93
Coordinates from ORCA-job orca E -6255.157264227687
  N      -2.599962      4.399255      7.346714
  Mo     -2.244497      2.859244      6.154403
  N      -2.451401      1.464545      7.523192
  C      -1.380160      1.273427      8.475534
  C      -0.651260      2.595688      8.722294
  N      -0.376325      3.269451      7.445224
  C      -0.256771      4.718721      7.637455
  C      -1.645202      5.286000      7.945468
  C       0.832768      2.744971      6.801810
  C       0.533865      2.695641      5.296203
  N      -0.726226      2.013444      5.159393
  H      -1.737151      6.308600      7.539852
  H      -1.816074      5.360364      9.034066
  H       0.110561      5.151875      6.704239
  H       0.454481      4.949290      8.440981
  H       1.349722      2.197849      4.760105
  H       0.451911      3.718865      4.904315
  H       1.011105      1.722813      7.144528
  H       1.710793      3.357291      7.029658
  H      -1.754430      0.903203      9.440835
  H      -0.668450      0.517594      8.095722
  H      -1.310113      3.233539      9.315019
  H       0.276544      2.430607      9.283566
  C      -3.971773      4.726618      7.584380
  C      -4.727517      3.938551      6.568820
  C      -5.974842      4.192833      6.148260
  C      -6.634081      3.542740      5.041935
  N      -5.847122      2.997135      4.095086
  C      -6.438812      2.482707      3.023154
  N      -7.704808      2.494177      2.720331
  C      -8.545245      3.010136      3.658397
  C      -9.925599      3.002972      3.408620
  C     -10.798732      3.490716      4.349602
  C     -10.320891      3.995811      5.561725
  C      -8.973594      4.022471      5.826964
  C      -8.050823      3.548533      4.879178
  C      -0.642713      0.723183      4.495792
  C      -1.398653     -0.368234      5.187232
  C      -2.341643     -1.177862      4.668926
  C      -2.976848     -1.122369      3.373548
  N      -2.927822      0.026421      2.677128
  C      -3.642877      0.111513      1.562169
  N      -4.434062     -0.786008      1.047069
  C      -4.474514     -1.990470      1.677468
  C      -5.278404     -3.006685      1.137097
  C      -5.312644     -4.243793      1.729430
  C      -4.542225     -4.502392      2.867597
  C      -3.758538     -3.520928      3.423492
  C      -3.716693     -2.234798      2.858364
  C      -3.559269      0.547970      7.717601
  C      -4.766598      1.253441      8.259682
  C      -6.010727      1.271074      7.749919
  C      -6.507376      0.689792      6.524154
  N      -5.630709      0.271991      5.598084
  C      -6.109546     -0.159046      4.436080
  N      -7.352134     -0.348299      4.096631
  C      -8.285024      0.018098      5.015769
  C      -9.641585     -0.153466      4.696703
  C     -10.614376      0.225485      5.587068
  C     -10.259644      0.776167      6.821534
  C      -8.940034      0.951086      7.157910
  C      -7.913706      0.579375      6.270453
  H      -4.165325      5.810369      7.468247
  H      -4.280574      4.457125      8.617962
  H      -4.136980      3.083270      6.200743
  H      -6.541067      4.975331      6.641548
  H      -5.772949      2.038529      2.287933
  H     -10.264952      2.595527      2.469659
  H     -11.859954      3.481417      4.155657
  H     -11.017920      4.368391      6.296220
  H      -8.618986      4.405848      6.772016
  H       0.409491      0.396189      4.470881
  H      -0.980690      0.802477      3.452176
  H      -1.058251     -0.583711      6.192184
  H      -2.694667     -1.985223      5.297338
  H      -3.571517      1.061817      1.037660
  H      -5.847345     -2.778728      0.250105
  H      -5.927496     -5.026076      1.312174
  H      -4.561529     -5.487585      3.310668
  H      -3.157599     -3.746469      4.290951
  H      -3.285875     -0.245939      8.432036
  H      -3.823777      0.068751      6.775009
  H      -4.597721      1.778492      9.193624
  H      -6.758605      1.803804      8.320682
  H      -5.373414     -0.405727      3.689888
  H      -9.877483     -0.580341      3.734582
  H     -11.655612      0.097123      5.337193
  H     -11.030693      1.064288      7.518365
  H      -8.696235      1.366627      8.123841
  N      -2.212491      4.307340      4.592708
  N      -2.193715      5.156845      3.676562
  H      -2.256056      6.154371      3.880581
  H      -2.115517      4.876778      2.698801
93
Coordinates from ORCA-job orca E -6255.175711607581
  N      -2.571840      4.442182      7.333218
  Mo     -2.220391      2.883058      6.156335
  N      -2.446361      1.491769      7.541168
  C      -1.371058      1.305170      8.503414
  C      -0.648542      2.624119      8.748640
  N      -0.361966      3.290285      7.458051
  C      -0.232928      4.748833      7.635697
  C      -1.614457      5.325502      7.932820
  C       0.853351      2.744817      6.818814
  C       0.564614      2.686955      5.317752
  N      -0.704087      2.010223      5.186337
  H      -1.692949      6.348001      7.516148
  H      -1.792213      5.413165      9.023520
  H       0.145835      5.167985      6.696390
  H       0.481280      4.978644      8.441162
  H       1.378839      2.172349      4.788528
  H       0.497335      3.712222      4.913801
  H       1.019337      1.721423      7.176223
  H       1.737272      3.354667      7.053120
  H      -1.751079      0.938537      9.470232
  H      -0.654082      0.543992      8.132982
  H      -1.308311      3.272678      9.334966
  H       0.281236      2.463549      9.315597
  C      -3.955197      4.782309      7.541428
  C      -4.716196      3.997367      6.519942
  C      -5.950944      4.253263      6.069340
  C      -6.598184      3.569319      4.963763
  N      -5.803636      2.976242      4.058069
  C      -6.391416      2.406226      2.992739
  N      -7.669746      2.395841      2.685668
  C      -8.511914      2.964615      3.595506
  C      -9.898995      2.966093      3.335734
  C     -10.771807      3.531086      4.240022
  C     -10.290971      4.108501      5.430559
  C      -8.940770      4.128321      5.705045
  C      -8.016657      3.578989      4.788360
  C      -0.653812      0.698517      4.543182
  C      -1.451687     -0.375731      5.221058
  C      -2.404049     -1.161532      4.675038
  C      -3.004247     -1.081278      3.350769
  N      -2.909960      0.069259      2.664363
  C      -3.584445      0.173852      1.508267
  N      -4.375858     -0.718184      0.954173
  C      -4.458745     -1.924573      1.586426
  C      -5.261291     -2.935463      1.014642
  C      -5.334723     -4.176370      1.607561
  C      -4.604700     -4.449212      2.780945
  C      -3.825086     -3.475837      3.368391
  C      -3.745439     -2.182568      2.802270
  C      -3.553154      0.554886      7.747306
  C      -4.774445      1.207518      8.328339
  C      -6.033253      1.186825      7.848554
  C      -6.540357      0.605723      6.614431
  N      -5.672677      0.224802      5.666530
  C      -6.164579     -0.202702      4.493842
  N      -7.423732     -0.385528      4.163750
  C      -8.345733     -0.045108      5.110415
  C      -9.713722     -0.233051      4.819010
  C     -10.671758      0.095009      5.751855
  C     -10.293233      0.611921      7.005447
  C      -8.964462      0.801816      7.316006
  C      -7.952212      0.476634      6.384697
  H      -4.133052      5.867804      7.409619
  H      -4.286528      4.527969      8.575188
  H      -4.141494      3.117960      6.166276
  H      -6.517516      5.057015      6.542458
  H      -5.717009      1.916147      2.285232
  H     -10.243145      2.504260      2.413276
  H     -11.840884      3.527648      4.036900
  H     -10.992375      4.541571      6.140914
  H      -8.583751      4.568838      6.634024
  H       0.394102      0.346525      4.536593
  H      -0.978219      0.781410      3.495485
  H      -1.140483     -0.601469      6.241912
  H      -2.792599     -1.968097      5.296259
  H      -3.472885      1.128500      0.984444
  H      -5.798875     -2.698972      0.099427
  H      -5.950303     -4.956197      1.163659
  H      -4.653958     -5.441638      3.225384
  H      -3.254640     -3.715524      4.262656
  H      -3.243308     -0.235322      8.454340
  H      -3.818385      0.069691      6.804428
  H      -4.603414      1.732359      9.271694
  H      -6.786865      1.695435      8.447906
  H      -5.424653     -0.430736      3.726943
  H      -9.970245     -0.635892      3.841853
  H     -11.725929     -0.046076      5.522360
  H     -11.057890      0.863026      7.737516
  H      -8.700998      1.190419      8.297069
  N      -2.174682      4.289305      4.604252
  N      -2.172879      5.127474      3.678171
  H      -2.242321      6.139480      3.866040
  H      -2.093838      4.838997      2.691283
93
Coordinates from ORCA-job orca E -6255.185004921295
  N      -2.563141      4.445657      7.341868
  Mo     -2.201364      2.884919      6.159564
  N      -2.430005      1.486692      7.553673
  C      -1.347242      1.308130      8.522111
  C      -0.639287      2.628992      8.765006
  N      -0.353823      3.300551      7.464060
  C      -0.232118      4.767506      7.642040
  C      -1.612680      5.331014      7.946177
  C       0.870915      2.754703      6.817830
  C       0.586210      2.696271      5.322846
  N      -0.681929      2.013064      5.201525
  H      -1.694368      6.357286      7.532602
  H      -1.789696      5.416467      9.040261
  H       0.147688      5.185209      6.699727
  H       0.487853      4.994395      8.446067
  H       1.400065      2.176693      4.792549
  H       0.519121      3.722542      4.912107
  H       1.036993      1.731402      7.183094
  H       1.751954      3.370713      7.062531
  H      -1.727441      0.941375      9.490423
  H      -0.624592      0.545775      8.157237
  H      -1.301146      3.282132      9.348021
  H       0.296260      2.481536      9.331227
  C      -3.962080      4.770342      7.529790
  C      -4.725458      3.992036      6.497838
  C      -5.953365      4.236112      6.029624
  C      -6.578383      3.543324      4.903384
  N      -5.767601      3.002719      3.988683
  C      -6.346174      2.437216      2.898443
  N      -7.636636      2.380274      2.603547
  C      -8.487874      2.892258      3.539464
  C      -9.885137      2.844757      3.299709
  C     -10.766439      3.357672      4.230733
  C     -10.288921      3.934289      5.434336
  C      -8.933170      4.002969      5.689742
  C      -8.000378      3.504606      4.742776
  C      -0.658125      0.684123      4.577383
  C      -1.482371     -0.378617      5.245120
  C      -2.439425     -1.145654      4.675311
  C      -3.010253     -1.039586      3.326990
  N      -2.883550      0.114304      2.659015
  C      -3.520257      0.236082      1.468348
  N      -4.305552     -0.651276      0.876163
  C      -4.419757     -1.860248      1.504789
  C      -5.216176     -2.867457      0.902644
  C      -5.318688     -4.112771      1.489819
  C      -4.623871     -4.399500      2.691195
  C      -3.852985     -3.432820      3.308661
  C      -3.745868     -2.131830      2.746915
  C      -3.545342      0.547469      7.766517
  C      -4.752880      1.224897      8.350775
  C      -6.018932      1.215956      7.883415
  C      -6.553417      0.574908      6.678199
  N      -5.705765      0.069549      5.776338
  C      -6.218743     -0.442780      4.634411
  N      -7.494688     -0.564487      4.302054
  C      -8.395691     -0.077538      5.207657
  C      -9.779167     -0.191363      4.919771
  C     -10.715616      0.276952      5.819138
  C     -10.304397      0.866516      7.040213
  C      -8.962963      0.987163      7.347875
  C      -7.971674      0.517477      6.446631
  H      -4.141118      5.856027      7.396733
  H      -4.305155      4.512430      8.560115
  H      -4.165268      3.098282      6.141538
  H      -6.531289      5.033717      6.508911
  H      -5.658058      1.990538      2.172209
  H     -10.228190      2.386174      2.368310
  H     -11.843411      3.315444      4.042500
  H     -11.000365      4.325989      6.167209
  H      -8.579386      4.439487      6.627873
  H       0.388199      0.319261      4.583045
  H      -0.977844      0.770468      3.528756
  H      -1.194829     -0.613216      6.276400
  H      -2.853338     -1.952785      5.286908
  H      -3.377551      1.193845      0.951034
  H      -5.725856     -2.623319     -0.033374
  H      -5.930034     -4.889520      1.021054
  H      -4.695490     -5.397976      3.131414
  H      -3.310621     -3.686354      4.222527
  H      -3.226749     -0.235526      8.480553
  H      -3.818711      0.054096      6.828457
  H      -4.564444      1.783299      9.278036
  H      -6.752231      1.782902      8.463927
  H      -5.480540     -0.793395      3.901202
  H     -10.064251     -0.653900      3.970985
  H     -11.782448      0.191827      5.591513
  H     -11.056596      1.228820      7.747230
  H      -8.673957      1.434918      8.301695
  N      -2.176204      4.236380      4.638363
  N      -2.228728      5.060895      3.701983
  H      -2.322414      6.081820      3.870119
  H      -2.157558      4.768137      2.708735
93
Coordinates from ORCA-job orca E -6255.192845632489
  N      -2.547427      4.465973      7.338752
  Mo     -2.186321      2.893309      6.161380
  N      -2.422957      1.493490      7.569357
  C      -1.333570      1.321913      8.538528
  C      -0.633016      2.644038      8.774631
  N      -0.346472      3.311725      7.464070
  C      -0.221152      4.784034      7.634447
  C      -1.597955      5.349287      7.941890
  C       0.881240      2.753938      6.817375
  C       0.599092      2.684404      5.327246
  N      -0.670934      2.006045      5.220194
  H      -1.673914      6.376274      7.525556
  H      -1.773067      5.441306      9.036721
  H       0.162428      5.190243      6.688265
  H       0.505276      5.006798      8.434228
  H       1.407214      2.151106      4.799725
  H       0.538098      3.705763      4.902109
  H       1.039174      1.734570      7.197866
  H       1.761228      3.370380      7.068798
  H      -1.712821      0.956490      9.508149
  H      -0.610432      0.557483      8.177981
  H      -1.291555      3.306572      9.351118
  H       0.307006      2.507694      9.337156
  C      -3.954232      4.790480      7.497372
  C      -4.725122      4.014649      6.464610
  C      -5.942372      4.251399      5.972293
  C      -6.552493      3.517684      4.854472
  N      -5.732562      2.901884      4.006081
  C      -6.301630      2.284087      2.930413
  N      -7.588576      2.246215      2.603791
  C      -8.445339      2.846717      3.479334
  C      -9.838440      2.842853      3.196138
  C     -10.722923      3.455789      4.060255
  C     -10.257588      4.093048      5.242989
  C      -8.908651      4.120013      5.540025
  C      -7.970605      3.518446      4.656595
  C      -0.680015      0.662259      4.621499
  C      -1.538744     -0.378098      5.279931
  C      -2.501671     -1.122111      4.688639
  C      -3.041698     -0.993555      3.321550
  N      -2.884608      0.161884      2.672229
  C      -3.479286      0.296320      1.454670
  N      -4.252653     -0.582191      0.828022
  C      -4.398319     -1.791452      1.449911
  C      -5.185322     -2.791221      0.817513
  C      -5.316670     -4.038596      1.394570
  C      -4.660006     -4.339426      2.617886
  C      -3.900737     -3.382193      3.264656
  C      -3.767404     -2.076527      2.712227
  C      -3.534091      0.544614      7.779554
  C      -4.737121      1.201680      8.394454
  C      -6.014954      1.183452      7.955973
  C      -6.564399      0.564580      6.737747
  N      -5.729302      0.129174      5.793715
  C      -6.260907     -0.361683      4.644627
  N      -7.544972     -0.506761      4.342413
  C      -8.429684     -0.090792      5.297744
  C      -9.820033     -0.250122      5.054988
  C     -10.739597      0.130401      6.011377
  C     -10.308202      0.678660      7.248777
  C      -8.962095      0.845358      7.513474
  C      -7.986884      0.462516      6.551122
  H      -4.123401      5.876241      7.351879
  H      -4.313000      4.542483      8.523873
  H      -4.193572      3.096768      6.113796
  H      -6.514652      5.072233      6.419472
  H      -5.609601      1.772927      2.254711
  H     -10.173920      2.338286      2.285076
  H     -11.795083      3.447763      3.839020
  H     -10.974771      4.562848      5.923266
  H      -8.566052      4.604635      6.458759
  H       0.359973      0.277411      4.644317
  H      -0.990116      0.750657      3.570674
  H      -1.279686     -0.618940      6.317772
  H      -2.942168     -1.923497      5.289055
  H      -3.305804      1.252246      0.945674
  H      -5.663686     -2.539210     -0.133719
  H      -5.919902     -4.808123      0.902462
  H      -4.753214     -5.340366      3.049479
  H      -3.388804     -3.649563      4.192305
  H      -3.191872     -0.243356      8.477805
  H      -3.812614      0.059785      6.839492
  H      -4.541517      1.744930      9.330393
  H      -6.742937      1.717343      8.573167
  H      -5.528720     -0.664139      3.882480
  H     -10.123648     -0.679483      4.095589
  H     -11.810550      0.008547      5.818979
  H     -11.049323      0.971298      7.999503
  H      -8.656148      1.257014      8.478281
  N      -2.180532      4.172028      4.671300
  N      -2.304857      4.975821      3.721771
  H      -2.422509      5.998231      3.865952
  H      -2.250551      4.674747      2.730161
93
Coordinates from ORCA-job orca E -6255.199240529791
  N      -2.548662      4.462307      7.341928
  Mo     -2.180577      2.895974      6.152033
  N      -2.422162      1.485466      7.561302
  C      -1.329976      1.312387      8.522752
  C      -0.633895      2.636910      8.764525
  N      -0.347231      3.311018      7.458372
  C      -0.224553      4.781997      7.636461
  C      -1.603622      5.340298      7.955655
  C       0.883298      2.754904      6.815955
  C       0.603741      2.678011      5.325687
  N      -0.662521      2.000051      5.225129
  H      -1.680826      6.372314      7.552901
  H      -1.773967      5.421309      9.051048
  H       0.157357      5.190871      6.692165
  H       0.505381      4.997333      8.433603
  H       1.409077      2.139395      4.801041
  H       0.542715      3.694393      4.892288
  H       1.039277      1.739119      7.202899
  H       1.757065      3.373727      7.077256
  H      -1.708108      0.941224      9.490331
  H      -0.608371      0.550076      8.159505
  H      -1.291501      3.298559      9.340437
  H       0.308051      2.506355      9.322554
  C      -3.955801      4.785514      7.476432
  C      -4.726349      4.023548      6.434020
  C      -5.937696      4.267854      5.928511
  C      -6.538818      3.530488      4.808519
  N      -5.712906      2.907048      3.972022
  C      -6.275417      2.281328      2.901801
  N      -7.556234      2.233138      2.574792
  C      -8.419360      2.839938      3.437944
  C      -9.808283      2.828361      3.145942
  C     -10.697743      3.451996      3.992585
  C     -10.242634      4.106852      5.165842
  C      -8.898101      4.140864      5.471268
  C      -7.955179      3.528388      4.605173
  C      -0.678838      0.651347      4.642494
  C      -1.568142     -0.367429      5.289212
  C      -2.534085     -1.094867      4.684511
  C      -3.055656     -0.959279      3.311983
  N      -2.893340      0.198901      2.670386
  C      -3.454792      0.327821      1.440956
  N      -4.204324     -0.551534      0.797210
  C      -4.363920     -1.759100      1.415785
  C      -5.133826     -2.758004      0.766316
  C      -5.276304     -4.003583      1.338261
  C      -4.647936     -4.303484      2.572924
  C      -3.906573     -3.346723      3.235948
  C      -3.764058     -2.043180      2.688499
  C      -3.530378      0.538481      7.773850
  C      -4.719076      1.182319      8.424015
  C      -6.005424      1.160155      8.015388
  C      -6.572253      0.533737      6.811194
  N      -5.747144      0.074814      5.869988
  C      -6.289218     -0.432431      4.737246
  N      -7.571532     -0.550009      4.437225
  C      -8.445997     -0.102714      5.385600
  C      -9.837066     -0.237891      5.144357
  C     -10.748103      0.161054      6.097486
  C     -10.308775      0.706123      7.329577
  C      -8.962300      0.852520      7.591955
  C      -7.995684      0.449723      6.632410
  H      -4.119682      5.872902      7.335989
  H      -4.329308      4.531473      8.494492
  H      -4.221691      3.089954      6.078166
  H      -6.506321      5.094408      6.364592
  H      -5.580844      1.766057      2.235484
  H     -10.135908      2.310778      2.242836
  H     -11.765684      3.439113      3.765910
  H     -10.964419      4.583225      5.831645
  H      -8.564324      4.637904      6.382970
  H       0.354272      0.252672      4.690169
  H      -0.968089      0.738371      3.585902
  H      -1.336291     -0.608037      6.330338
  H      -2.992107     -1.888474      5.277499
  H      -3.271813      1.281754      0.936206
  H      -5.589412     -2.507144     -0.192984
  H      -5.865580     -4.771902      0.834073
  H      -4.749187     -5.302591      3.000164
  H      -3.416303     -3.614332      4.171893
  H      -3.173063     -0.259863      8.451454
  H      -3.824791      0.069308      6.832420
  H      -4.504622      1.724739      9.352940
  H      -6.719542      1.693943      8.643559
  H      -5.564284     -0.768015      3.987127
  H     -10.148312     -0.666556      4.190369
  H     -11.818130      0.056161      5.907265
  H     -11.043593      1.013121      8.076174
  H      -8.649894      1.263329      8.551727
  N      -2.199774      4.122959      4.685286
  N      -2.408343      4.918711      3.735289
  H      -2.561446      5.930614      3.879139
  H      -2.376220      4.619167      2.748372
93
Coordinates from ORCA-job orca E -6255.203991951917
  N      -2.556215      4.441796      7.352322
  Mo     -2.172125      2.889122      6.143312
  N      -2.407872      1.460654      7.550008
  C      -1.311350      1.293717      8.502075
  C      -0.625759      2.625559      8.749907
  N      -0.343639      3.312372      7.449954
  C      -0.235344      4.782315      7.640333
  C      -1.620635      5.320113      7.977853
  C       0.893354      2.770283      6.808967
  C       0.612180      2.682102      5.318196
  N      -0.644528      1.991851      5.228237
  H      -1.709968      6.358457      7.594596
  H      -1.781120      5.383015      9.075418
  H       0.137343      5.202441      6.697741
  H       0.498461      4.995331      8.434081
  H       1.418961      2.145288      4.794723
  H       0.540624      3.693957      4.876257
  H       1.059113      1.758128      7.199782
  H       1.756240      3.399701      7.078255
  H      -1.683919      0.914419      9.468899
  H      -0.585364      0.538517      8.134942
  H      -1.288057      3.278883      9.328546
  H       0.319457      2.505319      9.303657
  C      -3.964392      4.754824      7.463724
  C      -4.731515      4.000412      6.414795
  C      -5.943178      4.248239      5.906424
  C      -6.543805      3.510434      4.788331
  N      -5.718654      2.872416      3.959440
  C      -6.279050      2.253662      2.888863
  N      -7.552645      2.223480      2.551420
  C      -8.418055      2.845016      3.402078
  C      -9.802613      2.841389      3.099363
  C     -10.693825      3.469803      3.938983
  C     -10.243977      4.119474      5.113632
  C      -8.902722      4.144117      5.430007
  C      -7.958723      3.523404      4.574691
  C      -0.651441      0.637993      4.661356
  C      -1.557491     -0.367195      5.303031
  C      -2.528101     -1.084791      4.696365
  C      -3.049383     -0.943200      3.328287
  N      -2.897267      0.222997      2.696478
  C      -3.440499      0.348677      1.463074
  N      -4.168882     -0.533999      0.808214
  C      -4.330160     -1.744738      1.419569
  C      -5.085709     -2.743938      0.757843
  C      -5.224937     -3.992441      1.321210
  C      -4.606766     -4.293558      2.557507
  C      -3.879362     -3.335680      3.231927
  C      -3.742451     -2.030219      2.694303
  C      -3.511013      0.512790      7.755165
  C      -4.688756      1.150554      8.428142
  C      -5.980593      1.144286      8.034375
  C      -6.568120      0.538980      6.831458
  N      -5.760865      0.077041      5.873719
  C      -6.321292     -0.421343      4.749646
  N      -7.604638     -0.516126      4.464401
  C      -8.462762     -0.063370      5.424991
  C      -9.856400     -0.164786      5.190803
  C     -10.752443      0.244560      6.152010
  C     -10.294855      0.768822      7.383258
  C      -8.944872      0.887010      7.636481
  C      -7.994160      0.475804      6.667737
  H      -4.134161      5.842920      7.331054
  H      -4.349419      4.489689      8.474223
  H      -4.255425      3.053721      6.048715
  H      -6.508036      5.080624      6.334324
  H      -5.584806      1.730254      2.228303
  H     -10.126238      2.325646      2.195069
  H     -11.759242      3.465012      3.705329
  H     -10.967894      4.599775      5.772500
  H      -8.573853      4.636801      6.344645
  H       0.378199      0.234455      4.731166
  H      -0.922127      0.717810      3.598356
  H      -1.339028     -0.607077      6.345544
  H      -2.993155     -1.874528      5.287947
  H      -3.258291      1.305549      0.963191
  H      -5.532720     -2.491539     -0.203858
  H      -5.803352     -4.761832      0.808423
  H      -4.704681     -5.295066      2.977565
  H      -3.395455     -3.605327      4.169525
  H      -3.149760     -0.303523      8.409917
  H      -3.817670      0.067427      6.807391
  H      -4.460399      1.680702      9.359420
  H      -6.682044      1.672484      8.679936
  H      -5.608412     -0.769325      3.994183
  H     -10.182711     -0.577494      4.236001
  H     -11.824649      0.163154      5.968912
  H     -11.018309      1.082895      8.136288
  H      -8.617231      1.284562      8.595953
  N      -2.241915      4.059372      4.690468
  N      -2.579429      4.843434      3.754066
  H      -2.783462      5.838451      3.914955
  H      -2.581768      4.546660      2.771252
93
Coordinates from ORCA-job orca E -6255.207690783453
  N      -2.570559      4.409855      7.351385
  Mo     -2.163554      2.869155      6.132670
  N      -2.393895      1.430702      7.539105
  C      -1.295377      1.276066      8.484858
  C      -0.621899      2.617068      8.736338
  N      -0.341055      3.313798      7.442761
  C      -0.253942      4.782770      7.640740
  C      -1.648278      5.294927      7.988075
  C       0.905461      2.790682      6.808594
  C       0.624765      2.683207      5.316367
  N      -0.619369      1.972032      5.235097
  H      -1.755442      6.336913      7.621468
  H      -1.802838      5.340150      9.086789
  H       0.107532      5.215164      6.699553
  H       0.478734      5.003392      8.433231
  H       1.438726      2.153130      4.797936
  H       0.537384      3.689335      4.864499
  H       1.088362      1.783861      7.204700
  H       1.755166      3.436270      7.078980
  H      -1.661889      0.892763      9.452624
  H      -0.561360      0.529253      8.117459
  H      -1.294549      3.258444      9.315546
  H       0.322823      2.506791      9.292173
  C      -3.979013      4.713327      7.441410
  C      -4.735242      3.956610      6.388838
  C      -5.949023      4.211053      5.883147
  C      -6.557150      3.485381      4.765558
  N      -5.738991      2.841672      3.930606
  C      -6.302137      2.244844      2.854179
  N      -7.571091      2.238987      2.509461
  C      -8.433892      2.863057      3.361551
  C      -9.814664      2.878001      3.051953
  C     -10.703392      3.503853      3.896841
  C     -10.251957      4.130600      5.080235
  C      -8.911942      4.137089      5.402992
  C      -7.971208      3.517209      4.546245
  C      -0.599995      0.615493      4.680900
  C      -1.517262     -0.381044      5.318439
  C      -2.496801     -1.086205      4.713998
  C      -3.024610     -0.929126      3.356602
  N      -2.879505      0.249386      2.742149
  C      -3.417309      0.387371      1.511673
  N      -4.138747     -0.488056      0.844423
  C      -4.304276     -1.706657      1.438920
  C      -5.060314     -2.694688      0.764666
  C      -5.201993     -3.949751      1.312977
  C      -4.586081     -4.265739      2.544294
  C      -3.857494     -3.317398      3.230586
  C      -3.717819     -2.007815      2.709420
  C      -3.493599      0.485508      7.739949
  C      -4.657566      1.131578      8.428553
  C      -5.952389      1.140111      8.045133
  C      -6.555995      0.535740      6.854689
  N      -5.762148      0.043805      5.898140
  C      -6.335495     -0.465773      4.789263
  N      -7.619223     -0.541138      4.511309
  C      -8.466386     -0.055542      5.465931
  C      -9.860590     -0.128101      5.233059
  C     -10.746976      0.315567      6.188186
  C     -10.276818      0.846295      7.409430
  C      -8.924298      0.938890      7.659212
  C      -7.983928      0.495316      6.696866
  H      -4.159881      5.800455      7.313286
  H      -4.374116      4.439772      8.446037
  H      -4.278763      3.002105      6.018593
  H      -6.509620      5.047490      6.307690
  H      -5.611470      1.720440      2.189978
  H     -10.138899      2.377977      2.140015
  H     -11.767206      3.513879      3.659457
  H     -10.973397      4.609013      5.742128
  H      -8.582270      4.612799      6.325794
  H       0.427622      0.212754      4.775017
  H      -0.847651      0.683687      3.610422
  H      -1.303967     -0.622726      6.360539
  H      -2.969151     -1.872777      5.303783
  H      -3.236565      1.351457      1.024930
  H      -5.505915     -2.429607     -0.193438
  H      -5.781388     -4.711521      0.791482
  H      -4.686612     -5.271389      2.952274
  H      -3.375148     -3.597070      4.165665
  H      -3.137025     -0.348256      8.375641
  H      -3.816080      0.061177      6.787068
  H      -4.413491      1.659106      9.356536
  H      -6.643085      1.676102      8.695191
  H      -5.633470     -0.845567      4.040022
  H     -10.196193     -0.546962      4.285019
  H     -11.820175      0.255415      6.007175
  H     -10.991946      1.186090      8.158224
  H      -8.586618      1.343266      8.611873
  N      -2.282872      4.000029      4.660412
  N      -2.732646      4.767587      3.745841
  H      -2.987964      5.741699      3.933912
  H      -2.765638      4.467974      2.768627
93
Coordinates from ORCA-job orca E -6255.210798866611
  N      -2.583659      4.377740      7.336424
  Mo     -2.146013      2.841526      6.123028
  N      -2.373232      1.400176      7.534069
  C      -1.274011      1.266475      8.480090
  C      -0.619159      2.618234      8.732020
  N      -0.335795      3.320643      7.440503
  C      -0.275045      4.791527      7.637008
  C      -1.679539      5.276189      7.982390
  C       0.924208      2.815191      6.817745
  C       0.648729      2.679600      5.325653
  N      -0.582462      1.943808      5.253901
  H      -1.806491      6.318556      7.624548
  H      -1.835415      5.309664      9.081482
  H       0.077306      5.230525      6.694988
  H       0.452634      5.028287      8.429868
  H       1.472987      2.155480      4.816982
  H       0.545238      3.677747      4.858716
  H       1.126349      1.816662      7.226381
  H       1.759359      3.481204      7.084353
  H      -1.635649      0.882657      9.450077
  H      -0.527000      0.529310      8.118276
  H      -1.306345      3.247954      9.307232
  H       0.322688      2.520885      9.295411
  C      -3.995852      4.669728      7.397724
  C      -4.736409      3.899217      6.344584
  C      -5.950957      4.154561      5.838383
  C      -6.569923      3.426187      4.729505
  N      -5.763064      2.759676      3.900704
  C      -6.333831      2.165175      2.826498
  N      -7.602794      2.183575      2.475045
  C      -8.456427      2.830060      3.320755
  C      -9.837241      2.860774      3.012066
  C     -10.718733      3.496975      3.859216
  C     -10.258243      4.118217      5.042627
  C      -8.916898      4.109510      5.364362
  C      -7.983676      3.477017      4.507672
  C      -0.538124      0.582206      4.717505
  C      -1.473038     -0.404866      5.345678
  C      -2.466590     -1.088150      4.738880
  C      -3.001166     -0.898032      3.390575
  N      -2.858212      0.297976      2.808380
  C      -3.393742      0.466400      1.579638
  N      -4.114612     -0.392840      0.888190
  C      -4.286476     -1.624872      1.453701
  C      -5.048211     -2.593738      0.757897
  C      -5.196225     -3.860808      1.279760
  C      -4.581625     -4.207035      2.504473
  C      -3.846688     -3.277466      3.211369
  C      -3.699824     -1.957546      2.717949
  C      -3.469402      0.453910      7.733591
  C      -4.622290      1.104741      8.438973
  C      -5.920434      1.127876      8.066036
  C      -6.542309      0.527936      6.884357
  N      -5.765205      0.008760      5.928005
  C      -6.355530     -0.501623      4.827580
  N      -7.643448     -0.549959      4.555616
  C      -8.474830     -0.032971      5.508631
  C      -9.870882     -0.060975      5.275619
  C     -10.742418      0.424788      6.225767
  C     -10.253636      0.954610      7.441003
  C      -8.897633      1.006310      7.688998
  C      -7.972148      0.521671      6.731168
  H      -4.189523      5.753839      7.263987
  H      -4.403341      4.395840      8.398045
  H      -4.296137      2.935149      5.979442
  H      -6.507106      5.000172      6.252401
  H      -5.650174      1.621444      2.168796
  H     -10.168467      2.362401      2.100907
  H     -11.783466      3.518789      3.623341
  H     -10.973681      4.604947      5.706293
  H      -8.581004      4.580404      6.288376
  H       0.486380      0.179403      4.842547
  H      -0.756503      0.638070      3.639475
  H      -1.264699     -0.656281      6.387036
  H      -2.950009     -1.874384      5.321713
  H      -3.213152      1.443351      1.118012
  H      -5.493662     -2.305113     -0.194284
  H      -5.780915     -4.608183      0.742082
  H      -4.688585     -5.221052      2.891357
  H      -3.366197     -3.577713      4.142028
  H      -3.113538     -0.393797      8.351336
  H      -3.806115      0.046435      6.776882
  H      -4.363056      1.631099      9.364244
  H      -6.599452      1.673572      8.721423
  H      -5.666309     -0.908875      4.079800
  H     -10.220545     -0.478844      4.331431
  H     -11.817775      0.398581      6.045010
  H     -10.956904      1.326788      8.186809
  H      -8.545822      1.412790      8.636416
  N      -2.311715      3.924858      4.622320
  N      -2.867501      4.662281      3.734381
  H      -3.175406      5.615300      3.947948
  H      -2.930543      4.351544      2.762743
93
Coordinates from ORCA-job orca E -6255.213445193557
  N      -2.598609      4.343617      7.305334
  Mo     -2.126148      2.808044      6.109627
  N      -2.353777      1.369433      7.522698
  C      -1.256879      1.260339      8.474091
  C      -0.622417      2.623218      8.726997
  N      -0.332887      3.329024      7.437409
  C      -0.301111      4.801737      7.627219
  C      -1.716386      5.259422      7.960104
  C       0.941432      2.842718      6.828487
  C       0.673983      2.675189      5.336786
  N      -0.542852      1.912017      5.274400
  H      -1.864130      6.299405      7.605559
  H      -1.881198      5.283784      9.058171
  H       0.044269      5.243677      6.683686
  H       0.416873      5.060169      8.422303
  H       1.510866      2.158821      4.840557
  H       0.552703      3.663198      4.853099
  H       1.165651      1.855151      7.252497
  H       1.760978      3.531552      7.084933
  H      -1.615147      0.876570      9.445718
  H      -0.494779      0.534913      8.119477
  H      -1.326163      3.240797      9.295608
  H       0.313248      2.536986      9.302455
  C      -4.014489      4.623692      7.340894
  C      -4.737225      3.834316      6.289606
  C      -5.953834      4.094421      5.787968
  C      -6.598972      3.370445      4.691566
  N      -5.817829      2.680382      3.857758
  C      -6.411310      2.101843      2.786103
  N      -7.682687      2.159954      2.438134
  C      -8.511791      2.828970      3.290815
  C      -9.893831      2.897765      2.992415
  C     -10.753316      3.549552      3.851708
  C     -10.267901      4.150394      5.036455
  C      -8.923928      4.106972      5.347006
  C      -8.012613      3.456566      4.478941
  C      -0.465739      0.546117      4.757937
  C      -1.404465     -0.440779      5.383986
  C      -2.412654     -1.106677      4.782723
  C      -2.966148     -0.875921      3.449796
  N      -2.837381      0.342921      2.912902
  C      -3.388007      0.552962      1.695986
  N      -4.110638     -0.285839      0.978268
  C      -4.272077     -1.537984      1.501177
  C      -5.040006     -2.485010      0.782019
  C      -5.180985     -3.769229      1.265146
  C      -4.554134     -4.154478      2.472904
  C      -3.811737     -3.247189      3.201919
  C      -3.670474     -1.911816      2.748249
  C      -3.444344      0.419299      7.721182
  C      -4.592880      1.068174      8.438870
  C      -5.893320      1.097366      8.072831
  C      -6.528683      0.497684      6.898611
  N      -5.765925     -0.055640      5.950017
  C      -6.369960     -0.568957      4.857398
  N      -7.660801     -0.591652      4.586699
  C      -8.477820     -0.036832      5.531218
  C      -9.873865     -0.025905      5.295445
  C     -10.731654      0.506819      6.234052
  C     -10.227842      1.044183      7.440734
  C      -8.870828      1.057211      7.691198
  C      -7.958466      0.526261      6.744306
  H      -4.220905      5.703672      7.197586
  H      -4.431140      4.353335      8.338768
  H      -4.306090      2.863791      5.934412
  H      -6.498411      4.951177      6.195768
  H      -5.747094      1.537927      2.125060
  H     -10.244577      2.413353      2.080599
  H     -11.819339      3.598740      3.624225
  H     -10.965419      4.649771      5.710401
  H      -8.569328      4.562437      6.272201
  H       0.559163      0.154502      4.911145
  H      -0.658518      0.584364      3.673512
  H      -1.185295     -0.705874      6.420257
  H      -2.895845     -1.899014      5.358237
  H      -3.226196      1.550123      1.272917
  H      -5.497087     -2.166232     -0.155314
  H      -5.771417     -4.499399      0.709685
  H      -4.657913     -5.180340      2.829095
  H      -3.323015     -3.572518      4.120245
  H      -3.086612     -0.438749      8.323352
  H      -3.790060      0.024629      6.761569
  H      -4.324204      1.596095      9.360888
  H      -6.564716      1.650112      8.730678
  H      -5.693172     -1.003891      4.113671
  H     -10.234512     -0.449535      4.357608
  H     -11.807131      0.512221      6.050111
  H     -10.919908      1.452668      8.178590
  H      -8.508429      1.471175      8.631680
  N      -2.328850      3.852644      4.568432
  N      -2.955575      4.554086      3.696500
  H      -3.310818      5.487347      3.924139
  H      -3.038523      4.221074      2.733749
93
Coordinates from ORCA-job orca E -6255.215735389404
  N      -2.616463      4.308056      7.265728
  Mo     -2.106207      2.771380      6.093568
  N      -2.332403      1.337314      7.507819
  C      -1.238388      1.254004      8.466455
  C      -0.628444      2.628502      8.720336
  N      -0.334075      3.337413      7.431937
  C      -0.333081      4.811923      7.613248
  C      -1.759145      5.242048      7.930202
  C       0.955090      2.871716      6.836502
  C       0.697372      2.672728      5.346813
  N      -0.503910      1.882177      5.295100
  H      -1.926822      6.278716      7.576152
  H      -1.937068      5.258948      9.026623
  H       0.007568      5.254038      6.667747
  H       0.373977      5.092379      8.410743
  H       1.546960      2.164969      4.862943
  H       0.557415      3.649308      4.845737
  H       1.202231      1.897359      7.278288
  H       1.757334      3.584721      7.081486
  H      -1.593850      0.868682      9.438728
  H      -0.460704      0.541964      8.118717
  H      -1.348275      3.235104      9.280932
  H       0.301058      2.555301      9.307636
  C      -4.037163      4.572033      7.275050
  C      -4.743662      3.762926      6.226350
  C      -5.961682      4.025338      5.728391
  C      -6.632657      3.300011      4.647537
  N      -5.877604      2.579193      3.817245
  C      -6.494272      2.007752      2.752858
  N      -7.766792      2.103928      2.408905
  C      -8.569511      2.804492      3.261531
  C      -9.951625      2.913431      2.971024
  C     -10.786998      3.591982      3.833465
  C     -10.277150      4.182044      5.014548
  C      -8.932801      4.101636      5.316432
  C      -8.045088      3.423053      4.444016
  C      -0.395343      0.511296      4.800117
  C      -1.327749     -0.484889      5.424355
  C      -2.351671     -1.132728      4.830757
  C      -2.934777     -0.848439      3.520223
  N      -2.829748      0.397413      3.045059
  C      -3.406628      0.660532      1.849087
  N      -4.130477     -0.152154      1.100551
  C      -4.270609     -1.429321      1.565898
  C      -5.045028     -2.349926      0.818851
  C      -5.170617     -3.654777      1.249012
  C      -4.522779     -4.088660      2.430134
  C      -3.772313     -3.209193      3.184961
  C      -3.644970     -1.854733      2.784687
  C      -3.416449      0.381375      7.708877
  C      -4.559274      1.019728      8.446523
  C      -5.862885      1.054253      8.092491
  C      -6.512123      0.462625      6.920666
  N      -5.763631     -0.122486      5.980580
  C      -6.380713     -0.627972      4.890199
  N      -7.672530     -0.615511      4.615927
  C      -8.473914     -0.025133      5.552259
  C      -9.868097      0.032614      5.309081
  C     -10.710416      0.609637      6.235501
  C     -10.193048      1.144332      7.438609
  C      -8.837792      1.110852      7.696773
  C      -7.939875      0.534777      6.761220
  H      -4.254906      5.647521      7.118836
  H      -4.461830      4.307503      8.271070
  H      -4.318603      2.786022      5.882548
  H      -6.492915      4.894701      6.128449
  H      -5.851118      1.417448      2.093904
  H     -10.322058      2.435840      2.062911
  H     -11.852938      3.670285      3.611883
  H     -10.955766      4.702599      5.692384
  H      -8.560041      4.549036      6.238723
  H       0.632472      0.138591      4.977843
  H      -0.566817      0.532667      3.711045
  H      -1.087650     -0.772483      6.450614
  H      -2.826377     -1.939065      5.394245
  H      -3.272374      1.681282      1.476474
  H      -5.521404     -1.994061     -0.095704
  H      -5.767242     -4.363690      0.672290
  H      -4.617491     -5.129220      2.744706
  H      -3.269254     -3.566312      4.084052
  H      -3.049301     -0.484716      8.293463
  H      -3.772467     -0.002406      6.747924
  H      -4.280053      1.545493      9.367061
  H      -6.524856      1.609860      8.757629
  H      -5.716885     -1.090954      4.151683
  H     -10.239139     -0.388965      4.373948
  H     -11.784146      0.653129      6.044333
  H     -10.873293      1.587926      8.167722
  H      -8.466241      1.524937      8.633774
  N      -2.335742      3.770887      4.524591
  N      -3.020824      4.430529      3.663630
  H      -3.422041      5.344532      3.894688
  H      -3.122386      4.070834      2.712010
93
Coordinates from ORCA-job orca E -6255.217975760046
  N      -2.643897      4.267094      7.228361
  Mo     -2.096542      2.740831      6.068386
  N      -2.315736      1.299873      7.466018
  C      -1.224691      1.234439      8.432025
  C      -0.641512      2.618702      8.699556
  N      -0.345739      3.342573      7.419057
  C      -0.377272      4.816174      7.604576
  C      -1.813195      5.214303      7.909849
  C       0.956579      2.907088      6.829220
  C       0.706398      2.689200      5.340760
  N      -0.477003      1.869232      5.297633
  H      -2.002334      6.249672      7.564213
  H      -2.004917      5.213866      9.004269
  H      -0.042712      5.266427      6.660526
  H       0.318706      5.112373      8.406039
  H       1.568797      2.196249      4.864069
  H       0.543966      3.656630      4.829728
  H       1.230813      1.944228      7.280005
  H       1.739940      3.643895      7.064562
  H      -1.576292      0.836468      9.400547
  H      -0.431403      0.541435      8.082231
  H      -1.376794      3.208784      9.258034
  H       0.282015      2.553410      9.297207
  C      -4.069093      4.512586      7.223096
  C      -4.764462      3.695208      6.171663
  C      -5.987190      3.968126      5.689335
  C      -6.697682      3.266355      4.617438
  N      -5.983796      2.526026      3.769440
  C      -6.639347      1.990388      2.707517
  N      -7.912746      2.144286      2.382620
  C      -8.672882      2.865862      3.255664
  C     -10.053956      3.037239      2.986310
  C     -10.849179      3.735154      3.870082
  C     -10.299761      4.284621      5.053827
  C      -8.956036      4.144894      5.334694
  C      -8.107933      3.445292      4.438662
  C      -0.327020      0.494057      4.825535
  C      -1.219715     -0.527902      5.469365
  C      -2.250020     -1.186060      4.900947
  C      -2.882193     -0.866319      3.620967
  N      -2.836377      0.405008      3.210392
  C      -3.461031      0.706236      2.047122
  N      -4.172685     -0.096337      1.275285
  C      -4.253280     -1.399250      1.679492
  C      -5.018528     -2.311467      0.912282
  C      -5.091816     -3.636859      1.287855
  C      -4.400388     -4.101734      2.432761
  C      -3.656268     -3.232515      3.205267
  C      -3.580970     -1.858992      2.859565
  C      -3.388392      0.330740      7.660691
  C      -4.529384      0.945209      8.421345
  C      -5.835536      0.984733      8.077758
  C      -6.495409      0.415892      6.899148
  N      -5.760440     -0.191041      5.962635
  C      -6.388766     -0.672872      4.867067
  N      -7.678991     -0.619610      4.586703
  C      -8.464788     -0.004690      5.519949
  C      -9.854756      0.103586      5.267321
  C     -10.681063      0.713598      6.186221
  C     -10.152469      1.230280      7.392816
  C      -8.801791      1.146205      7.661211
  C      -7.918781      0.535897      6.732364
  H      -4.297860      5.585066      7.064969
  H      -4.494991      4.244375      8.217266
  H      -4.339454      2.719153      5.828868
  H      -6.496827      4.845762      6.100095
  H      -6.030495      1.383899      2.031618
  H     -10.455889      2.589676      2.076095
  H     -11.913897      3.860092      3.663862
  H     -10.946887      4.820954      5.750071
  H      -8.553489      4.561536      6.258834
  H       0.712398      0.162061      5.013519
  H      -0.493444      0.489147      3.734835
  H      -0.935243     -0.827099      6.481629
  H      -2.689871     -2.015299      5.459362
  H      -3.390764      1.751615      1.730379
  H      -5.532637     -1.932113      0.027938
  H      -5.682720     -4.338284      0.696074
  H      -4.457142     -5.157028      2.704664
  H      -3.120875     -3.606720      4.078598
  H      -3.007013     -0.545165      8.220890
  H      -3.750596     -0.037033      6.695526
  H      -4.243967      1.459190      9.346822
  H      -6.490298      1.532510      8.756242
  H      -5.738648     -1.154537      4.128827
  H     -10.234294     -0.304179      4.329348
  H     -11.750756      0.798409      5.986060
  H     -10.820457      1.700711      8.116569
  H      -8.423121      1.548923      8.600206
  N      -2.343914      3.720990      4.482911
  N      -3.057455      4.347823      3.622311
  H      -3.500466      5.244106      3.849130
  H      -3.165163      3.966517      2.679125
93
Coordinates from ORCA-job orca E -6255.220578065879
  N      -2.673198      4.221216      7.193760
  Mo     -2.086162      2.716768      6.034210
  N      -2.298436      1.259915      7.400450
  C      -1.213891      1.203042      8.378681
  C      -0.659084      2.593476      8.671195
  N      -0.360709      3.341848      7.405472
  C      -0.425491      4.811718      7.608549
  C      -1.871564      5.174851      7.902463
  C       0.954467      2.943516      6.818097
  C       0.714200      2.721918      5.328334
  N      -0.449814      1.872903      5.285887
  H      -2.080557      6.211241      7.572515
  H      -2.080100      5.148416      8.993624
  H      -0.094246      5.278009      6.671080
  H       0.257621      5.115248      8.418112
  H       1.589850      2.249550      4.855035
  H       0.528375      3.683746      4.816004
  H       1.256026      1.989114      7.269128
  H       1.717276      3.701971      7.051917
  H      -1.565875      0.784765      9.338158
  H      -0.405199      0.531787      8.024784
  H      -1.410248      3.164100      9.228845
  H       0.257085      2.532188      9.280507
  C      -4.102397      4.448280      7.176715
  C      -4.789696      3.633649      6.115588
  C      -6.018178      3.918412      5.654296
  C      -6.769341      3.243027      4.592951
  N      -6.099755      2.477080      3.732695
  C      -6.795377      1.970252      2.680613
  N      -8.066405      2.180060      2.378018
  C      -8.780398      2.930426      3.264904
  C     -10.157051      3.164639      3.016317
  C     -10.908677      3.890206      3.914065
  C     -10.319907      4.406711      5.094078
  C      -8.980344      4.207101      5.354316
  C      -8.175132      3.479190      4.441058
  C      -0.255702      0.496748      4.827010
  C      -1.080314     -0.566623      5.498020
  C      -2.117067     -1.248234      4.972996
  C      -2.834510     -0.893871      3.747642
  N      -2.873358      0.400390      3.418577
  C      -3.576642      0.736567      2.310805
  N      -4.281857     -0.056237      1.524566
  C      -4.277993     -1.383038      1.851679
  C      -5.037977     -2.288916      1.071639
  C      -5.032422     -3.633723      1.376353
