92
Coordinates from ORCA-job orca E -6196.481406563967
  N      -2.830553      0.631898      5.065732
  Mo     -3.506188      2.511168      5.048774
  N      -5.116823      2.288066      6.158164
  C      -4.970046      2.420332      7.587511
  C      -3.636170      1.794026      8.002872
  N      -2.564437      2.283193      7.120372
  C      -1.508049      1.276926      6.990583
  C      -2.027791      0.103362      6.144809
  C      -2.038758      3.575725      7.597927
  C      -1.992260      4.556853      6.406569
  N      -3.203214      4.347960      5.656957
  H      -1.162801     -0.456962      5.758724
  H      -2.608440     -0.598100      6.766047
  H      -0.670386      1.738947      6.458960
  H      -1.164591      0.927318      7.973897
  H      -1.888909      5.584389      6.773375
  H      -1.129402      4.323144      5.771118
  H      -2.723214      3.983387      8.346372
  H      -1.051858      3.459383      8.055644
  H      -5.781859      1.916721      8.131847
  H      -4.993801      3.483634      7.880571
  H      -3.730028      0.715039      7.871186
  H      -3.406541      2.001522      9.054627
  C      -2.626871     -0.020642      3.800302
  C      -3.579766     -1.212172      3.547668
  C      -4.595943     -0.943955      2.466752
  N      -4.587916      0.259118      1.887673
  C      -5.460619      0.474502      0.899924
  N      -6.313545     -0.364249      0.393179
  C      -6.377457     -1.593818      0.974533
  C      -7.302073     -2.529246      0.494037
  C      -7.385039     -3.774492      1.074181
  C      -6.549639     -4.116588      2.140284
  C      -5.629707     -3.220647      2.628114
  C      -5.514928     -1.938625      2.055759
  C      -4.232244      5.316890      5.856536
  C      -4.152068      6.496846      4.841103
  C      -4.314752      5.986215      3.450016
  N      -5.575398      5.779500      3.058078
  C      -5.773442      5.312787      1.833948
  N      -4.872257      5.006326      0.932072
  C      -3.569887      5.216811      1.285958
  C      -2.562965      4.942369      0.350823
  C      -1.244430      5.179113      0.667468
  C      -0.900348      5.680464      1.923910
  C      -1.866403      5.942588      2.865402
  C      -3.226034      5.719798      2.576281
  C      -6.430101      1.916254      5.707007
  C      -6.324945      0.685685      4.776266
  C      -7.308870      0.712340      3.657269
  N      -7.288528      1.828809      2.928960
  C      -8.141945      1.925098      1.911266
  N      -9.032539      1.054802      1.540636
  C      -9.084490     -0.101597      2.248250
  C     -10.022561     -1.078504      1.878182
  C     -10.096687     -2.259316      2.573384
  C      -9.238459     -2.500203      3.651856
  C      -8.314962     -1.562460      4.036972
  C      -8.213933     -0.333707      3.353487
  H      -2.810848      0.711490      3.011096
  H      -1.583571     -0.368859      3.706480
  H      -4.104680     -1.459415      4.475895
  H      -3.008130     -2.097431      3.256072
  H      -5.424100      1.462148      0.449706
  H      -7.934761     -2.237839     -0.328714
  H      -8.096511     -4.493667      0.700740
  H      -6.627345     -5.097531      2.582643
  H      -4.987083     -3.494962      3.449857
  H      -5.204311      4.831778      5.697625
  H      -4.195901      5.753498      6.866501
  H      -4.975679      7.176229      5.062905
  H      -3.205776      7.020175      4.964777
  H      -6.809704      5.166704      1.545123
  H      -2.856721      4.559758     -0.614820
  H      -0.472965      4.978659     -0.059371
  H       0.137357      5.862568      2.155502
  H      -1.579563      6.326851      3.831071
  H      -7.103365      1.688795      6.547259
  H      -6.894757      2.740133      5.139010
  H      -5.321054      0.779169      4.347728
  H      -6.398296     -0.233707      5.356727
  H      -8.082229      2.845724      1.338756
  H     -10.667186     -0.864280      1.041063
  H     -10.818312     -3.008977      2.289787
  H      -9.306476     -3.434092      4.187481
  H      -7.663055     -1.767584      4.872324
  N      -4.276114      2.727848      3.074651
  H      -3.614844      2.430078      2.358818
  H      -4.518377      3.691725      2.849683
  H      -5.122515      2.182022      2.919597
  N      -1.670593      2.839501      4.019363
  N      -0.446862      3.058390      3.333089
92
Coordinates from ORCA-job orca E -6196.547422280378
  N      -2.805048      0.626746      4.992842
  Mo     -3.490766      2.514122      5.014340
  N      -5.098625      2.265672      6.133471
  C      -4.937783      2.373604      7.570013
  C      -3.599268      1.743060      7.964055
  N      -2.528936      2.252721      7.077272
  C      -1.465095      1.250352      6.919775
  C      -1.986808      0.092517      6.061941
  C      -1.998381      3.543536      7.573344
  C      -1.962140      4.547085      6.402165
  N      -3.183437      4.352393      5.659162
  H      -1.123422     -0.461311      5.658678
  H      -2.558823     -0.619659      6.684351
  H      -0.633109      1.726833      6.388585
  H      -1.110359      0.885680      7.897020
  H      -1.856924      5.570329      6.789752
  H      -1.102777      4.327903      5.753733
  H      -2.678766      3.935980      8.337292
  H      -1.005307      3.417422      8.022721
  H      -5.745993      1.858984      8.112786
  H      -4.959319      3.433666      7.885352
  H      -3.690758      0.663492      7.814322
  H      -3.360219      1.932869      9.020494
  C      -2.607142     -0.037762      3.719554
  C      -3.559970     -1.246823      3.522371
  C      -4.632395     -1.064740      2.471265
  N      -4.700003      0.097995      1.821540
  C      -5.637996      0.229719      0.866666
  N      -6.493846     -0.671110      0.457019
  C      -6.477881     -1.865722      1.117393
  C      -7.401448     -2.861379      0.754412
  C      -7.411306     -4.070136      1.419609
  C      -6.498292     -4.319735      2.455495
  C      -5.577725     -3.363684      2.828335
  C      -5.540450     -2.114665      2.168336
  C      -4.223573      5.318668      5.889536
  C      -4.158021      6.536569      4.910231
  C      -4.319602      6.089139      3.496454
  N      -5.574752      5.888328      3.075268
  C      -5.748196      5.466337      1.815406
  N      -4.818901      5.202412      0.917341
  C      -3.522893      5.409287      1.311533
  C      -2.481433      5.170235      0.396310
  C      -1.171180      5.398656      0.766602
  C      -0.865452      5.861686      2.053524
  C      -1.862438      6.088035      2.972897
  C      -3.213564      5.866866      2.632131
  C      -6.419960      1.902574      5.661923
  C      -6.336453      0.688653      4.697879
  C      -7.313937      0.759303      3.568542
  N      -7.258285      1.890853      2.860042
  C      -8.104172      2.034016      1.828824
  N      -9.016283      1.184755      1.427961
  C      -9.097254      0.010807      2.115315
  C     -10.047457     -0.948928      1.712444
  C     -10.145721     -2.147886      2.382672
  C      -9.303540     -2.424551      3.472581
  C      -8.369733     -1.505351      3.890615
  C      -8.240909     -0.261654      3.230436
  H      -2.804955      0.677955      2.918078
  H      -1.562728     -0.381775      3.613121
  H      -4.050721     -1.464826      4.479829
  H      -2.981376     -2.137241      3.246478
  H      -5.660456      1.194526      0.357498
  H      -8.096474     -2.641164     -0.047189
  H      -8.128974     -4.833155      1.138786
  H      -6.518898     -5.275505      2.967844
  H      -4.876911     -3.565193      3.630664
  H      -5.196079      4.831300      5.726515
  H      -4.183359      5.728680      6.912636
  H      -4.985854      7.206122      5.161308
  H      -3.209747      7.059784      5.053059
  H      -6.782365      5.317010      1.499041
  H      -2.743170      4.816288     -0.594900
  H      -0.370377      5.219345      0.061555
  H       0.168933      6.036881      2.326186
  H      -1.607029      6.437381      3.966043
  H      -7.100021      1.662327      6.494946
  H      -6.873229      2.744641      5.110198
  H      -5.331038      0.765749      4.269870
  H      -6.426169     -0.244085      5.259189
  H      -8.013448      2.970980      1.275103
  H     -10.680378     -0.708400      0.866215
  H     -10.873061     -2.888008      2.069118
  H      -9.390688     -3.374231      3.988754
  H      -7.727092     -1.738669      4.732142
  N      -4.320629      2.780422      3.055983
  H      -3.676205      2.501313      2.315903
  H      -4.567184      3.750382      2.865434
  H      -5.176244      2.239511      2.899413
  N      -1.687273      2.853345      3.965757
  N      -0.594766      3.062474      3.312095
92
Coordinates from ORCA-job orca E -6196.588518028149
  N      -2.773742      0.623586      5.002830
  Mo     -3.471679      2.513413      5.013374
  N      -5.093021      2.266249      6.129370
  C      -4.934447      2.389737      7.569117
  C      -3.596954      1.765234      7.974052
  N      -2.520249      2.271913      7.084498
  C      -1.448264      1.268146      6.936934
  C      -1.957771      0.101269      6.083817
  C      -1.994591      3.574952      7.574173
  C      -1.955090      4.574584      6.398309
  N      -3.175804      4.370852      5.651059
  H      -1.087519     -0.450437      5.689184
  H      -2.529487     -0.611851      6.709366
  H      -0.615660      1.746857      6.406215
  H      -1.095619      0.912549      7.920722
  H      -1.855901      5.602258      6.782527
  H      -1.090006      4.357073      5.755119
  H      -2.682079      3.968697      8.333618
  H      -1.002035      3.452764      8.031494
  H      -5.744243      1.877520      8.114483
  H      -4.959139      3.453985      7.876761
  H      -3.684234      0.682155      7.833811
  H      -3.360829      1.965286      9.031656
  C      -2.565338     -0.048938      3.725740
  C      -3.521987     -1.250400      3.510753
  C      -4.569186     -1.026913      2.440105
  N      -4.585814      0.150810      1.815523
  C      -5.499535      0.340052      0.837751
  N      -6.378375     -0.527792      0.385585
  C      -6.413143     -1.738433      1.022773
  C      -7.365307     -2.694942      0.617632
  C      -7.436269     -3.917432      1.257472
  C      -6.552506     -4.224365      2.310500
  C      -5.602867     -3.307805      2.724399
  C      -5.506886     -2.043682      2.091668
  C      -4.234548      5.329373      5.868009
  C      -4.185631      6.538682      4.873559
  C      -4.336241      6.061557      3.467465
  N      -5.585049      5.823642      3.036919
  C      -5.733697      5.362044      1.775627
  N      -4.780614      5.094090      0.894774
  C      -3.492992      5.339415      1.305402
  C      -2.424855      5.093277      0.416425
  C      -1.123846      5.355321      0.808773
  C      -0.850216      5.862856      2.090778
  C      -1.871681      6.097069      2.984013
  C      -3.214080      5.839615      2.621016
  C      -6.421686      1.893037      5.661810
  C      -6.366533      0.655268      4.722251
  C      -7.354625      0.706580      3.597704
  N      -7.289366      1.811072      2.847227
  C      -8.147812      1.932815      1.813109
  N      -9.079883      1.075310      1.448944
  C      -9.164793     -0.074970      2.184007
  C     -10.126195     -1.048549      1.827127
  C     -10.223341     -2.224076      2.546239
  C      -9.372298     -2.463549      3.643463
  C      -8.428598     -1.531782      4.017174
  C      -8.298691     -0.314303      3.303947
  H      -2.755685      0.664748      2.918754
  H      -1.519035     -0.391986      3.629580
  H      -4.032355     -1.471514      4.459769
  H      -2.950890     -2.149529      3.236683
  H      -5.477503      1.319559      0.351378
  H      -8.037068     -2.431105     -0.195387
  H      -8.182292     -4.645765      0.944174
  H      -6.620572     -5.192140      2.804154
  H      -4.926387     -3.552550      3.540518
  H      -5.200721      4.827152      5.705687
  H      -4.205555      5.747899      6.889509
  H      -5.026231      7.200585      5.113176
  H      -3.244416      7.080758      5.012437
  H      -6.763373      5.176329      1.449117
  H      -2.659693      4.703997     -0.572130
  H      -0.301314      5.167128      0.127195
  H       0.178897      6.063471      2.380439
  H      -1.642673      6.478171      3.975567
  H      -7.097588      1.669137      6.504120
  H      -6.872287      2.729534      5.098890
  H      -5.365707      0.698835      4.278498
  H      -6.462810     -0.261825      5.311022
  H      -8.046568      2.853500      1.225639
  H     -10.767194     -0.838743      0.973852
  H     -10.955324     -2.978417      2.265918
  H      -9.459047     -3.395683      4.198017
  H      -7.776341     -1.735873      4.862990
  N      -4.324282      2.768292      3.044910
  H      -3.681480      2.488236      2.301814
  H      -4.574669      3.738195      2.854010
  H      -5.184030      2.225754      2.885147
  N      -1.680154      2.844137      3.968643
  N      -0.714997      3.027892      3.376354
92
Coordinates from ORCA-job orca E -6196.596772236177
  N      -2.729631      0.597153      4.984771
  Mo     -3.452770      2.484167      5.008412
  N      -5.076270      2.227133      6.129608
  C      -4.917501      2.357825      7.569614
  C      -3.582932      1.735321      7.976000
  N      -2.504458      2.246691      7.084602
  C      -1.421526      1.250884      6.934176
  C      -1.913789      0.084332      6.073869
  C      -1.986793      3.557395      7.574148
  C      -1.945566      4.557707      6.399616
  N      -3.164605      4.356950      5.643430
  H      -1.034938     -0.459058      5.684275
  H      -2.480838     -0.637880      6.695745
