767      2.973832      5.557422
  N      -4.406970      2.147112      5.874384
  C      -4.446609      0.852402      5.473172
  N      -5.371164      0.255889      4.757974
  C      -6.400215      1.058619      4.284740
  C      -7.369516      0.489333      3.438008
  C      -8.394379      1.264997      2.912909
  C      -8.476396      2.628686      3.226891
  C      -7.539858      3.202037      4.082633
  C      -6.499007      2.433475      4.625893
  C      -1.994917      1.749674      4.026588
  C      -1.839346      0.341750      3.535934
  C      -2.608216     -0.297700      2.629042
  C      -3.717862      0.283707      1.878479
  N      -3.737294      1.606987      1.689516
  C      -4.752221      2.122402      0.954932
  N      -5.719677      1.471809      0.336900
  C      -5.741772      0.118492      0.531648
  C      -6.787963     -0.637388     -0.052056
  C      -6.879757     -1.993000      0.184118
  C      -5.932181     -2.642625      1.008958
  C      -4.891043     -1.932211      1.572232
  C      -4.760883     -0.542163      1.335557
  C      -3.864508      0.749704      8.686478
  C      -5.154806      1.385888      9.100184
  C      -6.405903      1.035033      8.738150
  C      -6.779907     -0.121757      7.927445
  N      -6.003226     -1.210253      7.974124
  C      -6.395696     -2.285288      7.250003
  N      -7.498347     -2.428707      6.538328
  C      -8.309570     -1.330770      6.468846
  C      -9.500201     -1.402405      5.705104
  C     -10.304983     -0.290715      5.571847
  C      -9.947776      0.932487      6.183473
  C      -8.802359      1.024431      6.947673
  C      -7.972311     -0.108367      7.129990
  H      -3.677331      6.243246      6.745947
  H      -4.099887      6.115192      8.479748
  H      -4.882909      3.819477      8.214478
  H      -6.342725      4.887798      6.087121
  H      -3.586321      0.250555      5.775591
  H      -7.282473     -0.572284      3.201906
  H      -9.131192      0.811722      2.247349
  H      -9.273301      3.242060      2.802895
  H      -7.606358      4.264243      4.325461
  H      -1.369262      2.432976      3.407844
  H      -3.020384      2.090076      3.853699
  H      -1.054262     -0.243742      4.026050
  H      -2.408807     -1.356507      2.455635
  H      -4.746097      3.212372      0.849897
  H      -7.519029     -0.107447     -0.664228
  H      -7.695799     -2.569699     -0.255141
  H      -6.030987     -3.711025      1.206900
  H      -4.184130     -2.440455      2.227569
  H      -3.531179      0.070449      9.493775
  H      -4.025850      0.093015      7.821707
  H      -5.040769      2.272367      9.732233
  H      -7.225046      1.678481      9.065525
  H      -5.718985     -3.145678      7.285277
  H      -9.737707     -2.348600      5.216888
  H     -11.213572     -0.344557      4.969479
  H     -10.574052      1.813092      6.034769
  H      -8.520764      1.980223      7.390085
  N      -2.231273      4.213722      5.402360
  N      -1.861837      4.907042      4.486678
  H      -0.835913      5.133428      4.502002
92
Coordinates from ORCA-job orca E -6254.835948909010
  N      -2.502695      4.842265      7.835061
  Mo     -2.709899      3.050564      6.876548
  N      -2.818296      1.746967      8.427511
  C      -1.698114      1.591195      9.342378
  C      -0.757463      2.773038      9.205907
  N      -0.630881      3.131575      7.770084
  C      -0.121023      4.516791      7.612228
  C      -1.234847      5.516007      7.962880
  C       0.195730      2.131950      7.035193
  C      -0.212713      2.067192      5.577640
  N      -1.646052      1.865981      5.441167
  H      -1.166366      6.393290      7.287503
  H      -1.109208      5.908565      8.991921
  H       0.181500      4.631201      6.564097
  H       0.777543      4.657580      8.237211
  H       0.341390      1.238183      5.096520
  H       0.116785      2.982618      5.030908