  C      -4.265862     -4.126534      2.460406
  C      -3.523412     -3.265371      3.242463
  C      -3.526888     -1.874135      2.967584
  C      -3.362209      0.278969      7.582490
  C      -4.498603      0.865700      8.369567
  C      -5.807089      0.910054      8.037985
  C      -6.474441      0.361394      6.852912
  N      -5.750674     -0.276426      5.928432
  C      -6.385057     -0.739581      4.828358
  N      -7.669108     -0.640870      4.534011
  C      -8.441302      0.007495      5.455251
  C      -9.823228      0.168220      5.184937
  C     -10.635276      0.816918      6.088303
  C     -10.101739      1.319909      7.298441
  C      -8.759909      1.183657      7.585173
  C      -7.890154      0.532616      6.671371
  H      -4.339490      5.519639      7.025028
  H      -4.528577      4.168944      8.167114
  H      -4.359654      2.664291      5.766769
  H      -6.503827      4.801422      6.082556
  H      -6.224339      1.338679      1.994794
  H     -10.590612      2.740917      2.109274
  H     -11.969469      4.062364      3.722781
  H     -10.933183      4.964930      5.803373
  H      -8.548379      4.598814      6.275683
  H       0.799783      0.217329      5.007947
  H      -0.431458      0.469432      3.737704
  H      -0.727399     -0.877615      6.485115
  H      -2.496494     -2.109175      5.526982
  H      -3.582589      1.800207      2.055698
  H      -5.613930     -1.888959      0.235937
  H      -5.620522     -4.329531      0.775447
  H      -4.264004     -5.195926      2.676730
  H      -2.930713     -3.654295      4.071107
  H      -2.966745     -0.608589      8.113618
  H      -3.730688     -0.067539      6.611780
  H      -4.206531      1.364682      9.301154
  H      -6.454706      1.449492      8.729319
  H      -5.747624     -1.250248      4.099436
  H     -10.206558     -0.229498      4.244347
  H     -11.697527      0.944584      5.872951
  H     -10.759019      1.822341      8.010104
  H      -8.379024      1.579023      8.526035
  N      -2.337634      3.708479      4.454370
  N      -3.061283      4.323284      3.595383
  H      -3.539521      5.201556      3.823495
  H      -3.167135      3.945381      2.650504
93
Coordinates from ORCA-job orca E -6255.223184938672
  N      -2.699925      4.177215      7.152371
  Mo     -2.075275      2.693292      5.996111
  N      -2.282183      1.226144      7.327810
  C      -1.208770      1.172750      8.324473
  C      -0.682247      2.567454      8.642389
  N      -0.377817      3.336025      7.391905
  C      -0.471652      4.801347      7.610598
  C      -1.927319      5.134851      7.888661
  C       0.948675      2.969822      6.810819
  C       0.722263      2.748409      5.318761
  N      -0.425753      1.877223      5.272689
  H      -2.150554      6.171916      7.570499
  H      -2.156267      5.086465      8.974984
  H      -0.138368      5.280933      6.680806
  H       0.197474      5.108971      8.429870
  H       1.609988      2.294352      4.850650
  H       0.517878      3.704926      4.805469
  H       1.271557      2.022950      7.262352
  H       1.692846      3.745659      7.046956
  H      -1.567254      0.734253      9.271744
  H      -0.386153      0.521807      7.970744
  H      -1.448462      3.123256      9.194179
  H       0.224597      2.509816      9.265745
  C      -4.131657      4.389635      7.125266
  C      -4.817522      3.582755      6.054393
  C      -6.051520      3.880441      5.617241
  C      -6.840246      3.229547      4.569114
  N      -6.211038      2.441000      3.699329
  C      -6.942664      1.955450      2.661743
  N      -8.208874      2.210224      2.384478
  C      -8.880663      2.986864      3.281014
  C     -10.251674      3.272107      3.052018
  C     -10.963429      4.023404      3.957954
  C     -10.340707      4.516697      5.129840
  C      -9.007045      4.268392      5.370653
  C      -8.241059      3.514670      4.445612
  C      -0.196165      0.500751      4.820118
  C      -0.942549     -0.606145      5.515378
  C      -1.983130     -1.314680      5.040221
  C      -2.798870     -0.923963      3.890085
  N      -2.928801      0.386203      3.665393
  C      -3.721400      0.756182      2.631848
  N      -4.421361     -0.020295      1.829967
  C      -4.326139     -1.364539      2.056717
  C      -5.081807     -2.258544      1.259746
  C      -4.989220     -3.616526      1.472462
  C      -4.138415     -4.136137      2.477556
  C      -3.396948     -3.287470      3.271862
  C      -3.487770     -1.885785      3.088491
  C      -3.338905      0.234439      7.493864
  C      -4.469069      0.796136      8.303723
  C      -5.779982      0.844694      7.986332
  C      -6.454141      0.309980      6.798242
  N      -5.739858     -0.358455      5.887864
  C      -6.377959     -0.808708      4.786371
  N      -7.652771     -0.670955      4.478372
  C      -8.413183      0.009292      5.385189
  C      -9.785999      0.212845      5.097272
  C     -10.585415      0.896451      5.983073
  C     -10.050157      1.392256      7.194305
  C      -8.718738      1.213714      7.499291
  C      -7.861015      0.525210      6.602712
  H      -4.371214      5.461424      6.979954
  H      -4.557052      4.100529      8.112256
  H      -4.378777      2.623195      5.701457
  H      -6.509880      4.767917      6.065287
  H      -6.405927      1.300223      1.969778
  H     -10.712639      2.865063      2.151436
  H     -12.019095      4.234061      3.780649
  H     -10.923294      5.095255      5.847659
  H      -8.549986      4.642575      6.286196
  H       0.873042      0.272235      4.987233
  H      -0.385481      0.456531      3.733469
  H      -0.514231     -0.927838      6.468155
  H      -2.291260     -2.210659      5.580949
  H      -3.810579      1.830285      2.454119
  H      -5.726762     -1.839626      0.486780
  H      -5.575019     -4.303023      0.859739
  H      -4.071861     -5.214948      2.621852
  H      -2.739490     -3.688889      4.043108
  H      -2.930075     -0.661640      7.999779
  H      -3.709953     -0.094229      6.517777
  H      -4.170514      1.281226      9.240168
  H      -6.419254      1.377830      8.689056
  H      -5.752056     -1.346540      4.068881
  H     -10.170682     -0.179778      4.155755
  H     -11.639034      1.059274      5.753142
  H     -10.698136      1.924100      7.891911
  H      -8.338209      1.606875      8.440471
  N      -2.306700      3.713422      4.436286
  N      -3.007711      4.333014      3.563603
  H      -3.509990      5.201385      3.778484
  H      -3.101575      3.973614      2.610839
93
Coordinates from ORCA-job orca E -6255.225039067074
  N      -2.723158      4.142878      7.122558
  Mo     -2.083253      2.658645      5.980347
  N      -2.278616      1.206342      7.309403
  C      -1.206287      1.158291      8.312000
  C      -0.693850      2.557177      8.627288
  N      -0.394018      3.323672      7.376611
  C      -0.503779      4.787598      7.591719
  C      -1.964157      5.105827      7.866133
  C       0.935353      2.968665      6.797159
  C       0.711348      2.729676      5.308266
  N      -0.431845      1.852756      5.273054
  H      -2.195022      6.141874      7.549251
  H      -2.200329      5.052476      8.950590
  H      -0.173194      5.265666      6.660540
  H       0.162232      5.103760      8.409965
  H       1.602096      2.277803      4.844600
  H       0.497452      3.677270      4.783661
  H       1.271576      2.032500      7.260285
  H       1.669462      3.756958      7.022645
  H      -1.565532      0.716384      9.256671
  H      -0.380522      0.513602      7.959627
  H      -1.463908      3.113192      9.172876
  H       0.211300      2.508674      9.253766
  C      -4.155665      4.347094      7.097433
  C      -4.853520      3.539428      6.032532
  C      -6.090639      3.844511      5.609863
  C      -6.893348      3.192402      4.575500
  N      -6.278315      2.369529      3.728031
  C      -7.016687      1.869798      2.703569
  N      -8.274011      2.142248      2.422180
  C      -8.932228      2.956379      3.295255
  C     -10.295481      3.264972      3.051116
  C     -10.995208      4.054260      3.930997
  C     -10.369278      4.564079      5.092716
  C      -9.043675      4.294386      5.347235
  C      -8.289178      3.503271      4.446309
  C      -0.202710      0.469305      4.833610
  C      -0.940405     -0.638705      5.534719
  C      -1.987990     -1.336781      5.064441
  C      -2.806338     -0.914372      3.927171
  N      -2.966916      0.401660      3.757513
  C      -3.751586      0.791786      2.726244
  N      -4.400943      0.030624      1.874821
  C      -4.275707     -1.319223      2.046322
  C      -4.985785     -2.200457      1.196320
  C      -4.867897     -3.561485      1.365139
  C      -4.036879     -4.097264      2.376853
  C      -3.338720     -3.260122      3.218871
  C      -3.456868     -1.858486      3.078215
  C      -3.338881      0.220621      7.489890
  C      -4.442831      0.792379      8.323711
  C      -5.758082      0.854904      8.032926
  C      -6.449097      0.307887      6.861682
  N      -5.750870     -0.420049      5.984743
  C      -6.396184     -0.891192      4.899764
  N      -7.660814     -0.723398      4.578441
  C      -8.404721      0.017280      5.450841
  C      -9.768640      0.251418      5.145384
  C     -10.550376      0.994945      5.995293
  C     -10.007763      1.521969      7.188222
  C      -8.686267      1.313172      7.511257
  C      -7.846416      0.562136      6.650663
  H      -4.393461      5.419056      6.947390
  H      -4.573697      4.061719      8.087870
  H      -4.408641      2.585423      5.684582
  H      -6.529152      4.740541      6.059640
  H      -6.488885      1.182653      2.033934
  H     -10.759874      2.844364      2.159330
  H     -12.044380      4.282679      3.741915
  H     -10.943599      5.172395      5.791160
  H      -8.584749      4.682344      6.255152
  H       0.866540      0.250814      5.010175
  H      -0.384233      0.411737      3.746250
  H      -0.494929     -0.976317      6.472995
  H      -2.289435     -2.246295      5.584258
  H      -3.881107      1.866757      2.591215
  H      -5.619280     -1.770629      0.420805
  H      -5.419675     -4.238757      0.713047
  H      -3.952361     -5.178150      2.487099
  H      -2.696978     -3.666325      3.999842
  H      -2.923347     -0.677899      7.985940
  H      -3.728154     -0.105737      6.519735
  H      -4.120409      1.280733      9.249921
  H      -6.378005      1.406045      8.738075
  H      -5.785306     -1.484765      4.215539
  H     -10.159560     -0.166543      4.218254
  H     -11.595674      1.183141      5.751069
  H     -10.642614      2.102687      7.857049
  H      -8.300885      1.732750      8.438262
  N      -2.291660      3.691012      4.439496
  N      -2.954747      4.319330      3.543181
  H      -3.471271      5.184370      3.734812
  H      -3.050884      3.968105      2.589127
93
Coordinates from ORCA-job orca E -6255.227502612704
  N      -2.731569      4.117843      7.098765
  Mo     -2.076859      2.643686      5.955190
  N      -2.272320      1.182865      7.269106
  C      -1.201515      1.136850      8.274560
  C      -0.697460      2.535740      8.603093
  N      -0.396218      3.318573      7.361333
  C      -0.522293      4.779192      7.588865
  C      -1.985402      5.077833      7.860631
  C       0.938200      2.984094      6.780721
  C       0.716372      2.736068      5.292273
  N      -0.416964      1.845782      5.262729
  H      -2.227796      6.115425      7.559138
  H      -2.226836      5.003242      8.942957
  H      -0.197853      5.267643      6.660588
  H       0.138745      5.098592      8.410039
  H       1.612157      2.291482      4.830682
  H       0.490801      3.678737      4.763470
  H       1.292501      2.056637      7.247826
  H       1.659626      3.786224      6.998120
  H      -1.558022      0.684309      9.215357
  H      -0.370443      0.501795      7.915358
  H      -1.473327      3.080688      9.151971
  H       0.204267      2.483841      9.234501
  C      -4.166367      4.318470      7.071893
  C      -4.868295      3.516891      6.004191
  C      -6.108398      3.836926      5.601109
  C      -6.932374      3.192959      4.580205
  N      -6.335310      2.349842      3.743870
  C      -7.080881      1.848002      2.725745
  N      -8.336072      2.138274      2.441048
  C      -8.977402      2.975022      3.306302
  C     -10.335713      3.306760      3.060398
  C     -11.019509      4.119957      3.932352
  C     -10.381986      4.632386      5.088104
  C      -9.060551      4.341563      5.343928
  C      -8.322198      3.526081      4.450318
  C      -0.161619      0.462524      4.841396
  C      -0.872064     -0.653841      5.558359
  C      -1.938861     -1.343689      5.115866
  C      -2.797875     -0.898976      4.013807
  N      -2.995942      0.419172      3.894016
  C      -3.809704      0.822965      2.886530
  N      -4.447302      0.072937      2.013800
  C      -4.287834     -1.277386      2.139046
  C      -4.987915     -2.147437      1.268663
  C      -4.838846     -3.510432      1.393981
  C      -3.984013     -4.060368      2.379048
  C      -3.291714     -3.235230      3.238549
  C      -3.442801     -1.830107      3.144205
  C      -3.333023      0.198641      7.448911
  C      -4.429109      0.754419      8.304404
  C      -5.747166      0.815211      8.023416
  C      -6.440688      0.267255      6.852863
  N      -5.753576     -0.500328      6.001338
  C      -6.399741     -0.981099      4.919437
  N      -7.659860     -0.792660      4.583204
  C      -8.392990     -0.012904      5.431511
  C      -9.750267      0.242570      5.111306
  C     -10.520168      1.027140      5.935972
  C      -9.971781      1.575845      7.117581
  C      -8.657175      1.345057      7.455900
  C      -7.829453      0.550383      6.622077
  H      -4.405245      5.390532      6.927594
  H      -4.583119      4.028646      8.061801
  H      -4.431463      2.561752      5.646446
  H      -6.530737      4.738182      6.056744
  H      -6.558082      1.149311      2.065570
  H     -10.809266      2.884415      2.173797
  H     -12.064817      4.365799      3.741305
  H     -10.943872      5.259262      5.780875
  H      -8.592959      4.731215      6.247331
  H       0.913270      0.273910      5.017664
  H      -0.343451      0.384000      3.754636
  H      -0.387592     -1.008247      6.471721
  H      -2.221688     -2.262176      5.631110
  H      -3.981605      1.896417      2.793010
  H      -5.640831     -1.708315      0.514183
  H      -5.384234     -4.178900      0.726952
  H      -3.876143     -5.142526      2.454117
  H      -2.631409     -3.651642      3.998814
  H      -2.912385     -0.712158      7.917358
  H      -3.737165     -0.104920      6.479483
  H      -4.098458      1.235974      9.231590
  H      -6.365178      1.360961      8.735095
  H      -5.798155     -1.610746      4.257758
  H     -10.145186     -0.191937      4.193073
  H     -11.559434      1.233168      5.678960
  H     -10.596735      2.190421      7.765870
  H      -8.267983      1.781922      8.373696
  N      -2.294410      3.677328      4.405522
  N      -2.967893      4.293652      3.510751
  H      -3.511725      5.141955      3.707932
  H      -3.067282      3.932649      2.559243
93
Coordinates from ORCA-job orca E -6255.229568647951
  N      -2.680534      4.135384      7.044827
  Mo     -2.049430      2.616582      5.930180
  N      -2.276061      1.196239      7.298608
  C      -1.213379      1.160259      8.308258
  C      -0.678797      2.557581      8.598397
  N      -0.356518      3.303606      7.335798
  C      -0.459872      4.771025      7.528632
  C      -1.917579      5.095368      7.789448
  C       0.976758      2.934056      6.773129
  C       0.764902      2.645398      5.288818
  N      -0.379633      1.775802      5.272215
  H      -2.141640      6.130790      7.468046
  H      -2.157056      5.048477      8.874233
  H      -0.125777      5.235203      6.590830
  H       0.202182      5.100351      8.345797
  H       1.656292      2.171710      4.846632
  H       0.559168      3.578997      4.733158
  H       1.315551      2.016154      7.270373
  H       1.706052      3.733135      6.973538
  H      -1.583182      0.739407      9.259263
  H      -0.392438      0.497931      7.966495
  H      -1.448488      3.127027      9.131016
  H       0.219952      2.509465      9.234953
  C      -4.110973      4.367691      7.023559
  C      -4.842582      3.564692      5.980726
  C      -6.080141      3.915884      5.592004
  C      -6.895927      3.236387      4.595214
  N      -6.264164      2.391357      3.795418
  C      -6.964943      1.822827      2.786270
  N      -8.234585      2.036836      2.476197
  C      -8.918530      2.875328      3.309376
  C     -10.288791      3.134223      3.046189
  C     -11.011631      3.959039      3.883881
  C     -10.399317      4.554102      5.016093
  C      -9.064105      4.333529      5.288633
  C      -8.290388      3.508602      4.434080
  C      -0.133604      0.388013      4.889322
  C      -0.877010     -0.684922      5.629341
  C      -1.989660     -1.297720      5.179141
  C      -2.817364     -0.779909      4.081421
  N      -2.943125      0.557151      3.971222
  C      -3.722160      1.019300      2.950481
  N      -4.395500      0.307817      2.063047
  C      -4.319762     -1.048236      2.176024
  C      -5.060456     -1.856940      1.279806
  C      -4.991530     -3.230654      1.375561
  C      -4.174522     -3.851114      2.352060
  C      -3.438931     -3.090158      3.238936
  C      -3.510164     -1.665779      3.185112
  C      -3.356126      0.237714      7.502240
  C      -4.477308      0.799246      8.326763
  C      -5.799103      0.823085      8.024464
  C      -6.474287      0.230969      6.860327
  N      -5.775849     -0.541912      6.019520
  C      -6.412603     -1.064816      4.944130
  N      -7.685418     -0.919793      4.610600
  C      -8.436669     -0.144624      5.450652
  C      -9.809335      0.046433      5.150619
  C     -10.599782      0.815951      5.978542
  C     -10.050330      1.417756      7.136074
  C      -8.717193      1.248688      7.453944
  C      -7.873353      0.465695      6.624379
  H      -4.325335      5.441705      6.858740
  H      -4.533774      4.110127      8.021772
  H      -4.433277      2.586091      5.633434
  H      -6.495440      4.828935      6.030371
  H      -6.380646      1.148571      2.161514
  H     -10.739998      2.652605      2.177434
  H     -12.066815      4.151587      3.680791
  H     -10.991220      5.188025      5.678539
  H      -8.613887      4.783168      6.175164
  H       0.941843      0.187830      5.052621
  H      -0.331038      0.282798      3.806042
  H      -0.407077     -1.066921      6.540187
  H      -2.339776     -2.196116      5.691266
  H      -3.840456      2.101252      2.866549
  H      -5.678422     -1.364049      0.527854
  H      -5.567930     -3.852121      0.687969
  H      -4.127196     -4.940145      2.397794
  H      -2.803874     -3.578488      3.978438
  H      -2.946942     -0.670285      7.985967
  H      -3.758492     -0.072179      6.543875
  H      -4.168891      1.299125      9.251988
  H      -6.443359      1.358135      8.724014
  H      -5.788732     -1.687244      4.287268
  H     -10.203303     -0.426342      4.250010
  H     -11.653069      0.970954      5.739133
  H     -10.688640      2.021476      7.783424
  H      -8.325090      1.720112      8.355260
  N      -2.229377      3.627011      4.335052
  N      -2.845818      4.241858      3.400970
  H      -3.374836      5.107133      3.576424
  H      -2.936361      3.843544      2.458046
93
Coordinates from ORCA-job orca E -6255.235958425193
  N      -2.694272      4.122866      7.005957
  Mo     -2.067536      2.598635      5.883418
  N      -2.294035      1.182568      7.263662
  C      -1.233544      1.147000      8.278646
  C      -0.691351      2.542974      8.565618
  N      -0.365935      3.287893      7.300954
  C      -0.469840      4.755246      7.496533
  C      -1.928167      5.075662      7.758661
  C       0.968348      2.920275      6.738534
  C       0.759960      2.621570      5.253332
  N      -0.384511      1.750491      5.241002
  H      -2.151638      6.114145      7.446175
  H      -2.165413      5.021728      8.843922
  H      -0.136467      5.222544      6.559893
  H       0.191626      5.083924      8.314668
  H       1.652893      2.144859      4.817803
  H       0.555540      3.551547      4.690616
  H       1.311275      2.006395      7.241185
  H       1.693834      3.723646      6.935342
  H      -1.606477      0.728403      9.229365
  H      -0.413742      0.482290      7.940023
  H      -1.459923      3.114930      9.097078
  H       0.207000      2.494724      9.202782
  C      -4.122657      4.367706      6.998892
  C      -4.879055      3.582776      5.961449
  C      -6.121662      3.960882      5.605919
  C      -6.979687      3.304138      4.627682
  N      -6.395824      2.449766      3.799194
  C      -7.140659      1.906813      2.808149
  N      -8.416068      2.147608      2.541599
  C      -9.052078      2.993673      3.403295
  C     -10.424514      3.282049      3.190759
  C     -11.099036      4.119026      4.057895
  C     -10.433733      4.696772      5.168477
  C      -9.094147      4.445894      5.392418
  C      -8.370670      3.606683      4.509030
  C      -0.124864      0.357035      4.890798
  C      -0.830850     -0.701945      5.685670
  C      -1.944641     -1.329219      5.269756
  C      -2.778755     -0.830907      4.175201
  N      -2.981027      0.500192      4.085326
  C      -3.751360      0.932398      3.043521
  N      -4.339934      0.194840      2.116984
  C      -4.195327     -1.155575      2.214174
  C      -4.855633     -1.990220      1.280212
  C      -4.718074     -3.360081      1.366700
  C      -3.909345     -3.946492      2.371108
  C      -3.250164     -3.157856      3.293538
  C      -3.395429     -1.739330      3.249606
  C      -3.377215      0.226563      7.466706
  C      -4.509934      0.783560      8.280693
  C      -5.831552      0.801834      7.968612
  C      -6.502161      0.217045      6.798098
  N      -5.808847     -0.560655      5.957107
  C      -6.445801     -1.070850      4.874137
  N      -7.715215     -0.911510      4.533788
  C      -8.463062     -0.134428      5.374491
  C      -9.832275      0.069353      5.070770
  C     -10.619179      0.844153      5.899024
  C     -10.067042      1.440626      7.057592
  C      -8.735329      1.259104      7.378397
  C      -7.897228      0.467668      6.551752
  H      -4.327560      5.445302      6.844430
  H      -4.538995      4.108213      7.999988
  H      -4.486713      2.600327      5.600527
  H      -6.510116      4.874998      6.065684
  H      -6.582550      1.234205      2.158065
  H     -10.916821      2.814537      2.336661
  H     -12.156464      4.335629      3.893811
  H     -10.987816      5.341506      5.853122
  H      -8.600999      4.882529      6.262861
  H       0.957014      0.178819      5.031576
  H      -0.343115      0.212699      3.814995
  H      -0.328118     -1.068541      6.584610
  H      -2.274001     -2.233263      5.786179
  H      -3.952976      2.000419      2.985309
  H      -5.468769     -1.521736      0.508888
  H      -5.232991     -4.004006      0.651344
  H      -3.806857     -5.032082      2.410006
  H      -2.621210     -3.621127      4.053951
  H      -2.972119     -0.683575      7.949858
  H      -3.775915     -0.083902      6.504618
  H      -4.212162      1.284879      9.208617
  H      -6.482673      1.329104      8.667866
  H      -5.820908     -1.688463      4.213661
  H     -10.227712     -0.397649      4.167686
  H     -11.670692      1.008430      5.657527
  H     -10.701478      2.050332      7.703319
  H      -8.338899      1.727592      8.279566
  N      -2.221011      3.625173      4.291040
  N      -2.806570      4.264577      3.352526
  H      -3.336422      5.127370      3.539857
  H      -2.885960      3.884138      2.400089
93
Coordinates from ORCA-job orca E -6255.229692002476
  N      -2.756379      4.110027      7.018034
  Mo     -2.117536      2.605955      5.837400
  N      -2.312848      1.151922      7.221877
  C      -1.249683      1.106471      8.247134
  C      -0.713365      2.505232      8.559014
  N      -0.396363      3.279403      7.302329
  C      -0.517512      4.744189      7.535404
  C      -1.986924      5.043945      7.801804
  C       0.945214      2.935069      6.732591
  C       0.748812      2.663825      5.230621
  N      -0.399011      1.778113      5.183862
  H      -2.214734      6.091453      7.520711
  H      -2.219324      4.960037      8.886179
  H      -0.185038      5.241684      6.614441
  H       0.137643      5.056913      8.364875
  H       1.649899      2.205453      4.794687
  H       0.544671      3.605659      4.688583
  H       1.295049      2.011535      7.214577
  H       1.660521      3.740854      6.956163
  H      -1.620237      0.668180      9.189594
  H      -0.423002      0.458220      7.904530
  H      -1.486470      3.061534      9.099902
  H       0.186566      2.457646      9.193269
  C      -4.186621      4.355969      7.030685
  C      -4.955365      3.601236      5.978953
  C      -6.204870      3.992769      5.647198
  C      -7.106248      3.381700      4.666865
  N      -6.604410      2.522228      3.770939
  C      -7.432760      2.054224      2.807657
  N      -8.704139      2.362753      2.618443
  C      -9.255255      3.206894      3.534491
  C     -10.618613      3.563353      3.403365
  C     -11.206557      4.400771      4.328781
  C     -10.460513      4.908405      5.416351
  C      -9.125780      4.587258      5.561736
  C      -8.488549      3.745118      4.619456
  C      -0.117559      0.385418      4.811576
  C      -0.780807     -0.699757      5.620110
  C      -1.864560     -1.385397      5.238780
  C      -2.735409     -0.977568      4.159956
  N      -3.089115      0.313540      4.042414
  C      -3.878916      0.629593      2.981863
  N      -4.344512     -0.188012      2.059096
  C      -4.050902     -1.510826      2.191508
  C      -4.581475     -2.445654      1.272436
  C      -4.285278     -3.786691      1.417074
  C      -3.445123     -4.229947      2.467253
  C      -2.915353     -3.331297      3.369802
  C      -3.225061     -1.960030      3.260217
  C      -3.394665      0.186919      7.398398
  C      -4.525231      0.755187      8.210664
  C      -5.840383      0.799944      7.889653
  C      -6.511476      0.254292      6.710535
  N      -5.830123     -0.525911      5.866445
  C      -6.467258     -0.996814      4.772500
  N      -7.720397     -0.799058      4.416428
  C      -8.458546     -0.018306      5.258055
  C      -9.812143      0.230180      4.934596
  C     -10.590302      1.015428      5.759829
  C     -10.042750      1.577595      6.933411
  C      -8.723109      1.352311      7.272113
  C      -7.895525      0.549067      6.449378
  H      -4.394114      5.438789      6.912760
  H      -4.597435      4.065762      8.026325
  H      -4.570888      2.628869      5.582502
  H      -6.577532      4.894169      6.142331
  H      -6.945539      1.375359      2.098818
  H     -11.176038      3.148266      2.562999
  H     -12.258616      4.672337      4.227970
  H     -10.947686      5.555918      6.146949
  H      -8.567124      4.971650      6.415908
  H       0.966382      0.221886      4.940583
  H      -0.334825      0.242166      3.734627
  H      -0.243554     -1.049285      6.502864
  H      -2.125354     -2.309661      5.758328
  H      -4.213805      1.654725      2.919040
  H      -5.222258     -2.078622      0.470336
  H      -4.697813     -4.514785      0.717041
  H      -3.214797     -5.292070      2.558543
  H      -2.262917     -3.672839      4.172374
  H      -3.008046     -0.735231      7.874696
  H      -3.788471     -0.118848      6.412962
  H      -4.229320      1.244401      9.145678
  H      -6.487314      1.327040      8.590249
  H      -5.847183     -1.608671      4.112535
  H     -10.204655     -0.210456      4.017725
  H     -11.631846      1.213565      5.503345
  H     -10.669893      2.196967      7.576019
  H      -8.325892      1.797346      8.183457
  N      -2.248978      3.679998      4.285869
  N      -2.812707      4.379798      3.364493
  H      -3.336471      5.230060      3.602074
  H      -2.883584      4.051027      2.395932
93
Coordinates from ORCA-job orca E -6255.240500457327
  N      -2.752126      4.069042      6.965543
  Mo     -2.085795      2.546461      5.830251
  N      -2.287559      1.137376      7.245029
  C      -1.234900      1.112562      8.280481
  C      -0.713268      2.516105      8.567804
  N      -0.389620      3.263080      7.302569
  C      -0.528047      4.729074      7.503096
  C      -2.002825      5.020387      7.744446
  C       0.958379      2.915250      6.756709
  C       0.778742      2.612015      5.263678
  N      -0.363804      1.724166      5.215919
  H      -2.234158      6.061546      7.442871
  H      -2.254105      4.952005      8.825525
  H      -0.187136      5.207443      6.575358
  H       0.114293      5.064856      8.333035
  H       1.685584      2.150811      4.844037
  H       0.574650      3.542336      4.704000
  H       1.311360      2.008252      7.265448
  H       1.664562      3.732864      6.965620
  H      -1.616133      0.693303      9.226414
  H      -0.406019      0.458243      7.959365
  H      -1.492981      3.083829      9.086740
  H       0.180457      2.486767      9.211428
  C      -4.184260      4.307239      6.960398
  C      -4.952634      3.535412      5.916889
  C      -6.192828      3.920978      5.566129
  C      -7.049268      3.265537      4.580220
  N      -6.476119      2.396137      3.743813
  C      -7.236618      1.871702      2.758022
  N      -8.503413      2.133505      2.499459
  C      -9.127239      2.990134      3.357896
  C     -10.493459      3.297761      3.145649
  C     -11.154440      4.144412      4.007674
  C     -10.483495      4.712831      5.114093
  C      -9.150488      4.441379      5.338646
  C      -8.438548      3.589415      4.460550
  C      -0.093986      0.324242      4.857695
  C      -0.787223     -0.764448      5.631173
  C      -1.911924     -1.377071      5.235405
  C      -2.780662     -0.857546      4.191266
  N      -3.048607      0.460729      4.162437
  C      -3.832865      0.898422      3.139073
  N      -4.351593      0.178469      2.170760
  C      -4.142839     -1.167556      2.208164
  C      -4.740905     -1.997032      1.231257
  C      -4.538750     -3.360007      1.277372
  C      -3.727049     -3.935557      2.283214
  C      -3.130412     -3.144271      3.241153
  C      -3.343702     -1.747133      3.232398
  C      -3.373577      0.187571      7.460185
  C      -4.465461      0.777754      8.301992
  C      -5.788705      0.825237      8.031100
  C      -6.493842      0.259601      6.881865
  N      -5.830775     -0.545362      6.046201
  C      -6.491442     -1.038252      4.977963
  N      -7.749987     -0.845006      4.646994
  C      -8.469029     -0.041483      5.485109
  C      -9.830316      0.199915      5.186864
  C     -10.587666      1.007269      6.006342
  C     -10.013917      1.600751      7.150793
  C      -8.688833      1.383408      7.465821
  C      -7.881428      0.556265      6.647105
  H      -4.388435      5.387965      6.819274
  H      -4.598854      4.036852      7.958757
  H      -4.564743      2.565663      5.544485
  H      -6.576237      4.831147      6.034750
  H      -6.693184      1.180965      2.104454
  H     -10.992995      2.836882      2.293349
  H     -12.207256      4.377111      3.842974
  H     -11.028551      5.368069      5.794265
  H      -8.651729      4.873437      6.205540
  H       0.986165      0.149582      5.000432
  H      -0.301375      0.189140      3.778424
  H      -0.260105     -1.166741      6.497640
  H      -2.223818     -2.300526      5.725457
  H      -4.098939      1.951645      3.136570
  H      -5.359949     -1.532225      0.464036
  H      -5.005334     -4.005376      0.532397
  H      -3.573078     -5.014761      2.295284
  H      -2.500304     -3.590973      4.009317
  H      -2.979022     -0.727984      7.942623
  H      -3.798083     -0.128801      6.495763
  H      -4.133464      1.279792      9.217739
  H      -6.407513      1.365045      8.746316
  H      -5.888715     -1.673606      4.323372
  H     -10.244111     -0.263975      4.291745
  H     -11.634047      1.199612      5.768678
  H     -10.625667      2.238931      7.788672
  H      -8.272458      1.855151      8.354063
  N      -2.188500      3.591738      4.285233
  N      -2.717672      4.276824      3.336116
  H      -3.255794      5.128596      3.531085
  H      -2.761462      3.947531      2.368613
93
Coordinates from ORCA-job orca E -6255.234935059055
  N      -2.715313      4.031530      6.922314
  Mo     -2.073191      2.465799      5.832465
  N      -2.265858      1.131804      7.320445
  C      -1.207731      1.136684      8.329891
  C      -0.669372      2.538885      8.550087
  N      -0.359762      3.226553      7.256883
  C      -0.487795      4.695290      7.399682
  C      -1.950692      5.000142      7.651558
  C       0.974662      2.847829      6.713403
  C       0.774055      2.493324      5.242173
  N      -0.365690      1.622068      5.230312
  H      -2.180709      6.031201      7.317618
  H      -2.184196      4.973517      8.739003
  H      -0.156857      5.137030      6.449748
  H       0.164799      5.061365      8.209130
  H       1.670778      2.008393      4.825250
  H       0.571309      3.409206      4.656858
  H       1.327940      1.959562      7.253091
  H       1.689631      3.667563      6.879490
  H      -1.582434      0.764607      9.298430
  H      -0.391847      0.451317      8.023308
  H      -1.437656      3.131792      9.058800
  H       0.234727      2.529437      9.180344
  C      -4.142106      4.287457      6.940800
  C      -4.944734      3.498318      5.941662
  C      -6.179015      3.889583      5.592702
  C      -6.976609      3.165819      4.616830
  N      -6.301279      2.290916      3.887938
  C      -6.940393      1.664625      2.880305
  N      -8.198706      1.835113      2.501735
  C      -8.932458      2.708580      3.257092
  C     -10.293063      2.930235      2.922710
  C     -11.060341      3.794645      3.678292
  C     -10.504980      4.467530      4.796120
  C      -9.180936      4.280249      5.140456
  C      -8.363350      3.410454      4.375554
  C      -0.146138      0.219940      4.924787
  C      -0.910386     -0.771629      5.737681
  C      -2.093531     -1.254365      5.318665
  C      -2.865987     -0.626325      4.233555
  N      -2.989851      0.727743      4.225433
  C      -3.701124      1.279136      3.187531
  N      -4.272433      0.640481      2.186990
  C      -4.207199     -0.720895      2.186967
  C      -4.866925     -1.433952      1.157288
  C      -4.823755     -2.811587      1.139766
  C      -4.111449     -3.526436      2.132345
  C      -3.452129     -2.862981      3.148575
  C      -3.500530     -1.431606      3.215689
  C      -3.355996      0.212264      7.605378
  C      -4.442644      0.827057      8.433672
  C      -5.770945      0.846648      8.165500
  C      -6.473655      0.229527      7.033358
  N      -5.807573     -0.599268      6.217744
  C      -6.467890     -1.134157      5.160044
  N      -7.736277     -0.959500      4.829129
  C      -8.457657     -0.133532      5.648586
  C      -9.823888      0.093813      5.348743
  C     -10.580998      0.927688      6.146665
  C     -10.001188      1.564355      7.269408
  C      -8.671044      1.363151      7.584429
  C      -7.864306      0.509033      6.789565
  H      -4.333930      5.365252      6.769557
  H      -4.541929      4.057701      7.956201
  H      -4.582685      2.514690      5.591866
  H      -6.577562      4.814836      6.017937
  H      -6.296993      0.981703      2.326041
  H     -10.701971      2.392852      2.065411
  H     -12.107981      3.961581      3.419042
  H     -11.132841      5.136062      5.388345
  H      -8.771097      4.792451      6.012614
  H       0.928763     -0.006423      5.038650
  H      -0.399174      0.057899      3.858655
  H      -0.429514     -1.201682      6.621070
  H      -2.528942     -2.128993      5.806992
  H      -3.863741      2.360460      3.202576
  H      -5.406797     -0.866178      0.397686
  H      -5.340181     -3.362371      0.351284
  H      -4.082473     -4.616523      2.087779
  H      -2.899210     -3.446289      3.887385
  H      -2.958737     -0.683948      8.121691
  H      -3.805942     -0.127127      6.682699
  H      -4.107199      1.367043      9.326935
  H      -6.397331      1.403838      8.864375
  H      -5.860704     -1.785976      4.514369
  H     -10.241507     -0.400935      4.470459
  H     -11.630922      1.107602      5.908300
  H     -10.611904      2.223772      7.888972
  H      -8.248891      1.869579      8.452881
  N      -2.178133      3.451504      4.243817
  N      -2.682683      4.107817      3.272169
  H      -3.213654      4.973745      3.439325
  H      -2.723445      3.732868      2.316865
93
Coordinates from ORCA-job orca E -6255.243880009324
  N      -2.748976      4.013042      6.899493
  Mo     -2.074152      2.466517      5.790813
  N      -2.271929      1.114004      7.262584
  C      -1.228373      1.112188      8.294557
  C      -0.704650      2.516986      8.543887
  N      -0.383600      3.226296      7.263371
  C      -0.531423      4.691920      7.425938
  C      -2.002935      4.974872      7.660545
  C       0.962683      2.870869      6.733022
  C       0.791157      2.535649      5.250604
  N      -0.341594      1.649693      5.204650
  H      -2.238455      6.010739      7.344343
  H      -2.252995      4.924774      8.743632
  H      -0.191600      5.152211      6.488216
  H       0.104414      5.053627      8.250579
  H       1.701082      2.068334      4.842864
  H       0.587871      3.457440      4.675486
  H       1.320206      1.979176      7.264759
  H       1.664352      3.697293      6.920897
  H      -1.616654      0.721262      9.249929
  H      -0.401774      0.440693      7.992740
  H      -1.484465      3.096901      9.049561
  H       0.190493      2.506367      9.186698
  C      -4.177377      4.261738      6.920367
  C      -4.979489      3.495091      5.904443
  C      -6.219962      3.898486      5.575448
  C      -7.074811      3.217818      4.610050
  N      -6.485765      2.314884      3.832705
  C      -7.217616      1.734516      2.859101
  N      -8.482841      1.971912      2.556910
  C      -9.125184      2.872087      3.357507
  C     -10.489667      3.162148      3.105498
  C     -11.168229      4.054356      3.909895
  C     -10.517221      4.687417      4.996591
  C      -9.187063      4.431442      5.261029
  C      -8.459124      3.531082      4.444558
  C      -0.084161      0.251923      4.878220
  C      -0.800470     -0.782798      5.692076
  C      -1.979439     -1.303438      5.319838
  C      -2.810694     -0.718566      4.267285
  N      -3.051989      0.615895      4.266230
  C      -3.821629      1.094162      3.236465
  N      -4.326388      0.408096      2.234260
  C      -4.138063     -0.940252      2.231889
  C      -4.724346     -1.718631      1.206135
  C      -4.556411     -3.087214      1.205856
  C      -3.789279     -3.721041      2.212497
  C      -3.200298     -2.985250      3.220520
  C      -3.378561     -1.572402      3.263805
  C      -3.369162      0.192869      7.522418
  C      -4.459150      0.802996      8.351464
  C      -5.786620      0.829178      8.081358
  C      -6.490017      0.229304      6.942728
  N      -5.831456     -0.606198      6.129824
  C      -6.493403     -1.126419      5.068909
  N      -7.755452     -0.936917      4.732877
  C      -8.470806     -0.105286      5.549919
  C      -9.832331      0.136750      5.245547
  C     -10.583084      0.977543      6.040753
  C     -10.000682      1.607694      7.163863
  C      -8.674328      1.392231      7.482961
  C      -7.875144      0.529009      6.692119
  H      -4.372449      5.343033      6.773583
  H      -4.576220      4.008872      7.930704
  H      -4.605532      2.524197      5.533896
  H      -6.595257      4.815867      6.035978
  H      -6.648137      1.021583      2.261847
  H     -10.973487      2.653832      2.270390
  H     -12.219184      4.274488      3.713775
  H     -11.075555      5.380085      5.628387
  H      -8.701883      4.913893      6.110419
  H       0.997613      0.063159      4.987544
  H      -0.331365      0.089313      3.809998
  H      -0.278624     -1.209119      6.552135
  H      -2.362125     -2.196598      5.817831
  H      -4.094707      2.145106      3.263666
  H      -5.309703     -1.210302      0.438982
  H      -5.016124     -3.692506      0.422932
  H      -3.661345     -4.804035      2.184940
  H      -2.600538     -3.494401      3.975870
  H      -2.982116     -0.713821      8.028099
  H      -3.811749     -0.135370      6.583212
  H      -4.127234      1.332363      9.251975
  H      -6.412227      1.378524      8.785945
  H      -5.890645     -1.781487      4.426105
  H     -10.251712     -0.352522      4.365707
  H     -11.629847      1.168101      5.799609
  H     -10.605942      2.273928      7.780375
  H      -8.249048      1.895220      8.351190
  N      -2.132407      3.513159      4.233935
  N      -2.566882      4.215640      3.258334
  H      -3.108990      5.073984      3.426515
  H      -2.551530      3.888572      2.284959
93
Coordinates from ORCA-job orca E -6255.246592081350
  N      -2.778569      3.961495      6.879531
  Mo     -2.066475      2.425734      5.772271
  N      -2.256614      1.078163      7.249539
  C      -1.221679      1.084095      8.288597
  C      -0.721411      2.496152      8.543938
  N      -0.401857      3.209176      7.267999
  C      -0.574156      4.671915      7.427047
  C      -2.052213      4.931876      7.649297
  C       0.953835      2.877482      6.751744
  C       0.799868      2.549972      5.265233
  N      -0.316753      1.643331      5.198343
  H      -2.299744      5.965854      7.334152
  H      -2.311828      4.876192      8.730180
  H      -0.233720      5.137166      6.492268
  H       0.048755      5.044765      8.256823
  H       1.721843      2.103785      4.861198
  H       0.584181      3.472916      4.697121
  H       1.323978      1.989830      7.281757
  H       1.640035      3.715223      6.947713
  H      -1.612800      0.686897      9.240163
  H      -0.384682      0.423962      7.994032
  H      -1.512787      3.064556      9.044262
  H       0.168409      2.497355      9.194155
  C      -4.208657      4.191960      6.906188
  C      -5.004265      3.431405      5.882134
  C      -6.243360      3.831588      5.546592
  C      -7.083605      3.163580      4.558449
  N      -6.480449      2.276383      3.767180
  C      -7.200719      1.715535      2.774943
  N      -8.461953      1.954172      2.468266
  C      -9.119018      2.834935      3.279017
  C     -10.481074      3.123592      3.015903
  C     -11.172126      3.999683      3.823560
  C     -10.536992      4.619203      4.925050
  C      -9.210399      4.364254      5.200957
  C      -8.468682      3.478561      4.382026
  C      -0.036530      0.252479      4.849849
  C      -0.740826     -0.812919      5.638217
  C      -1.938821     -1.305478      5.295391
  C      -2.800304     -0.686825      4.291379
  N      -3.025564      0.650165      4.316718
  C      -3.833051      1.143533      3.324290
  N      -4.377375      0.476838      2.337333
  C      -4.192997     -0.872104      2.305207
  C      -4.808232     -1.634547      1.285879
  C      -4.635819     -3.001766      1.259059
  C      -3.832739     -3.645321      2.229536
  C      -3.215607     -2.920883      3.227049
  C      -3.401325     -1.516829      3.296830
  C      -3.355880      0.161216      7.506012
  C      -4.418814      0.790760      8.354498
  C      -5.746007      0.838267      8.106874
  C      -6.468324      0.256117      6.976054
  N      -5.824006     -0.584952      6.159785
  C      -6.498180     -1.091713      5.105606
  N      -7.757638     -0.891493      4.781001
  C      -8.459022     -0.054799      5.603280
  C      -9.821070      0.194642      5.311170
  C     -10.558969      1.039120      6.110918
  C      -9.963494      1.667106      7.226422
  C      -8.637537      1.443709      7.534236
  C      -7.851116      0.574094      6.738598
  H      -4.414252      5.273253      6.770345
  H      -4.603680      3.927224      7.915292
  H      -4.617861      2.473873      5.501584
  H      -6.626853      4.740314      6.016956
  H      -6.621747      1.021806      2.159114
  H     -10.952890      2.627307      2.167373
  H     -12.220936      4.218632      3.617908
  H     -11.104928      5.300967      5.559146
  H      -8.737921      4.836764      6.061976
  H       1.046956      0.075931      4.956431
  H      -0.281365      0.106971      3.778160
  H      -0.203733     -1.264383      6.474496
  H      -2.326979     -2.195983      5.793033
  H      -4.089456      2.195433      3.365922
  H      -5.417777     -1.115642      0.545938
  H      -5.116993     -3.597103      0.482135
  H      -3.697785     -4.726224      2.181314
  H      -2.581858     -3.433358      3.951322
  H      -2.980205     -0.756062      8.002152
  H      -3.816214     -0.154546      6.564967
  H      -4.064841      1.308403      9.253365
  H      -6.352843      1.389771      8.824117
  H      -5.910761     -1.752950      4.460860
  H     -10.250671     -0.292421      4.435654
  H     -11.606069      1.235577      5.878662
  H     -10.558730      2.338233      7.846374
  H      -8.203344      1.945598      8.397501
  N      -2.101923      3.491165      4.234918
  N      -2.492902      4.211459      3.252474
  H      -3.051812      5.060020      3.407558
  H      -2.428677      3.908645      2.276057
93
Coordinates from ORCA-job orca E -6255.247875645457
  N      -2.821233      3.906695      6.874560
  Mo     -2.095051      2.366282      5.765185
  N      -2.263652      1.040984      7.282800
  C      -1.223044      1.063970      8.300736
  C      -0.731746      2.483065      8.532552
  N      -0.432801      3.180552      7.247576
  C      -0.618529      4.642006      7.387609
  C      -2.093653      4.887057      7.625606
  C       0.921527      2.862405      6.730075
  C       0.759980      2.526070      5.247946
  N      -0.336486      1.600464      5.184246
  H      -2.356068      5.917812      7.309269
  H      -2.336140      4.837559      8.711695
  H      -0.293348      5.101801      6.444673
  H       0.007256      5.033683      8.207405
  H       1.686818      2.094110      4.838430
  H       0.526835      3.445937      4.680627
  H       1.310723      1.983624      7.261957
  H       1.598382      3.711152      6.913457
  H      -1.599600      0.678150      9.263662
  H      -0.383509      0.403563      8.008624
  H      -1.523519      3.046462      9.037867
  H       0.165323      2.500833      9.172824
  C      -4.246285      4.129489      6.931576
  C      -5.051678      3.371245      5.922633
  C      -6.290640      3.771236      5.582533
  C      -7.117485      3.116784      4.571630
  N      -6.503473      2.240246      3.772162
  C      -7.208221      1.707548      2.753761
  N      -8.462822      1.958273      2.427829
  C      -9.132509      2.824429      3.244577
  C     -10.488156      3.123030      2.963216
  C     -11.190494      3.985917      3.774467
  C     -10.572702      4.582852      4.897125
  C      -9.252420      4.317301      5.191593
  C      -8.498450      3.442259      4.371621
  C      -0.043630      0.214963      4.840918
  C      -0.769478     -0.823892      5.641644
  C      -1.983168     -1.261188      5.293697
  C      -2.777361     -0.632592      4.244124
  N      -2.965121      0.713481      4.216842
  C      -3.724320      1.186323      3.172860
  N      -4.235890      0.502620      2.185353
  C      -4.071358     -0.849324      2.196514
  C      -4.644117     -1.628960      1.166373
  C      -4.491551     -2.999210      1.185149
  C      -3.747895     -3.622758      2.214108
  C      -3.173693     -2.878140      3.222433
  C      -3.343937     -1.474246      3.245282
  C      -3.366049      0.139353      7.557905
  C      -4.406117      0.795672      8.417681
  C      -5.732162      0.859610      8.181551
  C      -6.468222      0.302799      7.050493
  N      -5.836084     -0.525709      6.214223
  C      -6.519918     -1.002570      5.154966
  N      -7.780063     -0.789921      4.844107
  C      -8.469978      0.034397      5.687824
  C      -9.831193      0.299928      5.408045
  C     -10.556773      1.137467      6.225410
  C      -9.949399      1.742409      7.347122
  C      -8.624064      1.502804      7.642693
  C      -7.849569      0.638756      6.828605
  H      -4.460114      5.210515      6.802485
  H      -4.625800      3.865447      7.948398
  H      -4.672390      2.417881      5.532114
  H      -6.683154      4.675841      6.053586
  H      -6.620909      1.029930      2.124219
  H     -10.947084      2.645340      2.096976
  H     -12.234893      4.212260      3.554392
  H     -11.148666      5.256408      5.532932
  H      -8.793351      4.773218      6.068574
  H       1.039570      0.034008      4.937923
  H      -0.299181      0.057836      3.772064
  H      -0.254442     -1.280991      6.488311
  H      -2.434030     -2.116471      5.801010
  H      -3.963044      2.241913      3.170788
  H      -5.204944     -1.119433      0.382641
  H      -4.939859     -3.610054      0.400541
  H      -3.622108     -4.705877      2.204030
  H      -2.580282     -3.382616      3.985485
  H      -3.008001     -0.783955      8.057702
  H      -3.852125     -0.173384      6.624933
  H      -4.034928      1.309107      9.312324
  H      -6.327615      1.410704      8.907757
  H      -5.941731     -1.647383      4.488765
  H     -10.269727     -0.167717      4.526270
  H     -11.603599      1.346102      6.001981
  H     -10.534622      2.409097      7.981489
  H      -8.180173      1.987906      8.510203
  N      -2.126998      3.420972      4.224245
  N      -2.486108      4.149096      3.235747
  H      -3.052136      4.992565      3.386687
  H      -2.393549      3.834650      2.267324