  H      -0.592443      1.744980      6.410256
  H      -1.066271      0.897816      7.919527
  H      -1.852687      5.586165      6.787716
  H      -1.071445      4.349597      5.765144
  H      -2.681222      3.943329      8.332452
  H      -0.996657      3.435325      8.040624
  H      -5.728908      1.847947      8.116800
  H      -4.941685      3.423161      7.877388
  H      -3.662567      0.650196      7.837946
  H      -3.344389      1.937584      9.034159
  C      -2.512132     -0.091227      3.710754
  C      -3.455250     -1.302284      3.506642
  C      -4.497505     -1.106984      2.424204
  N      -4.505857      0.047884      1.759043
  C      -5.427049      0.215232      0.781995
  N      -6.323937     -0.656296      0.368747
  C      -6.364845     -1.843218      1.050338
  C      -7.347377     -2.794038      0.703358
  C      -7.440623     -3.984698      1.400007
  C      -6.540994     -4.271873      2.446518
  C      -5.560597     -3.361579      2.802343
  C      -5.450342     -2.125214      2.117959
  C      -4.231103      5.309245      5.868506
  C      -4.206195      6.551826      4.907111
  C      -4.373776      6.148220      3.479151
  N      -5.629321      5.925732      3.054113
  C      -5.790897      5.512131      1.776271
  N      -4.847417      5.272490      0.874815
  C      -3.554045      5.492313      1.283145
  C      -2.492248      5.232575      0.388648
  C      -1.182238      5.441298      0.786708
  C      -0.891428      5.925690      2.074952
  C      -1.908080      6.173681      2.975052
  C      -3.259017      5.952122      2.610615
  C      -6.407670      1.867348      5.655745
  C      -6.378356      0.616368      4.734666
  C      -7.337592      0.703127      3.586406
  N      -7.180499      1.784696      2.816912
  C      -8.007207      1.943970      1.760492
  N      -8.977417      1.135838      1.379573
  C      -9.143464      0.000864      2.125906
  C     -10.130308     -0.936877      1.740846
  C     -10.299773     -2.103968      2.461764
  C      -9.506496     -2.366591      3.597723
  C      -8.540099     -1.469295      4.001125
  C      -8.328736     -0.268230      3.277567
  H      -2.701659      0.605171      2.886056
  H      -1.461381     -0.425565      3.628408
  H      -3.970337     -1.508625      4.458066
  H      -2.878753     -2.207808      3.259521
  H      -5.399217      1.179628      0.265223
  H      -8.033681     -2.544528     -0.104465
  H      -8.223743     -4.698636      1.141981
  H      -6.626268     -5.215133      2.986714
  H      -4.876562     -3.587223      3.620141
  H      -5.196271      4.804212      5.709214
  H      -4.198323      5.703331      6.900396
  H      -5.048319      7.198859      5.185931
  H      -3.268943      7.098367      5.061119
  H      -6.824418      5.323415      1.460621
  H      -2.738475      4.860998     -0.605836
  H      -0.362596      5.220938      0.107526
  H       0.146002      6.084980      2.368912
  H      -1.666931      6.522785      3.976881
  H      -7.096784      1.672249      6.495424
  H      -6.833820      2.705847      5.077205
  H      -5.368579      0.600812      4.306657
  H      -6.517595     -0.291570      5.330594
  H      -7.833610      2.849936      1.165679
  H     -10.726577     -0.712322      0.857010
  H     -11.039390     -2.840363      2.148344
  H      -9.649844     -3.293589      4.152783
  H      -7.924413     -1.693783      4.870605
  N      -4.402022      2.728127      3.060058
  H      -3.790077      2.457854      2.286785
  H      -4.669345      3.697505      2.887248
  H      -5.269375      2.185297      2.925950
  N      -1.678992      2.812547      3.937163
  N      -0.752118      2.990211      3.340684
92
Coordinates from ORCA-job orca E -6196.602103393593
  N      -2.667620      0.598525      4.942818
  Mo     -3.404283      2.485592      4.990199
  N      -5.063083      2.209098      6.068407
  C      -4.934634      2.335127      7.513786
  C      -3.616789      1.702213      7.948007
  N      -2.511939      2.220659      7.088736
  C      -1.422833      1.225683      6.948496
  C      -1.886097      0.074865      6.054776
  C      -2.006647      3.530510      7.606934
  C      -1.932586      4.546905      6.450132
  N      -3.132434      4.360730      5.657577
  H      -0.993521     -0.463015      5.686482
  H      -2.470089     -0.659281      6.649413
  H      -0.580992      1.735184      6.458839
  H      -1.091886      0.859465      7.939266
  H      -1.852676      5.570768      6.858059
  H      -1.036387      4.354191      5.840294
  H      -2.724220      3.901797      8.352508
  H      -1.031728      3.396895      8.105235
  H      -5.761888      1.825484      8.039397
  H      -4.962114      3.398716      7.832132
  H      -3.691389      0.616865      7.798208
  H      -3.399838      1.893216      9.014547
  C      -2.418089     -0.088844      3.669824
  C      -3.371163     -1.287345      3.444654
  C      -4.399429     -1.096293      2.345722
  N      -4.382894      0.035577      1.643807
  C      -5.309156      0.196544      0.667061
  N      -6.236832     -0.662234      0.290195
  C      -6.301376     -1.824658      1.012369
  C      -7.326139     -2.752244      0.720820
  C      -7.456875     -3.906904      1.472045
  C      -6.546945     -4.188784      2.512790
  C      -5.524581     -3.303411      2.812126
  C      -5.382683     -2.098533      2.078047
  C      -4.215301      5.297421      5.872091
  C      -4.220564      6.547282      4.919919
  C      -4.373522      6.155601      3.486542
  N      -5.618013      5.865883      3.068284
  C      -5.760879      5.424859      1.795472
  N      -4.809778      5.220688      0.892312
  C      -3.527795      5.505285      1.295073
  C      -2.453831      5.262313      0.407949
  C      -1.151297      5.516878      0.805354
  C      -0.878936      6.040724      2.084467
  C      -1.908121      6.275083      2.978162
  C      -3.251150      5.999359      2.615038
  C      -6.396753      1.857234      5.577919
  C      -6.418142      0.569538      4.701933
  C      -7.391278      0.644951      3.558841
  N      -7.197183      1.675966      2.730153
  C      -8.041021      1.829184      1.683482
  N      -9.051635      1.047610      1.353565
  C      -9.246193     -0.048206      2.151314
  C     -10.260652     -0.974909      1.811011
  C     -10.453459     -2.110095      2.576864
  C      -9.664516     -2.345960      3.723534
  C      -8.671514     -1.457620      4.085892
  C      -8.428200     -0.296731      3.306651
  H      -2.575284      0.606969      2.836059
  H      -1.367876     -0.432339      3.617290
  H      -3.907552     -1.479250      4.389092
  H      -2.803485     -2.206885      3.221857
  H      -5.261483      1.146111      0.121768
  H      -8.022608     -2.505568     -0.082196
  H      -8.284462     -4.591058      1.267669
  H      -6.661378     -5.104402      3.097767
  H      -4.835822     -3.521185      3.631028
  H      -5.170325      4.775126      5.703656
  H      -4.204170      5.679731      6.910098
  H      -5.085642      7.163237      5.205597
  H      -3.302700      7.126070      5.085731
  H      -6.784175      5.166331      1.491433
  H      -2.685036      4.857878     -0.579587
  H      -0.319592      5.297179      0.134866
  H       0.154450      6.235409      2.379531
  H      -1.681091      6.649038      3.976511
  H      -7.092076      1.705192      6.422296
  H      -6.803855      2.688506      4.975247
  H      -5.414086      0.479488      4.266536
  H      -6.583087     -0.311107      5.333426
  H      -7.839887      2.703429      1.048512
  H     -10.854836     -0.773641      0.917348
  H     -11.203716     -2.848778      2.286679
  H      -9.826588     -3.250010      4.314570
  H      -8.051571     -1.664932      4.958951
  N      -4.384721      2.789756      3.041494
  H      -3.781853      2.542883      2.251527
  H      -4.646574      3.769289      2.907663
  H      -5.267243      2.267909      2.888403
  N      -1.620033      2.819912      3.947977
  N      -0.672274      3.003235      3.354271
92
Coordinates from ORCA-job orca E -6196.605010738856
  N      -2.597274      0.583830      4.935518
  Mo     -3.380147      2.453693      4.990264
  N      -5.051323      2.143228      6.050947
  C      -4.937304      2.268312      7.497913
  C      -3.616209      1.657123      7.942893
  N      -2.511843      2.200246      7.097563
  C      -1.402270      1.225827      6.967007
  C      -1.831448      0.071398      6.063542
  C      -2.039975      3.522563      7.621018
  C      -1.960409      4.538175      6.466043
  N      -3.141626      4.348150      5.647317
  H      -0.923110     -0.452943      5.713842
  H      -2.414739     -0.674093      6.645543
  H      -0.564287      1.757860      6.495009
  H      -1.077255      0.863611      7.961331
  H      -1.899505      5.562663      6.876900
  H      -1.047868      4.361121      5.874626
  H      -2.778147      3.878026      8.354301
  H      -1.075195      3.400766      8.142008
  H      -5.762652      1.747475      8.016308
  H      -4.982822      3.329933      7.820291
  H      -3.662727      0.570621      7.788226
  H      -3.409296      1.847552      9.011569
  C      -2.329814     -0.103226      3.669488
  C      -3.279676     -1.299678      3.443357
  C      -4.312009     -1.103629      2.352380
  N      -4.274710      0.009071      1.624110
  C      -5.210940      0.167590      0.654413
  N      -6.172447     -0.671287      0.317140
  C      -6.256517     -1.812593      1.070032
  C      -7.311593     -2.720555      0.820658
  C      -7.457148     -3.852936      1.601590
  C      -6.536010     -4.132781      2.633910
  C      -5.486196     -3.267532      2.891583
  C      -5.327005     -2.085936      2.124722
  C      -4.234796      5.271889      5.847689
  C      -4.236861      6.530743      4.910775
  C      -4.397116      6.178155      3.469065
  N      -5.648177      5.926070      3.046919
  C      -5.804469      5.532733      1.759487
  N      -4.863208      5.344618      0.843598
  C      -3.574232      5.576749      1.254380
  C      -2.508969      5.327722      0.357861
  C      -1.198521      5.519117      0.762006
  C      -0.907766      5.987810      2.059752
  C      -1.929306      6.231994      2.961093
  C      -3.280864      6.018891      2.588879
  C      -6.381742      1.801252      5.550685
  C      -6.412633      0.514544      4.675216
  C      -7.381902      0.622063      3.531276
  N      -7.173584      1.663929      2.720957
  C      -8.033948      1.866134      1.694848
  N      -9.069664      1.119499      1.363676
  C      -9.273951      0.007257      2.135276
  C     -10.315188     -0.886806      1.788610
  C     -10.525414     -2.033894      2.530543
  C      -9.726017     -2.316505      3.660346
  C      -8.706884     -1.460170      4.029032
  C      -8.446670     -0.288006      3.272557
  H      -2.480984      0.591353      2.832007
  H      -1.277291     -0.440164      3.627428
  H      -3.815825     -1.492631      4.387854
  H      -2.716831     -2.223362      3.224461
  H      -5.148095      1.102978      0.087124
  H      -8.016646     -2.475705      0.024532
  H      -8.305711     -4.519655      1.430172
  H      -6.661502     -5.031299      3.242334
  H      -4.786249     -3.485310      3.700513
  H      -5.187379      4.746226      5.671820
  H      -4.238879      5.647167      6.888713
  H      -5.099246      7.143635      5.211929
  H      -3.319539      7.107283      5.090311
  H      -6.834287      5.308715      1.451945
  H      -2.754413      4.965939     -0.642631
  H      -0.375047      5.289000      0.082741
  H       0.131497      6.132905      2.361426
  H      -1.690510      6.563276      3.971983
  H      -7.081579      1.661380      6.393124
  H      -6.780741      2.632796      4.943082
  H      -5.407126      0.399445      4.244907
  H      -6.594274     -0.369502      5.298115
  H      -7.827775      2.755429      1.084769
  H     -10.919065     -0.649872      0.910359
  H     -11.298919     -2.745852      2.234177
  H      -9.903287     -3.229047      4.233523
  H      -8.080179     -1.700928      4.888382
  N      -4.423981      2.731416      3.052051
  H      -3.835263      2.499034      2.246239
  H      -4.704244      3.708552      2.932644
  H      -5.310320      2.204210      2.914384
  N      -1.608102      2.809888      3.949930
  N      -0.657028      3.004193      3.350364
92
Coordinates from ORCA-job orca E -6196.606843634172
  N      -2.591365      0.600435      4.901740
  Mo     -3.375904      2.469006      4.997603
  N      -5.060309      2.148523      6.043469
  C      -4.951875      2.260689      7.491457
  C      -3.637755      1.635562      7.933311
  N      -2.525491      2.182323      7.100960
  C      -1.422388      1.201823      6.961611
  C      -1.851000      0.066346      6.035590
  C      -2.049968      3.496554      7.643409
  C      -1.948758      4.523571      6.503577
  N      -3.121744      4.367158      5.668265
  H      -0.941908     -0.463330      5.695445
  H      -2.450263     -0.682110      6.596867
  H      -0.577263      1.739398      6.509903
  H      -1.107748      0.821232      7.952026
  H      -1.877749      5.541055      6.930074
  H      -1.030917      4.346662      5.919437
  H      -2.794522      3.846031      8.372653
  H      -1.095646      3.356427      8.178302
  H      -5.783073      1.742863      8.003607
  H      -4.990647      3.319017      7.824623
  H      -3.684440      0.551735      7.763172
  H      -3.430342      1.809353      9.004235
  C      -2.319433     -0.075226      3.634379
  C      -3.261851     -1.274998      3.396545
  C      -4.296371     -1.100143      2.305640