  H       0.013168      1.155065      7.500980
  H       1.266322      2.372392      7.150760
  H      -2.044356      1.540001     10.392014
  H      -1.168442      0.632055      9.156053
  H      -1.181618      3.643967      9.719200
  H       0.238242      2.560743      9.632341
  C      -3.736532      5.538019      7.600616
  C      -4.525423      4.280573      7.275175
  C      -5.533153      4.165603      6.207656
  C      -5.511866      2.973635      5.556621
  N      -4.406802      2.147217      5.873824
  C      -4.446272      0.852471      5.472856
  N      -5.370828      0.255487      4.757954
  C      -6.399917      1.057855      4.284398
  C      -7.369381      0.488326      3.437958
  C      -8.394051      1.263981      2.912385
  C      -8.475684      2.627900      3.225272
  C      -7.539143      3.201527      4.080846
  C      -6.498712      2.432987      4.624822
  C      -1.995005      1.750880      4.025419
  C      -1.838250      0.343299      3.533983
  C      -2.607498     -0.296299      2.627418
  C      -3.717680      0.284832      1.877509
  N      -3.736986      1.608024      1.687878
  C      -4.752349      2.123017      0.953611
  N      -5.720003      1.472121      0.336274
  C      -5.742158      0.118864      0.531606
  C      -6.788384     -0.637489     -0.051367
  C      -6.879856     -1.992940      0.185649
  C      -5.932165     -2.642045      1.010842
  C      -4.891113     -1.931112      1.573565
  C      -4.761078     -0.541258      1.335708
  C      -3.863971      0.748272      8.685609
  C      -5.153858      1.385269      9.100085
  C      -6.405525      1.035496      8.738703
  C      -6.780214     -0.121498      7.928391
  N      -6.003645     -1.210049      7.975355
  C      -6.396254     -2.285379      7.251627
  N      -7.498752     -2.428766      6.539771
  C      -8.309679     -1.330692      6.469795
  C      -9.499931     -1.402027      5.705351
  C     -10.304489     -0.290201      5.571938
  C      -9.947886      0.932710      6.184307
  C      -8.802758      1.024493      6.949012
  C      -7.972709     -0.108247      7.131028
  H      -3.675645      6.241975      6.743749
  H      -4.100902      6.116512      8.477174
  H      -4.884050      3.821323      8.213997
  H      -6.343892      4.887046      6.086979
  H      -3.585810      0.250908      5.775430
  H      -7.282737     -0.573531      3.202713
  H      -9.131025      0.810548      2.247104
  H      -9.272398      3.241141      2.800734
  H      -7.605200      4.263945      4.322851
  H      -1.369789      2.435289      3.407411
  H      -3.020718      2.090706      3.852842
  H      -1.052338     -0.241901      4.023069
  H      -2.407352     -1.354886      2.453344
  H      -4.746728      3.212970      0.848156
  H      -7.519816     -0.107918     -0.663429
  H      -7.695882     -2.569989     -0.253199
  H      -6.030786     -3.710341      1.209393
  H      -4.184399     -2.438442      2.229870
  H      -3.530840      0.068625      9.492636
  H      -4.025702      0.092258      7.820461
  H      -5.038323      2.271854      9.731685
  H      -7.224086      1.679548      9.066275
  H      -5.720041     -3.146120      7.287667
  H      -9.737027     -2.348010      5.216528
  H     -11.212568     -0.343780      4.968762
  H     -10.574392      1.813204      6.035895
  H      -8.521401      1.979850      7.392495
  N      -2.229783      4.212767      5.403219
  N      -1.859463      4.905734      4.487638
  H      -0.833449      5.131958      4.502995
92
Coordinates from ORCA-job orca E -6254.835950576427
  N      -2.503133      4.842178      7.835171
  Mo     -2.710493      3.050705      6.876905
  N      -2.817957      1.746392      8.427442
  C      -1.698596      1.592173      9.343589
  C      -0.757903      2.773956      9.206403
  N      -0.631501      3.131631      7.770376
  C      -0.121458      4.516718      7.611683
  C      -1.235234      5.516184      7.961891