93
Coordinates from ORCA-job orca E -6255.250625782529
  N      -2.793229      3.915658      6.815650
  Mo     -2.071479      2.351018      5.727946
  N      -2.266797      1.055458      7.267998
  C      -1.238203      1.080503      8.296915
  C      -0.729889      2.495461      8.515880
  N      -0.412240      3.170240      7.222799
  C      -0.584681      4.635126      7.338390
  C      -2.057887      4.896198      7.559888
  C       0.943218      2.830075      6.721675
  C       0.794836      2.475507      5.242743
  N      -0.310360      1.563148      5.179204
  H      -2.306657      5.926414      7.231042
  H      -2.309344      4.863341      8.645168
  H      -0.247124      5.077252      6.391120
  H       0.037636      5.034424      8.157296
  H       1.720946      2.026329      4.849183
  H       0.579094      3.390445      4.659973
  H       1.317342      1.955127      7.269993
  H       1.629019      3.672875      6.897915
  H      -1.628133      0.708061      9.260031
  H      -0.402747      0.406087      8.018745
  H      -1.518550      3.074273      9.008677
  H       0.162321      2.510498      9.163385
  C      -4.216186      4.161358      6.882939
  C      -5.045474      3.416175      5.884974
  C      -6.280163      3.839844      5.559361
  C      -7.121597      3.175361      4.570663
  N      -6.513564      2.283023      3.793023
  C      -7.222082      1.711997      2.798262
  N      -8.487813      1.932948      2.484256
  C      -9.152069      2.817378      3.286202
  C     -10.518817      3.086408      3.024640
  C     -11.216678      3.969500      3.821267
  C     -10.582628      4.617400      4.908847
  C      -9.251819      4.379902      5.184479
  C      -8.504527      3.484310      4.379641
  C      -0.022085      0.174206      4.854971
  C      -0.725907     -0.857182      5.685270
  C      -1.962074     -1.265821      5.376028
  C      -2.776931     -0.608766      4.352234
  N      -2.973757      0.739677      4.370814
  C      -3.740197      1.247175      3.340076
  N      -4.249383      0.591070      2.329125
  C      -4.082609     -0.759913      2.294834
  C      -4.655860     -1.501412      1.236418
  C      -4.505973     -2.872080      1.205211
  C      -3.763794     -3.536074      2.210967
  C      -3.185816     -2.832184      3.247799
  C      -3.352205     -1.421932      3.325046
  C      -3.378890      0.163489      7.546176
  C      -4.447239      0.812344      8.378806
  C      -5.777003      0.844408      8.127878
  C      -6.504394      0.257665      6.998959
  N      -5.867129     -0.571986      6.164752
  C      -6.552253     -1.072977      5.111708
  N      -7.822792     -0.886445      4.810918
  C      -8.518384     -0.064185      5.653611
  C      -9.890041      0.170308      5.390564
  C     -10.621021      1.004369      6.209469
  C     -10.007463      1.639416      7.313348
  C      -8.671799      1.430299      7.592422
  C      -7.892940      0.567587      6.780081
  H      -4.411808      5.245373      6.750733
  H      -4.592806      3.911405      7.904989
  H      -4.681370      2.455533      5.495468
  H      -6.657050      4.751309      6.029659
  H      -6.631323      1.025433      2.187830
  H     -10.989200      2.571561      2.185946
  H     -12.269082      4.173283      3.616105
  H     -11.154323      5.306663      5.532122
  H      -8.779652      4.873080      6.034735
  H       1.064102      0.001944      4.928075
  H      -0.300525     -0.000302      3.793489
  H      -0.188411     -1.323855      6.513667
  H      -2.415776     -2.114151      5.892421
  H      -3.987435      2.302805      3.373176
  H      -5.215723     -0.963030      0.471024
  H      -4.955895     -3.452622      0.398504
  H      -3.641572     -4.618710      2.159733
  H      -2.594347     -3.372597      3.986916
  H      -3.023306     -0.752237      8.061280
  H      -3.850330     -0.161249      6.617993
  H      -4.098244      1.343212      9.271738
  H      -6.389418      1.391787      8.844790
  H      -5.965162     -1.710658      4.440750
  H     -10.332584     -0.318428      4.521966
  H     -11.675746      1.187997      6.000156
  H     -10.596245      2.303978      7.947234
  H      -8.223068      1.936826      8.446211
  N      -2.048895      3.411206      4.181442
  N      -2.328835      4.145512      3.177677
  H      -2.887559      5.001776      3.295826
  H      -2.188130      3.826812      2.212612
93
Coordinates from ORCA-job orca E -6255.252091750071
  N      -2.800658      3.922083      6.846040
  Mo     -2.042055      2.387858      5.742687
  N      -2.246074      1.051769      7.242970
  C      -1.223398      1.066306      8.278495
  C      -0.738615      2.484871      8.536836
  N      -0.416213      3.192611      7.261652
  C      -0.604922      4.655164      7.398165
  C      -2.082864      4.901271      7.610043
  C       0.949240      2.877319      6.765800
  C       0.818309      2.559787      5.276419
  N      -0.274946      1.633649      5.185219
  H      -2.339794      5.933328      7.294299
  H      -2.344848      4.848615      8.691780
  H      -0.265053      5.112384      6.458944
  H       0.008645      5.049184      8.225734
  H       1.753673      2.134937      4.878153
  H       0.593443      3.484957      4.714911
  H       1.325403      1.991765      7.295194
  H       1.626583      3.720795      6.968859
  H      -1.610599      0.662404      9.229944
  H      -0.374634      0.414621      7.988157
  H      -1.538856      3.042633      9.035352
  H       0.146926      2.493772      9.193380
  C      -4.228757      4.137347      6.905648
  C      -5.028253      3.399339      5.877196
  C      -6.261775      3.807647      5.531096
  C      -7.106749      3.151414      4.535558
  N      -6.530050      2.233845      3.759817
  C      -7.277166      1.665851      2.785493
  N      -8.542215      1.916302      2.493023
  C      -9.168326      2.829674      3.290727
  C     -10.533786      3.127173      3.051056
  C     -11.196307      4.035109      3.849006
  C     -10.527043      4.679831      4.917673
  C      -9.197624      4.413358      5.171619
  C      -8.485426      3.492330      4.362907
  C       0.027923      0.255416      4.817170
  C      -0.661600     -0.819047      5.611141
  C      -1.900020     -1.250383      5.329897
  C      -2.771906     -0.630899      4.325304
  N      -2.993292      0.707991      4.331225
  C      -3.814354      1.194660      3.334497
  N      -4.372812      0.516810      2.363671
  C      -4.182469     -0.834245      2.341512
  C      -4.793938     -1.606705      1.327270
  C      -4.616440     -2.975112      1.311145
  C      -3.810071     -3.608218      2.288083
  C      -3.194319     -2.873408      3.280836
  C      -3.383197     -1.467235      3.339754
  C      -3.355968      0.144029      7.482519
  C      -4.428228      0.770338      8.327371
  C      -5.758595      0.804913      8.078993
  C      -6.492899      0.221733      6.951115
  N      -5.868776     -0.626387      6.125654
  C      -6.563040     -1.131035      5.080453
  N      -7.830843     -0.928257      4.777940
  C      -8.510716     -0.081284      5.608342
  C      -9.876518      0.180157      5.336563
  C     -10.590817      1.042970      6.139348
  C      -9.967248      1.679356      7.237531
  C      -8.638009      1.444357      7.525372
  C      -7.875316      0.553585      6.727662
  H      -4.446133      5.219945      6.798455
  H      -4.610224      3.855000      7.916969
  H      -4.642188      2.453052      5.471598
  H      -6.649724      4.712547      6.005837
  H      -6.736823      0.935521      2.177774
  H     -11.031527      2.612831      2.227876
  H     -12.247537      4.260353      3.660768
  H     -11.070359      5.388976      5.544045
  H      -8.699519      4.904036      6.008277
  H       1.115224      0.096283      4.898810
  H      -0.237515      0.114873      3.747899
  H      -0.104280     -1.292604      6.422978
  H      -2.316692     -2.106938      5.863261
  H      -4.042248      2.257309      3.360580
  H      -5.403815     -1.093451      0.583018
  H      -5.095837     -3.578153      0.538666
  H      -3.669399     -4.689168      2.249573
  H      -2.554982     -3.379581      4.003805
  H      -2.999900     -0.783976      7.974242
  H      -3.816522     -0.159028      6.539517
  H      -4.079472      1.288808      9.227471
  H      -6.367203      1.355120      8.797624
  H      -5.988599     -1.789399      4.418668
  H     -10.326571     -0.310900      4.473035
  H     -11.640174      1.247961      5.922494
  H     -10.543064      2.366343      7.859391
  H      -8.181602      1.954159      8.373440
  N      -2.019574      3.477740      4.220298
  N      -2.321202      4.230452      3.235267
  H      -2.917821      5.058791      3.366092
  H      -2.130447      3.957527      2.263980
93
Coordinates from ORCA-job orca E -6255.254153425383
  N      -2.823400      3.897665      6.834172
  Mo     -2.052662      2.359067      5.734178
  N      -2.254773      1.035790      7.251077
  C      -1.231334      1.055885      8.281568
  C      -0.749240      2.477529      8.531219
  N      -0.431150      3.177810      7.252468
  C      -0.626142      4.640136      7.377371
  C      -2.104551      4.881378      7.591568
  C       0.935570      2.867113      6.761361
  C       0.807698      2.544409      5.273299
  N      -0.279099      1.610964      5.179144
  H      -2.365590      5.912417      7.274837
  H      -2.362479      4.832011      8.674773
  H      -0.290818      5.091021      6.433534
  H      -0.012190      5.044494      8.199824
  H       1.746432      2.125068      4.877217
  H       0.578225      3.467518      4.709884
  H       1.316640      1.985680      7.294175
  H       1.608894      3.714769      6.961235
  H      -1.613173      0.654887      9.236610
  H      -0.381625      0.405008      7.991828
  H      -1.549846      3.035303      9.028994
  H       0.137340      2.491789      9.186179
  C      -4.250511      4.107025      6.914503
  C      -5.060706      3.377333      5.890844
  C      -6.293619      3.791775      5.547486
  C      -7.142825      3.139928      4.552700
  N      -6.572401      2.213192      3.780349
  C      -7.323085      1.648663      2.808490
  N      -8.585064      1.907141      2.515003
  C      -9.206087      2.829621      3.306652
  C     -10.568643      3.134523      3.063606
  C     -11.225550      4.052292      3.853670
  C     -10.552881      4.700237      4.916737
  C      -9.226013      4.426478      5.173935
  C      -8.519179      3.493542      4.374699
  C       0.038593      0.237232      4.802298
  C      -0.643868     -0.839289      5.595719
  C      -1.890929     -1.241894      5.324457
  C      -2.741417     -0.608665      4.312376
  N      -2.949242      0.732947      4.307764
  C      -3.754165      1.219228      3.296838
  N      -4.306939      0.541028      2.327641
  C      -4.129445     -0.811584      2.316405
  C      -4.734575     -1.585756      1.301003
  C      -4.569965     -2.955820      1.298965
  C      -3.783343     -3.586552      2.292227
  C      -3.173882     -2.847870      3.285304
  C      -3.349356     -1.442290      3.327522
  C      -3.367249      0.136069      7.497894
  C      -4.426818      0.774854      8.348533
  C      -5.755117      0.814050      8.104642
  C      -6.486944      0.229714      6.979923
  N      -5.861340     -0.629533      6.167767
  C      -6.552058     -1.140703      5.125811
  N      -7.816342     -0.937176      4.815896
  C      -8.496574     -0.076317      5.631007
  C      -9.858431      0.188751      5.346974
  C     -10.571751      1.069125      6.130351
  C      -9.950868      1.719954      7.220265
  C      -8.625890      1.480273      7.520557
  C      -7.864758      0.570586      6.743631
  H      -4.471706      5.190187      6.817426
  H      -4.620558      3.819583      7.929339
  H      -4.680084      2.434771      5.476451
  H      -6.677351      4.697798      6.023001
  H      -6.787903      0.916047      2.197333
  H     -11.069017      2.618073      2.243589
  H     -12.274884      4.283201      3.662933
  H     -11.091391      5.418504      5.536492
  H      -8.725815      4.921260      6.006373
  H       1.127699      0.089692      4.877263
  H      -0.231054      0.093952      3.734037
  H      -0.084576     -1.324611      6.398377
  H      -2.330308     -2.085511      5.860335
  H      -3.971856      2.282510      3.314177
  H      -5.329436     -1.072637      0.544903
  H      -5.044832     -3.561293      0.525834
  H      -3.652768     -4.668970      2.266869
  H      -2.549190     -3.351528      4.022600
  H      -3.019603     -0.795869      7.988877
  H      -3.839519     -0.164745      6.557167
  H      -4.069894      1.297338      9.243094
  H      -6.361194      1.368770      8.820801
  H      -5.979824     -1.809910      4.475248
  H     -10.305895     -0.312766      4.488402
  H     -11.618042      1.277539      5.903298
  H     -10.525269      2.422127      7.825880
  H      -8.171096      2.002602      8.361191
  N      -2.017062      3.448818      4.214653
  N      -2.290811      4.208138      3.225266
  H      -2.899877      5.028555      3.341562
  H      -2.054352      3.948389      2.262192
93
Coordinates from ORCA-job orca E -6255.255424742608
  N      -2.832013      3.881483      6.809328
  Mo     -2.040247      2.341465      5.715821
  N      -2.259282      1.023536      7.238901
  C      -1.241887      1.042116      8.271658
  C      -0.762320      2.464928      8.525053
  N      -0.436361      3.163300      7.247943
  C      -0.635409      4.625828      7.363934
  C      -2.114983      4.866307      7.567618
  C       0.935889      2.854364      6.771904
  C       0.825697      2.531230      5.283276
  N      -0.258858      1.597374      5.176432
  H      -2.374018      5.897633      7.249647
  H      -2.378380      4.818647      8.649983
  H      -0.295184      5.071635      6.419333
  H      -0.026946      5.036652      8.187315
  H       1.769567      2.112886      4.898410
  H       0.602415      3.454250      4.716236
  H       1.311020      1.972924      7.308705
  H       1.607844      3.701562      6.978920
  H      -1.624443      0.637708      9.225251
  H      -0.389653      0.392639      7.982118
  H      -1.566751      3.021427      9.018283
  H       0.119908      2.479239      9.185895
  C      -4.259953      4.082028      6.903446
  C      -5.071601      3.365675      5.872918
  C      -6.300906      3.785175      5.523764
  C      -7.145682      3.131579      4.526392
  N      -6.569857      2.206433      3.757010
  C      -7.316967      1.636492      2.785727
  N      -8.581088      1.885223      2.492223
  C      -9.207291      2.806631      3.280879
  C     -10.572734      3.099348      3.038851
  C     -11.235909      4.015017      3.826387
  C     -10.565843      4.673706      4.884749
  C      -9.235975      4.412412      5.140143
  C      -8.523105      3.480240      4.344848
  C       0.062600      0.227083      4.794805
  C      -0.627455     -0.838503      5.593570
  C      -1.886378     -1.209375      5.336113
  C      -2.730943     -0.569521      4.320332
  N      -2.935833      0.773171      4.309876
  C      -3.725363      1.261865      3.285127
  N      -4.272944      0.583098      2.314743
  C      -4.105156     -0.770751      2.312700
  C      -4.707326     -1.545023      1.296114
  C      -4.551484     -2.916260      1.300347
  C      -3.776576     -3.548487      2.301599
  C      -3.169072     -2.809918      3.296225
  C      -3.336198     -1.402230      3.332586
  C      -3.376783      0.129271      7.483434
  C      -4.429118      0.766053      8.345397
  C      -5.759998      0.806329      8.115093
  C      -6.504747      0.233738      6.993138
  N      -5.891444     -0.618883      6.164361
  C      -6.600092     -1.121931      5.129311
  N      -7.870913     -0.918045      4.844105
  C      -8.537366     -0.062417      5.676225
  C      -9.904829      0.202569      5.419827
  C     -10.603592      1.079390      6.220748
  C      -9.961708      1.727017      7.300509
  C      -8.631247      1.485742      7.574788
  C      -7.885407      0.578283      6.780565
  H      -4.486039      5.165685      6.823224
  H      -4.625281      3.781094      7.916603
  H      -4.691509      2.427608      5.448535
  H      -6.688213      4.689029      6.000259
  H      -6.782634      0.904814      2.173807
  H     -11.070297      2.575082      2.222007
  H     -12.287701      4.236015      3.637074
  H     -11.108452      5.391055      5.502129
  H      -8.738799      4.916352      5.968905
  H       1.151760      0.081733      4.869115
  H      -0.208314      0.081852      3.726801
  H      -0.070332     -1.336252      6.390297
  H      -2.340270     -2.042409      5.876671
  H      -3.925588      2.328856      3.295105
  H      -5.292756     -1.030819      0.533313
  H      -5.024303     -3.521292      0.525528
  H      -3.653499     -4.631944      2.281713
  H      -2.554062     -3.314456      4.041177
  H      -3.034874     -0.809618      7.965572
  H      -3.856240     -0.162421      6.543946
  H      -4.063503      1.282806      9.239695
  H      -6.359106      1.353156      8.843288
  H      -6.039176     -1.783621      4.460710
  H     -10.368216     -0.295221      4.567497
  H     -11.654181      1.288234      6.014637
  H     -10.524059      2.427692      7.919089
  H      -8.159753      2.005506      8.407827
  N      -1.974932      3.442438      4.202674
  N      -2.212904      4.213684      3.214766
  H      -2.828258      5.031440      3.317137
  H      -1.921812      3.972401      2.261884
93
Coordinates from ORCA-job orca E -6255.256569003978
  N      -2.838906      3.885090      6.803168
  Mo     -2.031244      2.344780      5.713121
  N      -2.263300      1.024509      7.234548
  C      -1.247410      1.045632      8.267108
  C      -0.768816      2.469943      8.522385
  N      -0.438752      3.166919      7.245132
  C      -0.639484      4.630210      7.353383
  C      -2.118531      4.871790      7.556893
  C       0.937065      2.859628      6.776255
  C       0.835890      2.538792      5.286816
  N      -0.245741      1.602231      5.175768
  H      -2.377192      5.903128      7.239089
  H      -2.379192      4.825729      8.640125
  H      -0.300703      5.069430      6.405054
  H      -0.029871      5.046946      8.172742
  H       1.782847      2.123606      4.906364
  H       0.613397      3.461576      4.718162
  H       1.307290      1.976151      7.312921
  H       1.608714      3.705280      6.990314
  H      -1.625377      0.636836      9.220848
  H      -0.392631      0.400018      7.973885
  H      -1.575051      3.025874      9.013525
  H       0.111481      2.483528      9.185736
  C      -4.267723      4.072819      6.916515
  C      -5.082504      3.368582      5.881045
  C      -6.310207      3.790565      5.529094
  C      -7.159272      3.132159      4.539268
  N      -6.593026      2.190199      3.785586
  C      -7.347416      1.610497      2.825791
  N      -8.610236      1.865155      2.529470
  C      -9.225941      2.807358      3.301412
  C     -10.588959      3.108044      3.055484
  C     -11.242708      4.044159      3.827754
  C     -10.563960      4.715617      4.872927
  C      -9.235700      4.446839      5.131100
  C      -8.532864      3.492869      4.352563
  C       0.089672      0.239504      4.772218
  C      -0.574538     -0.845344      5.566344
  C      -1.837226     -1.218432      5.332072
  C      -2.705089     -0.581103      4.333051
  N      -2.910032      0.760108      4.330819
  C      -3.699422      1.262153      3.311183
  N      -4.262226      0.589542      2.344677
  C      -4.107586     -0.766346      2.341134
  C      -4.730752     -1.533838      1.332347
  C      -4.587208     -2.906771      1.331599
  C      -3.805705     -3.549697      2.320762
  C      -3.176771     -2.818926      3.308269
  C      -3.328647     -1.407969      3.349509
  C      -3.379150      0.126750      7.476459
  C      -4.438468      0.750531      8.339824
  C      -5.770498      0.780086      8.108102
  C      -6.510170      0.204064      6.983872
  N      -5.896525     -0.655858      6.161779
  C      -6.604816     -1.165059      5.127576
  N      -7.875085     -0.957536      4.837329
  C      -8.539427     -0.089739      5.658891
  C      -9.903320      0.185029      5.392965
  C     -10.597673      1.078100      6.180861
  C      -9.954386      1.732046      7.256343
  C      -8.627439      1.480216      7.540392
  C      -7.887072      0.556156      6.760483
  H      -4.502238      5.155981      6.857312
  H      -4.623764      3.753352      7.927424
  H      -4.706790      2.432135      5.444819
  H      -6.697116      4.696426      6.002105
  H      -6.828037      0.861578      2.223691
  H     -11.092140      2.573458      2.248783
  H     -12.292947      4.271165      3.636579
  H     -11.098220      5.449562      5.478131
  H      -8.733354      4.962941      5.949304
  H       1.181467      0.112631      4.837351
  H      -0.185504      0.104107      3.703968
  H       0.000951     -1.350365      6.345474
  H      -2.274997     -2.058816      5.874677
  H      -3.876993      2.334014      3.329288
  H      -5.321998     -1.013238      0.578290
  H      -5.076558     -3.505082      0.561738
  H      -3.695790     -4.634561      2.297765
  H      -2.560660     -3.327450      4.049054
  H      -3.033679     -0.813323      7.953857
  H      -3.854382     -0.165158      6.536262
  H      -4.076657      1.270778      9.233375
  H      -6.375081      1.322945      8.835283
  H      -6.045579     -1.834510      4.463729
  H     -10.366957     -0.317095      4.543228
  H     -11.645121      1.295135      5.967010
  H     -10.512330      2.446345      7.863332
  H      -8.153448      2.006045      8.368498
  N      -1.954860      3.450975      4.200993
  N      -2.200194      4.232475      3.223487
  H      -2.827442      5.040334      3.332927
  H      -1.877973      4.016893      2.273976
93
Coordinates from ORCA-job orca E -6255.257638900122
  N      -2.839670      3.891689      6.802132
  Mo     -2.015502      2.353294      5.712311
  N      -2.266520      1.027712      7.224214
  C      -1.253441      1.044533      8.258792
  C      -0.772121      2.467859      8.519492
  N      -0.436530      3.164232      7.243876
  C      -0.635227      4.628415      7.347685
  C      -2.112696      4.875494      7.552940
  C       0.942463      2.856579      6.783678
  C       0.852909      2.543588      5.292990
  N      -0.231180      1.611917      5.170781
  H      -2.366459      5.908966      7.238002
  H      -2.370185      4.829535      8.636966
  H      -0.296058      5.061849      6.396808
  H      -0.022967      5.046842      8.163954
  H       1.801886      2.128023      4.918716
  H       0.638215      3.468975      4.724634
  H       1.303303      1.967752      7.317631
  H       1.615533      3.697699      7.010628
  H      -1.629022      0.629391      9.210628
  H      -0.398542      0.401014      7.960376
  H      -1.578215      3.025870      9.008501
  H       0.106047      2.477082      9.185576
  C      -4.268004      4.061871      6.945373
  C      -5.089360      3.379312      5.901734
  C      -6.313199      3.805020      5.542947
  C      -7.158649      3.138716      4.555727
  N      -6.596015      2.175781      3.827275
  C      -7.352822      1.576392      2.882057
  N      -8.613305      1.830900      2.578114
  C      -9.224626      2.797713      3.322845
  C     -10.585333      3.098847      3.065572
  C     -11.235407      4.059106      3.810942
  C     -10.554009      4.754564      4.838408
  C      -9.227755      4.485518      5.106717
  C      -8.528998      3.506364      4.356719
  C       0.098884      0.254511      4.741336
  C      -0.561879     -0.829386      5.536555
  C      -1.832643     -1.186870      5.322184
  C      -2.705214     -0.558611      4.320105
  N      -2.907333      0.781991      4.303628
  C      -3.691925      1.282192      3.278756
  N      -4.265088      0.602533      2.324654
  C      -4.125672     -0.755327      2.341529
  C      -4.766655     -1.530037      1.349977
  C      -4.638037     -2.904264      1.365918
  C      -3.855158     -3.543795      2.355475
  C      -3.208437     -2.807025      3.326722
  C      -3.343913     -1.393178      3.351079
  C      -3.383966      0.129799      7.460329
  C      -4.444030      0.747402      8.325683
  C      -5.777199      0.767036      8.097972
  C      -6.513781      0.177631      6.978321
  N      -5.898322     -0.696768      6.172112
  C      -6.607472     -1.228574      5.149403
  N      -7.879110     -1.031055      4.858937
  C      -8.543179     -0.144523      5.660503
  C      -9.907330      0.124278      5.389662
  C     -10.599542      1.038537      6.154997
  C      -9.953727      1.720363      7.211302
  C      -8.626980      1.473227      7.501168
  C      -7.889660      0.527291      6.745618
  H      -4.510224      5.144548      6.917971
  H      -4.610194      3.713910      7.951615
  H      -4.715327      2.450397      5.449946
  H      -6.702572      4.710953      6.013681
  H      -6.845718      0.805683      2.296762
  H     -11.089208      2.545256      2.272360
  H     -12.283985      4.286789      3.612110
  H     -11.084474      5.508262      5.422177
  H      -8.725376      5.023518      5.910615
  H       1.190908      0.128325      4.798933
  H      -0.183904      0.131656      3.673925
  H       0.019411     -1.343922      6.305064
  H      -2.269366     -2.023083      5.872181
  H      -3.849158      2.357870      3.291521
  H      -5.359812     -1.013800      0.594493
  H      -5.141403     -3.506458      0.608291
  H      -3.759187     -4.630101      2.345789
  H      -2.592522     -3.308279      4.072411
  H      -3.038797     -0.812897      7.933363
  H      -3.855974     -0.159068      6.518614
  H      -4.081707      1.272275      9.216120
  H      -6.384624      1.308089      8.824258
  H      -6.050006     -1.912769      4.498894
  H     -10.372504     -0.398831      4.553591
  H     -11.646943      1.251398      5.937108
  H     -10.509521      2.452412      7.798714
  H      -8.150035      2.020858      8.313387
  N      -1.912162      3.479719      4.216451
  N      -2.145661      4.284776      3.256583
  H      -2.771129      5.093095      3.375070
  H      -1.793977      4.103465      2.310255
93
Coordinates from ORCA-job orca E -6255.258743214162
  N      -2.861410      3.871618      6.791503
  Mo     -2.003364      2.343623      5.704101
  N      -2.264169      1.008224      7.206067
  C      -1.254195      1.031325      8.247158
  C      -0.786666      2.458442      8.515527
  N      -0.448149      3.161274      7.243029
  C      -0.662186      4.625003      7.344855
  C      -2.142764      4.859888      7.546116
  C       0.939533      2.868527      6.795952
  C       0.868746      2.559391      5.303548
  N      -0.208639      1.619025      5.168076
  H      -2.403068      5.892897      7.234949
  H      -2.401033      4.808204      8.629601
  H      -0.323903      5.059131      6.393957
  H      -0.055764      5.050390      8.161859
  H       1.825260      2.153207      4.938813
  H       0.653087      3.484344      4.734441
  H       1.301152      1.979642      7.329637
  H       1.601791      3.714369      7.036718
  H      -1.627742      0.608456      9.196189
  H      -0.392590      0.398145      7.948006
  H      -1.600680      3.008752      8.999909
  H       0.086789      2.472601      9.187483
  C      -4.291844      4.007986      6.957375
  C      -5.109559      3.340629      5.901233
  C      -6.333532      3.761713      5.537865
  C      -7.169850      3.097858      4.539423
  N      -6.605395      2.133622      3.811619
  C      -7.357216      1.544000      2.856924
  N      -8.613250      1.807465      2.542806
  C      -9.226061      2.775618      3.284643
  C     -10.581409      3.087291      3.013182
  C     -11.232604      4.049828      3.754235
  C     -10.557025      4.736773      4.790609
  C      -9.235776      4.457563      5.072403
  C      -8.536098      3.475206      4.328113
  C       0.130755      0.268957      4.718308
  C      -0.529129     -0.823226      5.502625
  C      -1.803337     -1.177825      5.301511
  C      -2.689055     -0.550481      4.313339
  N      -2.893433      0.789094      4.298950
  C      -3.686038      1.289423      3.280867
  N      -4.265701      0.609690      2.332139
  C      -4.128464     -0.748378      2.351611
  C      -4.781478     -1.525170      1.369541
  C      -4.652806     -2.899334      1.386887
  C      -3.857404     -3.536722      2.367589
  C      -3.199447     -2.797405      3.328748
  C      -3.336463     -1.385242      3.352401
  C      -3.378089      0.105384      7.442189
  C      -4.423596      0.715269      8.329463
  C      -5.759038      0.744627      8.121541
  C      -6.512084      0.177734      7.002274
  N      -5.915253     -0.700625      6.187302
  C      -6.639727     -1.213647      5.166332
  N      -7.908770     -0.993273      4.884869
  C      -8.552834     -0.099141      5.693682
  C      -9.912321      0.197208      5.429997
  C     -10.582851      1.122253      6.201327
  C      -9.919564      1.787101      7.257165
  C      -8.597122      1.512057      7.540887
  C      -7.882364      0.554246      6.778955
  H      -4.552740      5.086362      6.962959
  H      -4.619462      3.625167      7.955795
  H      -4.732662      2.420980      5.433356
  H      -6.732102      4.660515      6.014797
  H      -6.854567      0.769040      2.272532
  H     -11.080015      2.539742      2.212450
  H     -12.277329      4.285921      3.545156
  H     -11.087841      5.493086      5.370732
  H      -8.739203      4.991982      5.882347
  H       1.223025      0.147292      4.778502
  H      -0.148568      0.159947      3.648893
  H       0.056024     -1.345680      6.262545
  H      -2.231510     -2.017912      5.852693
  H      -3.829937      2.366066      3.292774
  H      -5.383933     -1.010985      0.620007
  H      -5.165318     -3.502933      0.636470
  H      -3.761030     -4.623006      2.358523
  H      -2.572478     -3.292942      4.069505
  H      -3.027868     -0.843344      7.899453
  H      -3.860267     -0.172992      6.500306
  H      -4.046012      1.227443      9.221232
  H      -6.353335      1.278094      8.863818
  H      -6.099078     -1.903914      4.509444
  H     -10.391080     -0.312736      4.593441
  H     -11.626628      1.357046      5.988424
  H     -10.457932      2.529129      7.848341
  H      -8.104950      2.048430      8.351370
  N      -1.891242      3.482163      4.220115
  N      -2.152473      4.307823      3.283526
  H      -2.791370      5.101306      3.428774
  H      -1.786902      4.174135      2.335222
93
Coordinates from ORCA-job orca E -6255.260011194268
  N      -2.863487      3.875949      6.770016
  Mo     -1.985867      2.340586      5.700277
  N      -2.272633      1.007820      7.198142
  C      -1.268934      1.038468      8.250421
  C      -0.800755      2.466191      8.513472
  N      -0.448786      3.160526      7.238125
  C      -0.661741      4.627528      7.325467
  C      -2.142910      4.869034      7.518240
  C       0.944968      2.863642      6.808651
  C       0.892186      2.547864      5.316817
  N      -0.187954      1.609886      5.172102
  H      -2.398024      5.900737      7.198989
  H      -2.403174      4.826153      8.601295
  H      -0.317217      5.051015      6.372086
  H      -0.058586      5.059607      8.141469
  H       1.852289      2.137124      4.967042
  H       0.686770      3.470319      4.739593
  H       1.296448      1.974530      7.349029
  H       1.604727      3.708665      7.058568
  H      -1.649115      0.621731      9.199197
  H      -0.407103      0.403070      7.958860
  H      -1.618324      3.021586      8.985581
  H       0.066128      2.482627      9.193600
  C      -4.293565      3.988499      6.966492
  C      -5.114993      3.335723      5.904924
  C      -6.337191      3.755507      5.535485
  C      -7.162360      3.087095      4.528688
  N      -6.588896      2.123204      3.805207
  C      -7.330854      1.530150      2.845811
  N      -8.586566      1.787395      2.523016
  C      -9.208965      2.753573      3.259830
  C     -10.564272      3.057312      2.979892
  C     -11.225097      4.017282      3.715666
  C     -10.559136      4.709220      4.754544
  C      -9.238055      4.437921      5.044736
  C      -8.528682      3.457950      4.306874
  C       0.145434      0.261913      4.707572
  C      -0.520281     -0.829627      5.486732
  C      -1.797352     -1.177503      5.283741
  C      -2.677536     -0.541355      4.299497
  N      -2.859070      0.801969      4.281668
  C      -3.645529      1.311957      3.264337
  N      -4.236188      0.639612      2.317835
  C      -4.124627     -0.720453      2.344103
  C      -4.795622     -1.488716      1.366822
  C      -4.692891     -2.864783      1.389023
  C      -3.904939     -3.512668      2.368942
  C      -3.230007     -2.782049      3.324520
  C      -3.341849     -1.368462      3.344338
  C      -3.384044      0.101316      7.436278
  C      -4.422211      0.711211      8.331422
  C      -5.758684      0.739747      8.137002
  C      -6.519357      0.176538      7.021781
  N      -5.927222     -0.701400      6.204398
  C      -6.657775     -1.213009      5.187699
  N      -7.928198     -0.993465      4.914242
  C      -8.567808     -0.099314      5.726287
  C      -9.928455      0.197527      5.470614
  C     -10.593624      1.123504      6.245298
  C      -9.923850      1.788950      7.296539
  C      -8.600000      1.513174      7.572666
  C      -7.890687      0.554231      6.806965
  H      -4.562589      5.063615      6.999492
  H      -4.604552      3.578312      7.959118
  H      -4.742463      2.418722      5.429861
  H      -6.744116      4.649885      6.013571
  H      -6.821098      0.756635      2.264932
  H     -11.054637      2.505594      2.176897
  H     -12.269831      4.247709      3.500339
  H     -11.097233      5.463697      5.330428
  H      -8.750624      4.977657      5.856783
  H       1.237238      0.133139      4.764812
  H      -0.137307      0.165485      3.638406
  H       0.060272     -1.356923      6.246843
  H      -2.228409     -2.017973      5.832233
  H      -3.764917      2.391562      3.270699
  H      -5.391493     -0.966717      0.617384
  H      -5.219517     -3.461541      0.642860
  H      -3.827993     -4.600558      2.362918
  H      -2.607612     -3.285589      4.064154
  H      -3.029746     -0.846787      7.891543
  H      -3.868455     -0.177142      6.494240
  H      -4.036878      1.220225      9.222035
  H      -6.346947      1.267309      8.888106
  H      -6.121645     -1.903638      4.528725
  H     -10.412713     -0.312514      4.637259
  H     -11.638621      1.358690      6.038575
  H     -10.458218      2.532384      7.889687
  H      -8.101680      2.050247      8.378774
  N      -1.850855      3.482346      4.218187
  N      -2.142839      4.331731      3.311931
  H      -2.786062      5.114696      3.494785
  H      -1.780341      4.245238      2.357815
93
Coordinates from ORCA-job orca E -6255.261500389391
  N      -2.858357      3.885863      6.741366
  Mo     -1.965807      2.336577      5.696606
  N      -2.280461      1.010572      7.191630
  C      -1.283457      1.053289      8.256637
  C      -0.811294      2.480856      8.508922
  N      -0.443639      3.162567      7.228901
  C      -0.652273      4.633468      7.298396
  C      -2.133819      4.884583      7.481271
  C       0.954761      2.856662      6.816230
  C       0.917344      2.526949      5.326442
  N      -0.166930      1.593177      5.176356
  H      -2.382661      5.914042      7.151368
  H      -2.396304      4.853067      8.563516
  H      -0.300132      5.043565      6.342110
  H      -0.052322      5.072836      8.112894
  H       1.879334      2.107407      4.992378
  H       0.722936      3.444660      4.737989
  H       1.295905      1.970115      7.367474
  H       1.612898      3.701664      7.069373
  H      -1.673721      0.648666      9.206174
  H      -0.423680      0.411583      7.976169
  H      -1.631108      3.044760      8.966598
  H       0.048796      2.500151      9.197274
  C      -4.286779      3.980052      6.972152
  C      -5.118253      3.338311      5.913095
  C      -6.340422      3.758429      5.544081
  C      -7.159521      3.081846      4.536282
  N      -6.581143      2.109677      3.827150
  C      -7.314465      1.504188      2.870201
  N      -8.569700      1.754280      2.536361
  C      -9.198014      2.727588      3.258802
  C     -10.552674      3.024818      2.969061
  C     -11.219258      3.991870      3.690295
  C     -10.560188      4.697596      4.724062
  C      -9.239947      4.433039      5.024103
  C      -8.524674      3.446166      4.301373
  C       0.154713      0.245721      4.702587
  C      -0.520866     -0.842267      5.477560
  C      -1.802487     -1.179442      5.272137
  C      -2.675329     -0.529163      4.293077
  N      -2.837986      0.818573      4.278443
  C      -3.619622      1.338440      3.262655
  N      -4.217624      0.675466      2.313800
  C      -4.126621     -0.685496      2.339732
  C      -4.810490     -1.442104      1.361274
  C      -4.731755     -2.819439      1.383652
  C      -3.954404     -3.479706      2.364244
  C      -3.266957     -2.760956      3.319569
  C      -3.354514     -1.346032      3.339702
  C      -3.388233      0.100174      7.436891
  C      -4.423169      0.705884      8.338013
  C      -5.760120      0.727935      8.152637
  C      -6.521763      0.160266      7.040430
  N      -5.930556     -0.726787      6.233613
  C      -6.658683     -1.242805      5.218028
  N      -7.926358     -1.019137      4.936377
  C      -8.565679     -0.115797      5.738593
  C      -9.923328      0.186188      5.474155
  C     -10.587174      1.121268      6.238826
  C      -9.919248      1.791207      7.288443
  C      -8.598166      1.510888      7.572926
  C      -7.890422      0.542469      6.817606
  H      -4.558077      5.052627      7.026990
  H      -4.577466      3.549132      7.961502
  H      -4.756561      2.419156      5.434993
  H      -6.751676      4.651183      6.020929
  H      -6.794328      0.726708      2.304049
  H     -11.037510      2.462238      2.170302
  H     -12.263399      4.217466      3.467318
  H     -11.102972      5.457333      5.288489
  H      -8.758778      4.983712      5.832392
  H       1.245389      0.104526      4.755286
  H      -0.133008      0.159983      3.634065
  H       0.053968     -1.377167      6.236807
  H      -2.237420     -2.020439      5.816413
  H      -3.732210      2.419371      3.268979
  H      -5.397785     -0.910451      0.611907
  H      -5.268864     -3.407484      0.638132
  H      -3.895771     -4.568732      2.358149
  H      -2.653083     -3.277577      4.057410
  H      -3.025748     -0.844364      7.892312
  H      -3.873869     -0.180906      6.495865
  H      -4.034736      1.216222      9.226625
  H      -6.346954      1.252640      8.906939
  H      -6.121722     -1.940549      4.567723
  H     -10.406600     -0.327186      4.642335
  H     -11.629922      1.360250      6.025281
  H     -10.452770      2.541883      7.873120
  H      -8.099854      2.051581      8.376541
  N      -1.810117      3.474409      4.209327
  N      -2.161080      4.352286      3.351588
  H      -2.811999      5.112692      3.596298
  H      -1.823192      4.329004      2.385791
93
Coordinates from ORCA-job orca E -6255.263229455216
  N      -2.843367      3.902655      6.705411
  Mo     -1.940789      2.334957      5.693204
  N      -2.286705      1.017914      7.184381
  C      -1.297419      1.074988      8.263760
  C      -0.818642      2.501553      8.504045
  N      -0.431756      3.169824      7.219803
  C      -0.632498      4.644844      7.269948
  C      -2.114726      4.908569      7.436913
  C       0.969725      2.850959      6.822258
  C       0.944480      2.504007      5.334944
  N      -0.143082      1.574156      5.180554
  H      -2.356455      5.934193      7.092813
  H      -2.383509      4.890208      8.516789
  H      -0.269113      5.040504      6.312020
  H      -0.037954      5.091078      8.084611
  H       1.907178      2.073835      5.015538
  H       0.759139      3.416132      4.735504
  H       1.301472      1.969070      7.386332
  H       1.627933      3.696333      7.072401
  H      -1.702534      0.686881      9.213714
  H      -0.441857      0.422885      7.997254
  H      -1.640159      3.075697      8.945945
  H       0.033563      2.522549      9.201950
  C      -4.270225      3.987955      6.968232
  C      -5.113050      3.349788      5.918356
  C      -6.336643      3.770845      5.553891
  C      -7.156332      3.087502      4.549976
  N      -6.579574      2.103545      3.856932
  C      -7.310070      1.483597      2.906955
  N      -8.565262      1.729720      2.564483
  C      -9.192190      2.714346      3.271689
  C     -10.546840      3.009598      2.978179
  C     -11.212741      3.986989      3.686196
  C     -10.554258      4.706528      4.711265
  C      -9.234358      4.444706      5.015252
  C      -8.519447      3.447510      4.305194
  C       0.164236      0.226709      4.704190
  C      -0.518788     -0.861056      5.474515
  C      -1.804070     -1.191708      5.264645
  C      -2.670443     -0.526595      4.289431
  N      -2.813902      0.826171      4.277737
  C      -3.593868      1.354593      3.265285
  N      -4.204225      0.701046      2.315231
  C      -4.131207     -0.660628      2.338656
  C      -4.827604     -1.405326      1.358406
  C      -4.771870     -2.783611      1.380379
  C      -4.004555     -3.455469      2.362348
  C      -3.304280     -2.749132      3.317778
  C      -3.366888     -1.332497      3.338205
  C      -3.391910      0.104935      7.438681
  C      -4.430655      0.706180      8.338954
  C      -5.767407      0.717968      8.154566
  C      -6.525087      0.136018      7.045711
  N      -5.932127     -0.765859      6.257754
  C      -6.653578     -1.295000      5.244148
  N      -7.918483     -1.070212      4.947948
  C      -8.560616     -0.153244      5.733097
  C      -9.915464      0.149625      5.454442
  C     -10.581800      1.096771      6.201882
  C      -9.919595      1.778812      7.248053
  C      -8.601408      1.498768      7.545844
  C      -7.890959      0.518147      6.808271
  H      -4.537664      5.059614      7.034146
  H      -4.539666      3.547110      7.958157
  H      -4.763869      2.424696      5.443590
  H      -6.748866      4.664437      6.027416
  H      -6.780211      0.698353      2.361828
  H     -11.032239      2.436449      2.187332
  H     -12.256563      4.210281      3.459480
  H     -11.097106      5.473724      5.265400
  H      -8.752747      5.003890      5.817015
  H       1.253555      0.071448      4.749813
  H      -0.130396      0.148275      3.636689
  H       0.052835     -1.401368      6.232873
  H      -2.241004     -2.033008      5.805852
  H      -3.708604      2.437286      3.266593
  H      -5.406387     -0.863624      0.609672
  H      -5.319044     -3.363386      0.635884
  H      -3.963850     -4.545349      2.356791
  H      -2.701407     -3.283931      4.051174
  H      -3.020354     -0.832565      7.899784
  H      -3.874409     -0.181774      6.499072
  H      -4.046259      1.222586      9.225583
  H      -6.357760      1.245479      8.904774
  H      -6.111626     -2.004056      4.609443
  H     -10.394827     -0.373024      4.626188
  H     -11.622151      1.335848      5.977208
  H     -10.455490      2.538041      7.819266
  H      -8.106764      2.047791      8.346242
  N      -1.766600      3.465203      4.191702
  N      -2.212071      4.378978      3.418690
  H      -2.872611      5.093016      3.762099
  H      -1.925206      4.447587      2.439319
93
Coordinates from ORCA-job orca E -6255.265104271580
  N      -2.830609      3.914497      6.664149
  Mo     -1.916559      2.329018      5.686292
  N      -2.292064      1.023839      7.176548
  C      -1.310961      1.095030      8.268294
  C      -0.827082      2.521439      8.496387
  N      -0.421905      3.174093      7.208303
  C      -0.614806      4.652003      7.236282
  C      -2.097524      4.927999      7.386415
  C       0.982268      2.842564      6.827647
  C       0.970672      2.479888      5.343185
  N      -0.119794      1.554455      5.183048
  H      -2.331677      5.949532      7.027727
  H      -2.373371      4.923437      8.463665
  H      -0.240021      5.031634      6.276451
  H      -0.025594      5.106397      8.050150
  H       1.934045      2.039593      5.039142
  H       0.795047      3.386591      4.733173
  H       1.303534      1.965175      7.404349
  H       1.641348      3.687602      7.075282
  H      -1.729249      0.722258      9.218509
  H      -0.459055      0.433777      8.014999
  H      -1.650103      3.105728      8.922054
  H       0.017358      2.545501      9.203450
  C      -4.254977      3.992583      6.959959
  C      -5.110464      3.358555      5.920497
  C      -6.335210      3.781329      5.561230
  C      -7.156907      3.092387      4.562791
  N      -6.581692      2.098674      3.883743
  C      -7.310726      1.465925      2.941271
  N      -8.565584      1.707754      2.593165
  C      -9.191336      2.702136      3.286771
  C     -10.546175      2.994853      2.990637
  C     -11.211210      3.981609      3.686159
  C     -10.552685      4.714753      4.701724
  C      -9.232905      4.456065      5.008309
  C      -8.518670      3.448968      4.310644
  C       0.174525      0.207988      4.703746
  C      -0.517280     -0.877610      5.470177
  C      -1.806355     -1.198351      5.259587
  C      -2.668365     -0.521192      4.288238
  N      -2.797662      0.835240      4.277700
  C      -3.573996      1.369594      3.266411
  N      -4.194135      0.722859      2.316256
  C      -4.136089     -0.639371      2.339279
  C      -4.842078     -1.375611      1.358767
  C      -4.803612     -2.754319      1.381372
  C      -4.043643     -3.433741      2.364563
  C      -3.333660     -2.736050      3.319308
  C      -3.377841     -1.318609      3.339026
  C      -3.395319      0.109362      7.440136
  C      -4.437617      0.708450      8.337837
  C      -5.774079      0.711025      8.153421
  C      -6.527416      0.116233      7.047570
  N      -5.931672     -0.796576      6.274607
  C      -6.647559     -1.337625      5.263340
  N      -7.910015     -1.112842      4.955392
  C      -8.554813     -0.184745      5.725655
  C      -9.907077      0.118514      5.434274
  C     -10.575858      1.075620      6.166456
  C      -9.919065      1.767934      7.209613
  C      -8.603659      1.488403      7.519241
  C      -7.890725      0.497686      6.797502
  H      -4.519220      5.063396      7.036721
  H      -4.501353      3.543184      7.951120
  H      -4.771598      2.428763      5.448114
  H      -6.747092      4.676167      6.031821
  H      -6.773170      0.674689      2.413691
  H     -11.032523      2.411705      2.207851
  H     -12.254947      4.202081      3.456742
  H     -11.095360      5.489011      5.245877
  H      -8.749920      5.024077      5.802579
  H       1.262177      0.039061      4.744162
  H      -0.125344      0.136048      3.637015
  H       0.051133     -1.423889      6.226895
  H      -2.245323     -2.039624      5.798201
  H      -3.689371      2.453643      3.260034
  H      -5.414163     -0.826707      0.610299
  H      -5.358117     -3.328512      0.638260
  H      -4.016168     -4.523991      2.360396
  H      -2.739578     -3.284829      4.048939
  H      -3.016246     -0.820901      7.908692
  H      -3.874475     -0.184585      6.502131
  H      -4.057458      1.231315      9.222184
  H      -6.368227      1.240964      8.899314
  H      -6.101829     -2.056106      4.641815
  H     -10.382639     -0.412020      4.608994
  H     -11.613950      1.314516      5.931921
  H     -10.457066      2.534505      7.768648
  H      -8.112289      2.044948      8.316534
  N      -1.717692      3.455780      4.173661
  N      -2.251072      4.406856      3.506767
  H      -2.911760      5.062135      3.954468
  H      -2.019634      4.578250      2.526199
93
Coordinates from ORCA-job orca E -6255.266983803011
  N      -2.805935      3.928303      6.609094
  Mo     -1.885629      2.323775      5.676957
  N      -2.292764      1.032519      7.165214
  C      -1.321966      1.118985      8.268249
  C      -0.833047      2.548623      8.487423
  N      -0.405867      3.184643      7.198377
  C      -0.587175      4.662953      7.198703
  C      -2.070217      4.953188      7.321954
  C       0.998406      2.838079      6.834860
  C       0.998964      2.460517      5.353832
  N      -0.092980      1.540469      5.188501
  H      -2.296206      5.968368      6.944407
  H      -2.361914      4.963840      8.393750
  H      -0.196166      5.023522      6.238095
  H      -0.006181      5.127110      8.012487
  H       1.961552      2.008639      5.063459
  H       0.831680      3.361880      4.734798
  H       1.309993      1.967272      7.425667
  H       1.662830      3.681636      7.072205
  H      -1.755855      0.760249      9.217251
  H      -0.472249      0.448864      8.029352
  H      -1.657567      3.143315      8.896232
  H       0.002340      2.575273      9.205334
  C      -4.229938      4.012858      6.931424
  C      -5.097892      3.371973      5.909194
  C      -6.325759      3.797934      5.563654
  C      -7.164493      3.112502      4.580983
  N      -6.602153      2.110453      3.909022
  C      -7.344856      1.470262      2.980061
  N      -8.599576      1.715653      2.640371
  C      -9.211657      2.720918      3.328220
  C     -10.568226      3.019965      3.043929
  C     -11.220215      4.017076      3.736126
  C     -10.548409      4.757986      4.738283
  C      -9.227423      4.493648      5.032873
  C      -8.526038      3.474439      4.337117
  C       0.190258      0.196305      4.715081
  C      -0.507199     -0.890090      5.478164
  C      -1.796046     -1.205966      5.268840
  C      -2.662587     -0.526142      4.296809
  N      -2.791798      0.831293      4.280031
  C      -3.566122      1.362208      3.267497
  N      -4.196987      0.713372      2.322256
  C      -4.141716     -0.649977      2.349331
  C      -4.851123     -1.389335      1.374384
  C      -4.814049     -2.768270      1.402629