  N      -4.252219     -0.020766      1.531603
  C      -5.190148      0.098665      0.555890
  N      -6.161947     -0.743891      0.259738
  C      -6.249144     -1.853019      1.057747
  C      -7.303703     -2.772382      0.843587
  C      -7.441308     -3.878043      1.661592
  C      -6.517961     -4.117628      2.702368
  C      -5.472216     -3.239951      2.927445
  C      -5.317764     -2.086887      2.118521
  C      -4.203715      5.297056      5.873472
  C      -4.199906      6.551296      4.936352
  C      -4.387221      6.198079      3.499928
  N      -5.647046      5.949011      3.105641
  C      -5.831962      5.549805      1.823605
  N      -4.913065      5.357285      0.887985
  C      -3.615107      5.576985      1.273603
  C      -2.570671      5.318357      0.355544
  C      -1.251260      5.493679      0.733204
  C      -0.929806      5.953684      2.027533
  C      -1.930452      6.211862      2.947371
  C      -3.290678      6.020405      2.599572
  C      -6.385839      1.827742      5.531087
  C      -6.413411      0.519400      4.692386
  C      -7.356797      0.614978      3.528073
  N      -7.113526      1.632795      2.699367
  C      -7.948927      1.827194      1.651223
  N      -8.987885      1.089563      1.312908
  C      -9.226045     -0.001773      2.103635
  C     -10.272104     -0.887407      1.751314
  C     -10.522198     -2.009818      2.516279
  C      -9.756751     -2.277197      3.673467
  C      -8.732593     -1.429049      4.046418
  C      -8.433853     -0.281419      3.268364
  H      -2.459410      0.627945      2.801822
  H      -1.266543     -0.411293      3.599360
  H      -3.798484     -1.479568      4.337757
  H      -2.690925     -2.194422      3.182295
  H      -5.124131      1.009018     -0.049155
  H      -8.009942     -2.559675      0.040279
  H      -8.284455     -4.555546      1.514775
  H      -6.636424     -4.995965      3.339210
  H      -4.767255     -3.430221      3.737411
  H      -5.164725      4.781855      5.709537
  H      -4.200249      5.674650      6.913850
  H      -5.050992      7.173483      5.249578
  H      -3.276034      7.120609      5.104582
  H      -6.869668      5.339182      1.537769
  H      -2.840084      4.963287     -0.640292
  H      -0.445639      5.258022      0.035495
  H       0.115579      6.084936      2.309599
  H      -1.669806      6.540972      3.952864
  H      -7.101807      1.724646      6.364645
  H      -6.760499      2.647365      4.893005
  H      -5.400032      0.373927      4.288788
  H      -6.618042     -0.349026      5.329821
  H      -7.719263      2.700867      1.030007
  H     -10.851055     -0.662079      0.854521
  H     -11.303274     -2.711763      2.219318
  H      -9.966381     -3.169416      4.265667
  H      -8.132033     -1.657009      4.926537
  N      -4.470336      2.790781      3.078817
  H      -3.902955      2.567568      2.255540
  H      -4.732225      3.777193      2.991912
  H      -5.375802      2.293680      2.947849
  N      -1.612433      2.823530      3.962409
  N      -0.670914      3.012823      3.368302
92
Coordinates from ORCA-job orca E -6196.608128006863
  N      -2.570386      0.594972      4.891470
  Mo     -3.368341      2.455581      4.991093
  N      -5.065795      2.125216      6.017545
  C      -4.967694      2.230042      7.466544
  C      -3.654035      1.608853      7.914822
  N      -2.539333      2.168016      7.096413
  C      -1.430193      1.193889      6.965140
  C      -1.847860      0.058208      6.033720
  C      -2.081891      3.483120      7.649035
  C      -1.966692      4.511936      6.514081
  N      -3.123649      4.361877      5.656147
  H      -0.934242     -0.472905      5.707496
  H      -2.455897     -0.689474      6.585661
  H      -0.582629      1.735743      6.523817
  H      -1.123643      0.810428      7.956814
  H      -1.901005      5.527567      6.945800
  H      -1.039538      4.338121      5.943731
  H      -2.841586      3.826662      8.365009
  H      -1.137451      3.347385      8.201971
  H      -5.800764      1.708903      7.972200
  H      -5.011527      3.287154      7.803174
  H      -3.692195      0.526495      7.736010
  H      -3.455572      1.776069      8.988216
  C      -2.290465     -0.074662      3.626565
  C      -3.218090     -1.283844      3.378978
  C      -4.262867     -1.104468      2.301314
  N      -4.219569     -0.024770      1.528204
  C      -5.167979      0.100974      0.563761
  N      -6.148619     -0.733754      0.279340
  C      -6.233707     -1.844832      1.074544
  C      -7.293956     -2.758937      0.867482
  C      -7.424430     -3.868733      1.679506
  C      -6.490802     -4.116400      2.709035
  C      -5.441769     -3.242302      2.929008
  C      -5.292631     -2.085565      2.124619
  C      -4.208061      5.289843      5.850798
  C      -4.190307      6.551089      4.922490
  C      -4.361859      6.208914      3.482203
  N      -5.615846      5.958639      3.071831
  C      -5.785771      5.576590      1.782850
  N      -4.856338      5.401169      0.855324
  C      -3.563581      5.622010      1.257578
  C      -2.507767      5.382205      0.347902
  C      -1.194151      5.558211      0.743742
  C      -0.890268      6.000529      2.047931
  C      -1.901570      6.241275      2.958410
  C      -3.256013      6.048253      2.592305
  C      -6.394780      1.832988      5.500329
  C      -6.442778      0.525243      4.659843
  C      -7.410130      0.614114      3.514539
  N      -7.201534      1.635108      2.681329
  C      -8.063846      1.820222      1.654014
  N      -9.100160      1.069192      1.340452
  C      -9.308270     -0.022815      2.138025
  C     -10.353368     -0.919186      1.811804
  C     -10.577027     -2.039367      2.587433
  C      -9.784082     -2.293994      3.728330
  C      -8.759032     -1.436359      4.073448
  C      -8.487139     -0.290556      3.284324
  H      -2.433152      0.633719      2.799476
  H      -1.234291     -0.401785      3.591435
  H      -3.742782     -1.515748      4.320022
  H      -2.634899     -2.190062      3.143413
  H      -5.101103      1.009590     -0.043247
  H      -8.007500     -2.540577      0.072948
  H      -8.268754     -4.545060      1.537463
  H      -6.604048     -4.998555      3.340637
  H      -4.728348     -3.440267      3.728806
  H      -5.167839      4.776270      5.673281
  H      -4.222153      5.664408      6.892234
  H      -5.043677      7.172671      5.230018
  H      -3.268818      7.119032      5.105096
  H      -6.818885      5.363467      1.484351
  H      -2.764004      5.041354     -0.655846
  H      -0.380826      5.338241      0.052164
  H       0.150616      6.131024      2.344576
  H      -1.655166      6.556352      3.971319
  H      -7.112962      1.742074      6.333315
  H      -6.757716      2.658377      4.863682
  H      -5.435727      0.379692      4.241855
  H      -6.640094     -0.342239      5.300626
  H      -7.861774      2.696688      1.027745
  H     -10.954589     -0.702381      0.928361
  H     -11.360070     -2.746900      2.312320
  H      -9.973814     -3.183611      4.330072
  H      -8.137088     -1.654853      4.940564
  N      -4.444831      2.774170      3.061220
  H      -3.867162      2.553246      2.245305
  H      -4.699543      3.761946      2.975881
  H      -5.351166      2.280585      2.918658
  N      -1.598831      2.818610      3.979160
  N      -0.650718      3.009566      3.396189
92
Coordinates from ORCA-job orca E -6196.609092604162
  N      -2.548291      0.590910      4.891688
  Mo     -3.365046      2.439675      5.002553
  N      -5.063562      2.095678      6.025308
  C      -4.966702      2.202396      7.474186
  C      -3.648154      1.590174      7.920203
  N      -2.538336      2.158785      7.101082
  C      -1.424060      1.190162      6.970971
  C      -1.838116      0.052215      6.039202
  C      -2.094195      3.477632      7.654494
  C      -1.975670      4.504897      6.519576
  N      -3.126216      4.357377      5.651880
  H      -0.922179     -0.482040      5.722750
  H      -2.452353     -0.693035      6.587236
  H      -0.577038      1.734145      6.531284
  H      -1.117312      0.805283      7.962427
  H      -1.909753      5.520218      6.953219
  H      -1.045218      4.331947      5.953570
  H      -2.863784      3.818127      8.361448
  H      -1.154838      3.350081      8.218635
  H      -5.796129      1.677682      7.982710
  H      -5.015938      3.260524      7.809109
  H      -3.679682      0.508263      7.738351
  H      -3.449511      1.755864      8.994043
  C      -2.260804     -0.071649      3.628597
  C      -3.179801     -1.283850      3.365739
  C      -4.224799     -1.092146      2.292464
  N      -4.152662     -0.024007      1.505074
  C      -5.090865      0.108047      0.531347
  N      -6.088690     -0.707127      0.254716
  C      -6.202923     -1.807226      1.061798
  C      -7.276635     -2.704885      0.853150
  C      -7.427907     -3.808381      1.669126
  C      -6.506132     -4.063621      2.707693
  C      -5.446691     -3.203862      2.931626
  C      -5.273891     -2.054541      2.121145
  C      -4.214413      5.280465      5.843769
  C      -4.196351      6.545507      4.919156
  C      -4.376465      6.202180      3.480074
  N      -5.633418      5.957872      3.075565
  C      -5.813319      5.587077      1.784684
  N      -4.889921      5.415765      0.851132
  C      -3.593620      5.629401      1.246838
  C      -2.544125      5.399406      0.327273
  C      -1.228003      5.570485      0.716721
  C      -0.915398      5.995248      2.024604
  C      -1.919580      6.227849      2.943310
  C      -3.276866      6.043042      2.583233
  C      -6.392803      1.825698      5.502675
  C      -6.455500      0.504574      4.683156
  C      -7.405901      0.589156      3.525299
  N      -7.162429      1.583109      2.670175
  C      -7.995814      1.752062      1.616980
  N      -9.037641      1.009566      1.301920
  C      -9.289937     -0.049757      2.130284
  C     -10.351536     -0.929619      1.811343
  C     -10.622931     -2.013898      2.621539
  C      -9.859643     -2.249475      3.786596
  C      -8.817854     -1.409461      4.122264
  C      -8.499707     -0.298204      3.301950
  H      -2.400891      0.643416      2.807620
  H      -1.202568     -0.395860      3.593677
  H      -3.698717     -1.541461      4.303192
  H      -2.587037     -2.178656      3.109103
  H      -4.997814      1.004710     -0.090423
  H      -7.979789     -2.481885      0.050414
  H      -8.277097     -4.477794      1.521973
  H      -6.636549     -4.941927      3.341815
  H      -4.741670     -3.409470      3.737209
  H      -5.173819      4.766274      5.663747
  H      -4.236898      5.655832      6.885171
  H      -5.046114      7.170368      5.231028
  H      -3.273107      7.111842      5.097004
  H      -6.849964      5.383190      1.490480
  H      -2.807568      5.071859     -0.679290
  H      -0.420344      5.362536      0.015202
  H       0.127921      6.118955      2.316850
  H      -1.667092      6.530003      3.958707
  H      -7.122820      1.765386      6.328522
  H      -6.733683      2.645123      4.846447
  H      -5.444215      0.337599      4.283569
  H      -6.678209     -0.348142      5.335405
  H      -7.761455      2.602344      0.965489
  H     -10.929195     -0.727160      0.908766
  H     -11.424271     -2.705258      2.357065
  H     -10.087399     -3.110705      4.416210
  H      -8.220223     -1.613798      5.010042
  N      -4.445211      2.745939      3.070684
  H      -3.866131      2.522286      2.256772
  H      -4.690485      3.736299      2.985151
  H      -5.352044      2.256500      2.928676
  N      -1.600075      2.816722      3.999070
  N      -0.640606      3.012092      3.414317
92
Coordinates from ORCA-job orca E -6196.609959773485
  N      -2.512700      0.597399      4.873372
  Mo     -3.352448      2.433071      5.002831
  N      -5.061055      2.061701      6.002743
  C      -4.980500      2.157816      7.453657
  C      -3.659775      1.555944      7.905869
  N      -2.547432      2.143635      7.101230
  C      -1.421741      1.186711      6.973183
  C      -1.817130      0.053141      6.027311
  C      -2.123372      3.462939      7.670727
  C      -1.991619      4.498444      6.545729
  N      -3.129315      4.357821      5.658879
  H      -0.894264     -0.476590      5.722243
  H      -2.436742     -0.697441      6.562074
  H      -0.575162      1.741847      6.546520
  H      -1.120681      0.794701      7.964022
  H      -1.931636      5.510195      6.989774
  H      -1.052249      4.332529      5.991961
  H      -2.909922      3.792957      8.364151
  H      -1.194482      3.339304      8.253698
  H      -5.808822      1.619815      7.950812
  H      -5.044822      3.213000      7.796957
  H      -3.679560      0.475694      7.712258
  H      -3.472182      1.712039      8.983424
  C      -2.214566     -0.059685      3.611356
  C      -3.125781     -1.275279      3.342845
  C      -4.182170     -1.077962      2.281928
  N      -4.090090     -0.031848      1.466915
  C      -5.029958      0.096238      0.493623
  N      -6.049329     -0.700718      0.245224
  C      -6.185271     -1.776203      1.081769
  C      -7.278903     -2.655800      0.899278
  C      -7.445437     -3.739632      1.738445
  C      -6.523875     -3.989350      2.779005
  C      -5.446853     -3.145754      2.978981
  C      -5.255397     -2.018742      2.141544
  C      -4.222624      5.274516      5.846468
  C      -4.200179      6.542577      4.925154
  C      -4.382392      6.200549      3.485715
  N      -5.640860      5.960950      3.084292
  C      -5.825491      5.594108      1.793081