  C       0.194543      2.131340      7.035762
  C      -0.213399      2.066772      5.578005
  N      -1.646737      1.865799      5.441014
  H      -1.167267      6.392862      7.285714
  H      -1.109273      5.909611      8.990536
  H       0.181122      4.630493      6.563528
  H       0.777100      4.657762      8.236618
  H       0.340767      1.237580      5.097255
  H       0.116440      2.981983      5.031165
  H       0.010662      1.154600      7.501287
  H       1.265344      2.370588      7.151869
  H      -2.045911      1.542443     10.392958
  H      -1.168586      0.632843      9.159247
  H      -1.181766      3.645243      9.719311
  H       0.237845      2.561741      9.632786
  C      -3.737050      5.537856      7.600276
  C      -4.525900      4.280257      7.275515
  C      -5.534060      4.165012      6.208385
  C      -5.512206      2.973266      5.556865
  N      -4.406975      2.147149      5.874086
  C      -4.445989      0.852472      5.472803
  N      -5.370243      0.255323      4.757715
  C      -6.399505      1.057497      4.284129
  C      -7.368755      0.488029      3.437451
  C      -8.393246      1.263704      2.911593
  C      -8.475008      2.627635      3.224334
  C      -7.538763      3.201250      4.080254
  C      -6.498590      2.432631      4.624576
  C      -1.995483      1.751007      4.025246
  C      -1.838624      0.343534      3.533546
  C      -2.607877     -0.296022      2.626969
  C      -3.718270      0.285054      1.877235
  N      -3.737556      1.608235      1.687448
  C      -4.753068      2.123253      0.953374
  N      -5.720651      1.472281      0.336015
  C      -5.742686      0.119023      0.531252
  C      -6.788676     -0.637423     -0.051991
  C      -6.879959     -1.992924      0.184946
  C      -5.932376     -2.641947      1.010302
  C      -4.891533     -1.930905      1.573279
  C      -4.761645     -0.541051      1.335467
  C      -3.863244      0.747297      8.685638
  C      -5.152910      1.384307      9.101248
  C      -6.404715      1.035035      8.739924
  C      -6.779669     -0.121690      7.929154
  N      -6.003203     -1.210309      7.975829
  C      -6.395868     -2.285412      7.251751
  N      -7.498218     -2.428376      6.539541
  C      -8.308965     -1.330160      6.469834
  C      -9.499024     -1.400937      5.705002
  C     -10.303451     -0.288947      5.572028
  C      -9.947003      0.933584      6.185291
  C      -8.802032      1.024814      6.950266
  C      -7.972082     -0.108077      7.131755
  H      -3.675929      6.241178      6.742938
  H      -4.101514      6.116921      8.476406
  H      -4.884595      3.821991      8.214822
  H      -6.345261      4.886025      6.088203
  H      -3.585311      0.251117      5.775185
  H      -7.282167     -0.573853      3.202240
  H      -9.129779      0.810347      2.245763
  H      -9.271504      3.240850      2.799358
  H      -7.604809      4.263636      4.322390
  H      -1.370134      2.435495      3.407439
  H      -3.021197      2.090884      3.852830
  H      -1.052378     -0.241571      4.022208
  H      -2.407572     -1.354523      2.452565
  H      -4.747471      3.213195      0.847832
  H      -7.520045     -0.107923     -0.664182
  H      -7.695735     -2.570098     -0.254206
  H      -6.030979     -3.710249      1.208858
  H      -4.184739     -2.438059      2.229622
  H      -3.529477      0.067212      9.492006
  H      -4.025501      0.092044      7.820081
  H      -5.036749      2.270636      9.733064
  H      -7.223193      1.679041      9.067761
  H      -5.719764     -3.146237      7.287592
  H      -9.736110     -2.346595      5.215547
  H     -11.211333     -0.342081      4.968516
  H     -10.573504      1.814146      6.037257
  H      -8.520544      1.979764      7.394548
  N      -2.229163      4.212026      5.403674
  N      -1.858529      4.904788      4.487974
  H      -0.832352      5.130247      4.502858