  C      -4.052084     -3.442957      2.387941
  C      -3.337747     -2.742207      3.338307
  C      -3.378978     -1.323518      3.351430
  C      -3.397536      0.118446      7.432753
  C      -4.454885      0.712151      8.317138
  C      -5.790518      0.701067      8.118440
  C      -6.532789      0.089123      7.012224
  N      -5.931013     -0.832396      6.251408
  C      -6.640980     -1.388372      5.242394
  N      -7.902662     -1.166330      4.924350
  C      -8.551092     -0.229246      5.681127
  C      -9.902305      0.070843      5.377724
  C     -10.576044      1.035100      6.095507
  C      -9.925761      1.738325      7.136033
  C      -8.612455      1.462874      7.456487
  C      -7.894190      0.465238      6.749686
  H      -4.490928      5.084660      7.004966
  H      -4.448675      3.570736      7.931037
  H      -4.759196      2.438046      5.445471
  H      -6.729277      4.696856      6.032959
  H      -6.809014      0.671500      2.465080
  H     -11.067413      2.432681      2.272635
  H     -12.264905      4.240050      3.514284
  H     -11.081851      5.540284      5.279470
  H      -8.728763      5.063182      5.815617
  H       1.276185      0.016235      4.753535
  H      -0.111903      0.122136      3.648384
  H       0.062951     -1.437613      6.232864
  H      -2.233002     -2.047164      5.807617
  H      -3.690794      2.446864      3.239876
  H      -5.423172     -0.840918      0.625828
  H      -5.370262     -3.346448      0.664408
  H      -4.025533     -4.533099      2.390494
  H      -2.748318     -3.299972      4.063317
  H      -3.013518     -0.803125      7.913720
  H      -3.866007     -0.184187      6.495348
  H      -4.090992      1.243650      9.202211
  H      -6.396648      1.234090      8.853063
  H      -6.091191     -2.116030      4.632420
  H     -10.372752     -0.468316      4.555353
  H     -11.612424      1.270917      5.851720
  H     -10.467464      2.509807      7.684072
  H      -8.126288      2.027553      8.251573
  N      -1.662672      3.448912      4.138823
  N      -2.316954      4.427729      3.638492
  H      -2.970646      4.973161      4.225760
  H      -2.171557      4.738424      2.676093
93
Coordinates from ORCA-job orca E -6255.268984625684
  N      -2.813431      3.925104      6.576440
  Mo     -1.872666      2.314447      5.666891
  N      -2.296979      1.032269      7.157872
  C      -1.336851      1.128398      8.269216
  C      -0.850967      2.558939      8.479584
  N      -0.412843      3.182122      7.188710
  C      -0.594145      4.660586      7.171580
  C      -2.076766      4.954743      7.283423
  C       0.996160      2.834142      6.844422
  C       1.015874      2.452066      5.365331
  N      -0.076978      1.534823      5.189441
  H      -2.297314      5.967881      6.897429
  H      -2.373221      4.974150      8.353603
  H      -0.195901      5.010258      6.209876
  H      -0.017771      5.132807      7.984160
  H       1.981340      1.997236      5.090105
  H       0.859396      3.351063      4.739581
  H       1.298497      1.964769      7.442453
  H       1.657783      3.677975      7.088918
  H      -1.777401      0.777333      9.217799
  H      -0.485394      0.457008      8.041554
  H      -1.678908      3.157772      8.874997
  H      -0.022398      2.591802      9.204995
  C      -4.231525      3.985368      6.935458
  C      -5.108696      3.358860      5.912831
  C      -6.336659      3.783763      5.568558
  C      -7.167504      3.099994      4.576952
  N      -6.597600      2.103280      3.902050
  C      -7.332318      1.468427      2.963398
  N      -8.585549      1.712322      2.618386
  C      -9.205692      2.711542      3.308694
  C     -10.561125      3.007941      3.016961
  C     -11.220114      4.000233      3.709466
  C     -10.556223      4.738230      4.718886
  C      -9.236561      4.475840      5.021129
  C      -8.528419      3.461161      4.326239
  C       0.204143      0.194724      4.700460
  C      -0.493684     -0.891465      5.461760
  C      -1.783578     -1.202269      5.254349
  C      -2.649112     -0.520427      4.285125
  N      -2.767556      0.837808      4.263559
  C      -3.542945      1.371678      3.253565
  N      -4.183169      0.723939      2.314767
  C      -4.141018     -0.639746      2.348939
  C      -4.864255     -1.376684      1.382659
  C      -4.840849     -2.755788      1.417242
  C      -4.078127     -3.433194      2.399702
  C      -3.350295     -2.734668      3.341444
  C      -3.378493     -1.316021      3.348657
  C      -3.399219      0.115167      7.427748
  C      -4.451639      0.707857      8.317425
  C      -5.788099      0.695721      8.127349
  C      -6.535353      0.090402      7.021439
  N      -5.936882     -0.828030      6.254866
  C      -6.651922     -1.378105      5.246133
  N      -7.914321     -1.153540      4.934487
  C      -8.559257     -0.219827      5.697748
  C      -9.911383      0.082457      5.401292
  C     -10.581461      1.043854      6.126289
  C      -9.926430      1.742086      7.167141
  C      -8.611912      1.464385      7.480738
  C      -7.897521      0.469336      6.766354
  H      -4.500992      5.052256      7.036623
  H      -4.424818      3.519477      7.929371
  H      -4.768828      2.428659      5.441671
  H      -6.745146      4.677382      6.044210
  H      -6.791708      0.676225      2.442414
  H     -11.053517      2.423031      2.239365
  H     -12.263968      4.221936      3.481989
  H     -11.095000      5.517151      5.259886
  H      -8.744749      5.044331      5.809373
  H       1.289891      0.012409      4.732928
  H      -0.102974      0.130630      3.635030
  H       0.075137     -1.441107      6.215936
  H      -2.222384     -2.043185      5.792728
  H      -3.656286      2.456690      3.224972
  H      -5.436407     -0.826122      0.635567
  H      -5.408393     -3.331892      0.685831
  H      -4.061581     -4.523600      2.406760
  H      -2.759045     -3.293729      4.064520
  H      -3.011887     -0.805716      7.907791
  H      -3.869612     -0.188660      6.490650
  H      -4.082970      1.236093      9.202862
  H      -6.390655      1.221853      8.869619
  H      -6.106400     -2.103206      4.630219
  H     -10.385613     -0.452677      4.578325
  H     -11.618906      1.281398      5.888173
  H     -10.465450      2.511756      7.720651
  H      -8.121403      2.025587      8.275576
  N      -1.616805      3.452947      4.136043
  N      -2.280591      4.455336      3.694204
  H      -2.926106      4.968643      4.319871
  H      -2.143603      4.821634      2.750140
93
Coordinates from ORCA-job orca E -6255.271043132002
  N      -2.831070      3.905549      6.549926
  Mo     -1.865549      2.311065      5.654134
  N      -2.293162      1.015726      7.140405
  C      -1.349420      1.102391      8.250881
  C      -0.878271      2.540191      8.476259
  N      -0.434668      3.172250      7.198007
  C      -0.625166      4.644538      7.181889
  C      -2.106161      4.932703      7.272226
  C       0.979063      2.841651      6.874067
  C       1.024377      2.487010      5.394545
  N      -0.070206      1.576722      5.200697
  H      -2.321448      5.950049      6.891566
  H      -2.422759      4.942613      8.337957
  H      -0.213639      5.001061      6.227450
  H      -0.060861      5.115484      8.004190
  H       1.994219      2.039616      5.127404
  H       0.881096      3.393787      4.774991
  H       1.276168      1.967463      7.468844
  H       1.638447      3.684050      7.135102
  H      -1.788610      0.737474      9.195408
  H      -0.482680      0.445664      8.030168
  H      -1.714005      3.128667      8.870410
  H      -0.056848      2.574900      9.210190
  C      -4.247808      3.931479      6.917989
  C      -5.121653      3.306645      5.883454
  C      -6.352457      3.721245      5.546783
  C      -7.180701      3.071041      4.531539
  N      -6.607420      2.112684      3.802492
  C      -7.351079      1.537538      2.829618
  N      -8.600494      1.805184      2.509305
  C      -9.223337      2.765056      3.254593
  C     -10.577342      3.076289      2.974523
  C     -11.236184      4.031676      3.716575
  C     -10.570428      4.714193      4.763115
  C      -9.251579      4.434655      5.052883
  C      -8.544634      3.456759      4.309020
  C       0.236136      0.242176      4.692959
  C      -0.452131     -0.846265      5.457321
  C      -1.726320     -1.179904      5.249089
  C      -2.612361     -0.542903      4.270697
  N      -2.756198      0.802327      4.220373
  C      -3.548310      1.313739      3.213585
  N      -4.189628      0.637091      2.302031
  C      -4.123824     -0.726866      2.362776
  C      -4.845893     -1.496881      1.427552
  C      -4.793015     -2.875324      1.486803
  C      -4.001226     -3.521835      2.462767
  C      -3.272405     -2.788204      3.377883
  C      -3.334043     -1.371221      3.359339
  C      -3.399647      0.098418      7.379038
  C      -4.439659      0.682510      8.285378
  C      -5.778637      0.687624      8.104536
  C      -6.542948      0.135326      6.986171
  N      -5.956654     -0.740985      6.161183
  C      -6.697857     -1.240183      5.143026
  N      -7.967862     -1.006839      4.877928
  C      -8.598233     -0.118991      5.701961
  C      -9.960847      0.183361      5.458837
  C     -10.620073      1.098558      6.250783
  C      -9.942203      1.748969      7.306856
  C      -8.616753      1.469174      7.568864
  C      -7.913720      0.519739      6.785116
  H      -4.549517      4.988898      7.044171
  H      -4.417984      3.446544      7.907898
  H      -4.741397      2.394493      5.406818
  H      -6.761833      4.602016      6.049719
  H      -6.837562      0.774282      2.238815
  H     -11.069528      2.534328      2.165554
  H     -12.279826      4.267007      3.499595
  H     -11.108630      5.465649      5.343094
  H      -8.758663      4.962664      5.870423
  H       1.324514      0.084374      4.740026
  H      -0.054261      0.175639      3.624664
  H       0.119942     -1.379225      6.220233
  H      -2.160497     -2.020555      5.796010
  H      -3.645584      2.393246      3.187137
  H      -5.441691     -0.970742      0.680395
  H      -5.361742     -3.475031      0.774251
  H      -3.960963     -4.611649      2.488174
  H      -2.648478     -3.305959      4.106918
  H      -3.025029     -0.842275      7.835283
  H      -3.877342     -0.183530      6.434558
  H      -4.059567      1.177373      9.186656
  H      -6.370248      1.181273      8.875533
  H      -6.174219     -1.930557      4.473677
  H     -10.451684     -0.315508      4.622248
  H     -11.666606      1.337334      6.054911
  H     -10.472682      2.483716      7.914756
  H      -8.111732      1.994249      8.378843
  N      -1.592506      3.490005      4.132196
  N      -2.226410      4.510073      3.676538
  H      -2.886454      5.022749      4.288377
  H      -2.055220      4.871270      2.732997
93
Coordinates from ORCA-job orca E -6255.273067334449
  N      -2.822373      3.919035      6.500622
  Mo     -1.849499      2.302569      5.648280
  N      -2.291069      1.026036      7.147450
  C      -1.356000      1.127067      8.267175
  C      -0.889178      2.565152      8.477186
  N      -0.431324      3.177073      7.192757
  C      -0.613750      4.652328      7.150091
  C      -2.094921      4.952611      7.216453
  C       0.985520      2.834442      6.886163
  C       1.044378      2.468980      5.408180
  N      -0.054610      1.561842      5.204882
  H      -2.298010      5.965340      6.819120
  H      -2.423722      4.979076      8.276732
  H      -0.187482      4.990502      6.195784
  H      -0.057477      5.134752      7.971442
  H       2.014690      2.014575      5.154044
  H       0.911855      3.372599      4.782046
  H       1.272117      1.962965      7.489766
  H       1.644565      3.675921      7.149717
  H      -1.801187      0.775269      9.213717
  H      -0.487721      0.467947      8.061031
  H      -1.728502      3.160080      8.853940
  H      -0.075825      2.609128      9.219619
  C      -4.231826      3.932960      6.897282
  C      -5.117621      3.304300      5.877640
  C      -6.350475      3.717991      5.546352
  C      -7.180639      3.060642      4.534662
  N      -6.607455      2.102180      3.805241
  C      -7.350404      1.522948      2.834923
  N      -8.603346      1.786068      2.515473
  C      -9.225549      2.745969      3.260926
  C     -10.580529      3.055246      2.983934
  C     -11.238106      4.012171      3.725838
  C     -10.570368      4.697505      4.769041
  C      -9.250541      4.419742      5.056689
  C      -8.544793      3.441149      4.312901
  C       0.242634      0.226015      4.690252
  C      -0.452964     -0.861687      5.450686
  C      -1.733201     -1.188832      5.239565
  C      -2.612733     -0.539306      4.265945
  N      -2.737307      0.810110      4.222725
  C      -3.530460      1.333640      3.221573
  N      -4.186087      0.668509      2.311509
  C      -4.137475     -0.695920      2.366542
  C      -4.877495     -1.451862      1.431919
  C      -4.844235     -2.830900      1.485904
  C      -4.055889     -3.491877      2.455971
  C      -3.310552     -2.772824      3.369083
  C      -3.350502     -1.355532      3.355796
  C      -3.396222      0.106332      7.387711
  C      -4.441444      0.689275      8.289802
  C      -5.779335      0.690423      8.106003
  C      -6.540084      0.125562      6.990676
  N      -5.950354     -0.760381      6.180220
  C      -6.684985     -1.273398      5.165251
  N      -7.953200     -1.043994      4.888662
  C      -8.588538     -0.144944      5.697353
  C      -9.948974      0.155831      5.441131
  C     -10.612393      1.081285      6.217380
  C      -9.941285      1.743720      7.270530
  C      -8.617785      1.466345      7.545159
  C      -7.910080      0.507165      6.777317
  H      -4.535245      4.987992      7.032382
  H      -4.378516      3.442129      7.886585
  H      -4.746334      2.389061      5.402565
  H      -6.757694      4.601099      6.045273
  H      -6.830472      0.762005      2.246892
  H     -11.074049      2.511181      2.177443
  H     -12.282305      4.246467      3.511367
  H     -11.107623      5.449880      5.348530
  H      -8.756941      4.950032      5.871599
  H       1.329847      0.059971      4.735126
  H      -0.049637      0.169051      3.622272
  H       0.114544     -1.399103      6.214151
  H      -2.172210     -2.028152      5.783632
  H      -3.614275      2.417148      3.194799
  H      -5.470134     -0.915149      0.690019
  H      -5.425886     -3.419542      0.774903
  H      -4.032354     -4.582137      2.478067
  H      -2.692022     -3.302986      4.093286
  H      -3.018104     -0.830238      7.848391
  H      -3.868834     -0.180907      6.442320
  H      -4.065793      1.188812      9.190012
  H      -6.373368      1.191139      8.871115
  H      -6.156824     -1.975212      4.511740
  H     -10.434779     -0.352601      4.607553
  H     -11.657145      1.318714      6.011375
  H     -10.475409      2.485726      7.865958
  H      -8.117944      2.000653      8.352297
  N      -1.547754      3.477480      4.128738
  N      -2.213603      4.514430      3.763253
  H      -2.887094      4.947038      4.420113
  H      -2.073900      4.948936      2.848400
93
Coordinates from ORCA-job orca E -6255.274484782152
  N      -2.817354      3.930647      6.464024
  Mo     -1.842077      2.293495      5.645627
  N      -2.294313      1.037519      7.161432
  C      -1.366393      1.146845      8.286030
  C      -0.900999      2.586473      8.482813
  N      -0.431860      3.175211      7.191282
  C      -0.602845      4.652268      7.122398
  C      -2.082707      4.965657      7.173179
  C       0.986166      2.819921      6.900296
  C       1.056782      2.450545      5.423169
  N      -0.046895      1.550061      5.210186
  H      -2.272282      5.975920      6.763508
  H      -2.418679      5.006887      8.229962
  H      -0.165722      4.970930      6.166535
  H      -0.050038      5.145668      7.939618
  H       2.026430      1.989371      5.178705
  H       0.936633      3.353497      4.793615
  H       1.260094      1.947257      7.507666
  H       1.647491      3.657107      7.170974
  H      -1.812863      0.803054      9.235037
  H      -0.495487      0.487214      8.090232
  H      -1.742893      3.188025      8.844170
  H      -0.093765      2.639539      9.231486
  C      -4.216315      3.925925      6.894105
  C      -5.116438      3.301524      5.884427
  C      -6.350482      3.717381      5.558627
  C      -7.181610      3.052715      4.551135
  N      -6.607167      2.091923      3.826996
  C      -7.347050      1.505047      2.860885
  N      -8.603396      1.760905      2.539127
  C      -9.226644      2.724400      3.278774
  C     -10.582080      3.029240      3.000334
  C     -11.240254      3.991877      3.735311
  C     -10.572271      4.685914      4.772216
  C      -9.251891      4.411881      5.062470
  C      -8.545611      3.427890      4.326572
  C       0.244325      0.216792      4.680124
  C      -0.450541     -0.869985      5.440873
  C      -1.737790     -1.185955      5.233804
  C      -2.614070     -0.523927      4.266229
  N      -2.724934      0.829036      4.229282
  C      -3.515909      1.364055      3.228177
  N      -4.180080      0.708269      2.318857
  C      -4.148036     -0.656158      2.372070
  C      -4.903605     -1.400134      1.438680
  C      -4.887885     -2.779488      1.488846
  C      -4.103213     -3.453593      2.453464
  C      -3.343507     -2.747389      3.364307
  C      -3.364672     -1.329604      3.355868
  C      -3.401607      0.118784      7.397061
  C      -4.453676      0.698792      8.294198
  C      -5.790581      0.693405      8.106018
  C      -6.544996      0.115014      6.992754
  N      -5.948133     -0.775141      6.192880
  C      -6.675914     -1.304022      5.181513
  N      -7.944483     -1.084957      4.897361
  C      -8.587463     -0.179024      5.693202
  C      -9.947305      0.114597      5.427086
  C     -10.616923      1.047533      6.189322
  C      -9.952649      1.724589      7.237510
  C      -8.629448      1.454473      7.521875
  C      -7.915604      0.488368      6.768847
  H      -4.526235      4.975951      7.049923
  H      -4.337549      3.420251      7.879310
  H      -4.751069      2.388450      5.402635
  H      -6.755093      4.602353      6.054687
  H      -6.824844      0.742788      2.277200
  H     -11.074716      2.478315      2.198207
  H     -12.284649      4.223890      3.520060
  H     -11.109294      5.443012      5.345664
  H      -8.760463      4.951112      5.872214
  H       1.331559      0.050737      4.717091
  H      -0.055525      0.171520      3.614255
  H       0.115727     -1.413101      6.201300
  H      -2.181767     -2.023946      5.775147
  H      -3.579519      2.451295      3.204832
  H      -5.493241     -0.855206      0.700610
  H      -5.480798     -3.357788      0.778917
  H      -4.094986     -4.544044      2.472660
  H      -2.728836     -3.283840      4.086648
  H      -3.025772     -0.818032      7.858640
  H      -3.868629     -0.169729      6.450088
  H      -4.083103      1.203099      9.193433
  H      -6.389289      1.198282      8.865358
  H      -6.141330     -2.011156      4.538681
  H     -10.427570     -0.404973      4.597293
  H     -11.661299      1.279415      5.975757
  H     -10.491321      2.472616      7.820897
  H      -8.134395      2.000956      8.323908
  N      -1.509422      3.466126      4.127953
  N      -2.138083      4.523268      3.763447
  H      -2.827493      4.952714      4.406304
  H      -1.971491      4.961437      2.855669
93
Coordinates from ORCA-job orca E -6255.275666277830
  N      -2.810621      3.947036      6.424151
  Mo     -1.831972      2.295491      5.641400
  N      -2.296792      1.048116      7.163908
  C      -1.381361      1.162871      8.297779
  C      -0.920728      2.604733      8.490001
  N      -0.434809      3.179421      7.198181
  C      -0.595770      4.657302      7.111851
  C      -2.074305      4.981140      7.138976
  C       0.984747      2.813748      6.925223
  C       1.072220      2.445943      5.448378
  N      -0.037054      1.555277      5.219921
  H      -2.250263      5.990773      6.722349
  H      -2.424357      5.028265      8.190003
  H      -0.142674      4.963381      6.159458
  H      -0.051820      5.156876      7.931285
  H       2.040787      1.977025      5.215543
  H       0.968181      3.350168      4.817643
  H       1.243171      1.937679      7.534296
  H       1.648283      3.645379      7.207759
  H      -1.833747      0.821721      9.245135
  H      -0.505232      0.506693      8.113806
  H      -1.768479      3.208783      8.833624
  H      -0.123807      2.665715      9.249123
  C      -4.201348      3.915912      6.880165
  C      -5.109797      3.293670      5.874139
  C      -6.346282      3.708923      5.556850
  C      -7.180543      3.047716      4.548994
  N      -6.608171      2.089406      3.820224
  C      -7.350207      1.505005      2.855295
  N      -8.608308      1.760935      2.537790
  C      -9.229754      2.721029      3.283098
  C     -10.586767      3.024048      3.011016
  C     -11.244421      3.981515      3.753388
  C     -10.574155      4.671073      4.791461
  C      -9.252002      4.398843      5.075952
  C      -8.545924      3.420918      4.331987
  C       0.249451      0.225074      4.674507
  C      -0.445770     -0.862196      5.434651
  C      -1.731791     -1.185257      5.224514
  C      -2.609138     -0.526561      4.256919
  N      -2.710130      0.826261      4.214513
  C      -3.495956      1.364570      3.209655
  N      -4.169198      0.710382      2.307077
  C      -4.150763     -0.654075      2.369804
  C      -4.917242     -1.396637      1.443948
  C      -4.914371     -2.775813      1.502125
  C      -4.131809     -3.452373      2.466449
  C      -3.360847     -2.748120      3.368992
  C      -3.369091     -1.330625      3.352939
  C      -3.404043      0.125811      7.384151
  C      -4.459010      0.692311      8.286922
  C      -5.795931      0.685879      8.099514
  C      -6.550092      0.112024      6.984211
  N      -5.952929     -0.773936      6.180259
  C      -6.682274     -1.302298      5.169735
  N      -7.951879     -1.084447      4.888578
  C      -8.595047     -0.181715      5.688152
  C      -9.955403      0.111254      5.425333
  C     -10.625069      1.040502      6.192279
  C      -9.960273      1.713681      7.242297
  C      -8.636216      1.444089      7.523508
  C      -7.922200      0.482591      6.765106
  H      -4.524263      4.957672      7.062223
  H      -4.294830      3.388166      7.856352
  H      -4.744996      2.383297      5.384155
  H      -6.748809      4.592245      6.057411
  H      -6.832886      0.741784      2.268515
  H     -11.080945      2.475585      2.208227
  H     -12.290106      4.212437      3.543486
  H     -11.110576      5.423874      5.371090
  H      -8.760519      4.935283      5.887475
  H       1.336690      0.059691      4.710544
  H      -0.051222      0.190211      3.609223
  H       0.119903     -1.402588      6.197127
  H      -2.173163     -2.024708      5.765772
  H      -3.541711      2.452784      3.184240
  H      -5.505019     -0.851690      0.704506
  H      -5.516187     -3.351836      0.797910
  H      -4.134524     -4.542707      2.491764
  H      -2.747170     -3.281305      4.094531
  H      -3.027800     -0.816909      7.833707
  H      -3.866961     -0.153005      6.431930
  H      -4.089577      1.188062      9.191430
  H      -6.394606      1.183940      8.863265
  H      -6.148453     -2.007613      4.524398
  H     -10.436081     -0.405824      4.594278
  H     -11.669956      1.272084      5.981202
  H     -10.498868      2.458602      7.829596
  H      -8.140961      1.988256      8.326866
  N      -1.477823      3.471258      4.122065
  N      -2.090354      4.541344      3.771933
  H      -2.803179      4.945743      4.406759
  H      -1.907924      4.992794      2.873649
93
Coordinates from ORCA-job orca E -6255.276645853975
  N      -2.799054      3.962470      6.380454
  Mo     -1.822694      2.294213      5.635936
  N      -2.299892      1.063495      7.171648
  C      -1.396704      1.182401      8.313341
  C      -0.940250      2.627259      8.500136
  N      -0.436694      3.184349      7.208109
  C      -0.585300      4.662000      7.100452
  C      -2.062282      4.996765      7.100872
  C       0.982389      2.805240      6.954775
  C       1.086804      2.438720      5.478928
  N      -0.024986      1.557884      5.233286
  H      -2.224166      6.004260      6.674638
  H      -2.428243      5.052233      8.144956
  H      -0.114803      4.952411      6.151765
  H      -0.051515      5.170213      7.921300
  H       2.053639      1.960811      5.257703
  H       0.999168      3.344897      4.848142
  H       1.223252      1.924942      7.564634
  H       1.649677      3.629730      7.249469
  H      -1.856691      0.843253      9.257912
  H      -0.515993      0.528614      8.140987
  H      -1.794601      3.233475      8.823559
  H      -0.153974      2.699142      9.269447
  C      -4.181644      3.904544      6.859544
  C      -5.096960      3.282724      5.858511
  C      -6.337332      3.698889      5.555599
  C      -7.182896      3.043889      4.553485
  N      -6.620224      2.086531      3.816493
  C      -7.371689      1.506777      2.856721
  N      -8.630865      1.769038      2.547839
  C      -9.242204      2.728446      3.301105
  C     -10.600276      3.037714      3.040918
  C     -11.249262      3.993331      3.793083
  C     -10.569230      4.675500      4.829591
  C      -9.245733      4.397741      5.102629
  C      -8.548322      3.421134      4.348260
  C       0.253107      0.233732      4.670600
  C      -0.438173     -0.856681      5.429619
  C      -1.723966     -1.183247      5.223651
  C      -2.604831     -0.525319      4.257902
  N      -2.705481      0.828122      4.216395
  C      -3.489903      1.368247      3.209429
  N      -4.170395      0.715767      2.311587
  C      -4.156838     -0.649391      2.376953
  C      -4.929168     -1.391689      1.455879
  C      -4.929443     -2.771053      1.516184
  C      -4.144316     -3.448365      2.477771
  C      -3.367000     -2.744637      3.375116
  C      -3.371564     -1.327024      3.356980
  C      -3.408937      0.140192      7.375678
  C      -4.471367      0.695263      8.277539
  C      -5.807803      0.685040      8.084598
  C      -6.556142      0.107863      6.967155
  N      -5.953411     -0.774827      6.162908
  C      -6.680347     -1.310854      5.154418
  N      -7.952032     -1.101750      4.874124
  C      -8.599993     -0.200905      5.672508
  C      -9.962158      0.083644      5.410057
  C     -10.637008      1.009945      6.176217
  C      -9.975624      1.688310      7.224879
  C      -8.649735      1.427041      7.505508
  C      -7.930401      0.469206      6.747909
  H      -4.519801      4.936269      7.068835
  H      -4.245482      3.353628      7.824912
  H      -4.735623      2.376371      5.357591
  H      -6.734861      4.580916      6.062351
  H      -6.863181      0.741330      2.265712
  H     -11.102315      2.494673      2.239404
  H     -12.295747      4.228496      3.592296
  H     -11.098570      5.427112      5.417088
  H      -8.746732      4.928507      5.913188
  H       1.340257      0.067181      4.697739
  H      -0.056206      0.211113      3.607618
  H       0.131237     -1.396790      6.189412
  H      -2.160139     -2.024578      5.765553
  H      -3.526350      2.457060      3.181268
  H      -5.518659     -0.847577      0.717333
  H      -5.535946     -3.346292      0.815539
  H      -4.150324     -4.538606      2.505023
  H      -2.751540     -3.275868      4.100002
  H      -3.035326     -0.808153      7.816408
  H      -3.865162     -0.129043      6.418577
  H      -4.108190      1.186985      9.186444
  H      -6.410961      1.179375      8.847380
  H      -6.142877     -2.015469      4.510650
  H     -10.440208     -0.437539      4.580117
  H     -11.683329      1.234727      5.965477
  H     -10.518194      2.430394      7.811943
  H      -8.157618      1.975007      8.308319
  N      -1.450022      3.463308      4.109301
  N      -2.039058      4.540364      3.747424
  H      -2.758873      4.951544      4.371237
  H      -1.831700      4.983724      2.849988
93
Coordinates from ORCA-job orca E -6255.277361262584
  N      -2.792427      3.975687      6.346838
  Mo     -1.813713      2.297322      5.630906
  N      -2.305451      1.077430      7.171402
  C      -1.414667      1.198395      8.322675
  C      -0.962660      2.644257      8.506448
  N      -0.442052      3.189762      7.216851
  C      -0.582388      4.666948      7.095063
  C      -2.057806      5.009448      7.074145
  C       0.977557      2.799925      6.985006
  C       1.103183      2.433328      5.511546
  N      -0.010903      1.562496      5.247851
  H      -2.208406      6.015443      6.641043
  H      -2.436613      5.070324      8.112700
  H      -0.097559      4.946673      6.150331
  H      -0.057664      5.180434      7.918630
  H       2.068928      1.946208      5.306469
  H       1.034982      3.340622      4.878962
  H       1.198993      1.915265      7.596119
  H       1.646617      3.617719      7.294491
  H      -1.884742      0.860427      9.262376
  H      -0.531698      0.545558      8.160030
  H      -1.823767      3.250664      8.810510
  H      -0.187579      2.725735      9.285985
  C      -4.168216      3.887252      6.845899
  C      -5.087534      3.272051      5.843758
  C      -6.330353      3.687781      5.551554
  C      -7.181340      3.035291      4.552370
  N      -6.624177      2.074928      3.813550
  C      -7.381350      1.495121      2.858526
  N      -8.640441      1.760898      2.554700
  C      -9.246367      2.722220      3.309584
  C     -10.605145      3.034200      3.054975
  C     -11.249806      3.989994      3.809946
  C     -10.564793      4.670847      4.844141
  C      -9.240526      4.391432      5.111147
  C      -8.547296      3.414431      4.353256
  C       0.254864      0.245505      4.664537
  C      -0.435804     -0.846630      5.421059
  C      -1.719535     -1.179157      5.214795
  C      -2.601406     -0.522440      4.250285
  N      -2.694805      0.831298      4.205300
  C      -3.475998      1.373469      3.197598
  N      -4.163318      0.723416      2.303440
  C      -4.159535     -0.642138      2.374096
  C      -4.938531     -1.382898      1.458153
  C      -4.947112     -2.762189      1.522985
  C      -4.163402     -3.441143      2.484234
  C      -3.379409     -2.738705      3.376715
  C      -3.376036     -1.321239      3.353865
  C      -3.411783      0.147842      7.362852
  C      -4.473559      0.688071      8.273804
  C      -5.810673      0.674769      8.086013
  C      -6.558894      0.102554      6.966514
  N      -5.954928     -0.775927      6.158691
  C      -6.682329     -1.308602      5.148730
  N      -7.953836     -1.098482      4.869053
  C      -8.602117     -0.200872      5.670498
  C      -9.964247      0.084498      5.408958
  C     -10.639752      1.006609      6.179519
  C      -9.979159      1.679866      7.231863
  C      -8.653282      1.417678      7.511462
  C      -7.933429      0.463900      6.749287
  H      -4.518882      4.907613      7.085026
  H      -4.208992      3.308990      7.796033
  H      -4.733184      2.368873      5.330686
  H      -6.727309      4.566264      6.065419
  H      -6.879578      0.723826      2.268725
  H     -11.111176      2.491769      2.255438
  H     -12.296904      4.226434      3.613525
  H     -11.090767      5.422592      5.434542
  H      -8.737629      4.920969      5.920311
  H       1.341280      0.071966      4.680758
  H      -0.064524      0.237093      3.604497
  H       0.134651     -1.384320      6.181984
  H      -2.150245     -2.022656      5.757660
  H      -3.502383      2.461722      3.164685
  H      -5.526742     -0.838474      0.718711
  H      -5.559133     -3.336039      0.825921
  H      -4.175962     -4.531283      2.514862
  H      -2.764192     -3.270371      4.101782
  H      -3.035063     -0.805896      7.789738
  H      -3.866648     -0.109525      6.401490
  H      -4.109377      1.172327      9.186513
  H      -6.412964      1.160128      8.854989
  H      -6.144813     -2.010523      4.502583
  H     -10.442026     -0.432754      4.576346
  H     -11.686161      1.231886      5.969437
  H     -10.522301      2.418690      7.822610
  H      -8.161558      1.961581      8.317221
  N      -1.426406      3.459900      4.102424
  N      -2.001339      4.539687      3.726246
  H      -2.747174      4.943412      4.324965
  H      -1.771286      4.980379      2.832706
93
Coordinates from ORCA-job orca E -6255.277824732469
  N      -2.775802      3.989401      6.303255
  Mo     -1.801504      2.297022      5.625582
  N      -2.310729      1.098765      7.175842
  C      -1.431481      1.222096      8.334504
  C      -0.981392      2.669750      8.512288
  N      -0.443147      3.197257      7.224162
  C      -0.569787      4.672229      7.078949
  C      -2.042266      5.027196      7.029866
  C       0.974519      2.791637      7.016172
  C       1.121126      2.421280      5.546447
  N       0.005527      1.560975      5.265579
  H      -2.177603      6.027509      6.580300
  H      -2.438024      5.103814      8.060208
  H      -0.068148      4.934175      6.137891
  H      -0.054335      5.194861      7.902774
  H       2.084598      1.922338      5.358949
  H       1.074015      3.328541      4.910970
  H       1.174742      1.904387      7.630615
  H       1.648995      3.601193      7.335763
  H      -1.912623      0.888190      9.269936
  H      -0.548047      0.566859      8.182186
  H      -1.847722      3.277888      8.797088
  H      -0.217109      2.761901      9.301305
  C      -4.147772      3.884739      6.818937
  C      -5.071883      3.267469      5.824564
  C      -6.317934      3.684298      5.547046
  C      -7.182725      3.035501      4.558854
  N      -6.636718      2.073419      3.814485
  C      -7.406841      1.496035      2.867090
  N      -8.666050      1.768554      2.574939
  C      -9.260140      2.732588      3.334812
  C     -10.619932      3.051753      3.093042
  C     -11.253433      4.009364      3.854495
  C     -10.556408      4.686766      4.883529
  C      -9.231224      4.400614      5.137607
  C      -8.549242      3.420553      4.372565
  C       0.255361      0.253392      4.662706
  C      -0.429863     -0.843213      5.418356
  C      -1.712733     -1.178298      5.215858
  C      -2.596507     -0.522321      4.251201
  N      -2.685580      0.832035      4.202356
  C      -3.461464      1.375130      3.192529
  N      -4.159106      0.727017      2.303766
  C      -4.163718     -0.639319      2.378757
  C      -4.948596     -1.379035      1.468266
  C      -4.961648     -2.758521      1.535779
  C      -4.176953     -3.437878      2.495811
  C      -3.386857     -2.735997      3.384084
  C      -3.378182     -1.318114      3.357666
  C      -3.415872      0.164244      7.355695
  C      -4.485936      0.693250      8.263630
  C      -5.822688      0.671416      8.069703
  C      -6.563389      0.093443      6.947780
  N      -5.951333     -0.780026      6.139328
  C      -6.674966     -1.320143      5.129931
  N      -7.948408     -1.120160      4.850256
  C      -8.603432     -0.226899      5.651009
  C      -9.967723      0.048419      5.388199
  C     -10.650562      0.965912      6.157791
  C      -9.995495      1.644551      7.210434
  C      -8.667927      1.392369      7.490794
  C      -7.940346      0.443799      6.729388
  H      -4.506829      4.898079      7.073325
  H      -4.168382      3.294565      7.761570
  H      -4.722108      2.366507      5.305131
  H      -6.709302      4.562522      6.065591
  H      -6.914142      0.720753      2.275087
  H     -11.136064      2.512622      2.297731
  H     -12.301223      4.250150      3.667305
  H     -11.073786      5.440304      5.479062
  H      -8.716385      4.926061      5.941839
  H       1.340741      0.071900      4.660331
  H      -0.080430      0.256194      3.607465
  H       0.145460     -1.377171      6.178599
  H      -2.139155     -2.022463      5.760518
  H      -3.480931      2.463700      3.147973
  H      -5.536539     -0.833734      0.729260
  H      -5.577719     -3.332169      0.842247
  H      -4.193381     -4.527838      2.529656
  H      -2.773525     -3.272174      4.106960
  H      -3.038487     -0.791476      7.777654
  H      -3.863892     -0.086859      6.390565
  H      -4.130534      1.178010      9.179186
  H      -6.431634      1.152815      8.836102
  H      -6.132257     -2.019164      4.484334
  H     -10.441265     -0.472612      4.555563
  H     -11.698503      1.182958      5.946898
  H     -10.544458      2.379273      7.800822
  H      -8.180699      1.939932      8.296954
  N      -1.392654      3.447175      4.088810
  N      -1.979052      4.525255      3.723225
  H      -2.709933      4.929310      4.340567
  H      -1.746489      4.981437      2.837921
93
Coordinates from ORCA-job orca E -6255.278318424215
  N      -2.774465      3.990454      6.291208
  Mo     -1.794858      2.297397      5.624562
  N      -2.318040      1.109305      7.177189
  C      -1.447403      1.233973      8.343028
  C      -0.999203      2.680426      8.517818
  N      -0.449784      3.201554      7.231927
  C      -0.575174      4.675570      7.078109
  C      -2.046713      5.031887      7.017805
  C       0.969465      2.791994      7.042837
  C       1.135385      2.414860      5.577754
  N       0.019822      1.559329      5.284371
  H      -2.176704      6.028924      6.559683
  H      -2.449260      5.116070      8.044565
  H      -0.068389      4.931335      6.138016
  H      -0.064923      5.203683      7.902061
  H       2.098991      1.909461      5.408341
  H       1.106144      3.320084      4.936950
  H       1.155714      1.903894      7.660700
  H       1.642439      3.599034      7.372093
  H      -1.935779      0.903031      9.275434
  H      -0.564428      0.576923      8.196890
  H      -1.870819      3.286122      8.790447
  H      -0.243552      2.779858      9.314179
  C      -4.144967      3.861646      6.810160
  C      -5.067169      3.251469      5.811856
  C      -6.314872      3.668560      5.541339
  C      -7.184190      3.019520      4.556258
  N      -6.645605      2.049026      3.816200
  C      -7.420865      1.471884      2.872587
  N      -8.678374      1.752563      2.579703
  C      -9.265398      2.724254      3.335698
  C     -10.623075      3.052095      3.093006
  C     -11.249937      4.016422      3.851493
  C     -10.547848      4.692310      4.878527
  C      -9.224372      4.398413      5.132553
  C      -8.549052      3.411677      4.370281
  C       0.259007      0.264181      4.654247
  C      -0.426000     -0.836733      5.404261
  C      -1.708902     -1.174582      5.200511
  C      -2.593915     -0.515915      4.241270
  N      -2.684192      0.838790      4.198665
  C      -3.457468      1.385328      3.190233
  N      -4.151218      0.741150      2.294768
  C      -4.157416     -0.625189      2.365970
  C      -4.940575     -1.361439      1.451487
  C      -4.956643     -2.741134      1.515942
  C      -4.176597     -3.424085      2.477321
  C      -3.387915     -2.725280      3.369564
  C      -3.375821     -1.307456      3.345293
  C      -3.420500      0.170328      7.353087
  C      -4.485735      0.688142      8.272984
  C      -5.823653      0.660091      8.089996
  C      -6.567276      0.085643      6.968635
  N      -5.957858     -0.790712      6.162116
  C      -6.683007     -1.326951      5.151596
  N      -7.955797     -1.123332      4.871585
  C      -8.608421     -0.228022      5.671758
  C      -9.971792      0.051617      5.408840
  C     -10.651188      0.972784      6.177319
  C      -9.993561      1.650912      7.228964
  C      -8.666942      1.393862      7.509855
  C      -7.943047      0.441082      6.749721
  H      -4.512291      4.866466      7.083676
  H      -4.159935      3.252158      7.739939
  H      -4.728929      2.352417      5.282379
  H      -6.707226      4.543208      6.065325
  H      -6.935742      0.689114      2.283935
  H     -11.142910      2.513537      2.299545
  H     -12.296257      4.263550      3.663771
  H     -11.060007      5.450941      5.472298
  H      -8.705290      4.923159      5.934764
  H       1.343441      0.076289      4.637006
  H      -0.087042      0.282685      3.602623
  H       0.150451     -1.372797      6.162445
  H      -2.130086     -2.024563      5.740538
  H      -3.477134      2.473690      3.149546
  H      -5.525661     -0.813476      0.711972
  H      -5.571999     -3.312132      0.819377
  H      -4.195783     -4.514122      2.509228
  H      -2.779095     -3.264861      4.094219
  H      -3.039385     -0.789572      7.761744
  H      -3.873156     -0.070933      6.386691
  H      -4.125721      1.169471      9.188771
  H      -6.429959      1.131902      8.864363
  H      -6.142043     -2.026040      4.505328
  H     -10.447439     -0.468373      4.576635
  H     -11.698447      1.193305      5.965913
  H     -10.539772      2.388931      7.818050
  H      -8.176949      1.940698      8.314829
  N      -1.380739      3.439344      4.085595
  N      -1.948915      4.511173      3.676269
  H      -2.702322      4.930977      4.254057
  H      -1.683946      4.945602      2.789478
93
Coordinates from ORCA-job orca E -6255.278739551355
  N      -2.766220      3.992449      6.276385
  Mo     -1.781912      2.299083      5.624202
  N      -2.324171      1.122834      7.175593
  C      -1.464119      1.251045      8.350388
  C      -1.015222      2.698151      8.520072
  N      -0.451141      3.207926      7.236107
  C      -0.570710      4.680254      7.068584
  C      -2.041209      5.041599      6.994515
  C       0.969214      2.792023      7.068167
  C       1.154948      2.404666      5.608545
  N       0.036741      1.557014      5.305195
  H      -2.162254      6.032605      6.520998
  H      -2.451609      5.142006      8.016462
  H      -0.057207      4.925588      6.129366
  H      -0.064031      5.214226      7.891036
  H       2.116821      1.889514      5.459323
  H       1.147065      3.305203      4.959619
  H       1.141073      1.905905      7.692898
  H       1.642113      3.596757      7.403157
  H      -1.961975      0.926340      9.279800
  H      -0.582249      0.590363      8.215097
  H      -1.889996      3.305813      8.778516
  H      -0.269062      2.804418      9.324452
  C      -4.134654      3.848294      6.801955
  C      -5.060826      3.243206      5.803692
  C      -6.309755      3.661189      5.540437
  C      -7.185385      3.011630      4.561226
  N      -6.655616      2.032277      3.826499
  C      -7.438968      1.454853      2.889055
  N      -8.694779      1.742591      2.599735
  C      -9.273002      2.723636      3.350765
  C     -10.628839      3.059167      3.109259
  C     -11.246637      4.033432      3.862272
  C     -10.536678      4.711724      4.882322
  C      -9.214692      4.410324      5.134423
  C      -8.548578      3.413319      4.377762
  C       0.262677      0.275274      4.645976
  C      -0.419242     -0.831599      5.391155
  C      -1.703426     -1.167882      5.191936
  C      -2.592369     -0.507974      4.238634
  N      -2.674034      0.846947      4.193356
  C      -3.444701      1.397406      3.187332
  N      -4.145686      0.756848      2.294718
  C      -4.163351     -0.609363      2.369835
  C      -4.955464     -1.341373      1.460086
  C      -4.981043     -2.720783      1.526531
  C      -4.201549     -3.407832      2.485088
  C      -3.404239     -2.713130      3.373083
  C      -3.383341     -1.295671      3.347474
  C      -3.423225      0.177178      7.342172
  C      -4.489013      0.683461      8.267635
  C      -5.827180      0.645077      8.089847
  C      -6.568301      0.068511      6.968286
  N      -5.955072     -0.808602      6.165647
  C      -6.677019     -1.347332      5.154309
  N      -7.949438     -1.147038      4.871801
  C      -8.605634     -0.251094      5.668219
  C      -9.969243      0.024833      5.402434
  C     -10.651432      0.947349      6.166643
  C      -9.996709      1.630483      7.216842
  C      -8.670312      1.376447      7.501037
  C      -7.943832      0.422081      6.745500
  H      -4.505880      4.848313      7.087683
  H      -4.141195      3.229086      7.725374
  H      -4.728631      2.345839      5.267916
  H      -6.699500      4.534838      6.068011
  H      -6.964654      0.662301      2.304265
  H     -11.154685      2.518796      2.321044
  H     -12.291610      4.286679      3.675485
  H     -11.041942      5.478160      5.471873
  H      -8.688752      4.937079      5.930800
  H       1.345856      0.081402      4.610991
  H      -0.096235      0.309790      3.599368
  H       0.159316     -1.367362      6.147837
  H      -2.122185     -2.019219      5.731850
  H      -3.453993      2.485539      3.141932
  H      -5.539252     -0.789718      0.722306
  H      -5.602841     -3.288549      0.833065
  H      -4.227545     -4.497641      2.518367
  H      -2.796057     -3.257484      4.094768
  H      -3.038257     -0.785063      7.741521
  H      -3.874677     -0.056849      6.373079
  H      -4.130217      1.163872      9.184311
  H      -6.435350      1.108187      8.868041
  H      -6.133553     -2.046307      4.510291
  H     -10.442610     -0.498567      4.571115
  H     -11.698724      1.165285      5.952853
  H     -10.545140      2.369956      7.801966
  H      -8.182116      1.926754      8.304730
  N      -1.355876      3.433615      4.084131
  N      -1.929101      4.496530      3.657456
  H      -2.694710      4.916202      4.218417
  H      -1.648161      4.934723      2.777620
93
Coordinates from ORCA-job orca E -6255.279216421884
  N      -2.761658      3.984372      6.268147
  Mo     -1.770135      2.296892      5.624968
  N      -2.329766      1.132072      7.176945
  C      -1.476812      1.264391      8.356802
  C      -1.028443      2.712048      8.522082
  N      -0.453680      3.213495      7.239540
  C      -0.572264      4.684061      7.061489
  C      -2.043012      5.044855      6.974604
  C       0.968808      2.797125      7.088411
  C       1.170465      2.398861      5.634407
  N       0.052410      1.553279      5.325273
  H      -2.158376      6.028123      6.483741
  H      -2.461186      5.162708      7.991201
  H      -0.054138      4.923522      6.123400
  H      -0.070333      5.224054      7.882992
  H       2.131807      1.877303      5.503152
  H       1.179028      3.293584      4.976761
  H       1.134089      1.915358      7.720753
  H       1.638479      3.603927      7.424439
  H      -1.980203      0.946475      9.285654
  H      -0.595523      0.600815      8.231317
  H      -1.905792      3.320506      8.771372
  H      -0.289695      2.824004      9.332530
  C      -4.129640      3.829198      6.793238
  C      -5.057995      3.222452      5.798817
  C      -6.309476      3.640001      5.544551
  C      -7.188322      2.994253      4.564889
  N      -6.663630      2.012976      3.830484
  C      -7.448434      1.443902      2.888658
  N      -8.701834      1.740860      2.596415
  C      -9.275500      2.723985      3.348789
  C     -10.627858      3.069476      3.104036
  C     -11.240296      4.047379      3.857411
  C     -10.527872      4.718478      4.880437
  C      -9.208813      4.406814      5.135824
  C      -8.548347      3.405968      4.379484
  C       0.272747      0.288380      4.634396
  C      -0.399188     -0.829972      5.373146
  C      -1.683547     -1.169482      5.176080
  C      -2.577576     -0.509242      4.229553
  N      -2.660830      0.846214      4.188980
  C      -3.436282      1.398770      3.188571
  N      -4.143330      0.760229      2.298499
  C      -4.160133     -0.605723      2.370371
  C      -4.958466     -1.334749      1.462919
  C      -4.983569     -2.714247      1.524608
  C      -4.198216     -3.404372      2.476272
  C      -3.395326     -2.713057      3.362160
  C      -3.373575     -1.295540      3.341240
  C      -3.427060      0.183012      7.339501
  C      -4.494700      0.679175      8.269552
  C      -5.833263      0.633209      8.096983
  C      -6.577658      0.060019      6.975484
  N      -5.966749     -0.813363      6.167345
  C      -6.691300     -1.345670      5.153947
  N      -7.963944     -1.141733      4.874397
  C      -8.617455     -0.248697      5.676373
  C      -9.980418      0.032656      5.413255
  C     -10.658583      0.954738      6.181759
  C     -10.000581      1.631368      7.234271
  C      -8.674789      1.371517      7.516300
  C      -7.952514      0.417687      6.756077
  H      -4.505202      4.826946      7.081747
  H      -4.130113      3.209228      7.716251
  H      -4.729228      2.326863      5.259143
  H      -6.697061      4.511890      6.076276
  H      -6.979043      0.649038      2.303208
  H     -11.155698      2.534925      2.313208
  H     -12.282766      4.308997      3.668191
  H     -11.029215      5.487875      5.469553
  H      -8.680270      4.928446      5.933799
  H       1.355758      0.096722      4.580851
  H      -0.098028      0.338383      3.592867
  H       0.184068     -1.364756      6.126801
  H      -2.098745     -2.024922      5.712515
  H      -3.449669      2.487179      3.147660
  H      -5.546266     -0.779510      0.731025
  H      -5.609546     -3.279671      0.832939
  H      -4.224043     -4.494288      2.506737
  H      -2.784953     -3.262417      4.078061
  H      -3.038997     -0.780720      7.731707
  H      -3.879055     -0.046605      6.369861
  H      -4.137066      1.159621      9.186501
  H      -6.441051      1.090389      8.879347
  H      -6.149485     -2.039772      4.503171
  H     -10.456223     -0.485402      4.579947
  H     -11.705346      1.177260      5.969819
  H     -10.545865      2.370743      7.822488
  H      -8.183219      1.916997      8.321356
  N      -1.339746      3.426633      4.082296
  N      -1.933720      4.474061      3.645866
  H      -2.705000      4.887671      4.202885
  H      -1.648931      4.919332      2.770794