  N      -4.905924      5.423155      0.855931
  C      -3.607701      5.630015      1.247984
  C      -2.562757      5.407554      0.320903
  C      -1.244529      5.575401      0.704881
  C      -0.924724      5.984075      2.016643
  C      -1.924502      6.211018      2.942314
  C      -3.284983      6.036142      2.585529
  C      -6.384342      1.808079      5.460589
  C      -6.449822      0.480455      4.648877
  C      -7.401963      0.559432      3.493473
  N      -7.157280      1.545167      2.629955
  C      -7.994289      1.708476      1.578119
  N      -9.045645      0.973520      1.277711
  C      -9.306773     -0.070765      2.121520
  C     -10.391861     -0.930978      1.827695
  C     -10.678216     -1.996330      2.657254
  C      -9.901940     -2.235878      3.813618
  C      -8.837267     -1.415075      4.124210
  C      -8.507851     -0.318977      3.287242
  H      -2.353529      0.655750      2.790533
  H      -1.154287     -0.379924      3.579830
  H      -3.628829     -1.554530      4.282756
  H      -2.526011     -2.159406      3.063606
  H      -4.916967      0.972151     -0.154287
  H      -7.980898     -2.437824      0.093549
  H      -8.302682     -4.402193      1.605441
  H      -6.667300     -4.852455      3.431627
  H      -4.741371     -3.348358      3.785570
  H      -5.180448      4.760033      5.658942
  H      -4.255899      5.647478      6.888891
  H      -5.047291      7.171371      5.237393
  H      -3.274474      7.104571      5.103797
  H      -6.864715      5.403436      1.500302
  H      -2.831811      5.091078     -0.688142
  H      -0.440661      5.379875     -0.006288
  H       0.120843      6.102263      2.305259
  H      -1.667300      6.503352      3.959716
  H      -7.131318      1.765581      6.272716
  H      -6.703266      2.625994      4.791118
  H      -5.437756      0.310138      4.249795
  H      -6.675033     -0.366869      5.307433
  H      -7.755479      2.546331      0.913258
  H     -10.978731     -0.725619      0.931227
  H     -11.506029     -2.666223      2.417529
  H     -10.142350     -3.081961      4.459673
  H      -8.234968     -1.618927      5.009451
  N      -4.423932      2.743698      3.060498
  H      -3.837870      2.522444      2.250227
  H      -4.658976      3.737901      2.980102
  H      -5.330968      2.259500      2.907253
  N      -1.582738      2.838169      4.027206
  N      -0.620000      3.042972      3.459118
92
Coordinates from ORCA-job orca E -6196.610672819028
  N      -2.507351      0.596840      4.871633
  Mo     -3.354516      2.426993      5.009804
  N      -5.063892      2.049600      6.004174
  C      -4.991170      2.142024      7.455474
  C      -3.668632      1.545153      7.909070
  N      -2.556419      2.137712      7.105975
  C      -1.427619      1.184055      6.979000
  C      -1.817794      0.051321      6.029297
  C      -2.137103      3.456988      7.679327
  C      -1.996983      4.493563      6.555976
  N      -3.131767      4.356938      5.663892
  H      -0.893592     -0.478776      5.729673
  H      -2.441093     -0.698686      6.560623
  H      -0.581736      1.741197      6.553849
  H      -1.127614      0.790519      7.969367
  H      -1.934701      5.504122      7.002266
  H      -1.055912      4.325384      6.006078
  H      -2.930535      3.787232      8.364720
  H      -1.213157      3.335214      8.270487
  H      -5.817757      1.596546      7.947532
  H      -5.063931      3.195716      7.801391
  H      -3.686643      0.465560      7.711809
  H      -3.484101      1.698519      8.987324
  C      -2.192412     -0.057441      3.611767
  C      -3.095333     -1.276687      3.326813
  C      -4.147349     -1.078698      2.260252
  N      -4.032561     -0.049824      1.425741
  C      -4.958673      0.071430      0.438730
  N      -5.982933     -0.719220      0.190555
  C      -6.144236     -1.774417      1.047624
  C      -7.246839     -2.643349      0.867507
  C      -7.439648     -3.707112      1.726709
  C      -6.536367     -3.946151      2.785722
  C      -5.450538     -3.113307      2.983172
  C      -5.232066     -2.006412      2.125502
  C      -4.224062      5.273577      5.854658
  C      -4.198187      6.542437      4.933361
  C      -4.390493      6.200017      3.495085
  N      -5.652434      5.967612      3.101848
  C      -5.847193      5.602008      1.812049
  N      -4.935132      5.426492      0.868386
  C      -3.633653      5.627833      1.250924
  C      -2.597201      5.408619      0.313501
  C      -1.275637      5.575573      0.686159
  C      -0.943623      5.975403      1.997820
  C      -1.935215      6.199208      2.933736
  C      -3.299504      6.029532      2.587326
  C      -6.381849      1.809730      5.447859
  C      -6.448117      0.474024      4.649998
  C      -7.397825      0.547896      3.494672
  N      -7.139015      1.517296      2.616767
  C      -7.971406      1.669686      1.559028
  N      -9.032924      0.944790      1.270338
  C      -9.312019     -0.077696      2.133828
  C     -10.413011     -0.923235      1.856031
  C     -10.716131     -1.969175      2.703441
  C      -9.940999     -2.203531      3.862264
  C      -8.861933     -1.396193      4.157734
  C      -8.515485     -0.319404      3.302412
  H      -2.321119      0.657259      2.788502
  H      -1.131465     -0.376013      3.594006
  H      -3.593790     -1.575738      4.262151
  H      -2.484137     -2.148018      3.031604
  H      -4.824099      0.930970     -0.226612
  H      -7.934637     -2.432598      0.047812
  H      -8.302043     -4.362995      1.594831
  H      -6.701543     -4.792592      3.454639
  H      -4.760323     -3.307708      3.804730
  H      -5.183534      4.762676      5.666605
  H      -4.255716      5.645743      6.897421
  H      -5.037964      7.179286      5.248144
  H      -3.265510      7.094536      5.106229
  H      -6.889539      5.422376      1.525430
  H      -2.875523      5.097905     -0.694714
  H      -0.478492      5.388822     -0.035551
  H       0.104555      6.090577      2.277537
  H      -1.669067      6.485512      3.950560
  H      -7.145551      1.787694      6.245320
  H      -6.675663      2.622977      4.761236
  H      -5.435565      0.302227      4.251509
  H      -6.675441     -0.365135      5.318067
  H      -7.720433      2.489169      0.877308
  H     -10.997310     -0.722394      0.956941
  H     -11.558296     -2.625864      2.477879
  H     -10.194791     -3.034457      4.522654
  H      -8.262378     -1.595894      5.045736
  N      -4.413791      2.731659      3.057226
  H      -3.824329      2.498459      2.252391
  H      -4.633648      3.728320      2.968720
  H      -5.321729      2.252531      2.901784
  N      -1.579243      2.844734      4.048411
  N      -0.614055      3.049851      3.492033
92
Coordinates from ORCA-job orca E -6196.611406420388
  N      -2.474529      0.590854      4.867174
  Mo     -3.341053      2.410041      5.012041
  N      -5.054729      2.018357      5.991742
  C      -4.999130      2.105060      7.443798
  C      -3.674026      1.520639      7.905873
  N      -2.561937      2.125838      7.110693
  C      -1.422655      1.183015      6.990354
  C      -1.794249      0.048989      6.033904
  C      -2.161091      3.448218      7.691485
  C      -2.012191      4.488789      6.572297
  N      -3.136293      4.348963      5.665957
  H      -0.863736     -0.475668      5.745608
  H      -2.419833     -0.704369      6.558112
  H      -0.579423      1.749021      6.571733
  H      -1.126437      0.790043      7.981904
  H      -1.959332      5.497897      7.023129
  H      -1.063548      4.327376      6.033863
  H      -2.969576      3.771618      8.362536
  H      -1.246366      3.333983      8.298476
  H      -5.823240      1.545324      7.924308
  H      -5.090136      3.155874      7.793815
  H      -3.681652      0.441654      7.703971
  H      -3.498652      1.671889      8.985731
  C      -2.134134     -0.060879      3.611450
  C      -3.031790     -1.279914      3.304734
  C      -4.080800     -1.066417      2.237530
  N      -3.930198     -0.056052      1.385846
  C      -4.848690      0.080162      0.394141
  N      -5.898524     -0.679948      0.154862
  C      -6.098710     -1.712236      1.031203
  C      -7.232265     -2.543592      0.863639
  C      -7.467036     -3.582895      1.742385
  C      -6.576013     -3.834018      2.809155
  C      -5.460145     -3.038824      2.994136
  C      -5.197577     -1.957097      2.116321
  C      -4.238536      5.253761      5.855719
  C      -4.225705      6.525047      4.935869
  C      -4.424330      6.180595      3.498776
  N      -5.686291      5.936176      3.113664
  C      -5.885224      5.563959      1.826219
  N      -4.977327      5.392121      0.877530
  C      -3.675985      5.608087      1.251068
  C      -2.643183      5.393482      0.308235
  C      -1.321013      5.572596      0.672696
  C      -0.984067      5.979600      1.981214
  C      -1.972192      6.199058      2.922489
  C      -3.337148      6.016784      2.584517
  C      -6.365502      1.792561      5.414895
  C      -6.440680      0.442830      4.640747
  C      -7.385137      0.509813      3.481966
  N      -7.096014      1.443527      2.575001
  C      -7.920199      1.582142      1.507849
  N      -9.002614      0.880325      1.239660
  C      -9.315882     -0.101189      2.137790
  C     -10.445672     -0.917750      1.887975
  C     -10.782208     -1.924494      2.768820
  C     -10.012859     -2.147568      3.934655
  C      -8.907619     -1.367024      4.203941
  C      -8.527645     -0.330023      3.314387
  H      -2.246585      0.652594      2.784083
  H      -1.073420     -0.378842      3.613958
  H      -3.522758     -1.602959      4.234640
  H      -2.413441     -2.137706      2.984141
  H      -4.683269      0.923993     -0.284278
  H      -7.910164     -2.322081      0.038418
  H      -8.352233     -4.209740      1.620624
  H      -6.775925     -4.659286      3.494840
  H      -4.781395     -3.242287      3.822854
  H      -5.192925      4.734940      5.663191
  H      -4.276928      5.622352      6.899503
  H      -5.066575      7.158466      5.254022
  H      -3.293009      7.079212      5.103401
  H      -6.927288      5.370839      1.547636
  H      -2.924854      5.075582     -0.696801
  H      -0.526742      5.391177     -0.053656
  H       0.064840      6.101966      2.254590
  H      -1.702602      6.487694      3.937849
  H      -7.148890      1.800869      6.193652
  H      -6.626162      2.596646      4.704959
  H      -5.428592      0.257483      4.246553
  H      -6.677651     -0.380590      5.324831
  H      -7.643350      2.368960      0.798386
  H     -11.023515     -0.726604      0.982572
  H     -11.647910     -2.557646      2.566379
  H     -10.292768     -2.948412      4.621176
  H      -8.314082     -1.558047      5.097963
  N      -4.379544      2.699558      3.039521
  H      -3.781269      2.454550      2.244356
  H      -4.586629      3.696873      2.939330
  H      -5.286345      2.220480      2.876790
  N      -1.555580      2.851764      4.075767
  N      -0.581912      3.061015      3.537762
92
Coordinates from ORCA-job orca E -6196.612172479702
  N      -2.437712      0.582278      4.877186
  Mo     -3.322532      2.391775      5.019859
  N      -5.038769      1.992188      5.986274
  C      -5.003028      2.074869      7.438707
  C      -3.675720      1.504546      7.912906
  N      -2.564268      2.120225      7.124893
  C      -1.414051      1.188832      7.014858
  C      -1.764952      0.050175      6.055394
  C      -2.183537      3.447351      7.709276
  C      -2.030202      4.490108      6.591639
  N      -3.142981      4.339000      5.672349
  H      -0.827379     -0.467492      5.779449
  H      -2.391075     -0.706218      6.574565
  H      -0.574124      1.763541      6.601289
  H      -1.122126      0.800303      8.009207
  H      -1.992031      5.499220      7.043751
  H      -1.073720      4.337934      6.064980
  H      -3.006196      3.763896      8.366380
  H      -1.277021      3.343254      8.330299
  H      -5.824663      1.500397      7.906166
  H      -5.114441      3.122838      7.790846
  H      -3.671745      0.425546      7.710360
  H      -3.510477      1.657957      8.993840
  C      -2.067034     -0.068673      3.627918
  C      -2.966480     -1.279853      3.291765
  C      -3.998295     -1.040725      2.213019
  N      -3.793118     -0.049598      1.349318
  C      -4.688280      0.111594      0.341537
  N      -5.766024     -0.607005      0.094028
  C      -6.023759     -1.615673      0.982726
  C      -7.191565     -2.397453      0.809450
  C      -7.489025     -3.409668      1.700873
  C      -6.626962     -3.683392      2.785705
  C      -5.477508     -2.939035      2.975484
  C      -5.150453     -1.884099      2.086103
  C      -4.259010      5.228505      5.857461
  C      -4.266687      6.495783      4.931223
  C      -4.479851      6.139664      3.498880
  N      -5.744933      5.889240      3.128601
  C      -5.956388      5.505569      1.846276
  N      -5.057915      5.329452      0.888920
  C      -3.753758      5.552945      1.247194
  C      -2.729758      5.330921      0.296154
  C      -1.404530      5.512795      0.646921
  C      -1.054810      5.930724      1.948899
  C      -2.034075      6.158063      2.897657
  C      -3.401816      5.972269      2.574230
  C      -6.341966      1.773988      5.388751
  C      -6.425607      0.408719      4.642793
  C      -7.364189      0.466291      3.479405
  N      -7.041711      1.357295      2.540743
  C      -7.860746      1.485492      1.467359
  N      -8.968458      0.814226      1.223380
  C      -9.316993     -0.121322      2.156910
  C     -10.479139     -0.901698      1.938835
  C     -10.850482     -1.863132      2.854948
  C     -10.085296     -2.075408      4.026348
  C      -8.950771     -1.327844      4.266150
  C      -8.535739     -0.337712      3.339987
  H      -2.152093      0.644041      2.796184
  H      -1.009583     -0.392762      3.659411
  H      -3.462885     -1.619917      4.211189
  H      -2.344825     -2.128751      2.952846
  H      -4.479313      0.941957     -0.341720
  H      -7.845973     -2.157145     -0.029537
  H      -8.400842     -3.996336      1.575867
  H      -6.876947     -4.485600      3.482303
  H      -4.823073     -3.159783      3.819035
  H      -5.205973      4.696101      5.664233
  H      -4.302620      5.598948      6.900206
  H      -5.108176      7.125991      5.253625
  H      -3.333997      7.054220      5.084734
  H      -7.000439      5.303482      1.580555
  H      -3.020784      5.003222     -0.703072
  H      -0.617032      5.325285     -0.084864
  H      -0.003368      6.054586      2.211348
  H      -1.754715      6.452775      3.908628
  H      -7.143119      1.812275      6.148568
  H      -6.570341      2.565827      4.655118
  H      -5.414033      0.208774      4.253403
  H      -6.672217     -0.396051      5.345212
  H      -7.556182      2.236063      0.730035
  H     -11.052112     -0.719652      1.028415
  H     -11.741450     -2.468312      2.678010
  H     -10.392928     -2.840922      4.740748
  H      -8.362357     -1.509364      5.165591
  N      -4.325672      2.654732      3.019706
  H      -3.713846      2.392581      2.240161
  H      -4.522908      3.650539      2.898461
  H      -5.228533      2.170693      2.848972
  N      -1.522479      2.857637      4.110418
  N      -0.535500      3.070022      3.594383
92
Coordinates from ORCA-job orca E -6196.612741873478
  N      -2.419066      0.562808      4.896777
  Mo     -3.315483      2.366992      5.025508
  N      -5.029320      1.974682      5.990589
  C      -5.007666      2.060127      7.442614
  C      -3.678717      1.502453      7.927157
  N      -2.569924      2.120070      7.138559
  C      -1.412275      1.196355      7.039549
  C      -1.749811      0.047799      6.087015
  C      -2.203721      3.454407      7.715346
  C      -2.052727      4.491234      6.591618
  N      -3.157741      4.323039      5.665806
  H      -0.807452     -0.465868      5.821997
  H      -2.375245     -0.707537      6.608012
  H      -0.576015      1.775526      6.624537
  H      -1.121669      0.818279      8.038085
  H      -2.028326      5.503579      7.036970
  H      -1.091045      4.345013      6.073116
  H      -3.034385      3.768927      8.363316
  H      -1.301352      3.361836      8.343935
  H      -5.826801      1.476290      7.902557
  H      -5.134744      3.106995      7.792147
  H      -3.665749      0.422185      7.731897
  H      -3.518092      1.665306      9.007234
  C      -2.023995     -0.090840      3.655161
  C      -2.936700     -1.282283      3.283277
  C      -3.942121     -1.003036      2.189459
  N      -3.673584     -0.024216      1.327626
  C      -4.535661      0.174376      0.299764
  N      -5.637254     -0.497794      0.024936
  C      -5.959147     -1.492347      0.908727
  C      -7.154822     -2.223376      0.705997
  C      -7.521843     -3.217393      1.591837
  C      -6.702596     -3.523018      2.700709
  C      -5.526183     -2.830598      2.918721
  C      -5.127149     -1.794843      2.035998
  C      -4.285608      5.200519      5.842453
  C      -4.307436      6.461489      4.908465
  C      -4.515311      6.096955      3.477569
  N      -5.775600      5.826809      3.107393
  C      -5.980681      5.434700      1.826466
  N      -5.079536      5.272947      0.868987
  C      -3.779686      5.519206      1.227174
  C      -2.750989      5.308033      0.278323
  C      -1.429442      5.507182      0.631296
  C      -1.087336      5.935231      1.932390
  C      -2.070886      6.153219      2.877999
  C      -3.434685      5.946253      2.553449
  C      -6.328042      1.753262      5.382110
  C      -6.414643      0.369029      4.674196
  C      -7.349447      0.402815      3.506832
  N      -7.002544      1.247113      2.533144
  C      -7.821586      1.357508      1.457583
  N      -8.949182      0.708343      1.242090
  C      -9.321298     -0.180446      2.212302
  C     -10.505519     -0.936542      2.028473
  C     -10.900147     -1.850738      2.982808
  C     -10.136890     -2.038330      4.159618
  C      -8.981316     -1.312505      4.366623
  C      -8.543513     -0.371644      3.400853
  H      -2.071148      0.623662      2.821746
  H      -0.974289     -0.431610      3.718467
  H      -3.449661     -1.634221      4.188263
  H      -2.319313     -2.128966      2.930748
  H      -4.277324      0.997168     -0.375967
  H      -7.775297     -1.956657     -0.150619
  H      -8.456415     -3.761657      1.445745
  H      -7.006988     -4.309256      3.393821
  H      -4.905233     -3.077491      3.780007
  H      -5.225137      4.654762      5.649028
  H      -4.334728      5.575883      6.882823
  H      -5.156735      7.083159      5.226539
  H      -3.380533      7.029852      5.060024
  H      -7.020529      5.211834      1.560772
  H      -3.035763      4.972387     -0.720037
  H      -0.637704      5.325422     -0.096739
  H      -0.038312      6.074717      2.196096
  H      -1.796766      6.455178      3.888089
  H      -7.139290      1.820215      6.129055
  H      -6.534785      2.527324      4.624484
  H      -5.403577      0.156261      4.289780
  H      -6.664591     -0.414112      5.399338
  H      -7.498861      2.071597      0.692272
  H     -11.076428     -0.773988      1.113103
  H     -11.807851     -2.437968      2.832620
  H     -10.463244     -2.766208      4.904327
  H      -8.394983     -1.473167      5.271335
  N      -4.291614      2.581816      3.001440
  H      -3.673183      2.286359      2.238874
  H      -4.476605      3.574023      2.843763
  H      -5.195809      2.096389      2.837857
  N      -1.504049      2.845524      4.127774
  N      -0.505746      3.055156      3.628617
92
Coordinates from ORCA-job orca E -6196.613352790037
  N      -2.419261      0.561580      4.905397
  Mo     -3.311317      2.368177      5.031968
  N      -5.030831      1.987681      5.988080
  C      -5.018428      2.060303      7.440834
  C      -3.692819      1.499755      7.930294
  N      -2.579718      2.118383      7.149924
  C      -1.422053      1.194741      7.054138
  C      -1.755859      0.047436      6.099495
  C      -2.214829      3.451337      7.729864
  C      -2.054101      4.487104      6.607186
  N      -3.153787      4.323079      5.675068
  H      -0.812487     -0.466915      5.839475
  H      -2.384601     -0.707611      6.616183
  H      -0.584162      1.775193      6.644333
  H      -1.135750      0.815224      8.053354
  H      -2.029961      5.499443      7.052410
  H      -1.089527      4.338396      6.094662
  H      -3.048687      3.767258      8.372839
  H      -1.317219      3.355443      8.364499
  H      -5.840629      1.472644      7.889923
  H      -5.148581      3.104044      7.798361
  H      -3.678728      0.420192      7.732304
  H      -3.536618      1.659642      9.011414
  C      -2.014611     -0.088613      3.665655
  C      -2.917719     -1.281904      3.278584
  C      -3.926653     -0.996962      2.190476
  N      -3.654331     -0.017475      1.329238
  C      -4.508579      0.176341      0.294773
  N      -5.603150     -0.502782      0.009967
  C      -5.926271     -1.500952      0.889578
  C      -7.110773     -2.244754      0.670742
  C      -7.479637     -3.243116      1.550889
  C      -6.672276     -3.540294      2.670107
  C      -5.505945     -2.835792      2.903383
  C      -5.106023     -1.795404      2.027076
  C      -4.279847      5.202329      5.849068
  C      -4.291270      6.460248      4.914034
  C      -4.516049      6.095608      3.485991
  N      -5.784219      5.850918      3.128453
  C      -6.010524      5.467237      1.849340
  N      -5.123563      5.292762      0.881845
  C      -3.815695      5.512238      1.226787
  C      -2.802343      5.289309      0.264200
  C      -1.473855      5.463519      0.601737
  C      -1.108881      5.876589      1.901682
  C      -2.076867      6.106765      2.859816
  C      -3.447930      5.927261      2.550291
  C      -6.328756      1.777740      5.373999
  C      -6.417481      0.395223      4.666481
  C      -7.360771      0.428873      3.506211
  N      -7.019975      1.271448      2.528813
  C      -7.848028      1.383134      1.461221
  N      -8.976580      0.732501      1.254632
  C      -9.341425     -0.155944      2.228056
  C     -10.520861     -0.919978      2.049973
  C     -10.905068     -1.836996      3.006372
  C     -10.136676     -2.018268      4.179994
  C      -8.984462     -1.285088      4.380541
  C      -8.556561     -0.343291      3.411505
  H      -2.051129      0.628240      2.833753
  H      -0.965483     -0.428325      3.741335
  H      -3.423777     -1.655736      4.178984
  H      -2.291030     -2.115021      2.911051
  H      -4.249880      1.000402     -0.378913
  H      -7.722931     -1.983413     -0.193141
  H      -8.408502     -3.794366      1.394395
  H      -6.977288     -4.329347      3.359366
  H      -4.892796     -3.078288      3.771350
  H      -5.220564      4.659263      5.654803
  H      -4.328911      5.579658      6.888605
  H      -5.130531      7.092594      5.237781
  H      -3.357055      7.017915      5.058034
  H      -7.057296      5.270344      1.592919
  H      -3.105084      4.966373     -0.732876
  H      -0.694343      5.274294     -0.137693
  H      -0.054693      5.997565      2.153240
  H      -1.785251      6.400178      3.867237
  H      -7.141639      1.852079      6.118244
  H      -6.526483      2.553224      4.615793
  H      -5.408305      0.186643      4.274697
  H      -6.659283     -0.391084      5.390862
  H      -7.529795      2.093185      0.691518
  H     -11.096228     -0.762728      1.136703
  H     -11.807023     -2.432814      2.858693
  H     -10.455165     -2.747645      4.926307
  H      -8.392153     -1.441372      5.281889
  N      -4.270111      2.571374      2.995862
  H      -3.656214      2.238761      2.244482
  H      -4.425544      3.565201      2.812828
  H      -5.187579      2.108925      2.838788
  N      -1.490971      2.846191      4.147047
  N      -0.485552      3.051697      3.661140
92
Coordinates from ORCA-job orca E -6196.613922708236
  N      -2.405475      0.559608      4.918916
  Mo     -3.299413      2.365890      5.040116
  N      -5.028176      1.993026      5.979788
  C      -5.028118      2.054880      7.433583
  C      -3.706493      1.494199      7.932509
  N      -2.586126      2.114280      7.163309
  C      -1.428052      1.190760      7.075065
  C      -1.755339      0.044356      6.118358
  C      -2.223403      3.446685      7.745409
  C      -2.052724      4.480049      6.622755
  N      -3.147297      4.319031      5.684585
  H      -0.809931     -0.471915      5.867970
  H      -2.390274     -0.710013      6.627945
  H      -0.586373      1.771304      6.673588
  H      -1.149198      0.809161      8.075883
  H      -2.028489      5.492891      7.067342
  H      -1.085344      4.328709      6.115987
  H      -3.060486      3.764375      8.383254
  H      -1.330643      3.348944      8.386705
  H      -5.854228      1.464263      7.871158
  H      -5.162399      3.096237      7.797400
  H      -3.689828      0.414988      7.733701
  H      -3.558867      1.652278      9.015263
  C      -1.985464     -0.084484      3.682449
  C      -2.883168     -1.272416      3.270210
  C      -3.890769     -0.975686      2.184366
  N      -3.606445     -0.002306      1.318490
  C      -4.456382      0.193633      0.280702
  N      -5.553735     -0.479640     -0.004313
  C      -5.888758     -1.470641      0.879222
  C      -7.076841     -2.206896      0.659051
  C      -7.457312     -3.197537      1.543201
  C      -6.659303     -3.492347      2.669389
  C      -5.489812     -2.793282      2.904775
  C      -5.077451     -1.763089      2.022987
  C      -4.274451      5.196507      5.858940
  C      -4.282767      6.450751      4.921546
  C      -4.534226      6.080739      3.499293
  N      -5.811921      5.858269      3.164121
  C      -6.067111      5.475224      1.890854
  N      -5.200048      5.279836      0.910296
  C      -3.882575      5.475695      1.231968
  C      -2.890413      5.233570      0.251918
  C      -1.553495      5.386196      0.564926
  C      -1.158625      5.794435      1.857955
  C      -2.105060      6.043924      2.832132
  C      -3.484842      5.888826      2.547061
  C      -6.322485      1.791843      5.355891
  C      -6.409422      0.410830      4.648800
  C      -7.358461      0.443009      3.493939
  N      -7.019851      1.283215      2.514138
  C      -7.849516      1.392431      1.448659
  N      -8.978512      0.741149      1.246564
  C      -9.343530     -0.143057      2.223690
  C     -10.523399     -0.906575      2.050375
  C     -10.909050     -1.817386      3.012852
  C     -10.140616     -1.993188      4.186528
  C      -8.986008     -1.262202      4.380953
  C      -8.556729     -0.326472      3.406343
  H      -2.000208      0.639625      2.856765
  H      -0.939376     -0.431901      3.775355
  H      -3.389257     -1.668941      4.161539
  H      -2.249644     -2.094522      2.890242
  H      -4.186249      1.007594     -0.400655
  H      -7.682720     -1.946957     -0.209571
  H      -8.388539     -3.744061      1.384391
  H      -6.973143     -4.274562      3.362399
  H      -4.883564     -3.033792      3.778360