93
Coordinates from ORCA-job orca E -6255.279717457114
  N      -2.747280      3.978010      6.267671
  Mo     -1.751755      2.298148      5.627426
  N      -2.333808      1.144065      7.177705
  C      -1.486729      1.279825      8.362293
  C      -1.031118      2.726712      8.522577
  N      -0.445186      3.218842      7.240521
  C      -0.560617      4.688884      7.054837
  C      -2.032154      5.051221      6.956371
  C       0.978892      2.799246      7.103171
  C       1.191584      2.385271      5.654909
  N       0.067778      1.544200      5.345320
  H      -2.140521      6.025236      6.445445
  H      -2.456434      5.191233      7.967432
  H      -0.038641      4.923766      6.117949
  H      -0.060826      5.231449      7.875731
  H       2.150272      1.854482      5.541088
  H       1.217417      3.270923      4.985641
  H       1.138963      1.924462      7.746070
  H       1.646913      3.608823      7.435010
  H      -1.995251      0.972528      9.292162
  H      -0.608240      0.610682      8.248786
  H      -1.905081      3.343043      8.765070
  H      -0.297615      2.837735      9.337838
  C      -4.117668      3.826463      6.786615
  C      -5.050292      3.216708      5.796879
  C      -6.302271      3.636203      5.548602
  C      -7.187401      2.990877      4.573813
  N      -6.672117      2.001202      3.845193
  C      -7.463942      1.432471      2.909515
  N      -8.716335      1.736157      2.619754
  C      -9.281024      2.728506      3.367745
  C     -10.631774      3.079506      3.125822
  C     -11.234756      4.067310      3.874525
  C     -10.513765      4.741086      4.888816
  C      -9.195687      4.423131      5.141966
  C      -8.544878      3.412573      4.390908
  C       0.281841      0.289529      4.631194
  C      -0.395100     -0.833214      5.361452
  C      -1.683468     -1.164041      5.167884
  C      -2.582467     -0.500284      4.229695
  N      -2.657079      0.855091      4.188350
  C      -3.431533      1.412402      3.190116
  N      -4.145027      0.777375      2.303321
  C      -4.172011     -0.587698      2.378090
  C      -4.978558     -1.311966      1.472893
  C      -5.012373     -2.690915      1.534953
  C      -4.227742     -3.385892      2.483482
  C      -3.417018     -2.699993      3.366117
  C      -3.386755     -1.283524      3.346042
  C      -3.432430      0.195932      7.334803
  C      -4.504814      0.690624      8.260925
  C      -5.842057      0.634764      8.086801
  C      -6.579723      0.049827      6.967362
  N      -5.960161     -0.826912      6.170004
  C      -6.677121     -1.374233      5.159944
  N      -7.950436     -1.183569      4.875768
  C      -8.613335     -0.287437      5.666929
  C      -9.977359     -0.018921      5.397283
  C     -10.664112      0.906581      6.153792
  C     -10.014185      1.598952      7.200678
  C      -8.687552      1.351507      7.489544
  C      -7.956414      0.395400      6.741213
  H      -4.491823      4.827992      7.065634
  H      -4.119447      3.217571      7.717189
  H      -4.721518      2.319872      5.260329
  H      -6.682559      4.511452      6.079648
  H      -7.004188      0.630178      2.326448
  H     -11.166431      2.542752      2.341311
  H     -12.276105      4.334591      3.687782
  H     -11.008022      5.518231      5.473619
  H      -8.661237      4.947544      5.933892
  H       1.364221      0.095076      4.574140
  H      -0.088148      0.353415      3.590850
  H       0.185697     -1.372929      6.113029
  H      -2.102823     -2.018843      5.702347
  H      -3.432738      2.501236      3.147537
  H      -5.564101     -0.752034      0.742970
  H      -5.644027     -3.252164      0.845194
  H      -4.259494     -4.475577      2.514093
  H      -2.806473     -3.252475      4.079329
  H      -3.045709     -0.768226      7.727264
  H      -3.880370     -0.034125      6.362880
  H      -4.152357      1.176844      9.176690
  H      -6.454952      1.091156      8.865711
  H      -6.128661     -2.071772      4.518565
  H     -10.446827     -0.549452      4.568352
  H     -11.711723      1.119598      5.936810
  H     -10.566460      2.340840      7.778924
  H      -8.202168      1.908961      8.290020
  N      -1.320178      3.426127      4.085001
  N      -1.937306      4.455837      3.637053
  H      -2.703530      4.873666      4.197082
  H      -1.656187      4.904124      2.762417
93
Coordinates from ORCA-job orca E -6255.280198442884
  N      -2.737687      3.966389      6.261488
  Mo     -1.734778      2.294853      5.624671
  N      -2.342081      1.151878      7.175873
  C      -1.499163      1.288728      8.362223
  C      -1.035124      2.734013      8.520707
  N      -0.440091      3.220345      7.239842
  C      -0.554808      4.690096      7.048679
  C      -2.027046      5.050967      6.935942
  C       0.985370      2.800730      7.113507
  C       1.207278      2.377032      5.670061
  N       0.083094      1.536327      5.358966
  H      -2.130491      6.016485      6.408155
  H      -2.458383      5.208573      7.941234
  H      -0.026384      4.923043      6.115000
  H      -0.060950      5.235030      7.871444
  H       2.164550      1.840727      5.569013
  H       1.243284      3.256589      4.993634
  H       1.143165      1.931460      7.764231
  H       1.649826      3.614257      7.442593
  H      -2.011834      0.988861      9.292643
  H      -0.623113      0.614539      8.257291
  H      -1.904313      3.358249      8.759178
  H      -0.304450      2.841455      9.339002
  C      -4.107842      3.816688      6.780265
  C      -5.046636      3.204884      5.796567
  C      -6.299166      3.627571      5.556914
  C      -7.187770      2.986224      4.582366
  N      -6.675627      1.996777      3.852237
  C      -7.467794      1.433060      2.914352
  N      -8.719810      1.740064      2.624593
  C      -9.281770      2.731938      3.375430
  C     -10.631632      3.086457      3.134708
  C     -11.231341      4.075536      3.884804
  C     -10.507847      4.746898      4.898498
  C      -9.190339      4.425363      5.151145
  C      -8.543169      3.412917      4.399325
  C       0.297202      0.293634      4.622927
  C      -0.374257     -0.836176      5.347238
  C      -1.664585     -1.161526      5.161693
  C      -2.568629     -0.495919      4.228836
  N      -2.643978      0.859417      4.188938
  C      -3.426565      1.417540      3.195577
  N      -4.145918      0.782392      2.313917
  C      -4.170554     -0.582528      2.387681
  C      -4.981636     -1.306563      1.485398
  C      -5.014260     -2.685460      1.545719
  C      -4.224027     -3.381002      2.489314
  C      -3.408819     -2.696092      3.368342
  C      -3.378837     -1.279525      3.350171
  C      -3.443692      0.207349      7.329031
  C      -4.519905      0.696919      8.253955
  C      -5.856885      0.634326      8.080000
  C      -6.593734      0.046912      6.960767
  N      -5.971824     -0.825271      6.160060
  C      -6.688524     -1.374019      5.150040
  N      -7.963172     -1.187176      4.868148
  C      -8.627855     -0.294467      5.661868
  C      -9.992556     -0.028530      5.393588
  C     -10.680835      0.894233      6.152151
  C     -10.032021      1.585854      7.200164
  C      -8.704687      1.340639      7.487996
  C      -7.971898      0.387828      6.737177
  H      -4.481085      4.820211      7.053877
  H      -4.106722      3.216092      7.716030
  H      -4.717300      2.308057      5.261499
  H      -6.673520      4.503747      6.090490
  H      -7.009166      0.632769      2.328180
  H     -11.168645      2.552142      2.350171
  H     -12.272163      4.345830      3.699276
  H     -10.999635      5.525443      5.483613
  H      -8.654447      4.948708      5.942804
  H       1.379982      0.104467      4.559180
  H      -0.077143      0.370268      3.585153
  H       0.210302     -1.381052      6.092137
  H      -2.084762     -2.016146      5.696027
  H      -3.429942      2.506653      3.156820
  H      -5.570719     -0.745423      0.759263
  H      -5.649323     -3.246080      0.858587
  H      -4.254582     -4.470781      2.519076
  H      -2.793697     -3.249074      4.077029
  H      -3.059298     -0.758855      7.719462
  H      -3.889088     -0.020566      6.355846
  H      -4.170710      1.184639      9.170184
  H      -6.471622      1.088007      8.859114
  H      -6.138809     -2.068823      4.506351
  H     -10.461238     -0.558676      4.563920
  H     -11.729028      1.105580      5.936190
  H     -10.585652      2.325554      7.779959
  H      -8.219887      1.897740      8.289100
  N      -1.303971      3.426306      4.085920
  N      -1.941803      4.439553      3.629706
  H      -2.719868      4.844000      4.183886
  H      -1.663113      4.891749      2.755793
93
Coordinates from ORCA-job orca E -6255.280717644402
  N      -2.732537      3.956142      6.257100
  Mo     -1.718847      2.293452      5.620257
  N      -2.351345      1.158191      7.173329
  C      -1.512959      1.298394      8.362150
  C      -1.039377      2.740285      8.518229
  N      -0.435631      3.222120      7.238150
  C      -0.551646      4.693250      7.043904
  C      -2.025043      5.051152      6.918595
  C       0.991303      2.801867      7.120589
  C       1.220901      2.370391      5.680841
  N       0.096178      1.529753      5.365715
  H      -2.127022      6.009045      6.377075
  H      -2.459778      5.222344      7.919884
  H      -0.016134      4.925957      6.114238
  H      -0.065033      5.239573      7.869968
  H       2.176848      1.829849      5.589582
  H       1.263572      3.245859      5.000128
  H       1.145872      1.936237      7.777049
  H       1.651453      3.618756      7.449934
  H      -2.030106      1.005941      9.292747
  H      -0.638869      0.620168      8.265531
  H      -1.902583      3.373882      8.751991
  H      -0.310362      2.842134      9.338587
  C      -4.099974      3.805784      6.780921
  C      -5.044228      3.194173      5.800910
  C      -6.296045      3.620456      5.566380
  C      -7.186634      2.981793      4.591017
  N      -6.676888      1.991515      3.859229
  C      -7.468432      1.431232      2.920046
  N      -8.720539      1.740818      2.629233
  C      -9.280129      2.732639      3.381594
  C     -10.629736      3.089833      3.142165
  C     -11.227597      4.078679      3.894072
  C     -10.502668      4.747542      4.908169
  C      -9.185400      4.423740      5.160332
  C      -8.540364      3.410868      4.406948
  C       0.312825      0.293990      4.615073
  C      -0.359896     -0.838083      5.333625
  C      -1.651606     -1.161161      5.152279
  C      -2.557948     -0.493878      4.221979
  N      -2.625779      0.861130      4.178544
  C      -3.411745      1.421347      3.186432
  N      -4.137536      0.787495      2.309982
  C      -4.167827     -0.577070      2.388062
  C      -4.985280     -1.299780      1.489774
  C      -5.025052     -2.678242      1.553800
  C      -4.235729     -3.375465      2.497198
  C      -3.414399     -2.692528      3.371491
  C      -3.376357     -1.276145      3.349212
  C      -3.455401      0.217646      7.324056
  C      -4.532369      0.704994      8.248931
  C      -5.869342      0.637228      8.077464
  C      -6.604976      0.043486      6.960607
  N      -5.980371     -0.828067      6.161773
  C      -6.695410     -1.381599      5.153068
  N      -7.970441     -1.198394      4.869599
  C      -8.637769     -0.305624      5.661120
  C     -10.001986     -0.041208      5.389664
  C     -10.692358      0.882770      6.144983
  C     -10.046359      1.576827      7.193094
  C      -8.719332      1.333086      7.484030
  C      -7.984245      0.379664      6.736083
  H      -4.471392      4.809771      7.054264
  H      -4.096795      3.207053      7.717288
  H      -4.715854      2.296128      5.267164
  H      -6.665912      4.497562      6.101488
  H      -7.010976      0.630550      2.333801
  H     -11.168036      2.557369      2.357215
  H     -12.268179      4.350970      3.709807
  H     -10.992571      5.526412      5.494554
  H      -8.650265      4.946609      5.952872
  H       1.396153      0.108228      4.554171
  H      -0.059945      0.383197      3.578017
  H       0.225112     -1.388262      6.074432
  H      -2.071852     -2.014672      5.688347
  H      -3.407069      2.510637      3.148027
  H      -5.573627     -0.738170      0.763355
  H      -5.665525     -3.236985      0.870163
  H      -4.272290     -4.465014      2.530103
  H      -2.798601     -3.243831      4.080892
  H      -3.073659     -0.750390      7.713532
  H      -3.898196     -0.009544      6.349395
  H      -4.183041      1.195493      9.163879
  H      -6.484161      1.091323      8.856133
  H      -6.143059     -2.075848      4.511189
  H     -10.468650     -0.573385      4.560119
  H     -11.740252      1.093145      5.926406
  H     -10.601683      2.317382      7.770231
  H      -8.236412      1.892488      8.284597
  N      -1.296362      3.436324      4.094112
  N      -1.941402      4.438975      3.625242
  H      -2.715265      4.850635      4.180410
  H      -1.657743      4.889446      2.752209
93
Coordinates from ORCA-job orca E -6255.281248000195
  N      -2.730835      3.941938      6.246989
  Mo     -1.701388      2.286544      5.611259
  N      -2.361246      1.162204      7.168781
  C      -1.527142      1.307127      8.358830
  C      -1.043324      2.745277      8.511662
  N      -0.431480      3.221495      7.232734
  C      -0.550006      4.692836      7.033748
  C      -2.024131      5.046397      6.896586
  C       0.995986      2.800923      7.123828
  C       1.233273      2.363614      5.687429
  N       0.111095      1.521468      5.366404
  H      -2.127345      5.997288      6.343536
  H      -2.460262      5.228199      7.895235
  H      -0.005719      4.924173      6.108798
  H      -0.072480      5.241256      7.863710
  H       2.188869      1.821524      5.602991
  H       1.277224      3.237575      5.005332
  H       1.146943      1.938612      7.785848
  H       1.652478      3.620730      7.453478
  H      -2.050294      1.021527      9.288187
  H      -0.655163      0.624729      8.269352
  H      -1.899596      3.389450      8.740061
  H      -0.314460      2.840693      9.332709
  C      -4.094590      3.795719      6.781528
  C      -5.043870      3.184718      5.804454
  C      -6.293155      3.617398      5.571421
  C      -7.187075      2.983258      4.596295
  N      -6.680665      1.993086      3.859322
  C      -7.474588      1.436873      2.920665
  N      -8.726451      1.749684      2.632629
  C      -9.282330      2.739728      3.388814
  C     -10.632650      3.100433      3.154423
  C     -11.227583      4.086799      3.910816
  C     -10.499559      4.751742      4.925671
  C      -9.182147      4.425233      5.173249
  C      -8.540234      3.413861      4.414654
  C       0.332086      0.286830      4.612526
  C      -0.348047     -0.842479      5.326112
  C      -1.641004     -1.160781      5.150842
  C      -2.548446     -0.490988      4.221284
  N      -2.612483      0.863160      4.175303
  C      -3.401570      1.425059      3.184597
  N      -4.132207      0.792154      2.312761
  C      -4.164794     -0.573038      2.392613
  C      -4.984764     -1.295625      1.497581
  C      -5.026616     -2.674103      1.563144
  C      -4.236122     -3.371515      2.505426
  C      -3.412014     -2.688293      3.376471
  C      -3.371913     -1.271587      3.351815
  C      -3.468863      0.227898      7.320058
  C      -4.544727      0.717693      8.243439
  C      -5.881820      0.646412      8.073251
  C      -6.613280      0.046863      6.957062
  N      -5.983902     -0.824439      6.161617
  C      -6.695685     -1.383542      5.153674
  N      -7.970931     -1.206231      4.867771
  C      -8.643149     -0.315021      5.656645
  C     -10.008291     -0.057555      5.382828
  C     -10.704245      0.863979      6.135891
  C     -10.063276      1.562498      7.184153
  C      -8.735495      1.325538      7.477108
  C      -7.994443      0.374995      6.731136
  H      -4.462167      4.800850      7.054436
  H      -4.090775      3.197311      7.717320
  H      -4.714324      2.285253      5.274923
  H      -6.658384      4.495724      6.107939
  H      -7.018277      0.637567      2.331507
  H     -11.173530      2.571116      2.368994
  H     -12.268415      4.360776      3.730121
  H     -10.986386      5.529453      5.516147
  H      -8.645723      4.945902      5.966586
  H       1.415523      0.100507      4.560388
  H      -0.035870      0.385025      3.574722
  H       0.236122     -1.400476      6.062006
  H      -2.060302     -2.012630      5.689945
  H      -3.391471      2.513849      3.145530
  H      -5.574414     -0.735266      0.771155
  H      -5.669865     -3.232561      0.881882
  H      -4.274585     -4.460985      2.539273
  H      -2.793112     -3.236989      4.085330
  H      -3.091983     -0.741585      7.712327
  H      -3.909226     -0.000265      6.344344
  H      -4.194493      1.210729      9.156890
  H      -6.497287      1.100255      8.851197
  H      -6.139304     -2.077366      4.515106
  H     -10.471440     -0.593289      4.553586
  H     -11.752840      1.068900      5.915408
  H     -10.623086      2.300849      7.759824
  H      -8.256757      1.888207      8.277826
  N      -1.287416      3.445821      4.104979
  N      -1.933098      4.445070      3.628350
  H      -2.726967      4.838143      4.168863
  H      -1.644228      4.897946      2.758483
93
Coordinates from ORCA-job orca E -6255.279916549861
  N      -2.740058      3.942822      6.248336
  Mo     -1.694553      2.293696      5.605750
  N      -2.377624      1.175937      7.162537
  C      -1.547384      1.319894      8.353513
  C      -1.055538      2.755638      8.509927
  N      -0.436296      3.229371      7.234742
  C      -0.554057      4.698586      7.033231
  C      -2.027383      5.051452      6.889166
  C       0.989838      2.808035      7.132469
  C       1.234933      2.372506      5.697259
  N       0.116819      1.531532      5.367054
  H      -2.130789      5.997890      6.328968
  H      -2.462910      5.240721      7.886701
  H      -0.001697      4.928295      6.112639
  H      -0.083402      5.246927      7.867255
  H       2.190154      1.829403      5.616290
  H       1.279867      3.249394      5.018630
  H       1.136710      1.946425      7.796491
  H       1.646615      3.627105      7.463689
  H      -2.077355      1.034979      9.278986
  H      -0.677347      0.633696      8.266595
  H      -1.906706      3.407104      8.736254
  H      -0.326647      2.843166      9.331781
  C      -4.099141      3.807666      6.799539
  C      -5.056635      3.200349      5.826315
  C      -6.303777      3.643542      5.601016
  C      -7.212114      3.021805      4.633355
  N      -6.720174      2.032953      3.883724
  C      -7.529960      1.487140      2.951893
  N      -8.781561      1.810143      2.680565
  C      -9.322284      2.797897      3.448860
  C     -10.673434      3.170144      3.233142
  C     -11.253393      4.154226      4.002518
  C     -10.509643      4.808254      5.014178
  C      -9.191899      4.471027      5.242979
  C      -8.565206      3.460845      4.469563
  C       0.342038      0.291667      4.623735
  C      -0.350168     -0.829684      5.336378
  C      -1.636789     -1.156486      5.145717
  C      -2.524366     -0.522762      4.170364
  N      -2.592713      0.827476      4.069013
  C      -3.358003      1.347798      3.037680
  N      -4.067540      0.678718      2.175893
  C      -4.097108     -0.683841      2.306809
  C      -4.891008     -1.444689      1.422644
  C      -4.927103     -2.820260      1.540280
  C      -4.155948     -3.476092      2.527136
  C      -3.356662     -2.754106      3.390344
  C      -3.323511     -1.338343      3.310599
  C      -3.485406      0.241562      7.307244
  C      -4.565336      0.721941      8.230014
  C      -5.902570      0.645234      8.056600
  C      -6.628484      0.052080      6.933307
  N      -5.995998     -0.812790      6.131853
  C      -6.705386     -1.363053      5.116733
  N      -7.979779     -1.183507      4.829133
  C      -8.654511     -0.300451      5.624621
  C     -10.020008     -0.043151      5.350426
  C     -10.719597      0.869019      6.111232
  C     -10.082201      1.558092      7.168099
  C      -8.754598      1.321047      7.461026
  C      -8.009722      0.379781      6.707085
  H      -4.459962      4.814704      7.074261
  H      -4.092206      3.208133      7.734155
  H      -4.726297      2.302440      5.296946
  H      -6.659437      4.521705      6.144412
  H      -7.083608      0.689867      2.352269
  H     -11.226744      2.649771      2.450263
  H     -12.294595      4.435424      3.835391
  H     -10.984136      5.584846      5.615896
  H      -8.641833      4.982391      6.033215
  H       1.424998      0.100425      4.586281
  H      -0.015377      0.386786      3.581688
  H       0.222914     -1.377089      6.089063
  H      -2.059934     -1.997479      5.698155
  H      -3.352239      2.433417      2.954203
  H      -5.466434     -0.917282      0.660941
  H      -5.550829     -3.408866      0.866310
  H      -4.190232     -4.563617      2.602073
  H      -2.752872     -3.271868      4.134599
  H      -3.109726     -0.730134      7.696742
  H      -3.921132      0.017426      6.329081
  H      -4.219342      1.210915      9.146980
  H      -6.521392      1.090883      8.836503
  H      -6.147454     -2.052419      4.474234
  H     -10.480625     -0.571556      4.515100
  H     -11.768167      1.073685      5.890493
  H     -10.644788      2.288931      7.750585
  H      -8.279067      1.876192      8.269008
  N      -1.282877      3.476000      4.125281
  N      -1.930255      4.480057      3.658781
  H      -2.743912      4.841621      4.191474
  H      -1.639914      4.948760      2.797666
93
Coordinates from ORCA-job orca E -6255.281475592689
  N      -2.745753      3.931551      6.230609
  Mo     -1.679805      2.292547      5.578846
  N      -2.371230      1.170686      7.132823
  C      -1.550223      1.320375      8.331484
  C      -1.061673      2.754879      8.490000
  N      -0.435291      3.229621      7.217401
  C      -0.558959      4.699120      7.014966
  C      -2.033640      5.046206      6.865480
  C       0.993839      2.812117      7.122197
  C       1.249886      2.377622      5.687429
  N       0.134278      1.533930      5.348087
  H      -2.140654      5.988852      6.299819
  H      -2.468435      5.239584      7.862038
  H      -0.001802      4.930839      6.097915
  H      -0.095947      5.249364      7.852156
  H       2.207320      1.837775      5.611470
  H       1.295301      3.256318      5.010678
  H       1.137812      1.949651      7.785720
  H       1.646277      3.631843      7.460086
  H      -2.085814      1.035299      9.253641
  H      -0.677270      0.637117      8.251624
  H      -1.914695      3.406070      8.711005
  H      -0.337043      2.841440      9.315654
  C      -4.100220      3.788349      6.790361
  C      -5.054424      3.181824      5.811976
  C      -6.300767      3.626413      5.584398
  C      -7.209237      3.010021      4.613379
  N      -6.716202      2.031135      3.850693
  C      -7.527385      1.492737      2.915957
  N      -8.781912      1.814420      2.652104
  C      -9.323166      2.791838      3.432830
  C     -10.676520      3.162189      3.226558
  C     -11.257705      4.133680      4.010891
  C     -10.512921      4.776484      5.029437
  C      -9.193176      4.441080      5.249096
  C      -8.565037      3.444262      4.459747
  C       0.367519      0.288924      4.611973
  C      -0.305805     -0.837882      5.336085
  C      -1.595357     -1.177440      5.175449
  C      -2.516210     -0.528547      4.244438
  N      -2.585881      0.822794      4.181678
  C      -3.385332      1.371519      3.193125
  N      -4.126716      0.726438      2.339645
  C      -4.153874     -0.639442      2.435248
  C      -4.983510     -1.375246      1.562997
  C      -5.016848     -2.753601      1.644410
  C      -4.208849     -3.437226      2.581960
  C      -3.375870     -2.739541      3.433211
  C      -3.344345     -1.321908      3.391111
  C      -3.473529      0.228395      7.266801
  C      -4.555460      0.694779      8.195152
  C      -5.893067      0.613912      8.024874
  C      -6.619807      0.022171      6.901396
  N      -5.990829     -0.847630      6.103216
  C      -6.699142     -1.391357      5.084190
  N      -7.969745     -1.199681      4.787959
  C      -8.641376     -0.310729      5.579748
  C     -10.001350     -0.036934      5.294438
  C     -10.695904      0.884101      6.049365
  C     -10.058793      1.565498      7.111510
  C      -8.736429      1.312664      7.414916
  C      -7.996774      0.362472      6.666942
  H      -4.463370      4.791928      7.073301
  H      -4.091083      3.179219      7.718525
  H      -4.722824      2.286112      5.277519
  H      -6.657987      4.501633      6.131096
  H      -7.082297      0.699134      2.310217
  H     -11.229926      2.649685      2.438599
  H     -12.300390      4.413267      3.850946
  H     -10.987872      5.542747      5.643824
  H      -8.643320      4.943479      6.044947
  H       1.452148      0.108008      4.570619
  H       0.003826      0.376538      3.571678
  H       0.288274     -1.385763      6.072105
  H      -1.994380     -2.027074      5.732291
  H      -3.377792      2.459902      3.139886
  H      -5.588479     -0.828500      0.838828
  H      -5.667239     -3.322940      0.979221
  H      -4.242777     -4.526340      2.627563
  H      -2.744300     -3.275494      4.140704
  H      -3.093007     -0.745164      7.646523
  H      -3.905853      0.010980      6.285290
  H      -4.209330      1.181094      9.113389
  H      -6.510729      1.058505      8.806428
  H      -6.142656     -2.084391      4.444656
  H     -10.461474     -0.559376      4.455177
  H     -11.739949      1.101641      5.819754
  H     -10.616907      2.303463      7.689149
  H      -8.260522      1.863077      8.225894
  N      -1.273931      3.501062      4.127469
  N      -1.910554      4.509258      3.656124
  H      -2.709339      4.889213      4.196005
  H      -1.604464      4.981188      2.803806
93
Coordinates from ORCA-job orca E -6255.276405168131
  N      -2.745609      3.886691      6.205785
  Mo     -1.679902      2.227043      5.601933
  N      -2.366806      1.158963      7.191531
  C      -1.547424      1.341921      8.388878
  C      -1.064442      2.781044      8.502079
  N      -0.435916      3.212069      7.215993
  C      -0.556819      4.674637      6.965831
  C      -2.031949      5.019462      6.807106
  C       0.992250      2.782628      7.147151
  C       1.258532      2.301003      5.729900
  N       0.135798      1.458357      5.398929
  H      -2.136446      5.944867      6.212675
  H      -2.466707      5.244885      7.796661
  H      -0.000089      4.876749      6.041794
  H      -0.092865      5.251179      7.784756
  H       2.214016      1.755168      5.677152
  H       1.318715      3.160467      5.029596
  H       1.123534      1.939478      7.837417
  H       1.648725      3.606428      7.466434
  H      -2.084131      1.087320      9.319101
  H      -0.675482      0.656191      8.332227
  H      -1.921347      3.435153      8.700712
  H      -0.342805      2.897221      9.326568
  C      -4.101587      3.747839      6.762449
  C      -5.039743      3.111833      5.789389
  C      -6.278368      3.552063      5.521792
  C      -7.133605      2.909024      4.521685
  N      -6.567576      1.960795      3.772437
  C      -7.311041      1.401770      2.796091
  N      -8.566220      1.673550      2.482107
  C      -9.183070      2.617764      3.250227
  C     -10.539079      2.934659      2.985694
  C     -11.193159      3.876316      3.749704
  C     -10.520661      4.540103      4.803961
  C      -9.199406      4.256855      5.080185
  C      -8.497300      3.293220      4.313564
  C       0.359547      0.203988      4.676944
  C      -0.404556     -0.889877      5.358119
  C      -1.706696     -1.144565      5.129980
  C      -2.544577     -0.416656      4.179451
  N      -2.515886      0.939119      4.140443
  C      -3.255775      1.560144      3.151153
  N      -4.020099      0.985228      2.267983
  C      -4.138093     -0.376581      2.329217
  C      -4.995839     -1.033748      1.421250
  C      -5.120940     -2.408128      1.466203
  C      -4.380895     -3.166482      2.402107
  C      -3.524123     -2.547039      3.289718
  C      -3.398836     -1.134732      3.285865
  C      -3.477373      0.231623      7.361639
  C      -4.527005      0.726470      8.313699
  C      -5.868198      0.662624      8.181094
  C      -6.628229      0.089488      7.072372
  N      -6.012208     -0.748452      6.233152
  C      -6.743554     -1.275785      5.223658
  N      -8.026511     -1.100619      4.975296
  C      -8.688674     -0.248121      5.814623
  C     -10.065824     -0.004836      5.592542
  C     -10.754217      0.871626      6.404000
  C     -10.093082      1.538997      7.460055
  C      -8.752966      1.315585      7.702290
  C      -8.019094      0.409017      6.896839
  H      -4.472368      4.756262      7.017219
  H      -4.096643      3.160606      7.705382
  H      -4.704245      2.204375      5.278149
  H      -6.658162      4.436608      6.037016
  H      -6.801368      0.641678      2.197050
  H     -11.035162      2.407699      2.169784
  H     -12.237800      4.115735      3.544772
  H     -11.053561      5.281316      5.401174
  H      -8.705416      4.772854      5.903093
  H       1.436723     -0.023105      4.680478
  H       0.045391      0.302460      3.622527
  H       0.119554     -1.474092      6.118432
  H      -2.185030     -1.974786      5.652722
  H      -3.179943      2.647517      3.124283
  H      -5.548079     -0.430088      0.700454
  H      -5.791958     -2.916626      0.772896
  H      -4.486313     -4.251758      2.417599
  H      -2.944388     -3.142805      3.994135
  H      -3.099887     -0.740606      7.745706
  H      -3.938295      0.007483      6.393921
  H      -4.149638      1.206725      9.222734
  H      -6.460153      1.101662      8.985427
  H      -6.195424     -1.939036      4.547300
  H     -10.545432     -0.515438      4.757101
  H     -11.812447      1.065184      6.224052
  H     -10.647387      2.242211      8.082678
  H      -8.260395      1.852857      8.511889
  N      -1.270002      3.384617      4.111455
  N      -1.897073      4.380296      3.601545
  H      -2.716040      4.765012      4.104111
  H      -1.581353      4.822009      2.737653
93
Coordinates from ORCA-job orca E -6255.281606816286
  N      -2.737555      3.929150      6.216825
  Mo     -1.669088      2.283187      5.585745
  N      -2.373845      1.178140      7.140873
  C      -1.565313      1.334245      8.349248
  C      -1.079314      2.770152      8.499358
  N      -0.438186      3.229645      7.228713
  C      -0.554923      4.697734      7.010007
  C      -2.028222      5.048763      6.845504
  C       0.990271      2.802207      7.158126
  C       1.265682      2.349124      5.732409
  N       0.145193      1.512279      5.383105
  H      -2.124698      5.985519      6.267714
  H      -2.472125      5.256840      7.834799
  H       0.008928      4.919464      6.094805
  H      -0.096027      5.255361      7.844649
  H       2.220757      1.802616      5.678173
  H       1.332339      3.219181      5.046356
  H       1.118348      1.945097      7.831593
  H       1.644411      3.619637      7.497908
  H      -2.110160      1.060095      9.269182
  H      -0.693877      0.648317      8.285988
  H      -1.936002      3.421697      8.705035
  H      -0.365636      2.866176      9.333416
  C      -4.097713      3.784504      6.760520
  C      -5.037902      3.169897      5.775054
  C      -6.279894      3.613723      5.523525
  C      -7.173841      2.987484      4.543850
  N      -6.667137      2.011474      3.787249
  C      -7.468171      1.464008      2.848370
  N      -8.723788      1.774828      2.575889
  C      -9.278915      2.749785      3.351333
  C     -10.632639      3.108427      3.133132
  C     -11.226798      4.078537      3.910543
  C     -10.494524      4.728760      4.932537
  C      -9.173893      4.404298      5.163354
  C      -8.532098      3.411459      4.381103
  C       0.375761      0.262669      4.653575
  C      -0.347031     -0.851527      5.352030
  C      -1.638665     -1.167510      5.143616
  C      -2.522807     -0.502242      4.190884
  N      -2.566759      0.850546      4.128619
  C      -3.332879      1.414798      3.124858
  N      -4.062731      0.784174      2.249952
  C      -4.115914     -0.580168      2.342349
  C      -4.936471     -1.300098      1.446961
  C      -4.998025     -2.677300      1.527223
  C      -4.230253     -3.376134      2.487115
  C      -3.406712     -2.694877      3.360523
  C      -3.344496     -1.279844      3.318038
  C      -3.483136      0.242606      7.276154
  C      -4.548347      0.711312      8.224388
  C      -5.888372      0.636463      8.081627
  C      -6.641755      0.062573      6.967727
  N      -6.022748     -0.774034      6.128685
  C      -6.753243     -1.306621      5.120515
  N      -8.037159     -1.137064      4.873079
  C      -8.701637     -0.285860      5.711508
  C     -10.079697     -0.047865      5.489589
  C     -10.771025      0.826953      6.300326
  C     -10.112079      1.497674      7.355642
  C      -8.770994      1.279574      7.597552
  C      -8.033951      0.375501      6.792257
  H      -4.466466      4.788970      7.033133
  H      -4.096803      3.181167      7.693036
  H      -4.702439      2.270726      5.248496
  H      -6.644498      4.494466      6.056114
  H      -7.015624      0.670805      2.247383
  H     -11.175991      2.589754      2.342384
  H     -12.270008      4.350490      3.741771
  H     -10.980552      5.492580      5.541246
  H      -8.633234      4.911351      5.962333
  H       1.457213      0.057539      4.646995
  H       0.050761      0.353587      3.601441
  H       0.208839     -1.409324      6.109709
  H      -2.069651     -2.013854      5.681602
  H      -3.303191      2.503714      3.073444
  H      -5.511550     -0.741308      0.708072
  H      -5.641272     -3.234055      0.844688
  H      -4.287395     -4.464227      2.532599
  H      -2.807538     -3.242150      4.087177
  H      -3.104293     -0.735237      7.644945
  H      -3.928876      0.033760      6.297302
  H      -4.184067      1.182763      9.143289
  H      -6.488052      1.064920      8.885976
  H      -6.204438     -1.970835      4.445450
  H     -10.557720     -0.561479      4.654986
  H     -11.830196      1.016180      6.120857
  H     -10.668966      2.199136      7.978095
  H      -8.279993      1.819514      8.406412
  N      -1.240601      3.479296      4.130390
  N      -1.867985      4.484470      3.639651
  H      -2.697057      4.850412      4.141193
  H      -1.544858      4.951192      2.790964
93
Coordinates from ORCA-job orca E -6255.275219931184
  N      -2.743483      3.933136      6.236825
  Mo     -1.694702      2.270852      5.606600
  N      -2.363202      1.197076      7.197054
  C      -1.537168      1.381315      8.387105
  C      -1.040188      2.819241      8.494521
  N      -0.422729      3.246320      7.201382
  C      -0.536400      4.708029      6.954498
  C      -2.011035      5.061530      6.821876
  C       1.000086      2.812671      7.102366
  C       1.237765      2.342488      5.674929
  N       0.114906      1.500184      5.365019
  H      -2.120268      5.986611      6.228183
  H      -2.427661      5.290832      7.818592
  H       0.005416      4.907465      6.020827
  H      -0.054743      5.281451      7.765408
  H       2.191356      1.795621      5.600439
  H       1.283534      3.205526      4.978515
  H       1.144309      1.965373      7.785132
  H       1.665516      3.633457      7.411528
  H      -2.067625      1.128075      9.321093
  H      -0.668371      0.690727      8.324804
  H      -1.889762      3.478875      8.701559
  H      -0.309151      2.932291      9.311526
  C      -4.082785      3.806700      6.832739
  C      -5.061019      3.181459      5.891488
  C      -6.310012      3.629398      5.680636
  C      -7.247732      3.004187      4.744083
  N      -6.779566      2.019014      3.976918
  C      -7.617634      1.480875      3.064433
  N      -8.873534      1.814551      2.823560
  C      -9.389672      2.801253      3.610718
  C     -10.742209      3.185455      3.428797
  C     -11.297460      4.165680      4.221919
  C     -10.526625      4.802348      5.224707
  C      -9.206537      4.453023      5.420269
  C      -8.604298      3.447652      4.621319
  C       0.332217      0.246420      4.645167
  C      -0.366180     -0.865290      5.366577
  C      -1.656951     -1.180535      5.183584
  C      -2.551844     -0.515794      4.238745
  N      -2.607031      0.838593      4.177434
  C      -3.398351      1.396453      3.187969
  N      -4.143474      0.760328      2.328967
  C      -4.182640     -0.604792      2.419608
  C      -5.015684     -1.330091      1.541064
  C      -5.065342     -2.708042      1.621083
  C      -4.272068     -3.401819      2.563815
  C      -3.435652     -2.715437      3.421339
  C      -3.385317     -1.297995      3.379905
  C      -3.465425      0.256220      7.351252
  C      -4.583307      0.762758      8.213034
  C      -5.910690      0.665478      7.982940
  C      -6.577589     -0.018698      6.873610
  N      -5.922059     -0.980500      6.212784
  C      -6.578320     -1.616625      5.211412
  N      -7.819874     -1.427808      4.809025
  C      -8.513430     -0.441626      5.452227
  C      -9.837695     -0.160479      5.036018
  C     -10.549642      0.858459      5.632217
  C      -9.966025      1.632667      6.661407
  C      -8.679893      1.375177      7.091022
  C      -7.923613      0.328127      6.506779
  H      -4.438235      4.816461      7.102894
  H      -4.048409      3.218672      7.774122
  H      -4.746438      2.273397      5.367323
  H      -6.648177      4.519547      6.215488
  H      -7.189986      0.685627      2.448969
  H     -11.316411      2.677234      2.652949
  H     -12.339920      4.456446      4.080710
  H     -10.982286      5.575056      5.845801
  H      -8.633587      4.949872      6.203428
  H       1.413642      0.044715      4.613279
  H      -0.019281      0.325684      3.599276
  H       0.208259     -1.420266      6.112972
  H      -2.078551     -2.026001      5.730480
  H      -3.392562      2.484588      3.140505
  H      -5.610078     -0.774534      0.814756
  H      -5.718155     -3.269483      0.951316
  H      -4.319312     -4.490552      2.608834
  H      -2.817874     -3.263802      4.131417
  H      -3.092900     -0.698678      7.782899
  H      -3.872465     -0.004524      6.370560
  H      -4.280956      1.312702      9.110221
  H      -6.568021      1.172653      8.690730
  H      -6.005079     -2.390685      4.689870
  H     -10.254701     -0.757388      4.224070
  H     -11.565498      1.080360      5.301599
  H     -10.536798      2.445319      7.113228
  H      -8.243300      1.997883      7.871471
  N      -1.298836      3.439409      4.117636
  N      -1.931568      4.446503      3.639143
  H      -2.750149      4.813796      4.158881
  H      -1.627784      4.903941      2.776745
93
Coordinates from ORCA-job orca E -6255.282063479362
  N      -2.737340      3.932613      6.215066
  Mo     -1.672605      2.279415      5.588738
  N      -2.370830      1.186718      7.154856
  C      -1.559411      1.351645      8.359073
  C      -1.069123      2.789029      8.495631
  N      -0.431960      3.235442      7.219054
  C      -0.544827      4.700898      6.986379
  C      -2.017872      5.055351      6.826899
  C       0.993765      2.803399      7.144039
  C       1.260764      2.345368      5.718297
  N       0.140718      1.507222      5.379103
  H      -2.114668      5.986362      6.240158
  H      -2.455115      5.274994      7.816729
  H       0.014940      4.911773      6.066053
  H      -0.080062      5.265828      7.812938
  H       2.215533      1.798753      5.659284
  H       1.321884      3.213643      5.029589
  H       1.123496      1.948918      7.820679
  H       1.652382      3.620632      7.475998
  H      -2.102636      1.085588      9.282129
  H      -0.689605      0.662728      8.299456
  H      -1.923739      3.443534      8.698982
  H      -0.351615      2.891654      9.325739
  C      -4.089886      3.795992      6.778756
  C      -5.043069      3.175482      5.809105
  C      -6.285000      3.623163      5.564234
  C      -7.187470      2.987883      4.599413
  N      -6.690045      1.991996      3.863811
  C      -7.495268      1.432746      2.935141
  N      -8.745179      1.753650      2.650699
  C      -9.290641      2.750800      3.404230
  C     -10.638454      3.123365      3.172174
  C     -11.223859      4.115541      3.928166
  C     -10.488690      4.775591      4.941950
  C      -9.173659      4.438079      5.186047
  C      -8.540976      3.422127      4.425775
  C       0.367707      0.255614      4.655232
  C      -0.348327     -0.857423      5.360320
  C      -1.639461     -1.169742      5.157156
  C      -2.521433     -0.500212      4.204816
  N      -2.563617      0.853953      4.145679
  C      -3.334055      1.421695      3.146778
  N      -4.072866      0.794597      2.276385
  C      -4.127403     -0.569990      2.365181
  C      -4.955799     -1.285581      1.473871
  C      -5.019633     -2.662960      1.550479
  C      -4.245246     -3.366282      2.501705
  C      -3.413649     -2.689691      3.371287
  C      -3.349840     -1.273642      3.333918
  C      -3.473624      0.243208      7.292862
  C      -4.561836      0.707358      8.217270
  C      -5.899395      0.616387      8.055493
  C      -6.636309      0.031490      6.935449
  N      -6.006839     -0.807677      6.105794
  C      -6.725962     -1.342849      5.089740
  N      -8.006448     -1.171079      4.824649
  C      -8.680485     -0.317210      5.652348
  C     -10.054362     -0.075664      5.409175
  C     -10.755189      0.801675      6.208726
  C     -10.109650      1.472242      7.272689
  C      -8.772230      1.252893      7.533009
  C      -8.025803      0.345414      6.740213
  H      -4.453840      4.802761      7.049005
  H      -4.077365      3.199652      7.715493
  H      -4.715596      2.272349      5.285224
  H      -6.641875      4.512350      6.088168
  H      -7.047568      0.625340      2.349782
  H     -11.184781      2.597078      2.388425
  H     -12.262658      4.397583      3.748489
  H     -10.968002      5.557118      5.533369
  H      -8.629194      4.953086      5.977501
  H       1.449079      0.050666      4.641156
  H       0.034961      0.341281      3.604300
  H       0.211910     -1.416246      6.114248
  H      -2.070928     -2.015268      5.696166
  H      -3.308822      2.510269      3.099416
  H      -5.535014     -0.723186      0.740768
  H      -5.668801     -3.216585      0.870874
  H      -4.303429     -4.454535      2.543530
  H      -2.809674     -3.243453      4.089084
  H      -3.089950     -0.725221      7.681867
  H      -3.902029      0.015243      6.311815
  H      -4.219375      1.196112      9.135350
  H      -6.513833      1.046394      8.847763
  H      -6.170319     -2.009290      4.421957
  H     -10.521769     -0.589992      4.568871
  H     -11.811693      0.991877      6.014738
  H     -10.674220      2.174325      7.887557
  H      -8.291606      1.793264      8.347976
  N      -1.249242      3.467627      4.125625
  N      -1.870991      4.477757      3.638615
  H      -2.699076      4.844944      4.141723
  H      -1.546404      4.942092      2.788468
93
Coordinates from ORCA-job orca E -6255.282236330839
  N      -2.731931      3.925014      6.210215
  Mo     -1.663455      2.274108      5.586433
  N      -2.373667      1.198315      7.158429
  C      -1.571845      1.369280      8.367505
  C      -1.075476      2.803139      8.494751
  N      -0.429616      3.235634      7.218212
  C      -0.539434      4.699571      6.976666
  C      -2.012631      5.054344      6.810053
  C       0.995336      2.797483      7.156124
  C       1.271288      2.325651      5.736698
  N       0.147483      1.492209      5.393171
  H      -2.104683      5.978053      6.210967
  H      -2.452729      5.288322      7.795067
  H       0.023046      4.905770      6.057098
  H      -0.076556      5.268258      7.801710
  H       2.223333      1.772895      5.691018
  H       1.345906      3.187756      5.041446
  H       1.116577      1.948176      7.840622
  H       1.655474      3.614308      7.485910
  H      -2.123280      1.116309      9.289674
  H      -0.706075      0.674373      8.322561
  H      -1.927562      3.464042      8.688106
  H      -0.363291      2.908846      9.329005
  C      -4.084612      3.785258      6.774368
  C      -5.038520      3.165593      5.805633
  C      -6.278562      3.618600      5.560583
  C      -7.178591      2.995205      4.585251
  N      -6.671120      2.029355      3.817727
  C      -7.472640      1.489283      2.874678
  N      -8.729326      1.799521      2.607838
  C      -9.285890      2.764107      3.395831
  C     -10.640681      3.121435      3.183702
  C     -11.236425      4.080720      3.973763
  C     -10.504729      4.720817      5.002375
  C      -9.182630      4.397683      5.227481
  C      -8.539197      3.415884      4.432423
  C       0.369638      0.243454      4.662862
  C      -0.359634     -0.867758      5.358605
  C      -1.651347     -1.174390      5.143538
  C      -2.530651     -0.498264      4.193718
  N      -2.572105      0.856519      4.143132
  C      -3.344182      1.431608      3.150272
  N      -4.086687      0.811067      2.278366
  C      -4.142368     -0.553508      2.359023
  C      -4.975353     -1.262038      1.465688
  C      -5.039122     -2.639829      1.531922
  C      -4.261101     -3.350636      2.474544
  C      -3.425962     -2.681125      3.346244
  C      -3.361280     -1.265401      3.319394
  C      -3.481544      0.262717      7.301346
  C      -4.562932      0.743583      8.224600
  C      -5.899960      0.651233      8.067373
  C      -6.633516      0.033116      6.963992
  N      -5.999966     -0.837776      6.171513
  C      -6.712526     -1.410167      5.171957
  N      -7.990249     -1.245441      4.890719
  C      -8.667730     -0.356480      5.677906
  C     -10.037126     -0.116134      5.410280
  C     -10.739750      0.799059      6.164615
  C     -10.100916      1.508131      7.207352
  C      -8.768488      1.289148      7.492630
  C      -8.019953      0.345464      6.745314
  H      -4.449689      4.791891      7.044319
  H      -4.070568      3.190065      7.712029
  H      -4.712876      2.262590      5.280767
  H      -6.634620      4.503986      6.091213
  H      -7.019159      0.703400      2.264860
  H     -11.184062      2.610799      2.387744
  H     -12.280681      4.351627      3.809572
  H     -10.992610      5.475759      5.620682
  H      -8.641047      4.896230      6.031251
  H       1.449638      0.030360      4.653297
  H       0.044565      0.335053      3.610283
  H       0.191445     -1.431826      6.115158
  H      -2.088677     -2.021863      5.674901
  H      -3.313389      2.520414      3.107294
  H      -5.557351     -0.693243      0.739827
  H      -5.691462     -3.187926      0.850926
  H      -4.319678     -4.439102      2.508731
  H      -2.820145     -3.240599      4.057975
  H      -3.103793     -0.706434      7.694245
  H      -3.915358      0.033141      6.322618
  H      -4.216464      1.247861      9.132987
  H      -6.514357      1.102313      8.847853
  H      -6.153757     -2.102920      4.534550
  H     -10.498706     -0.660434      4.585869
  H     -11.792330      0.989584      5.950476
  H     -10.666674      2.239663      7.785779
  H      -8.292683      1.860134      8.289189
  N      -1.229092      3.467715      4.133308
  N      -1.856788      4.468288      3.634050
  H      -2.698305      4.825571      4.120700
  H      -1.523784      4.936267      2.789467
93
Coordinates from ORCA-job orca E -6255.282558836826
  N      -2.738533      3.918390      6.201346
  Mo     -1.658564      2.270931      5.578209
  N      -2.374657      1.202075      7.152460
  C      -1.581681      1.380724      8.366301
  C      -1.084519      2.814600      8.487777
  N      -0.433123      3.240111      7.211666
  C      -0.544626      4.702616      6.962471
  C      -2.018263      5.054420      6.789164
  C       0.991856      2.801810      7.157739
  C       1.275325      2.322462      5.742132
  N       0.153060      1.488250      5.396050
  H      -2.109940      5.971456      6.179941
  H      -2.459232      5.299052      7.770923
  H       0.021676      4.905689      6.044647
  H      -0.086616      5.276222      7.786955
  H       2.227577      1.769568      5.703885
  H       1.353296      3.181880      5.043710
  H       1.109181      1.955680      7.846940
  H       1.651166      3.619653      7.486847
  H      -2.140618      1.134163      9.285780
  H      -0.716321      0.684527      8.332349
  H      -1.936757      3.477336      8.673124
  H      -0.376051      2.924308      9.324648
  C      -4.086180      3.777756      6.777297
  C      -5.043290      3.151617      5.816337
  C      -6.283022      3.606123      5.571626
  C      -7.189506      2.981934      4.602762
  N      -6.691686      2.006641      3.840377
  C      -7.501416      1.465042      2.905194
  N      -8.756708      1.783022      2.640728
  C      -9.303640      2.757423      3.423668
  C     -10.657234      3.122099      3.215735
  C     -11.243460      4.089147      4.003248
  C     -10.503330      4.729809      5.025637
  C      -9.182376      4.399403      5.246415
  C      -8.548527      3.409792      4.453419
  C       0.375876      0.234061      4.676656
  C      -0.364600     -0.868862      5.373629
  C      -1.656250     -1.171662      5.152760
  C      -2.530219     -0.496709      4.197238
  N      -2.560591      0.857883      4.133761
  C      -3.332157      1.430260      3.139400
  N      -4.084575      0.808288      2.277019
  C      -4.149973     -0.555179      2.369463
  C      -4.992752     -1.265039      1.486861
  C      -5.063858     -2.641994      1.563096