  H      -5.215212      4.652660      5.669113
  H      -4.321908      5.577829      6.897332
  H      -5.110263      7.093955      5.254623
  H      -3.341639      7.000305      5.049884
  H      -7.121887      5.302941      1.651758
  H      -3.216622      4.915568     -0.739329
  H      -0.790818      5.184401     -0.189105
  H      -0.098143      5.898061      2.090529
  H      -1.790695      6.335689      3.833241
  H      -7.139286      1.874694      6.094782
  H      -6.511087      2.567707      4.595404
  H      -5.400307      0.207346      4.254136
  H      -6.645080     -0.379845      5.370605
  H      -7.531996      2.097108      0.674616
  H     -11.099873     -0.753551      1.137093
  H     -11.812475     -2.412050      2.868988
  H     -10.461050     -2.716312      4.938061
  H      -8.393851     -1.412882      5.283364
  N      -4.238868      2.551129      2.992135
  H      -3.631257      2.172945      2.256595
  H      -4.357601      3.544348      2.776811
  H      -5.169860      2.117271      2.840847
  N      -1.472438      2.847645      4.173990
  N      -0.462055      3.052617      3.703440
92
Coordinates from ORCA-job orca E -6196.614438578595
  N      -2.396744      0.551438      4.938063
  Mo     -3.286359      2.362474      5.043958
  N      -5.023698      2.009599      5.970869
  C      -5.034335      2.068708      7.425204
  C      -3.720103      1.502044      7.936194
  N      -2.589515      2.113751      7.175930
  C      -1.434804      1.185479      7.098514
  C      -1.758367      0.037795      6.143458
  C      -2.223298      3.445820      7.755433
  C      -2.044760      4.472861      6.629053
  N      -3.137275      4.310831      5.688745
  H      -0.812255     -0.482083      5.902463
  H      -2.399336     -0.713963      6.648985
  H      -0.587514      1.762131      6.703533
  H      -1.164621      0.804878      8.102358
  H      -2.019682      5.487990      7.068588
  H      -1.076213      4.316613      6.126522
  H      -3.059823      3.768936      8.391440
  H      -1.332772      3.345696      8.399447
  H      -5.867577      1.482090      7.853956
  H      -5.166709      3.110071      7.790261
  H      -3.706288      0.421852      7.742846
  H      -3.580690      1.663511      9.019632
  C      -1.964321     -0.090518      3.704614
  C      -2.858517     -1.271771      3.270582
  C      -3.863056     -0.961524      2.186647
  N      -3.571078      0.018660      1.329414
  C      -4.415937      0.225237      0.289375
  N      -5.513788     -0.442433     -0.004508
  C      -5.857364     -1.438238      0.870735
  C      -7.046278     -2.168133      0.639775
  C      -7.434851     -3.164065      1.514922
  C      -6.645260     -3.468633      2.643952
  C      -5.474545     -2.774574      2.890192
  C      -5.052940     -1.741722      2.016395
  C      -4.265325      5.188267      5.866070
  C      -4.276020      6.440119      4.927850
  C      -4.553216      6.068893      3.510552
  N      -5.838243      5.859661      3.197500
  C      -6.118689      5.474808      1.930605
  N      -5.270256      5.266238      0.937043
  C      -3.945323      5.448891      1.235733
  C      -2.971707      5.189285      0.241363
  C      -1.628198      5.326335      0.532346
  C      -1.207958      5.737050      1.816879
  C      -2.135376      6.004028      2.804100
  C      -3.521636      5.863351      2.542188
  C      -6.317213      1.809053      5.342622
  C      -6.404014      0.428760      4.638728
  C      -7.356769      0.457567      3.486600
  N      -7.020530      1.297276      2.505567
  C      -7.850063      1.403088      1.440570
  N      -8.978129      0.749206      1.240369
  C      -9.342633     -0.132923      2.219587
  C     -10.522447     -0.896525      2.050142
  C     -10.910219     -1.801111      3.018530
  C     -10.142681     -1.971112      4.192952
  C      -8.986409     -1.241308      4.382805
  C      -8.555546     -0.311362      3.403156
  H      -1.957608      0.638915      2.883716
  H      -0.922532     -0.447277      3.813756
  H      -3.366711     -1.685865      4.152890
  H      -2.220052     -2.085797      2.882046
  H      -4.141242      1.043430     -0.384969
  H      -7.646796     -1.900837     -0.230322
  H      -8.366259     -3.706702      1.345677
  H      -6.964908     -4.254108      3.330511
  H      -4.874957     -3.022272      3.766295
  H      -5.205852      4.642457      5.683319
  H      -4.307184      5.571989      6.903914
  H      -5.094237      7.089685      5.271591
  H      -3.330645      6.985519      5.041642
  H      -7.179486      5.318091      1.708623
  H      -3.317677      4.870410     -0.742880
  H      -0.880023      5.109751     -0.232014
  H      -0.142766      5.829044      2.032136
  H      -1.801527      6.297817      3.798355
  H      -7.133652      1.898606      6.080872
  H      -6.503198      2.584637      4.580793
  H      -5.395315      0.225931      4.242865
  H      -6.635472     -0.364452      5.359417
  H      -7.534591      2.106779      0.664939
  H     -11.099932     -0.747710      1.136810
  H     -11.814945     -2.395021      2.878033
  H     -10.465743     -2.687595      4.949681
  H      -8.395767     -1.384921      5.287417
  N      -4.202872      2.515717      2.983674
  H      -3.605264      2.078108      2.271608
  H      -4.279783      3.501679      2.720720
  H      -5.148272      2.113867      2.840691
  N      -1.451719      2.839402      4.191691
  N      -0.435935      3.041307      3.733700
92
Coordinates from ORCA-job orca E -6196.614947516099
  N      -2.387871      0.550248      4.943994
  Mo     -3.275493      2.364206      5.046861
  N      -5.020440      2.021024      5.961559
  C      -5.037660      2.074570      7.416494
  C      -3.729124      1.500710      7.933950
  N      -2.589992      2.108434      7.182933
  C      -1.438445      1.176190      7.110969
  C      -1.759803      0.031558      6.151995
  C      -2.220719      3.437703      7.766860
  C      -2.034328      4.464740      6.642318
  N      -3.125818      4.306754      5.699098
  H      -0.814041     -0.491918      5.917104
  H      -2.406668     -0.718962      6.652045
  H      -0.586199      1.750162      6.722865
  H      -1.175322      0.792305      8.115602
  H      -2.006275      5.479701      7.082218
  H      -1.065280      4.305157      6.142674
  H      -3.057320      3.762672      8.401992
  H      -1.332357      3.333375      8.413255
  H      -5.876098      1.490212      7.837980
  H      -5.167752      3.114953      7.785339
  H      -3.718744      0.420475      7.739959
  H      -3.596715      1.659783      9.018669
  C      -1.947803     -0.090390      3.711786
  C      -2.833678     -1.274498      3.271113
  C      -3.840411     -0.966496      2.189528
  N      -3.543849      0.005988      1.324411
  C      -4.387017      0.206434      0.281157
  N      -5.486802     -0.459397     -0.007228
  C      -5.836508     -1.445166      0.877153
  C      -7.027867     -2.171728      0.651273
  C      -7.420591     -3.159649      1.534143
  C      -6.634198     -3.457430      2.666997
  C      -5.460684     -2.765795      2.908605
  C      -5.033755     -1.742638      2.025952
  C      -4.252513      5.186561      5.880978
  C      -4.265843      6.437938      4.942278
  C      -4.569171      6.066834      3.529526
  N      -5.861106      5.870186      3.237497
  C      -6.165469      5.486084      1.976087
  N      -5.335524      5.266426      0.969522
  C      -4.004078      5.437511      1.245787
  C      -3.049060      5.165583      0.236610
  C      -1.699547      5.290554      0.505440
  C      -1.254625      5.701105      1.781819
  C      -2.163325      5.980214      2.783220
  C      -3.555438      5.851078      2.544569
  C      -6.311776      1.822747      5.327405
  C      -6.397827      0.444882      4.620631
  C      -7.349727      0.475524      3.467800
  N      -7.013427      1.318888      2.489937
  C      -7.838951      1.422830      1.421783
  N      -8.965462      0.767375      1.217586
  C      -9.333368     -0.113702      2.196104
  C     -10.516306     -0.872234      2.026280
  C     -10.910301     -1.772411      2.996403
  C     -10.144250     -1.944822      4.171519
  C      -8.984251     -1.221050      4.361354
  C      -8.548219     -0.293626      3.381481
  H      -1.933104      0.639976      2.891699
  H      -0.907154     -0.448700      3.828485
  H      -3.336764     -1.699938      4.150606
  H      -2.187711     -2.080594      2.877934
  H      -4.109271      1.018586     -0.399195
  H      -7.626482     -1.910466     -0.222039
  H      -8.351790     -3.702619      1.365647
  H      -6.957228     -4.236079      3.359742
  H      -4.864244     -3.008191      3.788210
  H      -5.194474      4.641955      5.704094
  H      -4.288433      5.570420      6.919025
  H      -5.073373      7.095053      5.296783
  H      -3.315212      6.977124      5.041200
  H      -7.231435      5.340419      1.771922
  H      -3.414106      4.847104     -0.740902
  H      -0.966076      5.064693     -0.270493
  H      -0.185222      5.783070      1.979575
  H      -1.810934      6.273225      3.771362
  H      -7.130911      1.915265      6.062298
  H      -6.493176      2.599992      4.565861
  H      -5.388521      0.242233      4.225683
  H      -6.629348     -0.351742      5.337912
  H      -7.523156      2.127929      0.647345
  H     -11.093294     -0.721762      1.112868
  H     -11.820108     -2.359232      2.857258
  H     -10.472599     -2.657085      4.930048
  H      -8.396366     -1.364456      5.267952
  N      -4.181463      2.507196      2.983200
  H      -3.602267      2.016507      2.288562
  H      -4.209837      3.485911      2.685288
  H      -5.142969      2.144587      2.846291
  N      -1.438919      2.843188      4.206464
  N      -0.421061      3.047597      3.754671
92
Coordinates from ORCA-job orca E -6196.615484839182
  N      -2.370539      0.551009      4.953616
  Mo     -3.256232      2.368597      5.052329
  N      -5.009980      2.036225      5.952885
  C      -5.034461      2.086040      7.408282
  C      -3.733560      1.501686      7.933845
  N      -2.584037      2.103883      7.194135
  C      -1.436937      1.166155      7.130127
  C      -1.755382      0.025568      6.165481
  C      -2.211685      3.429832      7.784561
  C      -2.016758      4.458844      6.663286
  N      -3.107245      4.303277      5.716639
  H      -0.810537     -0.502376      5.937792
  H      -2.409779     -0.723084      6.659079
  H      -0.578529      1.736422      6.749904
  H      -1.183427      0.779167      8.136022
  H      -1.986960      5.473324      7.103809
  H      -1.046944      4.296712      6.166991
  H      -3.048874      3.755838      8.418537
  H      -1.325688      3.320902      8.433410
  H      -5.879484      1.505809      7.822264
  H      -5.160712      3.125847      7.779654
  H      -3.728500      0.421451      7.738224
  H      -3.610323      1.657502      9.020157
  C      -1.918403     -0.088716      3.723845
  C      -2.795555     -1.278052      3.279264
  C      -3.805141     -0.972997      2.200225
  N      -3.507430     -0.001497      1.333991
  C      -4.351022      0.199911      0.290556
  N      -5.453067     -0.462751      0.004135
  C      -5.806381     -1.444608      0.891791
  C      -7.001683     -2.165585      0.669200
  C      -7.397330     -3.150488      1.554810
  C      -6.611113     -3.449284      2.687392
  C      -5.433434     -2.763128      2.925996
  C      -5.002064     -1.744125      2.040163
  C      -4.233092      5.185525      5.903606
  C      -4.257181      6.431841      4.957944
  C      -4.603306      6.054546      3.555628
  N      -5.905325      5.874888      3.298437
  C      -6.247119      5.483640      2.048477
  N      -5.447032      5.241393      1.022880
  C      -4.106470      5.395931      1.263187
  C      -3.181150      5.096616      0.234118
  C      -1.823248      5.202780      0.468166
  C      -1.340001      5.621740      1.727794
  C      -2.218998      5.927456      2.748252
  C      -3.618813      5.816862      2.546298
  C      -6.298705      1.841747      5.310574
  C      -6.389863      0.466818      4.599683
  C      -7.335947      0.506718      3.441685
  N      -6.991064      1.353812      2.469580
  C      -7.806562      1.459930      1.393483
  N      -8.932952      0.807195      1.178276
  C      -9.313056     -0.071367      2.154204
  C     -10.501972     -0.819491      1.977437
  C     -10.910187     -1.715211      2.945555
  C     -10.151102     -1.895781      4.124570
  C      -8.985313     -1.183077      4.321230
  C      -8.536367     -0.257962      3.345066
  H      -1.898058      0.640163      2.902391
  H      -0.878226     -0.444950      3.848662
  H      -3.291034     -1.713808      4.157365
  H      -2.141559     -2.075048      2.879927
  H      -4.071911      1.012357     -0.389119
  H      -7.600787     -1.903984     -0.203871
  H      -8.329867     -3.691287      1.386474
  H      -6.936905     -4.224901      3.382422
  H      -4.838437     -3.006681      3.806216
  H      -5.176763      4.640538      5.737781
  H      -4.258433      5.572387      6.940619
  H      -5.048428      7.100112      5.327830
  H      -3.299016      6.962279      5.028670
  H      -7.320199      5.350569      1.873588
  H      -3.575590      4.771304     -0.729746
  H      -1.113036      4.954997     -0.322491
  H      -0.264802      5.688204      1.898084
  H      -1.837818      6.225167      3.724324
  H      -7.121950      1.937571      6.040452
  H      -6.471734      2.621803      4.550052
  H      -5.380626      0.256781      4.207973
  H      -6.629034     -0.330978      5.313451
  H      -7.483062      2.166309      0.622667