  C      -4.283488     -3.350738      2.505244
  C      -3.439775     -2.679694      3.367542
  C      -3.367994     -1.264514      3.330723
  C      -3.476550      0.259584      7.290126
  C      -4.555939      0.727875      8.220973
  C      -5.892166      0.636502      8.059493
  C      -6.617163      0.034838      6.941876
  N      -5.973331     -0.818588      6.138668
  C      -6.675387     -1.375364      5.122995
  N      -7.951210     -1.210357      4.834257
  C      -8.638583     -0.338710      5.632046
  C     -10.005864     -0.096262      5.355232
  C     -10.717924      0.804044      6.118748
  C     -10.091284      1.494679      7.181033
  C      -8.761386      1.273003      7.475685
  C      -8.003032      0.345375      6.718163
  H      -4.452410      4.784240      7.045915
  H      -4.065022      3.185589      7.716325
  H      -4.718859      2.246243      5.294148
  H      -6.635264      4.495117      6.098818
  H      -7.056127      0.670440      2.300478
  H     -11.207386      2.610372      2.425139
  H     -12.286710      4.365672      3.842109
  H     -10.983829      5.490600      5.642524
  H      -8.633953      4.897434      6.045909
  H       1.454835      0.014979      4.676742
  H       0.058760      0.319666      3.621060
  H       0.178553     -1.430924      6.137395
  H      -2.098760     -2.013809      5.688309
  H      -3.290797      2.518071      3.084144
  H      -5.575964     -0.698227      0.760427
  H      -5.723505     -3.191144      0.890053
  H      -4.347743     -4.438605      2.546934
  H      -2.832817     -3.237757      4.079496
  H      -3.093152     -0.712314      7.670923
  H      -3.913521      0.038750      6.310522
  H      -4.210142      1.219129      9.136892
  H      -6.510212      1.076358      8.843514
  H      -6.109770     -2.056485      4.479306
  H     -10.457807     -0.625769      4.516023
  H     -11.768347      0.997408      5.896661
  H     -10.664008      2.215275      7.766281
  H      -8.294603      1.831333      8.286372
  N      -1.223657      3.472622      4.136571
  N      -1.844710      4.475824      3.633602
  H      -2.681888      4.841211      4.120818
  H      -1.498254      4.950083      2.798318
93
Coordinates from ORCA-job orca E -6255.282512677758
  N      -2.738771      3.937250      6.187270
  Mo     -1.671536      2.269572      5.585584
  N      -2.385032      1.226263      7.174724
  C      -1.591051      1.423319      8.387576
  C      -1.084342      2.859551      8.482638
  N      -0.432422      3.258096      7.197372
  C      -0.531796      4.717010      6.920996
  C      -2.002944      5.078794      6.744919
  C       0.988055      2.807769      7.145724
  C       1.261912      2.304263      5.736029
  N       0.135371      1.469933      5.410830
  H      -2.088626      5.982994      6.116055
  H      -2.437171      5.349209      7.722728
  H       0.034145      4.898040      5.998342
  H      -0.067394      5.303463      7.732946
  H       2.211911      1.747369      5.700112
  H       1.338613      3.152580      5.024073
  H       1.102008      1.971302      7.847475
  H       1.655162      3.625575      7.459139
  H      -2.151926      1.195906      9.310335
  H      -0.729567      0.721473      8.367082
  H      -1.934069      3.528110      8.656253
  H      -0.373994      2.983354      9.316054
  C      -4.075314      3.817016      6.789605
  C      -5.050373      3.176487      5.857050
  C      -6.287636      3.638847      5.613481
  C      -7.211253      3.004239      4.668505
  N      -6.738047      1.992980      3.938748
  C      -7.563052      1.438145      3.024961
  N      -8.809235      1.780800      2.747196
  C      -9.331141      2.794878      3.496734
  C     -10.674837      3.187646      3.276039
  C     -11.236244      4.193007      4.033224
  C     -10.480596      4.845065      5.036952
  C      -9.168769      4.487530      5.269400
  C      -8.560227      3.458614      4.507205
  C       0.351225      0.206359      4.708502
  C      -0.392827     -0.891570      5.409000
  C      -1.679415     -1.197996      5.171487
  C      -2.543174     -0.515490      4.213281
  N      -2.581311      0.840426      4.171420
  C      -3.345728      1.423454      3.177998
  N      -4.085141      0.810667      2.297230
  C      -4.139411     -0.554767      2.364023
  C      -4.965308     -1.255673      1.458502
  C      -5.022428     -2.634531      1.506155
  C      -4.243308     -3.353871      2.441284
  C      -3.416584     -2.691613      3.326684
  C      -3.361624     -1.274723      3.321074
  C      -3.475251      0.267971      7.312619
  C      -4.574151      0.724089      8.226840
  C      -5.907359      0.611810      8.046711
  C      -6.611508     -0.009768      6.924935
  N      -5.954265     -0.873812      6.143359
  C      -6.642210     -1.453090      5.129704
  N      -7.915780     -1.300692      4.824084
  C      -8.616275     -0.420143      5.599963
  C      -9.982038     -0.190345      5.304820
  C     -10.707848      0.717418      6.046569
  C     -10.097083      1.428028      7.104892
  C      -8.768969      1.219615      7.416754
  C      -7.996792      0.285651      6.681544
  H      -4.431765      4.830413      7.044307
  H      -4.041080      3.244024      7.739495
  H      -4.742366      2.256501      5.348623
  H      -6.623859      4.546091      6.119882
  H      -7.133272      0.619482      2.441831
  H     -11.237902      2.666114      2.501032
  H     -12.272045      4.491108      3.862385
  H     -10.942000      5.636090      5.630027
  H      -8.607341      4.993813      6.054612
  H       1.429162     -0.018346      4.710799
  H       0.036167      0.281409      3.650908
  H       0.144948     -1.452672      6.177412
  H      -2.125581     -2.044504      5.697148
  H      -3.318452      2.512495      3.143990
  H      -5.545982     -0.680401      0.736637
  H      -5.668614     -3.177014      0.814830
  H      -4.294361     -4.443135      2.458787
  H      -2.809907     -3.259649      4.031054
  H      -3.079838     -0.696422      7.700212
  H      -3.900966      0.035510      6.331627
  H      -4.249597      1.228161      9.143102
  H      -6.542059      1.053134      8.816718
  H      -6.067833     -2.146294      4.506802
  H     -10.421810     -0.735894      4.469346
  H     -11.756731      0.901309      5.809720
  H     -10.680184      2.154616      7.672217
  H      -8.314027      1.793359      8.223595
  N      -1.239194      3.435494      4.113805
  N      -1.831420      4.451320      3.601879
  H      -2.677036      4.825469      4.067523
  H      -1.464284      4.914400      2.768829
93
Coordinates from ORCA-job orca E -6255.282822112359
  N      -2.730437      3.926997      6.182668
  Mo     -1.653209      2.269201      5.580128
  N      -2.382728      1.228060      7.164361
  C      -1.601119      1.421846      8.384261
  C      -1.095086      2.855791      8.485834
  N      -0.431864      3.255577      7.207343
  C      -0.532278      4.714894      6.933681
  C      -2.003549      5.072804      6.742875
  C       0.989902      2.806427      7.171988
  C       1.280389      2.301210      5.767297
  N       0.154964      1.469050      5.428626
  H      -2.083767      5.974066      6.109023
  H      -2.448237      5.347384      7.714677
  H       0.042030      4.900951      6.017282
  H      -0.077226      5.299604      7.752037
  H       2.229519      1.741932      5.745291
  H       1.369821      3.147889      5.054944
  H       1.096186      1.970873      7.875927
  H       1.652814      3.624884      7.492143
  H      -2.170703      1.196314      9.302160
  H      -0.740851      0.718457      8.373353
  H      -1.944814      3.525954      8.653562
  H      -0.392542      2.977126      9.326067
  C      -4.070004      3.795050      6.777522
  C      -5.039387      3.154687      5.839883
  C      -6.275898      3.616191      5.593045
  C      -7.189219      2.981213      4.637726
  N      -6.696731      1.995359      3.886157
  C      -7.512027      1.441823      2.962928
  N      -8.767771      1.759471      2.699058
  C      -9.309641      2.744510      3.472906
  C     -10.663978      3.106961      3.268293
  C     -11.245556      4.082509      4.049323
  C     -10.499944      4.733414      5.060807
  C      -9.177552      4.405832      5.277451
  C      -8.548327      3.408537      4.490702
  C       0.372771      0.213658      4.711216
  C      -0.383480     -0.886475      5.396880
  C      -1.671067     -1.186123      5.149963
  C      -2.532111     -0.504338      4.188300
  N      -2.563781      0.851147      4.137500
  C      -3.337874      1.431999      3.150117
  N      -4.092908      0.817559      2.284089
  C      -4.151682     -0.546946      2.359834
  C      -4.994088     -1.249468      1.470216
  C      -5.057033     -2.627591      1.527172
  C      -4.268687     -3.344836      2.456231
  C      -3.427052     -2.681278      3.326336
  C      -3.364138     -1.265372      3.310341
  C      -3.476220      0.272349      7.294361
  C      -4.571718      0.723790      8.216610
  C      -5.906644      0.619989      8.044230
  C      -6.625212      0.019097      6.920505
  N      -5.981898     -0.838478      6.121058
  C      -6.682576     -1.395586      5.104139
  N      -7.957237     -1.226969      4.810747
  C      -8.644131     -0.352108      5.605557
  C     -10.010256     -0.105862      5.326280
  C     -10.720859      0.798368      6.086912
  C     -10.094199      1.488816      7.149138
  C      -8.765830      1.262514      7.447219
  C      -8.009381      0.331265      6.692593
  H      -4.433221      4.805761      7.034026
  H      -4.035839      3.220121      7.726581
  H      -4.726639      2.238459      5.328811
  H      -6.618519      4.518258      6.104228
  H      -7.068997      0.641731      2.363889
  H     -11.219126      2.586789      2.486759
  H     -12.289799      4.357274      3.891455
  H     -10.977574      5.500149      5.672637
  H      -8.624244      4.910417      6.069370
  H       1.449855     -0.015128      4.720270
  H       0.067527      0.300335      3.651900
  H       0.144308     -1.451766      6.168956
  H      -2.124658     -2.029745      5.674153
  H      -3.303070      2.520897      3.109204
  H      -5.582183     -0.675202      0.753669
  H      -5.715729     -3.171030      0.848555
  H      -4.324668     -4.433689      2.481705
  H      -2.814132     -3.247218      4.026919
  H      -3.082755     -0.696161      7.673260
  H      -3.903374      0.048106      6.311897
  H      -4.241260      1.217845      9.136009
  H      -6.532961      1.053630      8.825396
  H      -6.117077     -2.079911      4.463370
  H     -10.462256     -0.635234      4.486994
  H     -11.769823      0.995766      5.861745
  H     -10.665256      2.213448      7.730998
  H      -8.298416      1.819712      8.258506
  N      -1.205410      3.450441      4.127040
  N      -1.806825      4.456155      3.605513
  H      -2.664909      4.818357      4.057167
  H      -1.430832      4.929297      2.782062
93
Coordinates from ORCA-job orca E -6255.282683088900
  N      -2.727979      3.925990      6.161564
  Mo     -1.643795      2.265069      5.567307
  N      -2.387941      1.236896      7.155921
  C      -1.615239      1.436872      8.378214
  C      -1.104796      2.868437      8.474761
  N      -0.432018      3.256994      7.199436
  C      -0.526589      4.712867      6.916335
  C      -1.995619      5.073192      6.716334
  C       0.987717      2.803094      7.174774
  C       1.285496      2.292251      5.773169
  N       0.162407      1.461251      5.430480
  H      -2.071926      5.969662      6.075747
  H      -2.441673      5.355562      7.685356
  H       0.055697      4.891070      6.003300
  H      -0.076355      5.300475      7.735335
  H       2.233226      1.730497      5.757060
  H       1.377953      3.138360      5.059961
  H       1.086562      1.970362      7.883217
  H       1.652390      3.620231      7.494965
  H      -2.194135      1.218404      9.291844
  H      -0.757170      0.730191      8.377052
  H      -1.952210      3.544013      8.632351
  H      -0.405838      2.990743      9.317771
  C      -4.065620      3.801684      6.765800
  C      -5.038462      3.163856      5.827785
  C      -6.270984      3.635470      5.577841
  C      -7.191782      3.012818      4.622262
  N      -6.702808      2.049021      3.839264
  C      -7.527125      1.515459      2.910995
  N      -8.786721      1.832157      2.670948
  C      -9.324256      2.792682      3.476025
  C     -10.682523      3.155570      3.295394
  C     -11.259693      4.107997      4.106665
  C     -10.505811      4.737059      5.126746
  C      -9.179721      4.410163      5.319088
  C      -8.554938      3.435674      4.500225
  C       0.377660      0.198240      4.728528
  C      -0.393200     -0.888911      5.417159
  C      -1.681031     -1.178166      5.168766
  C      -2.528378     -0.498397      4.192436
  N      -2.544312      0.856048      4.122393
  C      -3.307515      1.432215      3.124307
  N      -4.067662      0.815092      2.264495
  C      -4.141143     -0.548589      2.356481
  C      -4.986828     -1.254022      1.474185
  C      -5.063670     -2.630933      1.549203
  C      -4.285860     -3.343683      2.490521
  C      -3.441035     -2.676482      3.355073
  C      -3.364346     -1.260794      3.319652
  C      -3.481011      0.281754      7.287092
  C      -4.580046      0.736862      8.202646
  C      -5.914283      0.619541      8.031694
  C      -6.626425     -0.007294      6.918652
  N      -5.974410     -0.871876      6.133232
  C      -6.669685     -1.450055      5.124054
  N      -7.945256     -1.295272      4.826167
  C      -8.639608     -0.411650      5.604580
  C     -10.007358     -0.180270      5.319363
  C     -10.725178      0.732808      6.062282
  C     -10.104353      1.447824      7.111913
  C      -8.775166      1.235278      7.416269
  C      -8.011586      0.294286      6.680781
  H      -4.424862      4.813528      7.023116
  H      -4.031718      3.224705      7.713689
  H      -4.728247      2.246339      5.320400
  H      -6.608751      4.537099      6.093198
  H      -7.088717      0.729872      2.289922
  H     -11.243992      2.652917      2.506813
  H     -12.306918      4.381466      3.966922
  H     -10.979572      5.485814      5.763299
  H      -8.618529      4.897504      6.116479
  H       1.452337     -0.040279      4.749554
  H       0.080657      0.278328      3.665784
  H       0.125741     -1.453927      6.195721
  H      -2.143704     -2.011679      5.700957
  H      -3.260307      2.519190      3.066495
  H      -5.567062     -0.684159      0.747644
  H      -5.725326     -3.177102      0.875621
  H      -4.352869     -4.431511      2.529772
  H      -2.836583     -3.239747      4.065221
  H      -3.088088     -0.683625      7.675192
  H      -3.902937      0.050191      6.304422
  H      -4.254002      1.244495      9.116130
  H      -6.544206      1.056723      8.807779
  H      -6.096800     -2.138177      4.493395
  H     -10.454812     -0.727790      4.489298
  H     -11.775360      0.918138      5.832386
  H     -10.681120      2.179016      7.679888
  H      -8.312865      1.809993      8.218245
  N      -1.183157      3.452882      4.128970
  N      -1.769830      4.467575      3.607464
  H      -2.595404      4.867150      4.086815
  H      -1.383013      4.939252      2.788118
93
Coordinates from ORCA-job orca E -6255.282960535456
  N      -2.724330      3.924607      6.157300
  Mo     -1.646850      2.259367      5.574594
  N      -2.392486      1.242106      7.166743
  C      -1.623968      1.448661      8.391799
  C      -1.112176      2.880471      8.478647
  N      -0.434877      3.258803      7.202045
  C      -0.525105      4.713869      6.909410
  C      -1.993410      5.076378      6.702128
  C       0.984634      2.801719      7.187159
  C       1.285865      2.276620      5.792331
  N       0.158432      1.447146      5.454836
  H      -2.063558      5.966174      6.051420
  H      -2.442759      5.371335      7.665624
  H       0.058479      4.885693      5.996121
  H      -0.074369      5.305749      7.724983
  H       2.231579      1.711083      5.786766
  H       1.387691      3.113746      5.069902
  H       1.079178      1.974989      7.902977
  H       1.649519      3.620322      7.502811
  H      -2.205986      1.240917      9.306213
  H      -0.768127      0.739929      8.401326
  H      -1.959937      3.557330      8.628873
  H      -0.417180      3.009782      9.323866
  C      -4.062500      3.800465      6.760457
  C      -5.038094      3.155754      5.831853
  C      -6.270806      3.625748      5.579985
  C      -7.193384      2.992713      4.631771
  N      -6.707869      2.016593      3.862776
  C      -7.534058      1.472728      2.942559
  N      -8.793418      1.789973      2.698726
  C      -9.327771      2.764017      3.490792
  C     -10.684630      3.127632      3.305448
  C     -11.258105      4.093944      4.103631
  C     -10.501587      4.734465      5.113759
  C      -9.176375      4.406238      5.310893
  C      -8.555254      3.418484      4.505806
  C       0.371550      0.190486      4.739884
  C      -0.402714     -0.902839      5.417401
  C      -1.688354     -1.195482      5.154301
  C      -2.535805     -0.508715      4.184542
  N      -2.563604      0.846549      4.138712
  C      -3.324775      1.433004      3.145481
  N      -4.070388      0.823847      2.267467
  C      -4.131827     -0.541064      2.335517
  C      -4.963476     -1.238512      1.432255
  C      -5.027520     -2.616946      1.481423
  C      -4.250748     -3.339319      2.416299
  C      -3.419998     -2.680406      3.300397
  C      -3.356942     -1.264502      3.292323
  C      -3.488074      0.290633      7.302544
  C      -4.582465      0.753057      8.220106
  C      -5.916105      0.642498      8.050123
  C      -6.628755      0.023363      6.934084
  N      -5.972066     -0.829991      6.141459
  C      -6.663936     -1.403119      5.127766
  N      -7.940620     -1.253980      4.832272
  C      -8.640160     -0.380818      5.618099
  C     -10.009359     -0.155771      5.336288
  C     -10.732012      0.746885      6.087238
  C     -10.114660      1.457710      7.141493
  C      -8.783827      1.251245      7.442948
  C      -8.015413      0.320634      6.699374
  H      -4.422481      4.814205      7.009740
  H      -4.025607      3.233353      7.714304
  H      -4.732936      2.232367      5.330258
  H      -6.605496      4.534076      6.085254
  H      -7.099791      0.676929      2.331584
  H     -11.248279      2.615725      2.524564
  H     -12.304343      4.369279      3.960670
  H     -10.972968      5.493713      5.739577
  H      -8.613558      4.902885      6.101199
  H       1.446056     -0.049770      4.760994
  H       0.079222      0.278317      3.676779
  H       0.111466     -1.471460      6.196202
  H      -2.152194     -2.037891      5.671599
  H      -3.283690      2.521525      3.106617
  H      -5.542118     -0.660161      0.711269
  H      -5.677955     -3.156731      0.792006
  H      -4.306719     -4.428297      2.434999
  H      -2.815724     -3.250327      4.005328
  H      -3.096459     -0.674528      7.691747
  H      -3.914369      0.057298      6.321231
  H      -4.253095      1.257231      9.134567
  H      -6.544626      1.076829      8.828944
  H      -6.087921     -2.083926      4.492621
  H     -10.454201     -0.699849      4.502606
  H     -11.783684      0.927202      5.860375
  H     -10.695382      2.181128      7.715244
  H      -8.324069      1.822887      8.248348
  N      -1.179559      3.429179      4.121492
  N      -1.765641      4.435876      3.584222
  H      -2.617763      4.818949      4.028661
  H      -1.374451      4.899826      2.762790
93
Coordinates from ORCA-job orca E -6255.282635498505
  N      -2.706599      3.950723      6.160885
  Mo     -1.640010      2.281278      5.574855
  N      -2.384453      1.257343      7.160997
  C      -1.616441      1.459252      8.389058
  C      -1.100910      2.891820      8.480189
  N      -0.421701      3.272494      7.204057
  C      -0.504557      4.729744      6.914520
  C      -1.970812      5.099789      6.703989
  C       0.996593      2.810751      7.187237
  C       1.294141      2.285274      5.791733
  N       0.162744      1.460198      5.459120
  H      -2.034634      5.988679      6.051483
  H      -2.420344      5.399234      7.665748
  H       0.081230      4.901323      6.002628
  H      -0.052479      5.318735      7.731523
  H       2.237498      1.715647      5.785087
  H       1.399236      3.120949      5.068264
  H       1.089890      1.982693      7.901770
  H       1.663742      3.627393      7.503292
  H      -2.198499      1.250001      9.302933
  H      -0.761447      0.749511      8.397875
  H      -1.948133      3.568438      8.632034
  H      -0.406370      3.019461      9.326197
  C      -4.039285      3.827786      6.773504
  C      -5.024022      3.182789      5.856465
  C      -6.254926      3.658122      5.607792
  C      -7.180483      3.019355      4.666675
  N      -6.699903      2.024657      3.919756
  C      -7.525549      1.468941      3.006846
  N      -8.779825      1.796269      2.745830
  C      -9.309431      2.791471      3.515742
  C     -10.661289      3.164865      3.314951
  C     -11.230513      4.149999      4.093596
  C     -10.474985      4.798965      5.098742
  C      -9.154616      4.460581      5.311705
  C      -8.537780      3.454122      4.526685
  C       0.367133      0.209556      4.732022
  C      -0.400714     -0.887218      5.411314
  C      -1.688766     -1.178314      5.158233
  C      -2.548368     -0.492703      4.197981
  N      -2.568974      0.862947      4.141244
  C      -3.368317      1.445740      3.174923
  N      -4.154379      0.834377      2.334379
  C      -4.217612     -0.529233      2.413974
  C      -5.092865     -1.228219      1.553155
  C      -5.163089     -2.605660      1.615643
  C      -4.350088     -3.325932      2.521038
  C      -3.478041     -2.666213      3.363695
  C      -3.406302     -1.250733      3.342443
  C      -3.467301      0.287095      7.278695
  C      -4.584741      0.720703      8.182972
  C      -5.914360      0.587732      7.993184
  C      -6.607164     -0.032573      6.863581
  N      -5.935978     -0.876009      6.072033
  C      -6.614695     -1.453464      5.051015
  N      -7.891200     -1.318517      4.747729
  C      -8.606132     -0.458866      5.534169
  C      -9.976107     -0.249132      5.245079
  C     -10.714825      0.639404      5.997455
  C     -10.113409      1.350655      7.060599
  C      -8.781611      1.160037      7.368405
  C      -7.996568      0.245186      6.622758
  H      -4.396151      4.842099      7.024145
  H      -3.993665      3.263598      7.728091
  H      -4.729567      2.254519      5.355135
  H      -6.582384      4.574326      6.103612
  H      -7.091121      0.663194      2.408937
  H     -11.224932      2.645713      2.538851
  H     -12.272910      4.433533      3.938741
  H     -10.943519      5.572818      5.708751
  H      -8.592664      4.963490      6.098598
  H       1.441671     -0.031906      4.741704
  H       0.065825      0.302996      3.671625
  H       0.118205     -1.454646      6.187884
  H      -2.150786     -2.016478      5.684420
  H      -3.330236      2.534347      3.131729
  H      -5.699649     -0.650881      0.854809
  H      -5.846752     -3.146266      0.959770
  H      -4.411317     -4.414446      2.550450
  H      -2.847491     -3.235569      4.045747
  H      -3.063732     -0.674980      7.663616
  H      -3.877171      0.054486      6.290887
  H      -4.279361      1.225176      9.105391
  H      -6.559679      1.008805      8.765765
  H      -6.028098     -2.127271      4.418109
  H     -10.409023     -0.793970      4.405535
  H     -11.767433      0.807521      5.765479
  H     -10.706874      2.062932      7.635247
  H      -8.333613      1.732778      8.179767
  N      -1.169657      3.441208      4.112754
  N      -1.738941      4.456638      3.575009
  H      -2.617621      4.820369      3.983272
  H      -1.335941      4.916403      2.756614
93
Coordinates from ORCA-job orca E -6255.283078643859
  N      -2.713699      3.935028      6.142671
  Mo     -1.642686      2.260000      5.577604
  N      -2.396359      1.255454      7.173027
  C      -1.633602      1.468844      8.401382
  C      -1.117584      2.901372      8.480286
  N      -0.432585      3.267665      7.204078
  C      -0.512804      4.720889      6.897866
  C      -1.977403      5.089931      6.674622
  C       0.984945      2.804583      7.200631
  C       1.289493      2.265040      5.812192
  N       0.160007      1.437460      5.480962
  H      -2.037087      5.969996      6.010072
  H      -2.430810      5.402412      7.630422
  H       0.079484      4.881400      5.988137
  H      -0.065634      5.318202      7.711533
  H       2.232408      1.694726      5.815224
  H       1.397871      3.094554      5.081874
  H       1.073210      1.984052      7.924473
  H       1.651446      3.623702      7.511610
  H      -2.221083      1.269912      9.313976
  H      -0.779678      0.757921      8.420953
  H      -1.964325      3.580989      8.621295
  H      -0.426103      3.036362      9.327608
  C      -4.047021      3.820347      6.757314
  C      -5.031068      3.166546      5.844921
  C      -6.259555      3.643201      5.586733
  C      -7.185750      2.997393      4.651621
  N      -6.702778      2.005169      3.902337
  C      -7.530667      1.443294      2.994956
  N      -8.788583      1.761022      2.742727
  C      -9.320697      2.751845      3.515950
  C     -10.677349      3.113954      3.325588
  C     -11.249256      4.093736      4.108518
  C     -10.491892      4.749234      5.108351
  C      -9.167107      4.422271      5.310635
  C      -8.547444      3.421573      4.520388
  C       0.366785      0.185378      4.758021
  C      -0.416857     -0.907621      5.424843
  C      -1.700363     -1.195583      5.149125
  C      -2.541132     -0.503343      4.176679
  N      -2.573010      0.852389      4.139305
  C      -3.345333      1.442493      3.156204
  N      -4.095129      0.836830      2.279300
  C      -4.145234     -0.529005      2.333592
  C      -4.977676     -1.223635      1.428767
  C      -5.031255     -2.602893      1.464558
  C      -4.243257     -3.328580      2.387455
  C      -3.412968     -2.672347      3.273997
  C      -3.360099     -1.255856      3.279543
  C      -3.486950      0.295562      7.302380
  C      -4.593357      0.745568      8.212204
  C      -5.926194      0.625940      8.035174
  C      -6.636435      0.011386      6.913768
  N      -5.981810     -0.839544      6.116278
  C      -6.676628     -1.409829      5.102359
  N      -7.954671     -1.262389      4.812185
  C      -8.653330     -0.396394      5.606185
  C     -10.024708     -0.174972      5.332457
  C     -10.747213      0.719974      6.092780
  C     -10.127760      1.426298      7.148888
  C      -8.794412      1.224039      7.441856
  C      -8.025707      0.302219      6.687768
  H      -4.403380      4.837532      6.996927
  H      -4.003305      3.265294      7.717224
  H      -4.736528      2.232576      5.356052
  H      -6.586585      4.564426      6.073572
  H      -7.094471      0.639841      2.395166
  H     -11.242379      2.589926      2.553758
  H     -12.295251      4.368005      3.961524
  H     -10.962465      5.518585      5.722390
  H      -8.603265      4.929348      6.093556
  H       1.439591     -0.062794      4.781581
  H       0.079425      0.280794      3.693881
  H       0.088737     -1.480817      6.205988
  H      -2.170769     -2.038225      5.660329
  H      -3.318494      2.531746      3.131315
  H      -5.565252     -0.642149      0.717576
  H      -5.682209     -3.140693      0.774049
  H      -4.290744     -4.418120      2.395579
  H      -2.800851     -3.245220      3.969692
  H      -3.089589     -0.666916      7.693141
  H      -3.904201      0.058754      6.318646
  H      -4.275345      1.251203      9.129649
  H      -6.559452      1.055891      8.812743
  H      -6.102286     -2.087975      4.463046
  H     -10.471828     -0.716145      4.498040
  H     -11.800878      0.896998      5.872577
  H     -10.708524      2.143821      7.729933
  H      -8.332474      1.792814      8.248203
  N      -1.162275      3.410010      4.113651
  N      -1.723614      4.424158      3.564583
  H      -2.583276      4.816609      3.985912
  H      -1.315598      4.874390      2.743434
93
Coordinates from ORCA-job orca E -6255.283054933757
  N      -2.705030      3.932765      6.125214
  Mo     -1.633428      2.256350      5.570300
  N      -2.402648      1.264331      7.167037
  C      -1.650265      1.483613      8.399869
  C      -1.130628      2.912570      8.473775
  N      -0.433168      3.267927      7.201764
  C      -0.506903      4.718998      6.887901
  C      -1.969108      5.090570      6.652301
  C       0.983536      2.800625      7.214169
  C       1.298950      2.249409      5.833210
  N       0.166630      1.426012      5.497215
  H      -2.021050      5.964318      5.978962
  H      -2.427600      5.413769      7.602002
  H       0.092639      4.873246      5.981893
  H      -0.063867      5.318169      7.702336
  H       2.238075      1.673026      5.851090
  H       1.421243      3.072336      5.097197
  H       1.062175      1.985303      7.944695
  H       1.649996      3.619540      7.525400
  H      -2.246202      1.293953      9.309272
  H      -0.799150      0.770071      8.431660
  H      -1.975564      3.597298      8.603274
  H      -0.446577      3.049143      9.326729
  C      -4.042740      3.821506      6.735011
  C      -5.027175      3.171495      5.820319
  C      -6.253339      3.654448      5.560243
  C      -7.188582      3.018251      4.625976
  N      -6.713019      2.046885      3.844590
  C      -7.553497      1.504780      2.935922
  N      -8.818537      1.817297      2.716883
  C      -9.342946      2.784232      3.524007
  C     -10.705061      3.141195      3.366833
  C     -11.268767      4.098725      4.182478
  C     -10.496994      4.736537      5.182686
  C      -9.166164      4.415379      5.351766
  C      -8.554785      3.437351      4.527583
  C       0.370455      0.174286      4.770987
  C      -0.421276     -0.915234      5.436784
  C      -1.706060     -1.200677      5.160565
  C      -2.543778     -0.508772      4.186456
  N      -2.554958      0.845688      4.136978
  C      -3.309662      1.439006      3.143389
  N      -4.059641      0.836781      2.264488
  C      -4.133082     -0.527589      2.332160
  C      -4.968234     -1.217977      1.426596
  C      -5.043688     -2.595842      1.475473
  C      -4.275033     -3.324806      2.412020
  C      -3.441735     -2.672800      3.298815
  C      -3.367433     -1.257740      3.291157
  C      -3.495911      0.310163      7.299738
  C      -4.598598      0.772858      8.206892
  C      -5.930083      0.647696      8.033037
  C      -6.631186      0.012630      6.919288
  N      -5.956689     -0.827877      6.128164
  C      -6.635045     -1.412715      5.112410
  N      -7.913483     -1.287313      4.813956
  C      -8.631547     -0.427810      5.598295
  C     -10.003875     -0.228407      5.313097
  C     -10.744426      0.662250      6.060812
  C     -10.142605      1.386274      7.115100
  C      -8.809121      1.204150      7.420429
  C      -8.022297      0.285978      6.680471
  H      -4.396602      4.840261      6.972311
  H      -4.004554      3.266774      7.695782
  H      -4.736423      2.234454      5.335640
  H      -6.575350      4.574577      6.052235
  H      -7.130342      0.708594      2.317723
  H     -11.280857      2.630899      2.593839
  H     -12.319142      4.368700      4.061552
  H     -10.961061      5.487954      5.823218
  H      -8.591179      4.909058      6.135151
  H       1.441905     -0.079272      4.800176
  H       0.089597      0.271717      3.705429
  H       0.079715     -1.486813      6.221953
  H      -2.180924     -2.038312      5.675914
  H      -3.255317      2.527063      3.103476
  H      -5.540099     -0.634514      0.704338
  H      -5.696696     -3.130146      0.784245
  H      -4.339465     -4.413314      2.429984
  H      -2.844034     -3.246780      4.006033
  H      -3.102590     -0.650500      7.698765
  H      -3.913031      0.067092      6.316519
  H      -4.279015      1.286726      9.119549
  H      -6.565914      1.080443      8.806705
  H      -6.043258     -2.078650      4.476008
  H     -10.436768     -0.781488      4.479098
  H     -11.798754      0.822847      5.831380
  H     -10.737647      2.100405      7.685777
  H      -8.361543      1.785749      8.225463
  N      -1.137712      3.406211      4.114160
  N      -1.697944      4.413462      3.551698
  H      -2.563781      4.805295      3.959203
  H      -1.286653      4.857712      2.729478
93
Coordinates from ORCA-job orca E -6255.283229131081
  N      -2.699642      3.935587      6.116431
  Mo     -1.630374      2.253814      5.574174
  N      -2.404126      1.270920      7.173577
  C      -1.655025      1.494986      8.407781
  C      -1.134073      2.925086      8.476462
  N      -0.432531      3.272990      7.204714
  C      -0.501302      4.722251      6.881266
  C      -1.961170      5.096169      6.634503
  C       0.983113      2.803695      7.224629
  C       1.301131      2.244003      5.847899
  N       0.169206      1.420137      5.515554
  H      -2.006843      5.962755      5.951697
  H      -2.422915      5.430953      7.578485
  H       0.104055      4.869282      5.977920
  H      -0.061578      5.326020      7.694171
  H       2.239287      1.666151      5.870902
  H       1.426182      3.062407      5.107246
  H       1.058855      1.992681      7.960341
  H       1.649763      3.623744      7.532528
  H      -2.253692      1.309834      9.316098
  H      -0.804387      0.780960      8.445141
  H      -1.978898      3.610707      8.600452
  H      -0.452072      3.066070      9.330420
  C      -4.034183      3.830158      6.733392
  C      -5.023477      3.173218      5.829456
  C      -6.247220      3.659502      5.565159
  C      -7.185369      3.013902      4.641075
  N      -6.712125      2.029885      3.874655
  C      -7.554003      1.475227      2.975014
  N      -8.817006      1.790785      2.748006
  C      -9.339228      2.771230      3.540560
  C     -10.699988      3.130724      3.376990
  C     -11.261685      4.100174      4.179922
  C     -10.489505      4.747749      5.173558
  C      -9.160026      4.424244      5.348715
  C      -8.550652      3.434407      4.537123
  C       0.371885      0.175069      4.779081
  C      -0.421309     -0.919335      5.433997
  C      -1.703606     -1.204721      5.149335
  C      -2.539990     -0.508289      4.176546
  N      -2.562581      0.846942      4.140104
  C      -3.332060      1.443565      3.159465
  N      -4.086946      0.844055      2.282878
  C      -4.145979     -0.521597      2.335588
  C      -4.984804     -1.209600      1.431676
  C      -5.046669     -2.588574      1.465504
  C      -4.260458     -3.320653      2.384861
  C      -3.424117     -2.670949      3.270548
  C      -3.363441     -1.254872      3.278715
  C      -3.496596      0.314187      7.302691
  C      -4.606631      0.771648      8.203670
  C      -5.937656      0.643972      8.023112
  C      -6.637255      0.013308      6.904865
  N      -5.965221     -0.827097      6.110860
  C      -6.646589     -1.410274      5.095523
  N      -7.925973     -1.285135      4.801170
  C      -8.642050     -0.428684      5.590231
  C     -10.016186     -0.232187      5.311778
  C     -10.756058      0.653289      6.066311
  C     -10.151821      1.374754      7.121007
  C      -8.816350      1.195839      7.419368
  C      -8.029889      0.283444      6.671938
  H      -4.386496      4.850917      6.963816
  H      -3.991104      3.283700      7.698302
  H      -4.738648      2.229457      5.354170
  H      -6.564270      4.588368      6.044042
  H      -7.129396      0.673875      2.364241
  H     -11.276600      2.612614      2.609780
  H     -12.311032      4.372019      4.054007
  H     -10.952267      5.508377      5.804137
  H      -8.584162      4.924975      6.126990
  H       1.442990     -0.080448      4.807074
  H       0.092578      0.280779      3.713720
  H       0.077036     -1.495870      6.217292
  H      -2.179199     -2.046576      5.657205
  H      -3.293264      2.532516      3.133428
  H      -5.570460     -0.623177      0.722960
  H      -5.702331     -3.121304      0.775532
  H      -4.313733     -4.409922      2.390540
  H      -2.812816     -3.248398      3.963267
  H      -3.102575     -0.646195      7.702233
  H      -3.908926      0.071125      6.318136
  H      -4.294339      1.285547      9.118637
  H      -6.576613      1.075160      8.795153
  H      -6.057927     -2.078049      4.458166
  H     -10.451410     -0.783937      4.478057
  H     -11.811960      0.811348      5.842406
  H     -10.746505      2.084660      7.697305
  H      -8.366978      1.775186      8.225142
  N      -1.126054      3.390166      4.110570
  N      -1.671888      4.400789      3.540198
  H      -2.534686      4.806146      3.941238
  H      -1.251089      4.835476      2.717337
93
Coordinates from ORCA-job orca E -6255.283333441793
  N      -2.682841      3.941699      6.091995
  Mo     -1.620333      2.250288      5.575680
  N      -2.411046      1.283986      7.175940
  C      -1.672037      1.516238      8.415374
  C      -1.147022      2.946259      8.476697
  N      -0.431283      3.279674      7.208839
  C      -0.487195      4.725888      6.868947
  C      -1.940988      5.106456      6.596422
  C       0.982317      2.804617      7.249079
  C       1.310820      2.225130      5.883711
  N       0.175668      1.405703      5.553538
  H      -1.970497      5.959179      5.895806
  H      -2.411542      5.464020      7.527349
  H       0.132023      4.859178      5.972911
  H      -0.054961      5.336192      7.680999
  H       2.243577      1.639378      5.924915
  H       1.451773      3.031576      5.132483
  H       1.047411      2.002987      7.995948
  H       1.649197      3.625893      7.552988
  H      -2.278677      1.340362      9.320189
  H      -0.823264      0.800872      8.465829
  H      -1.990714      3.635505      8.587241
  H      -0.472929      3.092995      9.336014
  C      -4.017114      3.848543      6.712138
  C      -5.013358      3.185513      5.821412
  C      -6.232056      3.680113      5.549965
  C      -7.180140      3.024553      4.643486
  N      -6.714696      2.032507      3.883132
  C      -7.566795      1.465806      3.000833
  N      -8.832875      1.777782      2.785008
  C      -9.347592      2.765127      3.574360
  C     -10.711768      3.118141      3.426560
  C     -11.266247      4.091605      4.229898
  C     -10.483435      4.749244      5.208362
  C      -9.150339      4.432320      5.367825
  C      -8.548124      3.439421      4.554627
  C       0.371496      0.168780      4.802654
  C      -0.434132     -0.923455      5.446343
  C      -1.715865     -1.201462      5.151294
  C      -2.544505     -0.500936      4.174532
  N      -2.567041      0.854392      4.141924
  C      -3.335372      1.453952      3.161949
  N      -4.088363      0.857342      2.281818
  C      -4.144534     -0.508460      2.328031
  C      -4.979987     -1.193743      1.418654
  C      -5.038783     -2.572940      1.445243
  C      -4.252501     -3.307892      2.362260
  C      -3.419873     -2.660997      3.253488
  C      -3.362928     -1.244837      3.269744
  C      -3.502492      0.324519      7.298295
  C      -4.621412      0.777913      8.190563
  C      -5.951458      0.643508      8.004393
  C      -6.647930      0.009910      6.885296
  N      -5.973206     -0.825956      6.088527
  C      -6.653929     -1.412590      5.074603
  N      -7.935016     -1.295960      4.784444
  C      -8.654626     -0.446612      5.577767
  C     -10.031332     -0.260947      5.305056
  C     -10.775465      0.616846      6.064339
  C     -10.173147      1.340844      7.118405
  C      -8.835093      1.172436      7.411149
  C      -8.043754      0.268720      6.658243
  H      -4.364271      4.873608      6.930470
  H      -3.972984      3.314481      7.683497
  H      -4.740783      2.229361      5.363104
  H      -6.538637      4.621006      6.012107
  H      -7.147677      0.659551      2.392630
  H     -11.297074      2.591645      2.671748
  H     -12.318296      4.358437      4.116358
  H     -10.940950      5.512208      5.839976
  H      -8.565902      4.939922      6.135153
  H       1.440331     -0.096436      4.833481
  H       0.098963      0.285746      3.736614
  H       0.054638     -1.504511      6.232321
  H      -2.199080     -2.042428      5.653623
  H      -3.300369      2.543291      3.142725
  H      -5.565225     -0.604684      0.711806
  H      -5.691869     -3.103595      0.751237
  H      -4.302613     -4.397332      2.361731
  H      -2.807996     -3.240882      3.943705
  H      -3.108346     -0.634632      7.701136
  H      -3.906812      0.079261      6.311145
  H      -4.317924      1.295934      9.106162
  H      -6.594276      1.074624      8.773235
  H      -6.063362     -2.076386      4.435005
  H     -10.465338     -0.814810      4.472110
  H     -11.833561      0.766586      5.845083
  H     -10.771389      2.044604      7.698541
  H      -8.387600      1.753532      8.216733
  N      -1.093826      3.362681      4.102100
  N      -1.617130      4.372855      3.510932
  H      -2.485939      4.790425      3.885402
  H      -1.180349      4.788644      2.686535
93
Coordinates from ORCA-job orca E -6255.283450783313
  N      -2.659168      3.949344      6.060612
  Mo     -1.608066      2.242593      5.587341
  N      -2.418421      1.300621      7.191816
  C      -1.688646      1.545276      8.434541
  C      -1.159320      2.975227      8.484134
  N      -0.428088      3.287680      7.220313
  C      -0.466162      4.728185      6.856033
  C      -1.910499      5.118274      6.547879
  C       0.982524      2.804255      7.284342
  C       1.320207      2.198873      5.932236
  N       0.181323      1.383290      5.606083
  H      -1.917107      5.951179      5.823796
  H      -2.392152      5.506722      7.460348
  H       0.171930      4.839934      5.970276
  H      -0.043467      5.348525      7.665521
  H       2.245929      1.603444      5.992963
  H       1.478280      2.990826      5.168422
  H       1.035485      2.015259      8.045395
  H       1.650618      3.627068      7.581145
  H      -2.302504      1.379524      9.336299
  H      -0.840830      0.829743      8.497419
  H      -2.001268      3.669147      8.578539
  H      -0.493437      3.129861      9.348537
  C      -3.995934      3.876747      6.680873
  C      -5.000248      3.205674      5.803820
  C      -6.210944      3.711167      5.517390
  C      -7.172014      3.042431      4.635264
  N      -6.715887      2.042869      3.879263
  C      -7.580617      1.464089      3.016965
  N      -8.849894      1.772794      2.815968
  C      -9.355443      2.765882      3.604191
  C     -10.723251      3.112961      3.476269
  C     -11.268624      4.089155      4.282464
  C     -10.473060      4.755905      5.244481
  C      -9.136102      4.445717      5.383673
  C      -8.543131      3.450657      4.566135
  C       0.367316      0.166426      4.821121
  C      -0.443808     -0.934857      5.441663
  C      -1.723930     -1.209318      5.138200
  C      -2.551984     -0.498269      4.167629
  N      -2.581533      0.857031      4.153039
  C      -3.361837      1.466351      3.188576
  N      -4.118790      0.878557      2.306140
  C      -4.164740     -0.488283      2.331331
  C      -5.003413     -1.165063      1.418862
  C      -5.053505     -2.544889      1.425378
  C      -4.255371     -3.288344      2.325114
  C      -3.420012     -2.649583      3.219746
  C      -3.371244     -1.233294      3.256231
  C      -3.511728      0.343031      7.312869
  C      -4.641896      0.803983      8.186337
  C      -5.969876      0.661259      7.989016
  C      -6.655087      0.013388      6.871086
  N      -5.966349     -0.811322      6.074118
  C      -6.637372     -1.410521      5.061003
  N      -7.920586     -1.317464      4.772164
  C      -8.654972     -0.482386      5.566779
  C     -10.035665     -0.325165      5.296467
  C     -10.796197      0.537038      6.057132
  C     -10.206730      1.273295      7.110097
  C      -8.865009      1.132536      7.400293
  C      -8.056180      0.245527      6.645748
  H      -4.334545      4.908153      6.880913
  H      -3.955526      3.358647      7.660513
  H      -4.744612      2.232934      5.375439
  H      -6.503647      4.669026      5.953534
  H      -7.167941      0.653630      2.409600
  H     -11.318897      2.578898      2.734938
  H     -12.323551      4.350824      4.184424
  H     -10.923740      5.520182      5.879426
  H      -8.540895      4.959485      6.138576
  H       1.434359     -0.107239      4.844649
  H       0.095950      0.310503      3.757852
  H       0.041767     -1.527820      6.220787
  H      -2.208070     -2.056664      5.628843
  H      -3.338260      2.556034      3.188658
  H      -5.598418     -0.569069      0.726108
  H      -5.709234     -3.069390      0.729162
  H      -4.298819     -4.377960      2.308658
  H      -2.799054     -3.236092      3.896140
  H      -3.122460     -0.612148      7.730366
  H      -3.905069      0.087545      6.324110
  H      -4.351111      1.334746      9.098854
  H      -6.620774      1.097979      8.747629
  H      -6.036132     -2.064351      4.421172
  H     -10.459894     -0.888241      4.464676
  H     -11.857693      0.664733      5.840254
  H     -10.818218      1.964248      7.691855
  H      -8.428964      1.722015      8.206058
  N      -1.051172      3.315263      4.096216
  N      -1.540271      4.324402      3.475885
  H      -2.405444      4.771060      3.824201
  H      -1.085163      4.707937      2.645538
93
Coordinates from ORCA-job orca E -6255.283580269792
  N      -2.642757      3.947060      6.036110
  Mo     -1.597810      2.234189      5.590916
  N      -2.426977      1.315285      7.199727
  C      -1.707526      1.571831      8.445249
  C      -1.173496      2.999433      8.483762
  N      -0.427653      3.293192      7.224098
  C      -0.453906      4.728638      6.840856
  C      -1.891166      5.122015      6.504174
  C       0.980920      2.805629      7.310314
  C       1.329794      2.177787      5.972890
  N       0.187589      1.366745      5.647389
  H      -1.880554      5.935319      5.758461
  H      -2.381535      5.538108      7.399312
  H       0.198655      4.825640      5.963924
  H      -0.040278      5.357291      7.648571
  H       2.248578      1.573910      6.055633
  H       1.506774      2.954900      5.197748
  H       1.022975      2.029252      8.084693
  H       1.648645      3.630774      7.600783
  H      -2.328160      1.416756      9.344341
  H      -0.861136      0.855859      8.522160
  H      -2.012260      3.699542      8.563101
  H      -0.515852      3.159665      9.353467
  C      -3.980712      3.888121      6.657022
  C      -4.993236      3.213512      5.793416
  C      -6.198658      3.729438      5.504055
  C      -7.174540      3.055733      4.642442
  N      -6.732066      2.048275      3.889236
  C      -7.610086      1.466172      3.042841
  N      -8.880587      1.778792      2.855317
  C      -9.372538      2.778898      3.643482
  C     -10.740709      3.129648      3.531738
  C     -11.272109      4.112347      4.339548
  C     -10.461710      4.782135      5.286833
  C      -9.123721      4.469102      5.409486
  C      -8.545170      3.467487      4.589732
  C       0.368420      0.168418      4.832012
  C      -0.443713     -0.940447      5.438487
  C      -1.724195     -1.212994      5.134136
  C      -2.553105     -0.496724      4.168586
  N      -2.577734      0.858028      4.159009
  C      -3.355381      1.474147      3.196774
  N      -4.111331      0.892466      2.309612
  C      -4.161025     -0.474271      2.328750
  C      -4.999516     -1.144694      1.411188
  C      -5.053862     -2.524349      1.411806
  C      -4.260432     -3.273982      2.310619
  C      -3.425588     -2.641499      3.210119
  C      -3.372502     -1.225779      3.252609
  C      -3.520352      0.358268      7.317337
  C      -4.660167      0.825453      8.174882
  C      -5.986181      0.674127      7.969255
  C      -6.661238      0.008962      6.855360
  N      -5.960788     -0.812001      6.064632
  C      -6.622150     -1.426697      5.054731
  N      -7.906083     -1.352837      4.763547
  C      -8.652866     -0.523062      5.552186
  C     -10.035384     -0.387958      5.279548
  C     -10.809242      0.467572      6.034110
  C     -10.231563      1.218871      7.082986
  C      -8.888313      1.099516      7.375470
  C      -8.065437      0.220012      6.627188
  H      -4.312661      4.923964      6.844553
  H      -3.940735      3.381721      7.642552
  H      -4.751272      2.228225      5.384685
  H      -6.476204      4.699088      5.924101
  H      -7.208625      0.648899      2.437024
  H     -11.348090      2.593018      2.801900
  H     -12.327442      4.376773      4.254287
  H     -10.901575      5.551258      5.923497
  H      -8.516649      4.985510      6.153033
  H       1.434952     -0.108163      4.847522
  H       0.096187      0.334747      3.772268
  H       0.041815     -1.539399      6.213011
  H      -2.208629     -2.062839      5.620224
  H      -3.329759      2.563831      3.204151
  H      -5.590813     -0.543814      0.719524
  H      -5.709371     -3.043882      0.711689
  H      -4.307333     -4.363373      2.289665
  H      -2.808381     -3.231771      3.886535
  H      -3.135508     -0.594146      7.745534
  H      -3.903101      0.094980      6.326348
  H      -4.379779      1.370004      9.082553
  H      -6.644052      1.118368      8.717314
  H      -6.011427     -2.076178      4.419506
  H     -10.450354     -0.962594      4.451046
  H     -11.872294      0.578475      5.815647
  H     -10.853659      1.904121      7.660202
  H      -8.462828      1.699442      8.179153
  N      -1.017576      3.285496      4.095735
  N      -1.496426      4.281383      3.447314
  H      -2.367153      4.735176      3.770902
  H      -1.032531      4.644485      2.612685