  H     -11.073308     -0.663617      1.061258
  H     -11.826831     -2.290682      2.802675
  H     -10.490083     -2.605078      4.881420
  H      -8.403852     -1.332173      5.231239
  N      -4.146920      2.503803      2.985399
  H      -3.586063      1.962005      2.311242
  H      -4.125759      3.471334      2.651570
  H      -5.121912      2.177300      2.848838
  N      -1.417905      2.851685      4.225248
  N      -0.398271      3.061584      3.777464
92
Coordinates from ORCA-job orca E -6196.615964369807
  N      -2.351323      0.546653      4.959851
  Mo     -3.237149      2.365892      5.054570
  N      -4.999357      2.041398      5.942352
  C      -5.030367      2.088415      7.397720
  C      -3.735991      1.495001      7.930065
  N      -2.578076      2.094000      7.201421
  C      -1.434146      1.152567      7.146050
  C      -1.749022      0.015309      6.176058
  C      -2.206110      3.417042      7.798853
  C      -2.003162      4.448960      6.681745
  N      -3.090641      4.295809      5.729834
  H      -0.805207     -0.516960      5.955616
  H      -2.411035     -0.730779      6.663491
  H      -0.570831      1.720094      6.772528
  H      -1.189906      0.763778      8.153296
  H      -1.973298      5.462565      7.123294
  H      -1.031712      4.285146      6.189532
  H      -3.045675      3.742591      8.429758
  H      -1.323294      3.304842      8.451278
  H      -5.880700      1.511565      7.805745
  H      -5.153799      3.127830      7.770354
  H      -3.735178      0.415445      7.730564
  H      -3.621506      1.646367      9.017938
  C      -1.887411     -0.093728      3.734551
  C      -2.756162     -1.291016      3.291473
  C      -3.774302     -0.989972      2.219380
  N      -3.478705     -0.021970      1.348083
  C      -4.325675      0.177583      0.306902
  N      -5.430673     -0.482971      0.026925
  C      -5.783837     -1.459006      0.921300
  C      -6.983209     -2.176193      0.707036
  C      -7.379192     -3.154974      1.599441
  C      -6.589147     -3.451288      2.729922
  C      -5.407087     -2.769926      2.960093
  C      -4.974783     -1.756667      2.067830
  C      -4.214978      5.180493      5.921432
  C      -4.249336      6.424041      4.971570
  C      -4.632476      6.048547      3.578162
  N      -5.941545      5.876999      3.353167
  C      -6.315672      5.485307      2.112493
  N      -5.543447      5.237309      1.067166
  C      -4.196486      5.384687      1.274176
  C      -3.297973      5.072116      0.225574
  C      -1.933815      5.164477      0.428491
  C      -1.417593      5.584162      1.674391
  C      -2.270001      5.903256      2.713414
  C      -3.674946      5.805045      2.544716
  C      -6.286015      1.857862      5.293082
  C      -6.388641      0.485278      4.579351
  C      -7.327052      0.538117      3.415252
  N      -6.970725      1.388219      2.450057
  C      -7.775340      1.499470      1.365781
  N      -8.902127      0.851427      1.137983
  C      -9.296272     -0.024947      2.110029
  C     -10.490524     -0.762829      1.923158
  C     -10.913334     -1.656342      2.886329
  C     -10.163308     -1.846437      4.070220
  C      -8.993037     -1.144162      4.276817
  C      -8.530371     -0.219890      3.306589
  H      -1.867769      0.630878      2.909503
  H      -0.845796     -0.442635      3.865409
  H      -3.237998     -1.737544      4.171331
  H      -2.095184     -2.076844      2.881032
  H      -4.046275      0.987733     -0.375464
  H      -7.585259     -1.916519     -0.164511
  H      -8.314412     -3.693111      1.437218
  H      -6.915537     -4.221892      3.430222
  H      -4.809989     -3.012536      3.839173
  H      -5.160813      4.636311      5.764197
  H      -4.230464      5.568686      6.957684
  H      -5.026051      7.100400      5.356897
  H      -3.284967      6.945678      5.018661
  H      -7.393452      5.357962      1.964350
  H      -3.717768      4.744661     -0.726746
  H      -1.244296      4.904498     -0.376175
  H      -0.338293      5.639364      1.820156
  H      -1.864016      6.199024      3.679861
  H      -7.113404      1.959249      6.017521
  H      -6.447141      2.641020      4.533564
  H      -5.380668      0.263185      4.190833
  H      -6.640272     -0.310162      5.291241
  H      -7.441943      2.206924      0.600083
  H     -11.053857     -0.600558      1.003196
  H     -11.834876     -2.221807      2.736628
  H     -10.512566     -2.555450      4.822585
  H      -8.418441     -1.301961      5.189579
  N      -4.109107      2.492838      2.983915
  H      -3.564712      1.907259      2.331491
  H      -4.040862      3.447282      2.618723
  H      -5.094192      2.198791      2.842985
  N      -1.399089      2.857205      4.238409
  N      -0.380043      3.075384      3.790803
92
Coordinates from ORCA-job orca E -6196.616378753292
  N      -2.331192      0.541808      4.965666
  Mo     -3.219101      2.360180      5.057131
  N      -4.988610      2.041094      5.933936
  C      -5.026610      2.084316      7.389154
  C      -3.737121      1.485438      7.927306
  N      -2.573166      2.084079      7.208448
  C      -1.430409      1.141172      7.160567
  C      -1.740813      0.006423      6.186315
  C      -2.203691      3.405365      7.811212
  C      -1.994782      4.439660      6.697423
  N      -3.078922      4.288545      5.741157
  H      -0.797183     -0.528636      5.972416
  H      -2.409325     -0.737876      6.667165
  H      -0.563941      1.707907      6.792983
  H      -1.193969      0.751213      8.169076
  H      -1.966140      5.452544      7.140055
  H      -1.021531      4.275067      6.208619
  H      -3.046251      3.729957      8.438493
  H      -1.323992      3.290944      8.467373
  H      -5.880746      1.508946      7.791504
  H      -5.149378      3.123218      7.763277
  H      -3.738276      0.406936      7.723048
  H      -3.629787      1.632225      9.016568
  C      -1.854226     -0.096900      3.745379
  C      -2.712803     -1.301477      3.299909
  C      -3.740964     -1.002116      2.236964
  N      -3.450638     -0.035131      1.361973
  C      -4.303635      0.163611      0.326117
  N      -5.411071     -0.496358      0.053837
  C      -5.760065     -1.469365      0.953333
  C      -6.962979     -2.183874      0.749336
  C      -7.356661     -3.157725      1.647950
  C      -6.559692     -3.452425      2.774019
  C      -5.373895     -2.774572      2.993806
  C      -4.944100     -1.765680      2.095387
  C      -4.203668      5.172103      5.935771
  C      -4.245909      6.410517      4.980307
  C      -4.661093      6.033355      3.596954
  N      -5.975950      5.871832      3.400966
  C      -6.380160      5.482985      2.168977
  N      -5.633496      5.229259      1.106851
  C      -4.281304      5.366409      1.284225
  C      -3.408455      5.046738      0.216330
  C      -2.039297      5.124636      0.390245
  C      -1.492560      5.538033      1.624979
  C      -2.319705      5.865960      2.681606
  C      -3.728550      5.782457      2.542786
  C      -6.273955      1.873156      5.278947
  C      -6.389330      0.503836      4.560875
  C      -7.321306      0.572049      3.391947
  N      -6.951901      1.423880      2.433641
  C      -7.746835      1.545102      1.343325
  N      -8.876044      0.905372      1.104193
  C      -9.284117      0.028653      2.070302
  C     -10.482242     -0.700101      1.871475
  C     -10.918100     -1.595071      2.827238
  C     -10.178083     -1.795804      4.015660
  C      -9.004690     -1.102433      4.233860
  C      -8.529036     -0.176852      3.271324
  H      -1.836284      0.625047      2.918161
  H      -0.810336     -0.436281      3.883022
  H      -3.180856     -1.762202      4.179972
  H      -2.044970     -2.073689      2.875021
  H      -4.026740      0.972107     -0.359180
  H      -7.569952     -1.924965     -0.118915
  H      -8.295608     -3.692206      1.495000
  H      -6.884237     -4.219159      3.479442
  H      -4.771618     -3.016052      3.869773
  H      -5.150394      4.626909      5.786035
  H      -4.212156      5.564463      6.970244
  H      -5.009070      7.094998      5.378306
  H      -3.276093      6.923438      5.005237
  H      -7.461717      5.362761      2.044620
  H      -3.851824      4.723057     -0.726524
  H      -1.369610      4.857498     -0.428708
  H      -0.409933      5.581642      1.748339
  H      -1.890624      6.156691      3.639535
  H      -7.103797      1.980035      5.999810
  H      -6.423572      2.660326      4.521599
  H      -5.383092      0.270726      4.174744
  H      -6.653203     -0.289746      5.270022
  H      -7.401869      2.253141      0.583494
  H     -11.037057     -0.530065      0.947773
  H     -11.841919     -2.153943      2.668121
  H     -10.536836     -2.506834      4.761543
  H      -8.436925     -1.270055      5.149000
  N      -4.071626      2.479081      2.981163
  H      -3.545745      1.854413      2.349418
  H      -3.958811      3.419335      2.590520
  H      -5.065982      2.220141      2.835999
  N      -1.382403      2.863183      4.247589
  N      -0.365889      3.090550      3.798735
92
Coordinates from ORCA-job orca E -6196.616712429293
  N      -2.323837      0.531864      4.965383
  Mo     -3.211562      2.349184      5.055221
  N      -4.986304      2.035796      5.927598
  C      -5.027551      2.077198      7.382511
  C      -3.741930      1.472312      7.922420
  N      -2.573953      2.069627      7.209757
  C      -1.433032      1.124352      7.166272
  C      -1.742632     -0.007825      6.189069
  C      -2.204818      3.388740      7.816645
  C      -1.991622      4.424669      6.705654
  N      -3.073671      4.279065      5.746634
  H      -0.800173     -0.546262      5.978631
  H      -2.416982     -0.749756      6.664736
  H      -0.564271      1.689804      6.801964
  H      -1.202012      0.733372      8.175535
  H      -1.961565      5.436810      7.149585
  H      -1.017727      4.257268      6.218446
  H      -3.048762      3.713462      8.441908
  H      -1.326871      3.270896      8.474540
  H      -5.884475      1.504366      7.782785
  H      -5.147810      3.116274      7.757212
  H      -3.746879      0.395090      7.712464
  H      -3.637612      1.613948      9.012685
  C      -1.837914     -0.106464      3.749677
  C      -2.685636     -1.320341      3.306338
  C      -3.728326     -1.027432      2.255673
  N      -3.452022     -0.060349      1.375507
  C      -4.315860      0.132036      0.348192
  N      -5.423347     -0.533369      0.088505
  C      -5.759234     -1.504481      0.995086
  C      -6.962261     -2.223481      0.806652
  C      -7.343954     -3.194614      1.712898
  C      -6.533491     -3.483135      2.831220
  C      -5.347437     -2.801725      3.035512
  C      -4.930143     -1.794739      2.128935
  C      -4.195104      5.166053      5.943075
  C      -4.235914      6.404190      4.986918
  C      -4.664147      6.037735      3.605376
  N      -5.981144      5.879038      3.422493
  C      -6.399725      5.505338      2.191037
  N      -5.665464      5.266533      1.116947
  C      -4.311486      5.401933      1.280425
  C      -3.451444      5.101306      0.196825
  C      -2.080075      5.176971      0.355119
  C      -1.518659      5.568856      1.590190
  C      -2.333695      5.879576      2.661704
  C      -3.743777      5.799617      2.537685
  C      -6.272536      1.885315      5.271497
  C      -6.399124      0.518714      4.548600
  C      -7.325293      0.596262      3.375001
  N      -6.948701      1.450077      2.422054
  C      -7.736835      1.576484      1.327220
  N      -8.865724      0.939886      1.079704
  C      -9.280580      0.060130      2.040202
  C     -10.478269     -0.666779      1.831445
  C     -10.919649     -1.566172      2.780347
  C     -10.186394     -1.773084      3.971783
  C      -9.014242     -1.080879      4.199744
  C      -8.533301     -0.150795      3.244235
  H      -1.827491      0.611563      2.919087
  H      -0.790270     -0.433282      3.890352
  H      -3.137609     -1.793394      4.188475
  H      -2.011975     -2.078824      2.866521
  H      -4.048920      0.939774     -0.341887
  H      -7.578508     -1.969416     -0.056466
  H      -8.283669     -3.731318      1.573291
  H      -6.848294     -4.248552      3.542533
  H      -4.734016     -3.038138      3.905204
  H      -5.144576      4.624549      5.795946
  H      -4.198734      5.560375      6.976682
  H      -4.990574      7.093354      5.393220
  H      -3.261422      6.908415      5.004923
  H      -7.482621      5.386130      2.077760
  H      -3.906163      4.793142     -0.745817
  H      -1.420387      4.924567     -0.476674
  H      -0.434628      5.610418      1.701925
  H      -1.893595      6.154504      3.619347
  H      -7.102250      1.994246      5.992184
  H      -6.415144      2.677339      4.518084
  H      -5.394364      0.276777      4.164590
  H      -6.673261     -0.271923      5.256691
  H      -7.385506      2.286645      0.572631
  H     -11.027118     -0.491838      0.905099
  H     -11.842230     -2.124796      2.613402
  H     -10.548891     -2.488462      4.711598
  H      -8.450781     -1.254819      5.116236
  N      -4.051701      2.465460      2.977312
  H      -3.549255      1.806285      2.361176
  H      -3.895522      3.391623      2.567898
  H      -5.055085      2.246264      2.830315
  N      -1.380079      2.863126      4.241923
  N      -0.370597      3.100667      3.783561
92
Coordinates from ORCA-job orca E -6196.616997875123
  N      -2.310079      0.528316      4.974426
  Mo     -3.192662      2.346532      5.062265