93
Coordinates from ORCA-job orca E -6255.283668338720
  N      -2.634746      3.942602      6.017742
  Mo     -1.587637      2.229593      5.596975
  N      -2.429880      1.315967      7.202419
  C      -1.718910      1.579967      8.451542
  C      -1.186122      3.007982      8.487898
  N      -0.429769      3.296026      7.233450
  C      -0.453084      4.728876      6.842105
  C      -1.885094      5.120907      6.481138
  C       0.979277      2.809442      7.334382
  C       1.339391      2.168061      6.007292
  N       0.196179      1.358473      5.680106
  H      -1.861828      5.923052      5.723825
  H      -2.386234      5.550785      7.363416
  H       0.212861      4.821591      5.974711
  H      -0.052170      5.362229      7.652609
  H       2.254150      1.560102      6.106090
  H       1.528646      2.935706      5.225494
  H       1.014539      2.041031      8.116800
  H       1.644379      3.637255      7.622650
  H      -2.345220      1.425194      9.346936
  H      -0.870590      0.866757      8.535544
  H      -2.024875      3.709722      8.557616
  H      -0.536090      3.170816      9.362883
  C      -3.976925      3.889126      6.632709
  C      -4.989724      3.212225      5.771229
  C      -6.191318      3.734535      5.476476
  C      -7.178132      3.062051      4.626003
  N      -6.746253      2.057901      3.861759
  C      -7.636688      1.480659      3.024567
  N      -8.910101      1.792942      2.858702
  C      -9.391059      2.788005      3.659678
  C     -10.761130      3.137954      3.571312
  C     -11.280705      4.115675      4.392610
  C     -10.455986      4.781717      5.330246
  C      -9.115651      4.470246      5.429134
  C      -8.549561      3.473219      4.595462
  C       0.371451      0.180600      4.832144
  C      -0.435670     -0.939995      5.424895
  C      -1.717302     -1.216923      5.127033
  C      -2.554135     -0.497862      4.171179
  N      -2.571792      0.856031      4.162804
  C      -3.342529      1.477449      3.199493
  N      -4.095851      0.900843      2.306826
  C      -4.155677     -0.465647      2.326740
  C      -4.994438     -1.131022      1.406034
  C      -5.058452     -2.510328      1.407683
  C      -4.274597     -3.264747      2.310852
  C      -3.439342     -2.636967      3.213214
  C      -3.376420     -1.221809      3.254153
  C      -3.524451      0.361724      7.318208
  C      -4.665162      0.841791      8.167012
  C      -5.991047      0.692432      7.958948
  C      -6.662852      0.010704      6.854198
  N      -5.955821     -0.811884      6.071072
  C      -6.610974     -1.440022      5.066413
  N      -7.894997     -1.377970      4.772726
  C      -8.648533     -0.545798      5.552462
  C     -10.031152     -0.421680      5.274468
  C     -10.812245      0.436947      6.017690
  C     -10.241643      1.202706      7.059982
  C      -8.898749      1.093899      7.357831
  C      -8.068180      0.211081      6.621686
  H      -4.306353      4.926597      6.814645
  H      -3.941927      3.384533      7.619240
  H      -4.755860      2.218276      5.379731
  H      -6.459320      4.710969      5.887275
  H      -7.246226      0.661537      2.414067
  H     -11.379236      2.604324      2.848319
  H     -12.337515      4.379279      4.325469
  H     -10.886347      5.546982      5.977876
  H      -8.496816      4.984023      6.164884
  H       1.438277     -0.095679      4.833479
  H       0.092719      0.373064      3.778643
  H       0.056488     -1.543717      6.191489
  H      -2.193680     -2.072387      5.610989
  H      -3.306056      2.566904      3.205077
  H      -5.578802     -0.527044      0.711225
  H      -5.714389     -3.025930      0.705120
  H      -4.329988     -4.353736      2.291095
  H      -2.830421     -3.229395      3.895136
  H      -3.145394     -0.589431      7.754190
  H      -3.903054      0.094024      6.326353
  H      -4.385192      1.399136      9.067231
  H      -6.649492      1.151146      8.697438
  H      -5.994322     -2.089312      4.436804
  H     -10.440018     -1.006892      4.450439
  H     -11.875151      0.540035      5.794739
  H     -10.869036      1.890598      7.628272
  H      -8.480785      1.704351      8.157439
  N      -0.992643      3.262597      4.096864
  N      -1.462069      4.247595      3.425594
  H      -2.334036      4.708787      3.734149
  H      -0.990715      4.596657      2.589397
93
Coordinates from ORCA-job orca E -6255.283697693746
  N      -2.633602      3.936852      6.009639
  Mo     -1.586599      2.222429      5.600927
  N      -2.432586      1.319421      7.210363
  C      -1.724700      1.591326      8.459194
  C      -1.191231      3.019439      8.487117
  N      -0.430908      3.298101      7.233200
  C      -0.452097      4.728103      6.832738
  C      -1.882513      5.118299      6.463115
  C       0.977323      2.811590      7.342300
  C       1.340760      2.160130      6.022097
  N       0.197367      1.350368      5.699036
  H      -1.855368      5.912233      5.697308
  H      -2.385923      5.558211      7.339051
  H       0.217716      4.816121      5.967864
  H      -0.055158      5.366454      7.641351
  H       2.254274      1.551464      6.128587
  H       1.533599      2.921240      5.234806
  H       1.009618      2.049866      8.131382
  H       1.642301      3.641264      7.625539
  H      -2.353423      1.442447      9.353847
  H      -0.876868      0.878292      8.550477
  H      -2.029174      3.722779      8.549180
  H      -0.543737      3.187901      9.362915
  C      -3.973679      3.887945      6.629653
  C      -4.991184      3.208506      5.776680
  C      -6.189690      3.737545      5.481467
  C      -7.181647      3.065060      4.636897
  N      -6.754730      2.057105      3.874947
  C      -7.649158      1.479443      3.042085
  N      -8.921911      1.795043      2.878313
  C      -9.397736      2.794254      3.677180
  C     -10.766886      3.148240      3.590955
  C     -11.281261      4.130452      4.410235
  C     -10.452132      4.797327      5.343386
  C      -9.112489      4.482065      5.439930
  C      -8.551765      3.480260      4.608301
  C       0.369546      0.184191      4.834736
  C      -0.435910     -0.941700      5.418732
  C      -1.717250     -1.219327      5.120772
  C      -2.558023     -0.498528      4.169182
  N      -2.588326      0.855572      4.171351
  C      -3.367355      1.477065      3.214862
  N      -4.118537      0.900704      2.320001
  C      -4.165875     -0.466253      2.329527
  C      -5.001056     -1.131983      1.405787
  C      -5.052818     -2.511745      1.396841
  C      -4.259889     -3.266151      2.292092
  C      -3.427935     -2.638077      3.197260
  C      -3.377256     -1.222521      3.249168
  C      -3.526302      0.364495      7.329003
  C      -4.669883      0.848938      8.171737
  C      -5.994678      0.698634      7.958767
  C      -6.660203      0.011166      6.854249
  N      -5.945679     -0.807569      6.073887
  C      -6.593538     -1.439587      5.067053
  N      -7.876819     -1.383585      4.767715
  C      -8.637322     -0.553754      5.543271
  C     -10.019020     -0.434606      5.258180
  C     -10.806584      0.423176      5.995523
  C     -10.243649      1.192921      7.039090
  C      -8.902068      1.088408      7.344439
  C      -8.065003      0.206518      6.614496
  H      -4.301146      4.926599      6.807752
  H      -3.934882      3.387888      7.618357
  H      -4.764150      2.209192      5.393929
  H      -6.449991      4.719158      5.884757
  H      -7.262083      0.657764      2.432896
  H     -11.388531      2.614088      2.871363
  H     -12.337462      4.397043      4.344846
  H     -10.878542      5.566341      5.989220
  H      -8.489689      4.996528      6.171923
  H       1.436343     -0.092295      4.827610
  H       0.086767      0.390166      3.784905
  H       0.058387     -1.550001      6.180401
  H      -2.189002     -2.080665      5.598791
  H      -3.343642      2.566615      3.230171
  H      -5.592629     -0.527808      0.717243
  H      -5.705923     -3.027745      0.691901
  H      -4.305318     -4.355427      2.263675
  H      -2.811587     -3.231034      3.872062
  H      -3.147817     -0.584613      7.769755
  H      -3.902877      0.092254      6.337787
  H      -4.393296      1.411549      9.069630
  H      -6.656629      1.160231      8.692343
  H      -5.970817     -2.085397      4.439627
  H     -10.421728     -1.022454      4.432953
  H     -11.868619      0.522698      5.766765
  H     -10.875839      1.880603      7.602367
  H      -8.490414      1.701995      8.144946
  N      -0.986259      3.242163      4.094976
  N      -1.451942      4.220468      3.410936
  H      -2.320239      4.690829      3.716332
  H      -0.977792      4.559124      2.571924
93
Coordinates from ORCA-job orca E -6255.283724243929
  N      -2.643342      3.932068      6.021844
  Mo     -1.587797      2.224819      5.604115
  N      -2.426137      1.309274      7.211536
  C      -1.714278      1.578206      8.458716
  C      -1.186589      3.008020      8.491981
  N      -0.431852      3.295967      7.236610
  C      -0.461953      4.728287      6.844492
  C      -1.895995      5.113606      6.482648
  C       0.978920      2.814480      7.338094
  C       1.340695      2.171455      6.012374
  N       0.199928      1.357117      5.689173
  H      -1.876161      5.914219      5.723441
  H      -2.398802      5.543180      7.364136
  H       0.203762      4.825794      5.977531
  H      -0.065857      5.363736      7.655856
  H       2.258261      1.567782      6.111775
  H       1.524858      2.938275      5.228720
  H       1.016670      2.048875      8.123255
  H       1.641516      3.645438      7.623431
  H      -2.339055      1.421892      9.354763
  H      -0.863380      0.868057      8.543445
  H      -2.026365      3.708441      8.559603
  H      -0.536604      3.174279      9.366321
  C      -3.984009      3.874760      6.639967
  C      -4.998358      3.196903      5.779681
  C      -6.197929      3.724756      5.486450
  C      -7.185592      3.055233      4.634203
  N      -6.756669      2.042760      3.879124
  C      -7.647058      1.464581      3.042293
  N      -8.917313      1.784247      2.867452
  C      -9.395030      2.789199      3.657726
  C     -10.762253      3.147821      3.559693
  C     -11.279098      4.135577      4.370631
  C     -10.454485      4.803692      5.306935
  C      -9.116972      4.483369      5.415480
  C      -8.553730      3.475525      4.592804
  C       0.373380      0.196128      4.816879
  C      -0.420747     -0.938010      5.399420
  C      -1.702483     -1.221802      5.109439
  C      -2.551637     -0.501220      4.165350
  N      -2.585288      0.852878      4.171026
  C      -3.369904      1.474661      3.219545
  N      -4.123683      0.898610      2.326485
  C      -4.168371     -0.468489      2.333465
  C      -5.006352     -1.133978      1.412113
  C      -5.056322     -2.513748      1.401150
  C      -4.258754     -3.268636      2.291914
  C      -3.423655     -2.640985      3.194322
  C      -3.374535     -1.225148      3.248390
  C      -3.518595      0.352518      7.332361
  C      -4.659919      0.836662      8.179018
  C      -5.985798      0.691919      7.968689
  C      -6.657262      0.009412      6.864716
  N      -5.950440     -0.816387      6.084747
  C      -6.604914     -1.445232      5.080194
  N      -7.888415     -1.380116      4.782979
  C      -8.640813     -0.542496      5.557956
  C     -10.021790     -0.411353      5.274158
  C     -10.800603      0.455924      6.009697
  C     -10.229615      1.223009      7.050860
  C      -8.888832      1.106401      7.355523
  C      -8.060675      0.215359      6.626648
  H      -4.315012      4.910894      6.825428
  H      -3.945328      3.367062      7.624877
  H      -4.767403      2.201529      5.392461
  H      -6.460829      4.703892      5.893693
  H      -7.257774      0.639914      2.438555
  H     -11.380281      2.612749      2.837660
  H     -12.333768      4.405817      4.295992
  H     -10.882678      5.577664      5.945632
  H      -8.497849      4.999136      6.149677
  H       1.441855     -0.073091      4.800309
  H       0.081789      0.408536      3.770780
  H       0.082515     -1.546797      6.154891
  H      -2.165069     -2.088141      5.587187
  H      -3.350479      2.564271      3.238565
  H      -5.601841     -0.529884      0.726871
  H      -5.711571     -3.029473      0.697989
  H      -4.303055     -4.357920      2.261874
  H      -2.803620     -3.234524      3.865264
  H      -3.138138     -0.596666      7.770802
  H      -3.897755      0.081167      6.342045
  H      -4.378938      1.396877      9.076907
  H      -6.644074      1.154792      8.704894
  H      -5.988365     -2.097870      4.453679
  H     -10.430743     -0.997484      4.450742
  H     -11.861821      0.564835      5.781420
  H     -10.854606      1.918588      7.612476
  H      -8.470669      1.718579      8.153803
  N      -0.996443      3.253566      4.101818
  N      -1.471715      4.229859      3.420561
  H      -2.341069      4.693511      3.733313
  H      -1.005168      4.570873      2.578412
93
Coordinates from ORCA-job orca E -6255.283736139826
  N      -2.644508      3.930091      6.016405
  Mo     -1.585691      2.223591      5.604772
  N      -2.426196      1.306615      7.210223
  C      -1.717550      1.578475      8.459228
  C      -1.193751      3.010129      8.492221
  N      -0.435290      3.297919      7.238730
  C      -0.465247      4.729599      6.843791
  C      -1.898192      5.113321      6.475658
  C       0.975779      2.818831      7.346328
  C       1.342506      2.172529      6.023744
  N       0.203328      1.356356      5.700934
  H      -1.876457      5.911424      5.714004
  H      -2.403718      5.545432      7.354305
  H       0.203827      4.826101      5.979377
  H      -0.073226      5.367125      7.655512
  H       2.260539      1.570360      6.127649
  H       1.527898      2.937298      5.238134
  H       1.011889      2.055538      8.133812
  H       1.636312      3.651471      7.631547
  H      -2.344291      1.421746      9.353756
  H      -0.865261      0.870442      8.546891
  H      -2.035710      3.708210      8.555813
  H      -0.546830      3.179684      9.368216
  C      -3.984719      3.872596      6.635314
  C      -4.999265      3.194273      5.775413
  C      -6.196920      3.725159      5.479674
  C      -7.186357      3.055152      4.629669
  N      -6.758991      2.041909      3.874621
  C      -7.651433      1.462171      3.041049
  N      -8.922489      1.780527      2.869826
  C      -9.398671      2.785870      3.660495
  C     -10.766927      3.142062      3.567533
  C     -11.282441      4.129197      4.380061
  C     -10.455475      4.799100      5.313031
  C      -9.117006      4.481210      5.416500
  C      -8.555004      3.474184      4.591900
  C       0.378043      0.201117      4.821139
  C      -0.414730     -0.937327      5.397027
  C      -1.695265     -1.224095      5.104167
  C      -2.545594     -0.502802      4.161891
  N      -2.579854      0.851181      4.169595
  C      -3.366814      1.473902      3.221089
  N      -4.121273      0.898983      2.327728
  C      -4.164661     -0.468118      2.332179
  C      -5.003644     -1.132658      1.411056
  C      -5.052974     -2.512380      1.398161
  C      -4.253752     -3.268235      2.286696
  C      -3.417711     -2.641572      3.188850
  C      -3.369094     -1.225755      3.244847
  C      -3.516973      0.347159      7.329822
  C      -4.659083      0.829197      8.176878
  C      -5.985265      0.687005      7.966489
  C      -6.659648      0.009926      6.860859
  N      -5.957248     -0.818190      6.079274
  C      -6.615971     -1.444136      5.075661
  N      -7.900053     -1.375322      4.781742
  C      -8.648034     -0.535810      5.558839
  C     -10.029441     -0.400611      5.279057
  C     -10.803610      0.469036      6.016723
  C     -10.227644      1.234081      7.056659
  C      -8.886498      1.112969      7.357987
  C      -8.062981      0.219931      6.626324
  H      -4.315922      4.908552      6.820978
  H      -3.945419      3.364652      7.619921
  H      -4.771380      2.196440      5.391480
  H      -6.457283      4.706236      5.883679
  H      -7.263372      0.636956      2.437226
  H     -11.386757      2.605405      2.848232
  H     -12.337918      4.397358      4.309472
  H     -10.882704      5.572315      5.953282
  H      -8.496060      4.997847      6.148485
  H       1.446841     -0.066906      4.803017
  H       0.086738      0.419839      3.776174
  H       0.088756     -1.547211      6.151480
  H      -2.155238     -2.093244      5.579298
  H      -3.348236      2.563536      3.241780
  H      -5.600553     -0.527964      0.727589
  H      -5.709029     -3.027396      0.695227
  H      -4.297604     -4.357486      2.255055
  H      -2.796501     -3.236090      3.857859
  H      -3.134508     -0.601254      7.768021
  H      -3.895024      0.075502      6.339148
  H      -4.377728      1.386148      9.076674
  H      -6.642142      1.148330      8.704943
  H      -6.003005     -2.099122      4.448105
  H     -10.442474     -0.985421      4.456742
  H     -11.865073      0.581165      5.791206
  H     -10.848935      1.931641      7.619901
  H      -8.464279      1.723440      8.155434
  N      -0.990655      3.246118      4.101039
  N      -1.458397      4.221738      3.413216
  H      -2.329387      4.687542      3.717488
  H      -0.985420      4.557995      2.572897
93
Coordinates from ORCA-job orca E -6255.283746595268
  N      -2.647828      3.928131      6.020040
  Mo     -1.587946      2.223596      5.606979
  N      -2.423505      1.302875      7.212871
  C      -1.711692      1.574726      8.460204
  C      -1.191592      3.007679      8.493374
  N      -0.435932      3.297829      7.238409
  C      -0.468465      4.729699      6.844066
  C      -1.902641      5.112022      6.479124
  C       0.976208      2.820837      7.343747
  C       1.341407      2.173480      6.021200
  N       0.202147      1.356128      5.701714
  H      -1.883567      5.910941      5.718328
  H      -2.407305      5.542382      7.359161
  H       0.198218      4.827213      5.977948
  H      -0.075240      5.367457      7.654977
  H       2.260197      1.572336      6.124474
  H       1.525122      2.937513      5.234382
  H       1.014919      2.058350      8.131799
  H       1.636108      3.654616      7.626946
  H      -2.335179      1.415752      9.356634
  H      -0.857630      0.868506      8.544609
  H      -2.035346      3.703386      8.559082
  H      -0.543311      3.178567      9.368125
  C      -3.987842      3.867586      6.638826
  C      -5.002517      3.191219      5.777116
  C      -6.199991      3.723292      5.482647
  C      -7.187810      3.054573      4.629659
  N      -6.757786      2.043436      3.873678
  C      -7.646659      1.466339      3.034698
  N      -8.917319      1.784609      2.859896
  C      -9.396490      2.787820      3.651589
  C     -10.764334      3.144280      3.554177
  C     -11.282653      4.130311      4.366359
  C     -10.458896      4.798886      5.303070
  C      -9.120804      4.480808      5.410876
  C      -8.555985      3.474590      4.587168
  C       0.374214      0.203092      4.818922
  C      -0.417834     -0.934936      5.396153
  C      -1.699391     -1.220394      5.105959
  C      -2.550905     -0.499607      4.164327
  N      -2.587912      0.854514      4.172270
  C      -3.372930      1.475618      3.221141
  N      -4.123172      0.899344      2.324924
  C      -4.164989     -0.467577      2.330065
  C      -4.999881     -1.133471      1.405971
  C      -5.048117     -2.513152      1.393891
  C      -4.251751     -3.267710      2.286167
  C      -3.419343     -2.639886      3.190829
  C      -3.371812     -1.224014      3.246037
  C      -3.512387      0.341373      7.335204
  C      -4.654272      0.822263      8.183282
  C      -5.980534      0.681890      7.972972
  C      -6.656238      0.008742      6.865589
  N      -5.955279     -0.818567      6.081887
  C      -6.615549     -1.441683      5.077385
  N      -7.899824     -1.370733      4.784698
  C      -8.646080     -0.531274      5.563503
  C     -10.027554     -0.393769      5.285363
  C     -10.799750      0.475997      6.025015
  C     -10.221728      1.238983      7.065332
  C      -8.880458      1.115461      7.365242
  C      -8.059167      0.221860      6.631802
  H      -4.319981      4.902667      6.827723
  H      -3.947520      3.356996      7.622001
  H      -4.775791      2.193927      5.391206
  H      -6.460288      4.703740      5.888125
  H      -7.255938      0.643427      2.429543
  H     -11.381569      2.608933      2.831685
  H     -12.337857      4.398664      4.292439
  H     -10.888401      5.571281      5.942802
  H      -8.502445      4.996500      6.145679
  H       1.442923     -0.065098      4.797053
  H       0.079989      0.423573      3.775137
  H       0.086898     -1.545295      6.149371
  H      -2.158167     -2.090327      5.580787
  H      -3.356485      2.565321      3.241445
  H      -5.594509     -0.529659      0.719745
  H      -5.701110     -3.029181      0.688839
  H      -4.294705     -4.357026      2.255336
  H      -2.800213     -3.233994      3.862088
  H      -3.127195     -0.605424      7.774347
  H      -3.891072      0.067878      6.345290
  H      -4.372123      1.375818      9.084977
  H      -6.636795      1.140968      8.713403
  H      -6.003706     -2.095699      4.447690
  H     -10.442292     -0.976937      4.462728
  H     -11.861271      0.589866      5.800633
  H     -10.841503      1.936698      7.630044
  H      -8.456292      1.724103      8.163025
  N      -0.995403      3.243656      4.100889
  N      -1.466167      4.216340      3.410713
  H      -2.335971      4.683227      3.716381
  H      -0.994440      4.550752      2.568915
93
Coordinates from ORCA-job orca E -6255.283752866389
  N      -2.651923      3.924722      6.021670
  Mo     -1.588410      2.222648      5.607022
  N      -2.422078      1.300163      7.213426
  C      -1.709902      1.573775      8.460182
  C      -1.192468      3.007486      8.492824
  N      -0.437634      3.298781      7.237450
  C      -0.473004      4.730516      6.842790
  C      -1.908276      5.110129      6.479459
  C       0.975446      2.824391      7.342506
  C       1.341016      2.176203      6.020529
  N       0.203130      1.356538      5.702424
  H      -1.891991      5.908976      5.718553
  H      -2.412410      5.539549      7.360257
  H       0.192740      4.828584      5.976010
  H      -0.080096      5.369219      7.653097
  H       2.261044      1.576932      6.123859
  H       1.522868      2.939988      5.233009
  H       1.015961      2.062774      8.131298
  H       1.634020      3.659591      7.624478
  H      -2.332490      1.414181      9.357130
  H      -0.854590      0.868999      8.544108
  H      -2.037559      3.701589      8.558390
  H      -0.544049      3.179893      9.367146
  C      -3.991111      3.861653      6.641827
  C      -5.005544      3.186580      5.779081
  C      -6.202369      3.720184      5.484703
  C      -7.190160      3.053261      4.630151
  N      -6.761109      2.040871      3.875134
  C      -7.649784      1.465393      3.034933
  N      -8.919570      1.786099      2.858149
  C      -9.397894      2.790429      3.648888
  C     -10.764881      3.149753      3.549317
  C     -11.282337      4.137314      4.360119
  C     -10.458541      4.804690      5.297727
  C      -9.121337      4.483757      5.407724
  C      -8.557425      3.475877      4.585453
  C       0.376117      0.204202      4.818809
  C      -0.415455     -0.934823      5.394876
  C      -1.696773     -1.221623      5.104625
  C      -2.549836     -0.500928      4.164360
  N      -2.587287      0.853036      4.172937
  C      -3.372890      1.474588      3.222709
  N      -4.123950      0.898639      2.326978
  C      -4.165823     -0.468306      2.331818
  C      -5.001560     -1.133889      1.408288
  C      -5.049897     -2.513558      1.395844
  C      -4.252862     -3.268402      2.287303
  C      -3.419499     -2.640863      3.191288
  C      -3.371658     -1.225042      3.246686
  C      -3.509590      0.337445      7.337109
  C      -4.650928      0.817116      8.186275
  C      -5.977236      0.677786      7.975849
  C      -6.653074      0.007003      6.866929
  N      -5.952280     -0.819008      6.081771
  C      -6.612756     -1.439699      5.075800
  N      -7.896827     -1.367289      4.782933
  C      -8.642754     -0.528626      5.562882
  C     -10.024013     -0.389472      5.284606
  C     -10.795669      0.479648      6.025628
  C     -10.217262      1.240681      7.067149
  C      -8.876089      1.115798      7.366916
  C      -8.055558      0.222299      6.632515
  H      -4.324244      4.895938      6.833361
  H      -3.949793      3.348642      7.623631
  H      -4.779123      2.189576      5.391706
  H      -6.462109      4.700345      5.891272
  H      -7.259914      0.641302      2.430803
  H     -11.382120      2.615350      2.826123
  H     -12.336843      4.407888      4.284428
  H     -10.887306      5.578401      5.936355
  H      -8.502985      4.998651      6.143134
  H       1.445003     -0.063402      4.797264
  H       0.082236      0.425322      3.775021
  H       0.089863     -1.545794      6.147199
  H      -2.154055     -2.092441      5.579227
  H      -3.356334      2.564273      3.243465
  H      -5.596873     -0.529915      0.722800
  H      -5.703639     -3.029355      0.691323
  H      -4.296204     -4.357700      2.256460
  H      -2.800037     -3.235249      3.861959
  H      -3.122515     -0.608386      7.776770
  H      -3.888536      0.063111      6.347523
  H      -4.368221      1.367279      9.089935
  H      -6.633328      1.134961      8.717583
  H      -6.000980     -2.092195      4.444539
  H     -10.439112     -0.970901      4.460924
  H     -11.857052      0.594644      5.801176
  H     -10.836656      1.937938      7.632828
  H      -8.451210      1.723018      8.165370
  N      -0.998539      3.244055      4.102660
  N      -1.469372      4.215225      3.410185
  H      -2.339292      4.682430      3.714531
  H      -0.996558      4.548624      2.568660
93
Coordinates from ORCA-job orca E -6255.283761202428
  N      -2.657989      3.918939      6.023658
  Mo     -1.589092      2.220918      5.607443
  N      -2.419646      1.295820      7.214518
  C      -1.707018      1.572151      8.460327
  C      -1.194165      3.007423      8.492410
  N      -0.440759      3.300746      7.236574
  C      -0.480610      4.732069      6.841052
  C      -1.917322      5.107157      6.478862
  C       0.974029      2.831152      7.341284
  C       1.339916      2.180777      6.020513
  N       0.204534      1.356601      5.705847
  H      -1.904503      5.905060      5.716913
  H      -2.421456      5.536194      7.359851
  H       0.184267      4.830701      5.973647
  H      -0.088598      5.372586      7.650348
  H       2.261982      1.584571      6.124209
  H       1.518901      2.943505      5.231185
  H       1.018287      2.071607      8.131887
  H       1.630157      3.669221      7.620245
  H      -2.328037      1.411186      9.358113
  H      -0.849470      0.869929      8.543168
  H      -2.041622      3.698643      8.558054
  H      -0.545733      3.182479      9.366156
  C      -3.996136      3.851598      6.645763
  C      -5.010786      3.179425      5.781207
  C      -6.206002      3.716416      5.486130
  C      -7.194039      3.053203      4.628823
  N      -6.766370      2.040877      3.872863
  C      -7.654943      1.469245      3.030005
  N      -8.923493      1.793760      2.851262
  C      -9.400667      2.797705      3.643154
  C     -10.766602      3.160708      3.542016
  C     -11.282911      4.148192      4.353569
  C     -10.458993      4.811863      5.293784
  C      -9.122893      4.487107      5.405607
  C      -8.560191      3.479191      4.582593
  C       0.379165      0.207437      4.818881
  C      -0.409689     -0.934846      5.392521
  C      -1.690343     -1.224449      5.102705
  C      -2.546993     -0.504297      4.165367
  N      -2.586696      0.849424      4.175352
  C      -3.376059      1.470940      3.228349
  N      -4.128608      0.894809      2.333977
  C      -4.167857     -0.472236      2.337083
  C      -5.005024     -1.138100      1.415076
  C      -5.050887     -2.517850      1.400879
  C      -4.249980     -3.272351      2.289141
  C      -3.415195     -2.644446      3.191613
  C      -3.369787     -1.228682      3.248779
  C      -3.505106      0.331154      7.339788
  C      -4.646061      0.808051      8.190595
  C      -5.972388      0.671279      7.978748
  C      -6.648517      0.006206      6.866244
  N      -5.948581     -0.817457      6.077966
  C      -6.610014     -1.433693      5.069671
  N      -7.894086     -1.359418      4.777913
  C      -8.639086     -0.522797      5.560908
  C     -10.020274     -0.381380      5.283589
  C     -10.790754      0.486026      6.027889
  C     -10.211168      1.243329      7.071447
  C      -8.869926      1.116440      7.369990
  C      -8.050704      0.224270      6.632511
  H      -4.330626      4.884583      6.842046
  H      -3.953074      3.334397      7.625208
  H      -4.785838      2.182912      5.391797
  H      -6.464296      4.696261      5.894398
  H      -7.266023      0.645617      2.424605
  H     -11.383983      2.629209      2.816790
  H     -12.336559      4.421674      4.276458
  H     -10.886828      5.585633      5.932954
  H      -8.504424      4.999065      6.143006
  H       1.448553     -0.058344      4.796467
  H       0.084784      0.430107      3.775424
  H       0.097550     -1.546653      6.142855
  H      -2.144750     -2.097208      5.576548
  H      -3.361680      2.560552      3.250735
  H      -5.603425     -0.534226      0.732193
  H      -5.705624     -3.033944      0.697510
  H      -4.291539     -4.361686      2.257192
  H      -2.793037     -3.238846      3.859738
  H      -3.115002     -0.613312      7.779982
  H      -3.884450      0.056089      6.350641
  H      -4.363250      1.352102      9.097977
  H      -6.628481      1.124913      8.722632
  H      -5.999116     -2.084616      4.435975
  H     -10.436388     -0.959588      4.458153
  H     -11.852154      0.602580      5.804294
  H     -10.829797      1.939231      7.639625
  H      -8.443471      1.721077      8.169539
  N      -1.001689      3.242798      4.105316
  N      -1.470685      4.211449      3.407759
  H      -2.341004      4.680433      3.707573
  H      -0.995082      4.541489      2.566506
93
Coordinates from ORCA-job orca E -6255.283764139805
  N      -2.661074      3.916725      6.025415
  Mo     -1.590069      2.220362      5.608029
  N      -2.418394      1.294439      7.215941
  C      -1.705326      1.572512      8.461110
  C      -1.194143      3.008476      8.492254
  N      -0.441917      3.302243      7.235882
  C      -0.484006      4.733382      6.839682
  C      -1.921630      5.106315      6.478772
  C       0.973595      2.834409      7.339563
  C       1.338702      2.182375      6.019326
  N       0.204160      1.356177      5.707025
  H      -1.910771      5.903727      5.716232
  H      -2.425252      5.535353      7.360055
  H       0.180016      4.832145      5.971627
  H      -0.091895      5.374891      7.648153
  H       2.261674      1.587463      6.122820
  H       1.516101      2.944296      5.228818
  H       1.019934      2.076191      8.131365
  H       1.629040      3.673741      7.616280
  H      -2.325536      1.411284      9.359379
  H      -0.846802      0.871416      8.543536
  H      -2.042461      3.698621      8.558063
  H      -0.545417      3.184807      9.365506
  C      -3.998603      3.847578      6.648838
  C      -5.013554      3.177083      5.783357
  C      -6.207771      3.715726      5.487217
  C      -7.195557      3.054257      4.628299
  N      -6.767874      2.042755      3.871237
  C      -7.656119      1.472618      3.027033
  N      -8.924481      1.797769      2.848097
  C      -9.401722      2.800828      3.641073
  C     -10.767538      3.164300      3.539873
  C     -11.284006      4.150722      4.352600
  C     -10.460369      4.812876      5.294155
  C      -9.124401      4.487631      5.406102
  C      -8.561539      3.480837      4.581849
  C       0.379348      0.206607      4.821025
  C      -0.410056     -0.935848      5.393888
  C      -1.690321     -1.225807      5.102873
  C      -2.546929     -0.505902      4.165279
  N      -2.587339      0.847734      4.175358
  C      -3.376956      1.469076      3.228443
  N      -4.129261      0.892696      2.334017
  C      -4.167815     -0.474390      2.336917
  C      -5.004816     -1.140534      1.415005
  C      -5.050105     -2.520328      1.400712
  C      -4.248855     -3.274525      2.288901
  C      -3.414301     -2.646290      3.191398
  C      -3.369390     -1.230529      3.248541
  C      -3.502556      0.328424      7.342117
  C      -4.643589      0.803594      8.193775
  C      -5.969879      0.668019      7.980718
  C      -6.645868      0.005689      6.866376
  N      -5.946372     -0.817237      6.077047
  C      -6.608038     -1.431575      5.067694
  N      -7.891891     -1.355722      4.775607
  C      -8.636456     -0.519523      5.559524
  C     -10.017385     -0.376388      5.281795
  C     -10.787347      0.490633      6.027112
  C     -10.207481      1.245714      7.072113
  C      -8.866501      1.117080      7.371050
  C      -8.047798      0.225309      6.632515
  H      -4.333386      4.879948      6.847790
  H      -3.954659      3.328044      7.626968
  H      -4.789335      2.180884      5.392816
  H      -6.465618      4.695373      5.896215
  H      -7.267307      0.649206      2.421257
  H     -11.384759      2.633930      2.813674
  H     -12.337574      4.424503      4.275438
  H     -10.888332      5.585787      5.934277
  H      -8.506176      4.998171      6.144679
  H       1.448713     -0.059541      4.799861
  H       0.086167      0.428329      3.776961
  H       0.096607     -1.547941      6.144382
  H      -2.144880     -2.098766      5.576239
  H      -3.363060      2.558718      3.250993
  H      -5.603603     -0.536798      0.732343
  H      -5.704693     -3.036669      0.697388
  H      -4.289926     -4.363877      2.256922
  H      -2.791990     -3.240528      3.859534
  H      -3.110654     -0.615183      7.782638
  H      -3.882156      0.052790      6.353285
  H      -4.361136      1.344946      9.102874
  H      -6.626269      1.120062      8.725325
  H      -5.997420     -2.081939      4.433129
  H     -10.433708     -0.952775      4.455194
  H     -11.848526      0.608575      5.803195
  H     -10.825764      1.941293      7.641076
  H      -8.439566      1.720248      8.171463
  N      -1.004594      3.242175      4.106604
  N      -1.471356      4.210186      3.406513
  H      -2.342019      4.680327      3.703111
  H      -0.994036      4.538048      2.565415
93
Coordinates from ORCA-job orca E -6255.283767848106
  N      -2.664045      3.913657      6.027092
  Mo     -1.591149      2.219366      5.609192
  N      -2.417082      1.293117      7.218129
  C      -1.703804      1.573254      8.462592
  C      -1.194182      3.009974      8.492493
  N      -0.443199      3.303995      7.235656
  C      -0.487801      4.734805      6.838345
  C      -1.926195      5.105207      6.477277
  C       0.973191      2.838250      7.338231
  C       1.337210      2.183309      6.019136
  N       0.203370      1.354716      5.710425
  H      -1.916377      5.900880      5.712854
  H      -2.429957      5.535861      7.357682
  H       0.175947      4.833857      5.970107
  H      -0.096280      5.377570      7.646106
  H       2.260991      1.589602      6.122989
  H       1.513225      2.943482      5.226573
  H       1.022178      2.082479      8.132234
  H       1.627870      3.679350      7.611323
  H      -2.323275      1.411736      9.361298
  H      -0.844124      0.873507      8.544821
  H      -2.043121      3.699348      8.558650
  H      -0.545306      3.187391      9.365416
  C      -4.001081      3.842738      6.651899
  C      -5.016840      3.174304      5.785665
  C      -6.209562      3.715226      5.487585
  C      -7.197499      3.055855      4.627284
  N      -6.770093      2.045640      3.868456
  C      -7.658556      1.477110      3.023312
  N      -8.926676      1.803299      2.844632
  C      -9.403599      2.805212      3.639292
  C     -10.769248      3.169350      3.538649
  C     -11.285533      4.154123      4.353540
  C     -10.461861      4.813934      5.296676
  C      -9.125967      4.488093      5.408022
  C      -8.563333      3.483039      4.581553
  C       0.378881      0.206798      4.822911
  C      -0.409740     -0.937086      5.394371
  C      -1.689777     -1.227385      5.103143
  C      -2.546907     -0.507617      4.165873
  N      -2.589172      0.845890      4.176992
  C      -3.379917      1.466888      3.230739
  N      -4.131115      0.890156      2.335609
  C      -4.167435     -0.476981      2.337103
  C      -5.003253     -1.143577      1.414471
  C      -5.046512     -2.523445      1.399036
  C      -4.244398     -3.277183      2.286795
  C      -3.411022     -2.648437      3.190066
  C      -3.368155     -1.232673      3.248315
  C      -3.499917      0.325724      7.345028
  C      -4.641464      0.799480      8.197032
  C      -5.967662      0.665434      7.982060
  C      -6.643658      0.005435      6.866317
  N      -5.944834     -0.816964      6.075940
  C      -6.606894     -1.429929      5.066042
  N      -7.890625     -1.352684      4.773842
  C      -8.634514     -0.516445      5.558445
  C     -10.015180     -0.371610      5.280248
  C     -10.784560      0.495411      6.026171
  C     -10.204305      1.248560      7.072339
  C      -8.863634      1.118112      7.371811
  C      -8.045421      0.226480      6.632540
  H      -4.335778      4.874510      6.853959
  H      -3.955970      3.320518      7.628478
  H      -4.794045      2.178007      5.394864
  H      -6.466218      4.695274      5.896411
  H      -7.269982      0.654448      2.416362
  H     -11.386628      2.640732      2.811305
  H     -12.339026      4.428344      4.276883
  H     -10.889715      5.585533      5.938450
  H      -8.507594      4.996612      6.147863
  H       1.448326     -0.059212      4.801287
  H       0.085710      0.428959      3.778835
  H       0.097248     -1.549650      6.144257
  H      -2.144243     -2.101030      5.575397
  H      -3.367988      2.556536      3.254585
  H      -5.602835     -0.539996      0.732377
  H      -5.700197     -3.040180      0.695162
  H      -4.283710     -4.366571      2.253884
  H      -2.788042     -3.242307      3.857930
  H      -3.106453     -0.617012      7.786056
  H      -3.879721      0.049469      6.356524
  H      -4.359878      1.338944      9.107502
  H      -6.624471      1.116582      8.726856
  H      -5.996900     -2.080736      4.431306
  H     -10.431717     -0.946513      4.452730
  H     -11.845496      0.614821      5.801906
  H     -10.822161      1.944098      7.641828
  H      -8.436458      1.719900      8.173152
  N      -1.006645      3.239861      4.108059
  N      -1.469629      4.206308      3.403228
  H      -2.340948      4.678474      3.694097
  H      -0.989861      4.530120      2.561965
93
Coordinates from ORCA-job orca E -6255.283770838023
  N      -2.665967      3.912070      6.028765
  Mo     -1.592428      2.218919      5.610027
  N      -2.416497      1.292799      7.219825
  C      -1.702869      1.573996      8.463766
  C      -1.193610      3.011012      8.492611
  N      -0.443648      3.304921      7.235311
  C      -0.489668      4.735539      6.837432
  C      -1.928587      5.104719      6.476404
  C       0.973104      2.839924      7.336564
  C       1.335839      2.183102      6.018072
  N       0.201961      1.353523      5.711882
  H      -1.919154      5.899022      5.710536
  H      -2.432125      5.536910      7.356174
  H       0.173797      4.835051      5.969045
  H      -0.098453      5.378856      7.644906
  H       2.259968      1.589894      6.121834
  H       1.510791      2.942138      5.224174
  H       1.023693      2.085867      8.132096
  H       1.627814      3.681869      7.607010
  H      -2.321959      1.412537      9.362725
  H      -0.842683      0.874840      8.546018
  H      -2.042491      3.700431      8.559294
  H      -0.544354      3.188590      9.365244
  C      -4.002438      3.840462      6.654984
  C      -5.018710      3.172840      5.788646
  C      -6.210595      3.714677      5.488991
  C      -7.198099      3.056176      4.627607
  N      -6.769918      2.047556      3.867180
  C      -7.657895      1.479951      3.020803
  N      -8.925984      1.806073      2.842076
  C      -9.403599      2.806601      3.638103
  C     -10.769246      3.170604      3.537239
  C     -11.286289      4.153655      4.353782
  C     -10.463405      4.811841      5.298697
  C      -9.127440      4.486246      5.410133
  C      -8.564059      3.483004      4.582001
  C       0.377290      0.206012      4.824063
  C      -0.411105     -0.938213      5.395282
  C      -1.691167     -1.228218      5.104108
  C      -2.547967     -0.508440      4.166388
  N      -2.591355      0.845006      4.178080
  C      -3.382211      1.465689      3.231666
  N      -4.132029      0.888691      2.335570
  C      -4.166839     -0.478476      2.336103
  C      -5.001026     -1.145405      1.412251
  C      -5.042887     -2.525302      1.396075
  C      -4.240961     -3.278736      2.284250
  C      -3.409151     -2.649654      3.188725
  C      -3.367735     -1.233840      3.247732
  C      -3.498561      0.324630      7.347326
  C      -4.640433      0.798066      8.199351
  C      -5.966546      0.664915      7.983229
  C      -6.642582      0.006294      6.866811
  N      -5.944205     -0.815912      6.075826
  C      -6.606456     -1.428033      5.065633
  N      -7.890098     -1.349686      4.773104
  C      -8.633506     -0.513356      5.558115
  C     -10.013960     -0.367266      5.279443
  C     -10.783040      0.499724      6.025700
  C     -10.202629      1.251409      7.072846
  C      -8.862223      1.119600      7.372886
  C      -8.044236      0.228190      6.633093
  H      -4.336897      4.871937      6.858777
  H      -3.956227      3.316783      7.630673
  H      -4.796361      2.176324      5.398091
  H      -6.466880      4.695073      5.897278
  H      -7.268694      0.658276      2.412931
  H     -11.386097      2.643251      2.808532
  H     -12.339825      4.427696      4.277044
  H     -10.891901      5.582021      5.941746
  H      -8.509543      4.993421      6.151287
  H       1.446700     -0.060170      4.801911
  H       0.083819      0.428144      3.780001
  H       0.095964     -1.550861      6.145047
  H      -2.146135     -2.101870      5.575861
  H      -3.371794      2.555341      3.256470
  H      -5.600506     -0.541991      0.729916
  H      -5.695349     -3.042314      0.691264
  H      -4.279076     -4.368146      2.250675
  H      -2.786184     -3.243198      3.856893
  H      -3.104439     -0.617700      7.788565
  H      -3.878689      0.047930      6.359096
  H      -4.359345      1.337086      9.110214
  H      -6.623578      1.115829      8.727998
  H      -5.996837     -2.079141      4.430830
  H     -10.430521     -0.941210      4.451273
  H     -11.843773      0.620227      5.801083
  H     -10.820184      1.946934      7.642681
  H      -8.435241      1.720207      8.175224
  N      -1.008898      3.238431      4.108537
  N      -1.468804      4.204248      3.400889
  H      -2.340237      4.678169      3.688198
  H      -0.987624      4.525204      2.559323
93
Coordinates from ORCA-job orca E -6255.283773537871
  N      -2.667189      3.910720      6.029990
  Mo     -1.593436      2.218469      5.611056
  N      -2.416432      1.293094      7.221665
  C      -1.702633      1.575346      8.465191
  C      -1.193415      3.012447      8.492797
  N      -0.443879      3.305627      7.235176
  C      -0.490576      4.735935      6.836379
  C      -1.929692      5.104448      6.474331
  C       0.973004      2.840842      7.335896
  C       1.334810      2.181756      6.018314
  N       0.200505      1.351846      5.714057
  H      -1.919750      5.896567      5.706231
  H      -2.433155      5.539339      7.352789
  H       0.173125      4.835559      5.968209
  H      -0.100014      5.379796      7.643740
  H       2.258894      1.588571      6.122596
  H       1.509426      2.939496      5.223079
  H       1.024467      2.088686      8.133155
  H       1.627970      3.683399      7.603855
  H      -2.321564      1.414321      9.364334
  H      -0.842142      0.876597      8.547895
  H      -2.041949      3.702293      8.559585
  H      -0.543938      3.190049      9.365295
  C      -4.003152      3.839237      6.657523
  C      -5.019826      3.171691      5.791468
  C      -6.210923      3.714116      5.489893
  C      -7.197956      3.055755      4.627871
  N      -6.769159      2.047741      3.867042
  C      -7.656768      1.480259      3.020077
  N      -8.924748      1.806363      2.840869
  C      -9.402939      2.806379      3.637238
  C     -10.768534      3.170350      3.535779
  C     -11.286156      4.152647      4.352918
  C     -10.463966      4.809997      5.298978
  C      -9.128010      4.484480      5.410922
  C      -8.564035      3.482156      4.582110
  C       0.375319      0.205575      4.824541
  C      -0.412806     -0.939089      5.395253
  C      -1.693092     -1.228542      5.104558
  C      -2.549643     -0.508269      4.166775
  N      -2.594039      0.845091      4.179678
  C      -3.385028      1.465988      3.233495
  N      -4.133418      0.889217      2.336095
  C      -4.166841     -0.477963      2.335059
  C      -4.999445     -1.144721      1.409632
  C      -5.040182     -2.524610      1.392221
  C      -4.238693     -3.278247      2.280634
  C      -3.408363     -2.649359      3.186568
  C      -3.368082     -1.233531      3.246832
  C      -3.497667      0.324093      7.349787
  C      -4.639933      0.797383      8.201572
  C      -5.965952      0.664332      7.984857
  C      -6.642035      0.006413      6.868171
  N      -5.943858     -0.815416      6.076539
  C      -6.606108     -1.426639      5.065910
  N      -7.889679     -1.347460      4.773007
  C      -8.632826     -0.511355      5.558500
  C     -10.013092     -0.364286      5.279358
  C     -10.782126      0.502327      6.026076
  C     -10.201793      1.252522      7.074350
  C      -8.861591      1.119725      7.374885
  C      -8.043605      0.228859      6.634450
  H      -4.337241      4.870667      6.861973
  H      -3.956001      3.315007      7.632802
  H      -4.797707      2.174581      5.402232
  H      -6.466868      4.695176      5.896868
  H      -7.266988      0.659072      2.411922
  H     -11.384922      2.643638      2.806223
  H     -12.339672      4.426651      4.275762
  H     -10.892985      5.579466      5.942532
  H      -8.510514      4.990986      6.152872
  H       1.444684     -0.060668      4.801126
  H       0.081060      0.428916      3.780927
  H       0.094579     -1.552074      6.144528
  H      -2.148529     -2.102187      5.575853
  H      -3.375939      2.555629      3.259805
  H      -5.598640     -0.541164      0.727171
  H      -5.691466     -3.041499      0.686225
  H      -4.275950     -4.367655      2.246051
  H      -2.785565     -3.242889      3.854897
  H      -3.102991     -0.617825      7.791317
  H      -3.877928      0.046671      6.361796
  H      -4.359249      1.336527      9.112481
  H      -6.623128      1.115265      8.729505
  H      -5.996705     -2.077803      4.430964
  H     -10.429488     -0.937344      4.450489
  H     -11.842689      0.623661      5.801129
  H     -10.819204      1.947751      7.644698
  H      -8.435094      1.719129      8.178379
  N      -1.010221      3.236554      4.108972
  N      -1.467049      4.201320      3.398018
  H      -2.338654      4.677053      3.681460
  H      -0.984605      4.518809      2.555842
93
Coordinates from ORCA-job orca E -6255.283775793819
  N      -2.668940      3.909655      6.031878
  Mo     -1.594678      2.218591      5.611577
  N      -2.416505      1.293269      7.222606
  C      -1.702245      1.575911      8.465757
  C      -1.193083      3.013046      8.492682
  N      -0.444133      3.306065      7.234679
  C      -0.491618      4.736232      6.835789
  C      -1.931034      5.104212      6.473235
  C       0.972851      2.841510      7.334661
  C       1.333790      2.180835      6.017696
  N       0.199025      1.350927      5.714898
  H      -1.920862      5.894415      5.703210
  H      -2.434159      5.541371      7.350737
  H       0.172136      4.836503      5.967761
  H      -0.101728      5.380216      7.643383
  H       2.257863      1.587704      6.122209
  H       1.507904      2.937757      5.221555
  H       1.025111      2.090761      8.133184
  H       1.628135      3.684447      7.600675
  H      -2.320907      1.415141      9.365134
  H      -0.841619      0.877329      8.548561
  H      -2.041334      3.703187      8.559876
  H      -0.543145      3.190441      9.364908
  C      -4.004011      3.838014      6.661307
  C      -5.020749      3.169968      5.795695
  C      -6.211433      3.712310      5.492464
  C      -7.197459      3.053843      4.629343
  N      -6.767521      2.046519      3.868281
  C      -7.654003      1.479724      3.019575
  N      -8.921642      1.806061      2.838762
  C      -9.401011      2.805404      3.635304
  C     -10.766349      3.169766      3.531896
  C     -11.285064      4.151472      4.349077
  C     -10.464306      4.807739      5.297115
  C      -9.128599      4.481851      5.410934
  C      -8.563509      3.480190      4.582082
  C       0.373296      0.205360      4.824202
  C      -0.414508     -0.939445      5.394941
  C      -1.694968     -1.228603      5.104820
  C      -2.551377     -0.507913      4.167024
  N      -2.596290      0.845378      4.180726
  C      -3.387337      1.466498      3.234777
  N      -4.134764      0.889948      2.336447
  C      -4.167245     -0.477224      2.334238
  C      -4.998691     -1.143795      1.407594
  C      -5.038734     -2.523661      1.389315
  C      -4.237655     -3.277522      2.277938
  C      -3.408358     -2.648865      3.184928
  C      -3.368823     -1.233020      3.246136
  C      -3.496962      0.323513      7.351423
  C      -4.639127      0.796571      8.203512
  C      -5.965138      0.663617      7.986923
  C      -6.641499      0.006685      6.869906
  N      -5.943662     -0.815030      6.077746
  C      -6.606105     -1.425167      5.066654
  N      -7.889610     -1.344963      4.773517
  C      -8.632333     -0.509009      5.559510
  C     -10.012462     -0.360862      5.280204
  C     -10.781222      0.505481      6.027488
  C     -10.200701      1.254311      7.076653
  C      -8.860620      1.120500      7.377347
  C      -8.042923      0.229974      6.636217
  H      -4.338146      4.869316      6.866200
  H      -3.955491      3.313505      7.636314
  H      -4.798026      2.172484      5.407503
  H      -6.467697      4.693697      5.898492
  H      -7.263236      0.659142      2.411251
  H     -11.381668      2.643926      2.800817
  H     -12.338377      4.425814      4.270384
  H     -10.894246      5.576642      5.940733
  H      -8.512116      4.987481      6.154327
  H       1.442651     -0.060739      4.799520
  H       0.078057      0.429678      3.781056
  H       0.093268     -1.552431      6.143948
  H      -2.150710     -2.102008      5.576242
  H      -3.379414      2.556104      3.262424
  H      -5.597592     -0.540153      0.724951
  H      -5.689156     -3.040411      0.682416
  H      -4.274463     -4.366923      2.242645
  H      -2.785739     -3.242451      3.853368
  H      -3.101638     -0.618201      7.792735
  H      -3.877672      0.045696      6.363687
  H      -4.358243      1.335390      9.114556
  H      -6.622131      1.114276      8.731907
  H      -5.997055     -2.076351      4.431399
  H     -10.428899     -0.933094      4.450782
  H     -11.841658      0.627670      5.802425
  H     -10.817783      1.949306      7.647631
  H      -8.434351      1.718818      8.181763
  N      -1.012362      3.236017      4.109089
  N      -1.466514      4.200114      3.395624
  H      -2.337941      4.677724      3.676117
  H      -0.982978      4.514651      2.552941
93
Coordinates from ORCA-job orca E -6255.283778508800
  N      -2.669665      3.909320      6.032914
  Mo     -1.595184      2.219037      5.612105
  N      -2.417249      1.294251      7.223234
  C      -1.702800      1.577263      8.466209
  C      -1.193337      3.014211      8.492559
  N      -0.444163      3.306511      7.234414
  C      -0.491501      4.736511      6.835187
  C      -1.930796      5.104549      6.471031
  C       0.972703      2.841616      7.334843
  C       1.333395      2.178955      6.018800
  N       0.197948      1.349653      5.716587
  H      -1.919587      5.892250      5.698518
  H      -2.433835      5.544782      7.347006
  H       0.172958      4.836846      5.967727
  H      -0.102568      5.380616      7.643151
  H       2.257024      1.585329      6.124314
  H       1.508095      2.934950      5.221867
  H       1.024854      2.092169      8.134592
  H       1.628399      3.684666      7.599473
  H      -2.321425      1.417121      9.365738
  H      -0.842352      0.878510      8.549378
  H      -2.041210      3.704820      8.559461
  H      -0.543233      3.191567      9.364673
  C      -4.004016      3.838383      6.663976
  C      -5.020750      3.169123      5.799206
  C      -6.211027      3.711189      5.493966
  C      -7.196234      3.051901      4.630474
  N      -6.765810      2.043601      3.870983
  C      -7.651592      1.476376      3.021770
  N      -8.918859      1.803039      2.839150
  C      -9.398844      2.803165      3.634355
  C     -10.763952      3.167893      3.529142
  C     -11.283205      4.150499      4.344895
  C     -10.463291      4.807211      5.293363
  C      -9.127852      4.480895      5.408990
  C      -8.562176      3.478432      4.581499
  C       0.371373      0.205279      4.823867
  C      -0.416711     -0.939504      5.394032
  C      -1.697380     -1.228040      5.104188
  C      -2.553527     -0.506410      4.166720
  N      -2.598434      0.846815      4.181615
  C      -3.389373      1.468815      3.236215
  N      -4.136197      0.893070      2.336862
  C      -4.168486     -0.474077      2.333276
  C      -4.999356     -1.139856      1.405490
  C      -5.039551     -2.519681      1.386169
  C      -4.239164     -3.274348      2.274774
  C      -3.410330     -2.646519      3.182712
  C      -3.370636     -1.230716      3.244994
  C      -3.496852      0.323603      7.352586
  C      -4.638944      0.795892      8.205103
  C      -5.964966      0.662013      7.989324
  C      -6.641402      0.005075      6.872346
  N      -5.943524     -0.816635      6.080135
  C      -6.605890     -1.426168      5.068630
  N      -7.889292     -1.345406      4.775121
  C      -8.631987     -0.509602      5.561211
  C     -10.011977     -0.360788      5.281543
  C     -10.780709      0.505407      6.029009
  C     -10.200286      1.253473      7.078786
  C      -8.860293      1.119149      7.379745
  C      -8.042681      0.228769      6.638395
  H      -4.338109      4.869863      6.867967
  H      -3.954597      3.314803      7.639382
  H      -4.797294      2.171060      5.412952
  H      -6.467620      4.693111      5.898490
  H      -7.260390      0.655219      2.414513
  H     -11.378651      2.641666      2.797821
  H     -12.336318      4.425183      4.264740
  H     -10.893699      5.576728      5.935934
  H      -8.512016      4.986778      6.152750
  H       1.440653     -0.060936      4.798025
  H       0.075462      0.431506      3.781333
  H       0.091137     -1.552921      6.142641
  H      -2.153470     -2.101246      5.575624
  H      -3.381823      2.558385      3.265324
  H      -5.597781     -0.535733      0.722854
  H      -5.689560     -3.035819      0.678440
  H      -4.276237     -4.363714      2.238665
  H      -2.788156     -3.240612      3.851107
  H      -3.100603     -0.617830      7.793653
  H      -3.877699      0.045273      6.365013
  H      -4.357788      1.334611      9.116136
  H      -6.621800      1.112308      8.734670
  H      -5.996881     -2.077178      4.433165
  H     -10.428249     -0.932563      4.451716
  H     -11.841033      0.628079      5.803670
  H     -10.817257      1.948309      7.650068
  H      -8.434279      1.717003      8.184636
  N      -1.012793      3.235439      4.109400
  N      -1.464278      4.198585      3.393000
  H      -2.335639      4.678080      3.670125
  H      -0.979500      4.509578      2.549705
93
Coordinates from ORCA-job orca E -6255.283780711134
  N      -2.670161      3.909803      6.033820
  Mo     -1.595272      2.220233      5.611932
  N      -2.418191      1.295216      7.222455
  C      -1.703478      1.577772      8.465454
  C      -1.193591      3.014482      8.492189
  N      -0.444130      3.306815      7.234044
  C      -0.491220      4.736939      6.835458
  C      -1.930346      5.105230      6.470112
  C       0.972622      2.841602      7.335014
  C       1.333378      2.177783      6.019555
  N       0.197441      1.349201      5.717381
  H      -1.918342      5.891261      5.695961
  H      -2.433376      5.547412      7.345074
  H       0.173940      4.837727      5.968595
  H      -0.103161      5.380671      7.644137
  H       2.256596      1.583661      6.125879
  H       1.508829      2.933313      5.222317
  H       1.024430      2.092636      8.135244
  H       1.628587      3.684548      7.599232
  H      -2.322059      1.417918      9.365080
  H      -0.843455      0.878481      8.548461
  H      -2.041295      3.705284      8.558957
  H      -0.543336      3.191696      9.364192
  C      -4.003748      3.839295      6.666520
  C      -5.020334      3.168382      5.802859
  C      -6.210584      3.709684      5.496141
  C      -7.195000      3.049428      4.632469
  N      -6.764213      2.039900      3.874813
  C      -7.649149      1.472505      3.024835
  N      -8.915942      1.799759      2.840045
  C      -9.396458      2.800924      3.633610
  C     -10.761232      3.166300      3.526220
  C     -11.280962      4.150234      4.340026
  C     -10.461870      4.807676      5.288732
  C      -9.126804      4.480667      5.406531
  C      -8.560639      3.476767      4.581089
  C       0.370095      0.205452      4.823448
  C      -0.418469     -0.939116      5.393126
  C      -1.699172     -1.227234      5.103121
  C      -2.555059     -0.504823      4.166013
  N      -2.599172      0.848401      4.181346
  C      -3.389837      1.471205      3.236346
  N      -4.136868      0.896208      2.336639
  C      -4.169833     -0.470901      2.332509
  C      -5.000933     -1.135928      1.404355
  C      -5.041991     -2.515719      1.384648
  C      -4.242178     -3.271140      2.273154
  C      -3.413056     -2.644085      3.181342
  C      -3.372534     -1.228329      3.244057
  C      -3.497351      0.324084      7.352024
  C      -4.638951      0.795369      8.205543
  C      -5.965065      0.660528      7.991134
  C      -6.641617      0.003172      6.874385
  N      -5.943714     -0.819129      6.082802
  C      -6.606146     -1.428864      5.071377
  N      -7.889509     -1.348050      4.777833
  C      -8.632185     -0.511821      5.563417
  C     -10.012149     -0.362852      5.283709
  C     -10.780658      0.503961      6.030688
  C     -10.200061      1.252633      7.079935
  C      -8.860049      1.118257      7.380880
  C      -8.042759      0.227127      6.640118
  H      -4.338160      4.870941      6.869178
  H      -3.953445      3.317178      7.642644
  H      -4.795704      2.170069      5.417982
  H      -6.467868      4.691821      5.899662
  H      -7.257699      0.650533      2.418866
  H     -11.375278      2.639496      2.794762
  H     -12.333795      4.425467      4.258113
  H     -10.892642      5.578276      5.929760
  H      -8.511674      4.987050      6.150535
  H       1.439301     -0.060964      4.797018
  H       0.073919      0.433047      3.781293
  H       0.089165     -1.552823      6.141644
  H      -2.155441     -2.100258      5.574720
  H      -3.382126      2.560737      3.266281
  H      -5.598920     -0.531355      0.721733
  H      -5.692182     -3.031272      0.676662
  H      -4.280012     -4.360471      2.236729
  H      -2.791344     -3.238785      3.849629
  H      -3.100221     -0.617350      7.792341
  H      -3.878488      0.045884      6.364515
  H      -4.357136      1.333809      9.116546
  H      -6.621587      1.110196      8.737126
  H      -5.997201     -2.080080      4.436052
  H     -10.428515     -0.935019      4.454195
  H     -11.840963      0.626696      5.805272
  H     -10.816840      1.947916      7.650880
  H      -8.433788      1.716694      8.185205
  N      -1.012631      3.236265      4.109541
  N      -1.462006      4.198971      3.391140
  H      -2.333039      4.680230      3.665890
  H      -0.975916      4.507320      2.547632
93
Coordinates from ORCA-job orca E -6255.283783645438
  N      -2.669078      3.911300      6.033300
  Mo     -1.594254      2.221631      5.611673
  N      -2.419494      1.296723      7.221205
  C      -1.704903      1.578683      8.464501
  C      -1.194198      3.015018      8.491942
  N      -0.443745      3.307128      7.234162
  C      -0.489756      4.737445      6.836079
  C      -1.928330      5.106516      6.469005
  C       0.972748      2.841109      7.336504
  C       1.334046      2.176170      6.021672
  N       0.197669      1.348408      5.719030
  H      -1.915048      5.891376      5.693712
  H      -2.431768      5.550176      7.342950
  H       0.176535      4.838135      5.970065
  H      -0.102440      5.380724      7.645466
  H       2.256636      1.581244      6.129170
  H       1.511004      2.931180      5.224251
  H       1.023469      2.092244      8.136907
  H       1.628933      3.683745      7.601041
  H      -2.323734      1.419155      9.364022
  H      -0.845510      0.878612      8.547423
  H      -2.041724      3.706098      8.558057
  H      -0.544254      3.192173      9.364140
  C      -4.002498      3.841831      6.666549
  C      -5.019034      3.168960      5.804276
  C      -6.209322      3.709466      5.496238
  C      -7.193637      3.047838      4.633545
  N      -6.763406      2.035955      3.878696
  C      -7.648422      1.467214      3.029762
  N      -8.915001      1.794754      2.843826
  C      -9.395093      2.798110      3.634833
  C     -10.759741      3.163727      3.526533
  C     -11.279099      4.150010      4.337679
  C     -10.459699      4.809709      5.284584
  C      -9.124788      4.482417      5.403292
  C      -8.558999      3.476012      4.580623
  C       0.369489      0.205388      4.823897
  C      -0.420260     -0.938866      5.392372
  C      -1.700985     -1.226083      5.101580
  C      -2.556253     -0.502609      4.164844
  N      -2.599074      0.850661      4.180585
  C      -3.389151      1.474554      3.235884
  N      -4.136720      0.900603      2.335904
  C      -4.171117     -0.466469      2.331449
  C      -5.002890     -1.130434      1.403131
  C      -5.045462     -2.510190      1.383121
  C      -4.246462     -3.266648      2.271480
  C      -3.416680     -2.640647      3.179798
  C      -3.374629     -1.224968      3.242804
  C      -3.498668      0.325540      7.350535
  C      -4.639924      0.795791      8.204908
  C      -5.966116      0.659341      7.992023
  C      -6.642522      0.000307      6.876057
  N      -5.944297     -0.822873      6.085753
  C      -6.606617     -1.434045      5.074995
  N      -7.890006     -1.354108      4.781546
  C      -8.633015     -0.517082      5.565963
  C     -10.013033     -0.368814      5.286185
  C     -10.781521      0.499181      6.031840
  C     -10.200923      1.249839      7.079651
  C      -8.860847      1.116172      7.380653
  C      -8.043652      0.223720      6.641389
  H      -4.337058      4.873914      6.866821
  H      -3.952209      3.322126      7.643962
  H      -4.793603      2.170340      5.421024
  H      -6.466980      4.692018      5.898469
  H      -7.257558      0.643456      2.425869
  H     -11.373975      2.635141      2.796513
  H     -12.331829      4.425426      4.255061
  H     -10.890116      5.582271      5.923483
  H      -8.509557      4.990570      6.146000
  H       1.438516     -0.061806      4.797564
  H       0.073857      0.434432      3.781910
  H       0.086576     -1.553397      6.140760
  H      -2.157625     -2.099162      5.572726
  H      -3.380449      2.564071      3.266250
  H      -5.600228     -0.525138      0.720579
  H      -5.696174     -3.024907      0.675007
  H      -4.285480     -4.355929      2.234799
  H      -2.795680     -3.236227      3.847964
  H      -3.100970     -0.615993      7.790210
  H      -3.879769      0.047660      6.362936
  H      -4.357698      1.334731      9.115484
  H      -6.622522      1.108595      8.738356
  H      -5.997395     -2.085495      4.440161
  H     -10.429441     -0.942294      4.457597
  H     -11.841874      0.621326      5.806304
  H     -10.817742      1.946062      7.649414
  H      -8.434193      1.716255      8.183549
  N      -1.009974      3.236923      4.109936
  N      -1.457445      4.199264      3.389676
  H      -2.328239      4.682015      3.662270
  H      -0.969875      4.505329      2.546211
93
Coordinates from ORCA-job orca E -6255.283785628693
  N      -2.667258      3.913419      6.032087
  Mo     -1.592733      2.223156      5.611132
  N      -2.420746      1.298223      7.219422
  C      -1.706322      1.579194      8.463131
  C      -1.194633      3.015160      8.491690
  N      -0.443139      3.307382      7.234462
  C      -0.487963      4.738008      6.837143
  C      -1.925954      5.108012      6.468868
  C       0.973096      2.840485      7.338030
  C       1.334892      2.174842      6.023640
  N       0.198255      1.347610      5.720732
  H      -1.911635      5.892859      5.693576
  H      -2.429937      5.551817      7.342410
  H       0.179295      4.838640      5.971850
  H      -0.100988      5.380626      7.647206
  H       2.256995      1.579260      6.132027
  H       1.513162      2.929395      5.226080
  H       1.022636      2.091384      8.138290
  H       1.629439      3.682753      7.603225
  H      -2.325477      1.419663      9.362425
  H      -0.847573      0.878287      8.545712
  H      -2.042013      3.706480      8.557312
  H      -0.545171      3.192045      9.364257
  C      -4.000864      3.844886      6.665123
  C      -5.017390      3.169929      5.804451
  C      -6.207934      3.709489      5.495665
  C      -7.192572      3.046441      4.634559
  N      -6.763107      2.032407      3.882139
  C      -7.648559      1.462155      3.034765
  N      -8.915123      1.789702      2.848472
  C      -9.394479      2.795241      3.637096
  C     -10.759103      3.160881      3.528544
  C     -11.277832      4.149497      4.337209
  C     -10.457698      4.811728      5.281730
  C      -9.122803      4.484417      5.400643
  C      -8.557690      3.475414      4.580679
  C       0.369390      0.204923      4.825191
  C      -0.421870     -0.938962      5.392251
  C      -1.702557     -1.225018      5.100180
  C      -2.556838     -0.500523      4.163528
  N      -2.597897      0.852843      4.179156
  C      -3.387036      1.477702      3.234363
  N      -4.135413      0.904738      2.334379
  C      -4.171699     -0.462305      2.330078
  C      -5.004292     -1.125247      1.401794
  C      -5.048637     -2.504967      1.381758
  C      -4.250564     -3.262405      2.270093
  C      -3.420042     -2.637404      3.178448
  C      -3.376228     -1.221790      3.241480
  C      -3.500590      0.327712      7.348213
  C      -4.641450      0.797489      8.203297
  C      -5.967706      0.659440      7.991848
  C      -6.643931     -0.001905      6.877064
  N      -5.945351     -0.826210      6.088372
  C      -6.607588     -1.439712      5.078852
  N      -7.891142     -1.361439      4.785890
  C      -8.634542     -0.523242      5.568752
  C     -10.014741     -0.376406      5.289166
  C     -10.783234      0.493273      6.032893
  C     -10.202558      1.247104      7.078361
  C      -8.862343      1.114723      7.379266
  C      -8.045179      0.220453      6.642139
  H      -4.335646      4.877438      6.862726
  H      -3.950961      3.327895      7.644028
  H      -4.791415      2.171091      5.422384
  H      -6.465791      4.692470      5.896704
  H      -7.258480      0.636720      2.432681
  H     -11.373803      2.630365      2.800314
  H     -12.330554      4.424901      4.254459
  H     -10.887513      5.586315      5.918578
  H      -8.507153      4.994707      6.141530
  H       1.438168     -0.063458      4.799602
  H       0.074905      0.434728      3.783026
  H       0.083745     -1.554490      6.140644
  H      -2.159824     -2.098241      5.570469
  H      -3.377011      2.567213      3.264677
  H      -5.600808     -0.519185      0.719199
  H      -5.699964     -3.018867      0.673620
  H      -4.290856     -4.351638      2.233354
  H      -2.799886     -3.233900      3.846585
  H      -3.103014     -0.614226      7.787209
  H      -3.881726      0.050578      6.360443
  H      -4.358940      1.337629      9.113054
  H      -6.624090      1.108601      8.738248
  H      -5.998014     -2.091727      4.444913
  H     -10.431335     -0.952034      4.462167
  H     -11.843733      0.614306      5.807415
  H     -10.819492      1.944724      7.646299
  H      -8.435112      1.717205      8.180065
  N      -1.006142      3.237735      4.110344
  N      -1.451794      4.200123      3.388799
  H      -2.322202      4.684252      3.659967
  H      -0.962575      4.504846      2.545826
93
Coordinates from ORCA-job orca E -6255.283788154029
  N      -2.664377      3.916071      6.030008
  Mo     -1.590705      2.224528      5.610732
  N      -2.422006      1.300049      7.217841
  C      -1.707886      1.580024      8.462021
  C      -1.194941      3.015571      8.491595
  N      -0.442131      3.307615      7.235122
  C      -0.485388      4.738477      6.838158
  C      -1.922692      5.109741      6.468836
  C       0.973738      2.839459      7.339958
  C       1.335849      2.172849      6.026112
  N       0.198854      1.346021      5.723278
  H      -1.907243      5.895294      5.694258
  H      -2.427297      5.553040      7.342279
  H       0.182751      4.838664      5.973479
  H      -0.098353      5.380497      7.648656
  H       2.257453      1.576588      6.135372
  H       1.515341      2.926680      5.228160
  H       1.021856      2.090322      8.140263
  H       1.630417      3.681289      7.605620
  H      -2.327530      1.420440      9.360958
  H      -0.849742      0.878340      8.544393
  H      -2.041982      3.707389      8.556648
  H      -0.546211      3.191919      9.364793
  C      -3.998671      3.848821      6.661792
  C      -5.015174      3.171527      5.802875
  C      -6.206049      3.710044      5.493482
  C      -7.191431      3.045161      4.634800
  N      -6.762965      2.028800      3.884906
  C      -7.649398      1.456222      3.040203
  N      -8.916244      1.783182      2.854554
  C      -9.394521      2.791210      3.640591
  C     -10.759318      3.156381      3.532661
  C     -11.277085      4.147583      4.338756
  C     -10.455676      4.813065      5.279878
  C      -9.120588      4.486236      5.398102
  C      -8.556482      3.474427      4.580899
  C       0.369259      0.203605      4.827554
  C      -0.424183     -0.939722      5.392776
  C      -1.704911     -1.223905      5.099016
  C      -2.557557     -0.498027      4.162106
  N      -2.596602      0.855440      4.177753
  C      -3.384334      1.481507      3.232599
  N      -4.133324      0.909790      2.332316
  C      -4.171757     -0.457226      2.327999
  C      -5.004942     -1.118851      1.399348
  C      -5.051244     -2.498514      1.379027
  C      -4.254539     -3.257203      2.267491
  C      -3.423540     -2.633490      3.176320
  C      -3.377761     -1.217949      3.239639
  C      -3.503020      0.330815      7.345948
  C      -4.643641      0.800951      8.201207
  C      -5.969911      0.660987      7.991043
  C      -6.645884     -0.003502      6.877989
  N      -5.946837     -0.829030      6.091097
  C      -6.608897     -1.445664      5.083312
  N      -7.892705     -1.369662      4.790959
  C      -8.636632     -0.530163      5.572031
  C     -10.017097     -0.385421      5.292721
  C     -10.785838      0.486040      6.034143
  C     -10.205247      1.243721      7.076858
  C      -8.864852      1.113189      7.377653
  C      -8.047417      0.217092      6.642987
  H      -4.333570      4.881978      6.856146
  H      -3.949723      3.334995      7.642466
  H      -4.789091      2.172279      5.422241
  H      -6.463810      4.693751      5.892820
  H      -7.260310      0.628913      2.440066
  H     -11.374877      2.623399      2.806964
  H     -12.329956      4.422597      4.256599
  H     -10.884624      5.589852      5.914627
  H      -8.504090      4.999336      6.136333
  H       1.437649     -0.066593      4.803213
  H       0.076538      0.434004      3.784985
  H       0.079689     -1.556693      6.141155
  H      -2.163430     -2.097228      5.567906
  H      -3.372586      2.571020      3.262831
  H      -5.600244     -0.511753      0.716609
  H      -5.703007     -3.011365      0.670529
  H      -4.296194     -4.346374      2.230488
  H      -2.804546     -3.231091      3.844545
  H      -3.106385     -0.611737      7.784514
  H      -3.884151      0.054444      6.357972
  H      -4.361136      1.343400      9.109563
  H      -6.626428      1.110711      8.736987
  H      -5.998759     -2.098189      4.450421
  H     -10.433809     -0.963770      4.467689
  H     -11.846544      0.605499      5.808785
  H     -10.822499      1.942857      7.642593
  H      -8.437225      1.718463      8.176142
  N      -1.000785      3.237915      4.110986
  N      -1.444021      4.200541      3.388091
  H      -2.313954      4.686214      3.657867
  H      -0.952867      4.504126      2.545863
93
Coordinates from ORCA-job orca E -6255.283790727776
  N      -2.660882      3.919063      6.027339
  Mo     -1.588502      2.225765      5.610367
  N      -2.423317      1.302247      7.216443
  C      -1.709437      1.581099      8.461053
  C      -1.195014      3.016197      8.491510
  N      -0.440786      3.307864      7.235907
  C      -0.482335      4.738837      6.838919
  C      -1.918972      5.111546      6.468962
  C       0.974629      2.838218      7.341860
  C       1.336680      2.170083      6.028823
  N       0.199140      1.343579      5.726721
  H      -1.902506      5.898530      5.695820
  H      -2.424119      5.553656      7.342725
  H       0.186418      4.838349      5.974628
  H      -0.094875      5.380381      7.649589
  H       2.257810      1.573199      6.138945
  H       1.517045      2.922794      5.230036
  H       1.021316      2.089576      8.142694
  H       1.631923      3.679609      7.607343
  H      -2.329629      1.421400      9.359573
  H      -0.851841      0.878711      8.543269
  H      -2.041478      3.708786      8.556115
  H      -0.547108      3.191598      9.365518
  C      -3.996139      3.853292      6.657177
  C      -5.012499      3.173207      5.800289
  C      -6.203824      3.710523      5.490493
  C      -7.190174      3.043346      4.634857
  N      -6.762601      2.024899      3.887237
  C      -7.650224      1.449632      3.045646
  N      -8.917535      1.775545      2.861243
  C      -9.394764      2.785910      3.644868
  C     -10.759853      3.150273      3.537990
  C     -11.276610      4.143973      4.341655
  C     -10.453782      4.812891      5.279077
  C      -9.118377      4.486877      5.396179
  C      -8.555325      3.472392      4.581568
  C       0.368732      0.201335      4.830997
  C      -0.427529     -0.941172      5.394108
  C      -1.708332     -1.222851      5.098258
  C      -2.558608     -0.495210      4.160626
  N      -2.595172      0.858341      4.176283
  C      -3.380846      1.485900      3.230401
  N      -4.130289      0.915702      2.329546
  C      -4.171202     -0.451278      2.325068
  C      -5.004709     -1.111264      1.395573
  C      -5.053225     -2.490841      1.374745
  C      -4.258417     -3.251078      2.263551
  C      -3.427236     -2.628985      3.173334
  C      -3.379266     -1.213526      3.237222
  C      -3.505966      0.334903      7.343866
  C      -4.646374      0.806400      8.198800
  C      -5.972618      0.664262      7.989893
  C      -6.648337     -0.004101      6.879123
  N      -5.948675     -0.830860      6.094105
  C      -6.610409     -1.451109      5.088343
  N      -7.894568     -1.377966      4.796735
  C      -8.639157     -0.537178      5.575893
  C     -10.019970     -0.395125      5.296945
  C     -10.789251      0.478032      6.035824
  C     -10.208948      1.240041      7.075542
  C      -8.868316      1.111916      7.376175
  C      -8.050278      0.214147      6.644154
  H      -4.331236      4.887119      6.847732
  H      -3.948338      3.343088      7.639871
  H      -4.786625      2.173278      5.421442
  H      -6.461303      4.695230      5.887588
  H      -7.261971      0.620734      2.447168
  H     -11.376372      2.614714      2.815014
  H     -12.329709      4.418383      4.260411
  H     -10.881840      5.591763      5.911869
  H      -8.500886      5.002979      6.131477
  H       1.436602     -0.071208      4.808283
  H       0.078264      0.432223      3.787850
  H       0.074093     -1.559839      6.142588
  H      -2.168865     -2.095998      5.565504
  H      -3.367112      2.575405      3.260701
  H      -5.598313     -0.502860      0.712514
  H      -5.705200     -3.002388      0.665499
  H      -4.301602     -4.340174      2.226090
  H      -2.809766     -3.227897      3.841791
  H      -3.111151     -0.608552      7.782129
  H      -3.887214      0.059310      6.355692
  H      -4.363998      1.352195      9.105157
  H      -6.629329      1.115271      8.734893
  H      -5.999584     -2.104303      4.456783
  H     -10.436657     -0.976653      4.474146
  H     -11.850224      0.595492      5.810662
  H     -10.826730      1.940629      7.638907
  H      -8.440635      1.720231      8.172327
  N      -0.994349      3.237456      4.111742
  N      -1.433966      4.200580      3.387200
  H      -2.303170      4.688417      3.655322
  H      -0.940283      4.502921      2.546023
93
Coordinates from ORCA-job orca E -6255.283793295888
  N      -2.657397      3.921868      6.024614
  Mo     -1.586491      2.226727      5.610205
  N      -2.424478      1.304590      7.215570
  C      -1.710725      1.582405      8.460475
  C      -1.194887      3.017074      8.491503
  N      -0.439272      3.308117      7.236729
  C      -0.479234      4.739015      6.839215
  C      -1.915344      5.113131      6.469056
  C       0.975651      2.836942      7.343582
  C       1.337276      2.166616      6.031612
  N       0.198946      1.340501      5.730667
  H      -1.898119      5.901887      5.697702
  H      -2.420810      5.553735      7.343452
  H       0.189749      4.837630      5.974999
  H      -0.091123      5.380404      7.649703
  H       2.257928      1.569146      6.142621
  H       1.518146      2.917927      5.231635
  H       1.021164      2.089492      8.145575
  H       1.633840      3.677965      7.608020
  H      -2.331420      1.422634      9.358627
  H      -0.853545      0.879494      8.542668
  H      -2.040622      3.710596      8.555758
  H      -0.547749      3.191294      9.366352
  C      -3.993768      3.857591      6.652058
  C      -5.009700      3.174551      5.796955
  C      -6.201535      3.710595      5.486856
  C      -7.188826      3.040792      4.634410
  N      -6.761964      2.020463      3.888901
  C      -7.650797      1.442457      3.050423
  N      -8.918609      1.767134      2.867425
  C      -9.394968      2.779575      3.648879
  C     -10.760380      3.143029      3.543138
  C     -11.276183      4.139017      4.344596
  C     -10.452031      4.811134      5.278534
  C      -9.116296      4.486002      5.394455
  C      -8.554211      3.469176      4.582089
  C       0.367662      0.198378      4.834865
  C      -0.431845     -0.942979      5.395916
  C      -1.712776     -1.221804      5.097929
  C      -2.560231     -0.492114      4.159248
  N      -2.594272      0.861465      4.175204
  C      -3.377544      1.490788      3.228484
  N      -4.127084      0.922307      2.326662
  C      -4.170459     -0.444625      2.321675
  C      -5.003990     -1.102732      1.390876
  C      -5.054758     -2.482199      1.369264
  C      -4.262179     -3.244210      2.258526
  C      -3.431098     -2.623992      3.169663
  C      -3.380919     -1.208630      3.234448
  C      -3.508777      0.339252      7.342478
  C      -4.648998      0.812743      8.196703
  C      -5.975202      0.668452      7.989003
  C      -6.650760     -0.003833      6.880687
  N      -5.950479     -0.831780      6.097404
  C      -6.611836     -1.455514      5.093639
  N      -7.896316     -1.384995      4.802571
  C      -8.641554     -0.543148      5.580001
  C     -10.022719     -0.403774      5.301412
  C     -10.792749      0.470563      6.038094
  C     -10.212898      1.236398      7.075271
  C      -8.872004      1.110760      7.375693
  C      -8.053144      0.211909      6.645881
  H      -4.329203      4.892047      6.838691
  H      -3.947170      3.350995      7.636747
  H      -4.784172      2.173738      5.420280
  H      -6.458745      4.696415      5.881392
  H      -7.263198      0.612130      2.453497
  H     -11.377828      2.605042      2.822771
  H     -12.329515      4.412801      4.264271
  H     -10.879294      5.591824      5.909622
  H      -8.497827      5.004823      6.127010
  H       1.434944     -0.076694      4.813899
  H       0.079608      0.429896      3.791135
  H       0.067316     -1.563325      6.144642
  H      -2.175890     -2.094379      5.563682
  H      -3.361645      2.580269      3.259106
  H      -5.595630     -0.492867      0.707411
  H      -5.706717     -2.992271      0.658936
  H      -4.306972     -4.333217      2.220382
  H      -2.815333     -3.224297      3.838435
  H      -3.116197     -0.605192      7.780576
  H      -3.890215      0.064186      6.354164
  H      -4.366711      1.362241      9.100821
  H      -6.632044      1.121259      8.732804
  H      -6.000313     -2.109177      4.463228
  H     -10.439187     -0.988251      4.480599
  H     -11.853988      0.586033      5.813157
  H     -10.831304      1.937983      7.636708
  H      -8.444709      1.721757      8.169999
  N      -0.987760      3.236467      4.112663
  N      -1.422617      4.200326      3.386232
  H      -2.290925      4.690875      3.652223
  H      -0.926024      4.501007      2.546184
93
Coordinates from ORCA-job orca E -6255.283795294106
  N      -2.654799      3.923919      6.022376
  Mo     -1.585167      2.227345      5.610176
  N      -2.425445      1.306825      7.215275
  C      -1.711590      1.583807      8.460244
  C      -1.194652      3.018127      8.491479
  N      -0.437978      3.308453      7.237267
  C      -0.476844      4.739117      6.838902
  C      -1.912668      5.114223      6.468922
  C       0.976525      2.836124      7.344766
  C       1.337511      2.163075      6.034082
  N       0.198276      1.337479      5.734510
  H      -1.895120      5.904573      5.699181
  H      -2.418192      5.553428      7.344057
  H       0.191996      4.836811      5.974475
  H      -0.088125      5.380750      7.648915
  H       2.257680      1.565063      6.146061
  H       1.518654      2.912867      5.232731
  H       1.021442      2.090466      8.148448
  H       1.635682      3.676981      7.607335
  H      -2.332559      1.424115      9.358227
  H      -0.854708      0.880524      8.542446
  H      -2.039718      3.712475      8.555495
  H      -0.547999      3.191316      9.366929
  C      -3.992088      3.860850      6.647726
  C      -5.007413      3.175157      5.793959
  C      -6.199710      3.710166      5.483786
  C      -7.187689      3.037977      4.633958
  N      -6.761228      2.016285      3.890067
  C      -7.650939      1.436215      3.053851
  N      -8.919071      1.759971      2.871772
  C      -9.394962      2.773792      3.651735
  C     -10.760610      3.136558      3.546782
  C     -11.275763      4.134144      4.346682
  C     -10.450748      4.808467      5.278247
  C      -9.114787      4.483978      5.393371
  C      -8.553338      3.465599      4.582490
  C       0.366140      0.195445      4.838424
  C      -0.436402     -0.944637      5.397846
  C      -1.717397     -1.220996      5.097942
  C      -2.562153     -0.489413      4.158107
  N      -2.593862      0.864141      4.174413
  C      -3.374729      1.495195      3.226841
  N      -4.124232      0.928315      2.324017
  C      -4.169819     -0.438555      2.318447
  C      -5.003269     -1.094883      1.386297
  C      -5.056114     -2.474242      1.363927
  C      -4.265669     -3.237933      2.253653
  C      -3.434752     -2.619504      3.166122
  C      -3.382584     -1.204244      3.231818
  C      -3.510931      0.343016      7.341952
  C      -4.650965      0.818293      8.195500
  C      -5.977141      0.672198      7.988904
  C      -6.652591     -0.003318      6.882657
  N      -5.951660     -0.832063      6.100659
  C      -6.612526     -1.458231      5.098193
  N      -7.897215     -1.389668      4.807315
  C      -8.643097     -0.547283      5.583499
  C     -10.024505     -0.409950      5.305013
  C     -10.795370      0.464855      6.040216
  C     -10.216123      1.233239      7.075874
  C      -8.875023      1.109627      7.376215
  C      -8.055286      0.210398      6.647858
  H      -4.328007      4.895781      6.830935
  H      -3.946355      3.357341      7.634085
  H      -4.782216      2.173412      5.419495
  H      -6.456739      4.696946      5.876028
  H      -7.263649      0.604972      2.457986
  H     -11.378707      2.596862      2.828260
  H     -12.329249      4.407496      4.266926
  H     -10.877518      5.590353      5.908190
  H      -8.495630      5.004544      6.124102
  H       1.432904     -0.081748      4.818944
  H       0.080158      0.427794      3.794272
  H       0.060546     -1.566193      6.147040
  H      -2.183093     -2.092675      5.562786
  H      -3.356927      2.584638      3.258024
  H      -5.593052     -0.483689      0.702414
  H      -5.707983     -2.982938      0.652524
  H      -4.312004     -4.326853      2.214827
  H      -2.820565     -3.221055      3.835219
  H      -3.120205     -0.602254      7.779892
  H      -3.892583      0.068158      6.353580
  H      -4.368592      1.370826      9.097726
  H      -6.633991      1.126699      8.731668
  H      -6.000457     -2.112353      4.468778
  H     -10.440501     -0.996491      4.485431
  H     -11.856792      0.578783      5.815359
  H     -10.835143      1.935174      7.636189
  H      -8.448498      1.722470      8.169512
  N      -0.982308      3.235198      4.113515
  N      -1.411864      4.199917      3.385157
  H      -2.279259      4.693439      3.648508
  H      -0.912277      4.498452      2.546114
93
Coordinates from ORCA-job orca E -6255.283797357903
  N      -2.653379      3.924969      6.020935
  Mo     -1.584458      2.227698      5.610330
  N      -2.426033      1.308523      7.215420
  C      -1.711974      1.584989      8.460300
  C      -1.194476      3.019101      8.491534
  N      -0.437131      3.308866      7.237585
  C      -0.475549      4.739270      6.838385
  C      -1.911311      5.114762      6.468676
  C       0.977140      2.835984      7.345545
  C       1.337576      2.160183      6.036109
  N       0.197560      1.335112      5.737733
  H      -1.893827      5.906181      5.700017
  H      -2.416806      5.552930      7.344407
  H       0.193000      4.836238      5.973656
  H      -0.086511      5.381405      7.647851
  H       2.257296      1.561698      6.149098
  H       1.518991      2.908629      5.233527
  H       1.022088      2.092255      8.151012
  H       1.637025      3.676944      7.605955
  H      -2.332975      1.425470      9.358309
  H      -0.855263      0.881486      8.542457
  H      -2.039195      3.713883      8.555290
  H      -0.548058      3.191792      9.367269
  C      -3.991327      3.862580      6.644755
  C      -5.005970      3.174867      5.791654
  C      -6.198639      3.709122      5.481512
  C      -7.187053      3.035136      4.633484
  N      -6.760983      2.012267      3.890991
  C      -7.651264      1.431015      3.056093
  N      -8.919422      1.754565      2.874187
  C      -9.394958      2.769448      3.653009
  C     -10.760631      3.132150      3.548256
  C     -11.275255      4.130941      4.346991
  C     -10.449731      4.806463      5.277232
  C      -9.113753      4.482011      5.392146
  C      -8.552810      3.462489      4.582323
  C       0.364662      0.193324      4.840969
  C      -0.440212     -0.945699      5.399170
  C      -1.721207     -1.220374      5.097833
  C      -2.563977     -0.487294      4.157190
  N      -2.594043      0.866207      4.174067
  C      -3.373135      1.498754      3.226012
  N      -4.122507      0.933197      2.322275
  C      -4.169704     -0.433613      2.316017
  C      -5.003121     -1.088485      1.382787
  C      -5.057544     -2.467762      1.359695
  C      -4.268665     -3.232836      2.249638
  C      -3.437812     -2.615873      3.163127
  C      -3.384161     -1.200714      3.229675
  C      -3.512028      0.345438      7.342070
  C      -4.651884      0.821695      8.195269
  C      -5.978072      0.674481      7.989578
  C      -6.653489     -0.003084      6.884646
  N      -5.952129     -0.832513      6.103632
  C      -6.612681     -1.460195      5.101968
  N      -7.897420     -1.392534      4.810938
  C      -8.643727     -0.549827      5.586269
  C     -10.025264     -0.413645      5.307766
  C     -10.796719      0.461257      6.042181
  C     -10.217921      1.230969      7.077127
  C      -8.876679      1.108615      7.377424
  C      -8.056346      0.209363      6.649814
  H      -4.327821      4.897782      6.825452
  H      -3.946131      3.361282      7.632287
  H      -4.780895      2.172396      5.419084
  H      -6.455636      4.696555      5.872083
  H      -7.264330      0.598829      2.461304
  H     -11.379174      2.591476      2.830858
  H     -12.328743      4.404310      4.267317
  H     -10.876137      5.589218      5.906341
  H      -8.494135      5.003381      6.121912
  H       1.431062     -0.085292      4.822451
  H       0.080119      0.426805      3.796665
  H       0.055138     -1.567982      6.148820
  H      -2.188838     -2.091257      5.562215
  H      -3.353804      2.588156      3.257807
  H      -5.591574     -0.476255      0.698686
  H      -5.709380     -2.975350      0.647469
  H      -4.316217     -4.321681      2.210149
  H      -2.824752     -3.218396      3.832384
  H      -3.122225     -0.600282      7.779860
  H      -3.893787      0.070512      6.353696
  H      -4.369220      1.375984      9.096329
  H      -6.634789      1.130099      8.731775
  H      -6.000302     -2.114544      4.473085
  H     -10.440798     -1.001336      4.488768
  H     -11.858239      0.574286      5.817334
  H     -10.837323      1.932900      7.637017
  H      -8.450872      1.722537      8.170274
  N      -0.978382      3.234064      4.114369
  N      -1.402866      4.199670      3.384302
  H      -2.269520      4.695981      3.644662
  H      -0.900559      4.495714      2.545994
93
Coordinates from ORCA-job orca E -6255.283798290448
  N      -2.652805      3.925311      6.019974
  Mo     -1.584183      2.227874      5.610586
  N      -2.426480      1.309876      7.215845
  C      -1.712141      1.586088      8.460536
  C      -1.194423      3.020085      8.491608
  N      -0.436728      3.309416      7.237685
  C      -0.475140      4.739600      6.837782
  C      -1.910933      5.114992      6.468175
  C       0.977475      2.836473      7.346064
  C       1.337533      2.157981      6.037855
  N       0.196935      1.333354      5.740607
  H      -1.893685      5.906890      5.699998
  H      -2.416470      5.552587      7.344207
  H       0.193209      4.836049      5.972839
  H      -0.086094      5.382326      7.646773
  H       2.256826      1.559061      6.151962
  H       1.519405      2.905157      5.234148
  H       1.022853      2.094621      8.153246
  H       1.637767      3.677783      7.604277
  H      -2.332986      1.426846      9.358720
  H      -0.855563      0.882396      8.542548
  H      -2.039094      3.714952      8.555010
  H      -0.548071      3.192868      9.367362
  C      -3.991161      3.863249      6.642871
  C      -5.005278      3.174093      5.790164
  C      -6.198174      3.707931      5.480103
  C      -7.186871      3.032843      4.633180
  N      -6.761201      2.008979      3.891854
  C      -7.651815      1.427141      3.057652
  N      -8.919811      1.750994      2.875396
  C      -9.395052      2.766688      3.653362
  C     -10.760641      3.129648      3.548490
  C     -11.274883      4.129272      4.346421
  C     -10.449088      4.805362      5.276015
  C      -9.113189      4.480656      5.391021
  C      -8.552612      3.460333      4.581928
  C       0.363302      0.191995      4.842888
  C      -0.443237     -0.946325      5.400015
  C      -1.724134     -1.220022      5.097474
  C      -2.565542     -0.485852      4.156352
  N      -2.594379      0.867606      4.173781
  C      -3.372087      1.501372      3.225385
  N      -4.121424      0.936889      2.320961
  C      -4.169884     -0.429873      2.314106
  C      -5.003337     -1.083590      1.380089
  C      -5.058988     -2.462812      1.356392
  C      -4.271250     -3.228992      2.246405
  C      -3.440368     -2.613185      3.160632
  C      -3.385585     -1.198115      3.227880
  C      -3.512462      0.346840      7.342594
  C      -4.652169      0.823167      8.195856
  C      -5.978391      0.675257      7.990920
  C      -6.653752     -0.003543      6.886708
  N      -5.952043     -0.833355      6.106358
  C      -6.612330     -1.461733      5.104957
  N      -7.897050     -1.394496      4.813710
  C      -8.643693     -0.551625      5.588464
  C     -10.025240     -0.415888      5.309734
  C     -10.797039      0.459094      6.043663
  C     -10.218559      1.229413      7.078343
  C      -8.877268      1.107651      7.378765
  C      -8.056620      0.208330      6.651648
  H      -4.328168      4.898607      6.821774
  H      -3.946244      3.363539      7.631221
  H      -4.780205      2.171091      5.419077
  H      -6.455135      4.695781      5.869575
  H      -7.265222      0.594181      2.463720
  H     -11.379473      2.588483      2.831710
  H     -12.328307      4.402848      4.266603
  H     -10.875249      5.588722      5.904536
  H      -8.493287      5.002296      6.120352
  H       1.429460     -0.087550      4.824876
  H       0.079701      0.426788      3.798616
  H       0.050990     -1.569044      6.150050
  H      -2.193018     -2.090408      5.561524
  H      -3.351717      2.590740      3.257859
  H      -5.590840     -0.470571      0.695879
  H      -5.710856     -2.969535      0.643579
  H      -4.319761     -4.317775      2.206339
  H      -2.828134     -3.216475      3.829959
  H      -3.122652     -0.598963      7.780237
  H      -3.894210      0.071717      6.354246
  H      -4.369155      1.378151      9.096383
  H      -6.634950      1.131304      8.732988
  H      -5.999828     -2.116435      4.476551
  H     -10.440372     -1.004112      4.490908
  H     -11.858568      0.571742      5.818668
  H     -10.838156      1.931321      7.638044
  H      -8.451963      1.722184      8.171415
  N      -0.975529      3.232942      4.115161
  N      -1.395250      4.199381      3.383500
  H      -2.261367      4.698251      3.640506
  H      -0.890417      4.492645      2.545721
93
Coordinates from ORCA-job orca E -6255.283798609395
  N      -2.652527      3.925269      6.019266
  Mo     -1.583944      2.227970      5.611000
  N      -2.426759      1.310884      7.216418
  C      -1.712190      1.587031      8.460933
  C      -1.194471      3.020983      8.491798
  N      -0.436566      3.310010      7.237824
  C      -0.475188      4.740056      6.837423
  C      -1.911012      5.115094      6.467632
  C       0.977705      2.837280      7.346620
  C       1.337560      2.156338      6.039532
  N       0.196593      1.331956      5.743363
  H      -1.893976      5.907082      5.699538
  H      -2.416772      5.552426      7.343683
  H       0.193176      4.836207      5.972452
  H      -0.086373      5.383278      7.646122
  H       2.256491      1.557058      6.154770
  H       1.520025      2.902321      5.234807
  H       1.023647      2.097087      8.155302
  H       1.638099      3.679099      7.602850
  H      -2.332833      1.428045      9.359315
  H      -0.855696      0.883197      8.542735
  H      -2.039319      3.715693      8.554724
  H      -0.548201      3.194271      9.367485
  C      -3.991228      3.863305      6.641479
  C      -5.004964      3.173030      5.789055
  C      -6.198027      3.706517      5.478976
  C      -7.187017      3.030690      4.632938
  N      -6.761921      2.005700      3.892861
  C      -7.652837      1.423476      3.059226
  N      -8.920602      1.747899      2.876457
  C      -9.395363      2.764617      3.653385
  C     -10.760777      3.128122      3.548187
  C     -11.274551      4.128730      4.345177
  C     -10.448442      4.805332      5.274128
  C      -9.112693      4.480122      5.389393
  C      -8.552593      3.458772      4.581255
  C       0.362181      0.191341      4.844358
  C      -0.445566     -0.946683      5.400236
  C      -1.726348     -1.219749      5.096664
  C      -2.566887     -0.484654      4.155476
  N      -2.594925      0.868779      4.173681
  C      -3.371694      1.503633      3.225226
  N      -4.120929      0.940150      2.320105
  C      -4.170316     -0.426582      2.312508
  C      -5.003788     -1.079274      1.377807
  C      -5.060349     -2.458459      1.353392
  C      -4.273456     -3.225627      2.243297
  C      -3.442548     -2.610831      3.158183
  C      -3.386928     -1.195845      3.226198
  C      -3.512522      0.347598      7.343275
  C      -4.652136      0.823613      8.196745
  C      -5.978400      0.675341      7.992369
  C      -6.653707     -0.004265      6.888569
  N      -5.951868     -0.834645      6.108958
  C      -6.612129     -1.463830      5.108005
  N      -7.896815     -1.396798      4.816634
  C      -8.643599     -0.553471      5.590729
  C     -10.025150     -0.417994      5.311890
  C     -10.797002      0.457430      6.045236
  C     -10.218575      1.228472      7.079396
  C      -8.877252      1.107034      7.379890
  C      -8.056575      0.207283      6.653372
  H      -4.328654      4.898769      6.819029
  H      -3.946555      3.364792      7.630444
  H      -4.779763      2.169687      5.419120
  H      -6.454930      4.694694      5.867608
  H      -7.266825      0.589440      2.466432
  H     -11.379914      2.586540      2.831982
  H     -12.327856      4.402687      4.265109
  H     -10.874265      5.589466      5.901911
  H      -8.492497      5.002062      6.118259
  H       1.428146     -0.088965      4.826482
  H       0.079216      0.427653      3.800245
  H       0.047862     -1.569918      6.150374
  H      -2.195904     -2.090094      5.560117
  H      -3.350489      2.592975      3.258374
  H      -5.590610     -0.465556      0.693638
  H      -5.712242     -2.964411      0.640055
  H      -4.322668     -4.314354      2.202572
  H      -2.830947     -3.214822      3.827462
  H      -3.122242     -0.598035      7.780913
  H      -3.894131      0.072229      6.354949
  H      -4.368820      1.378827      9.097042
  H      -6.634831      1.131452      8.734504
  H      -5.999580     -2.118791      4.479904
  H     -10.440130     -1.006789      4.493395
  H     -11.858536      0.569856      5.820149
  H     -10.838175      1.930676      7.638724
  H      -8.452061      1.722241      8.172081
  N      -0.972971      3.231834      4.116075
  N      -1.388098      4.199067      3.382867
  H      -2.253812      4.700321      3.636293
  H      -0.880867      4.489387      2.545505