  N      -4.975601      2.044009      5.923202
  C      -5.024935      2.082517      7.378191
  C      -3.745948      1.469357      7.924420
  N      -2.569843      2.061787      7.220696
  C      -1.433361      1.110580      7.182896
  C      -1.743083     -0.017975      6.202080
  C      -2.196828      3.378424      7.830864
  C      -1.975074      4.414674      6.721513
  N      -3.056004      4.276231      5.760782
  H      -0.802662     -0.562478      5.997701
  H      -2.426500     -0.756123      6.670119
  H      -0.559570      1.672292      6.824922
  H      -1.210726      0.716750      8.193058
  H      -1.940879      5.426124      7.167181
  H      -1.001092      4.242473      6.236006
  H      -3.041513      3.706405      8.453554
  H      -1.321803      3.254913      8.491699
  H      -5.887443      1.513983      7.772527
  H      -5.141572      3.121682      7.754484
  H      -3.756228      0.392952      7.710481
  H      -3.647068      1.606584      9.015793
  C      -1.815435     -0.108085      3.761833
  C      -2.655096     -1.325734      3.314619
  C      -3.707573     -1.034637      2.273639
  N      -3.439188     -0.067905      1.389869
  C      -4.308785      0.119088      0.366663
  N      -5.415508     -0.550315      0.114620
  C      -5.744702     -1.518846      1.026393
  C      -6.947458     -2.240460      0.847186
  C      -7.322405     -3.209564      1.758201
  C      -6.504941     -3.493660      2.872930
  C      -5.319064     -2.809512      3.068388
  C      -4.908770     -1.804287      2.156267
  C      -4.177840      5.161225      5.960314
  C      -4.227068      6.391143      4.994558
  C      -4.690153      6.014631      3.626853
  N      -6.012519      5.865213      3.477041
  C      -6.464472      5.487084      2.258769
  N      -5.758314      5.237707      1.168466
  C      -4.400008      5.363488      1.297947
  C      -3.569839      5.055524      0.193294
  C      -2.194378      5.124440      0.315402
  C      -1.599075      5.513429      1.535701
  C      -2.384726      5.831326      2.627074
  C      -3.798104      5.761660      2.538573
  C      -6.260044      1.910479      5.260137
  C      -6.391867      0.549904      4.527222
  C      -7.311467      0.641410      3.349251
  N      -6.927227      1.503589      2.407324
  C      -7.706637      1.641287      1.307793
  N      -8.834842      1.009266      1.046693
  C      -9.258018      0.120567      1.995574
  C     -10.454522     -0.603256      1.770897
  C     -10.903147     -1.512147      2.707640
  C     -10.178634     -1.731827      3.901884
  C      -9.007771     -1.042583      4.145223
  C      -8.519667     -0.102902      3.202714
  H      -1.803981      0.609598      2.930861
  H      -0.766803     -0.430169      3.907925
  H      -3.097095     -1.811376      4.194927
  H      -1.976734     -2.072894      2.862904
  H      -4.048315      0.925602     -0.327327
  H      -7.568150     -1.990445     -0.014044
  H      -8.261696     -3.748698      1.625477
  H      -6.813879     -4.258377      3.587657
  H      -4.699576     -3.041655      3.934847
  H      -5.127462      4.617197      5.824448
  H      -4.174696      5.564169      6.990673
  H      -4.966033      7.090965      5.411578
  H      -3.247953      6.886695      4.986086
  H      -7.550894      5.377050      2.172186
  H      -4.050551      4.749647     -0.737190
  H      -1.558442      4.869195     -0.534033
  H      -0.512265      5.548269      1.620067
  H      -1.918727      6.104936      3.572942
  H      -7.091141      2.020605      5.978918
  H      -6.394394      2.708652      4.511455
  H      -5.386402      0.304396      4.147649
  H      -6.674591     -0.244046      5.228273
  H      -7.347405      2.357103      0.562132
  H     -10.996575     -0.418128      0.842466
  H     -11.824719     -2.068950      2.528540
  H     -10.547137     -2.454340      4.631807
  H      -8.450942     -1.226256      5.063964
  N      -4.017169      2.465452      2.979661
  H      -3.540443      1.773449      2.377854
  H      -3.818147      3.376671      2.555541
  H      -5.028078      2.288427      2.829743
  N      -1.363642      2.867286      4.249166
  N      -0.358419      3.112146      3.785635
92
Coordinates from ORCA-job orca E -6196.617227707506
  N      -2.302208      0.521157      4.981123
  Mo     -3.177909      2.340567      5.067368
  N      -4.967687      2.050440      5.920527
  C      -5.022664      2.090140      7.375391
  C      -3.750642      1.466651      7.926409
  N      -2.566851      2.051444      7.229368
  C      -1.436368      1.092529      7.196249
  C      -1.748596     -0.032343      6.212409
  C      -2.187926      3.365088      7.842425
  C      -1.958629      4.401567      6.734684
  N      -3.039110      4.271846      5.772649
  H      -0.811489     -0.584289      6.013046
  H      -2.441560     -0.765361      6.674090
  H      -0.557333      1.649077      6.842985
  H      -1.221455      0.696269      8.207172
  H      -1.918536      5.412124      7.182325
  H      -0.985356      4.223524      6.250060
  H      -3.032122      3.696860      8.463832
  H      -1.314857      3.235381      8.504699
  H      -5.890912      1.527966      7.766334
  H      -5.133412      3.130144      7.751295
  H      -3.768672      0.390921      7.709055
  H      -3.655256      1.600089      9.018539
  C      -1.801256     -0.116011      3.771366
  C      -2.634604     -1.338112      3.325231
  C      -3.699213     -1.051700      2.295418
  N      -3.445352     -0.081651      1.410732
  C      -4.323943      0.099592      0.394204
  N      -5.427644     -0.577693      0.149748
  C      -5.743895     -1.547518      1.064613
  C      -6.943684     -2.276722      0.895024
  C      -7.305375     -3.248057      1.808781
  C      -6.477100     -3.527424      2.917205
  C      -5.294039     -2.836189      3.103319
  C      -4.896977     -1.828135      2.187787
  C      -4.158807      5.158406      5.975512
  C      -4.217446      6.381388      5.000360
  C      -4.705947      5.998900      3.642958
  N      -6.030631      5.843940      3.520495
  C      -6.506555      5.463025      2.312323
  N      -5.822413      5.218610      1.206796
  C      -4.462687      5.351174      1.307696
  C      -3.655134      5.051457      0.184150
  C      -2.277577      5.127105      0.276161
  C      -1.657692      5.511577      1.485811
  C      -2.421349      5.822262      2.595220
  C      -3.836083      5.748914      2.536028
  C      -6.251246      1.933972      5.251769
  C      -6.388969      0.579533      4.508121
  C      -7.300118      0.682281      3.324330
  N      -6.908767      1.550872      2.391558
  C      -7.679963      1.696249      1.286693
  N      -8.806996      1.067745      1.013332
  C      -9.237342      0.172128      1.952473
  C     -10.432413     -0.549543      1.713709
  C     -10.886815     -1.466564      2.639575
  C     -10.170171     -1.696472      3.836770
  C      -9.001347     -1.008807      4.094158
  C      -8.507341     -0.061075      3.162921
  H      -1.791047      0.599314      2.938289
  H      -0.751638     -0.433402      3.920788
  H      -3.064742     -1.833530      4.205745
  H      -1.953003     -2.075064      2.861624
  H      -4.075312      0.908886     -0.300983
  H      -7.571709     -2.030939      0.037761
  H      -8.241712     -3.793977      1.683140
  H      -6.775203     -4.295055      3.633491
  H      -4.665459     -3.064008      3.964299
  H      -5.110007      4.614181      5.852067
  H      -4.146505      5.569858      7.002430
  H      -4.945155      7.088507      5.424860
  H      -3.235730      6.870968      4.971700
  H      -7.593970      5.346382      2.249459
  H      -4.154442      4.747156     -0.737069
  H      -1.659862      4.880069     -0.589049
  H      -0.569412      5.549643      1.547700
  H      -1.936447      6.091990      3.532794
  H      -7.083297      2.043263      5.969408
  H      -6.378135      2.739401      4.509559
  H      -5.382702      0.329127      4.134213
  H      -6.681312     -0.216124      5.203337
  H      -7.313899      2.416840      0.548776
  H     -10.968177     -0.356117      0.783272
  H     -11.807116     -2.022082      2.449853
  H     -10.543498     -2.425435      4.557854
  H      -8.450582     -1.200628      5.014952
  N      -3.990831      2.466724      2.982052
  H      -3.541709      1.747224      2.390169
  H      -3.750690      3.363270      2.548371
  H      -5.007647      2.331286      2.829511
  N      -1.355599      2.868597      4.245675
  N      -0.359204      3.123352      3.768169
92
Coordinates from ORCA-job orca E -6196.617419245381
  N      -2.297179      0.516674      4.984912
  Mo     -3.165325      2.336981      5.072174
  N      -4.962517      2.058702      5.915279
  C      -5.023824      2.097778      7.370050
  C      -3.759373      1.462880      7.925555
  N      -2.567347      2.040420      7.236824
  C      -1.443526      1.073255      7.207127
  C      -1.758324     -0.046466      6.218665
  C      -2.181805      3.349925      7.854478
  C      -1.942463      4.386954      6.749548
  N      -3.021464      4.270138      5.784709
  H      -0.824900     -0.606603      6.024707
  H      -2.461728     -0.774285      6.672520
  H      -0.558546      1.624425      6.860332
  H      -1.236855      0.672420      8.218098
  H      -1.893985      5.395834      7.200801
  H      -0.969864      4.201710      6.266388
  H      -3.025448      3.685666      8.474550
  H      -1.311514      3.212707      8.518971
  H      -5.898349      1.541916      7.756147
  H      -5.128210      3.137907      7.747406
  H      -3.785071      0.388031      7.704088
  H      -3.668002      1.591409      9.018610
  C      -1.792564     -0.120137      3.776084
  C      -2.618501     -1.346574      3.330979
  C      -3.699814     -1.065472      2.317409
  N      -3.467759     -0.089665      1.433129
  C      -4.360175      0.084120      0.426990
  N      -5.457825     -0.606000      0.192557
  C      -5.753564     -1.580625      1.109022
  C      -6.947294     -2.322468      0.951382
  C      -7.287945     -3.299317      1.867091
  C      -6.444336     -3.572030      2.965943
  C      -5.266886     -2.868387      3.140349
  C      -4.891016     -1.854031      2.222351
  C      -4.137002      5.160568      5.991203
  C      -4.201706      6.375404      5.005394
  C      -4.712011      5.983969      3.658561
  N      -6.037311      5.815953      3.562209
  C      -6.533167      5.427547      2.364879
  N      -5.868926      5.190543      1.245466
  C      -4.509066      5.336619      1.319129
  C      -3.721161      5.044244      0.179754
  C      -2.342633      5.131264      0.244379
  C      -1.702140      5.517298      1.442888
  C      -2.446493      5.821747      2.567332
  C      -3.861882      5.739199      2.535189
  C      -6.245289      1.962664      5.240575
  C      -6.387363      0.618905      4.479314
  C      -7.295099      0.732879      3.294484
  N      -6.906379      1.613539      2.372356
  C      -7.674723      1.763751      1.265501
  N      -8.796221      1.130370      0.981618
  C      -9.223789      0.222342      1.909818
  C     -10.411707     -0.506705      1.658407
  C     -10.861402     -1.437766      2.572376
  C     -10.147966     -1.673750      3.770388
  C      -8.986493     -0.978735      4.040235
  C      -8.496501     -0.017571      3.120819
  H      -1.783694      0.595004      2.942888
  H      -0.742132     -0.434719      3.927021
  H      -3.032431     -1.855269      4.211515
  H      -1.933909     -2.071458      2.852667
  H      -4.129738      0.898386     -0.268667
  H      -7.587052     -2.081771      0.101326
  H      -8.218862     -3.856370      1.750130
  H      -6.725744     -4.344885      3.683390
  H      -4.625943     -3.090402      3.993642
  H      -5.091361      4.618865      5.881807
  H      -4.114227      5.581863      7.013987
  H      -4.918933      7.091247      5.433177
  H      -3.217722      6.858789      4.958539
  H      -7.620290      5.298871      2.325303
  H      -4.235892      4.736856     -0.731937
  H      -1.741188      4.892088     -0.634424
  H      -0.613092      5.562097      1.484384
  H      -1.945485      6.091899      3.496359
  H      -7.077678      2.067391      5.958348
  H      -6.365721      2.779911      4.510020
  H      -5.380379      0.369683      4.107036
  H      -6.683321     -0.183803      5.165048
  H      -7.310462      2.493401      0.535661
  H     -10.945312     -0.308092      0.727807
  H     -11.775832     -1.999547      2.372782
  H     -10.518014     -2.413699      4.481968
  H      -8.437877     -1.175894      4.961231
  N      -3.968107      2.475255      2.983151
  H      -3.546607      1.733650      2.397278
  H      -3.689437      3.358562      2.545795
  H      -4.988363      2.379973      2.827401
  N      -1.351540      2.871749      4.240397
  N      -0.366124      3.137231      3.746069
92
Coordinates from ORCA-job orca E -6196.617569545946
  N      -2.291709      0.510511      4.990402
  Mo     -3.150986      2.332977      5.075716
  N      -4.954601      2.066630      5.908876
  C      -5.022151      2.109425      7.363232
  C      -3.766080      1.463237      7.925151
  N      -2.565115      2.030121      7.243564
  C      -1.449942      1.053032      7.219099
  C      -1.767902     -0.061845      6.226420
  C      -2.170227      3.335481      7.864015
  C      -1.921518      4.371920      6.760460
  N      -3.001256      4.266157      5.795580
  H      -0.838742     -0.630791      6.038107
  H      -2.482001     -0.783510      6.673238
  H      -0.557996      1.596907      6.878631
  H      -1.252832      0.648614      8.230541
  H      -1.863480      5.379483      7.213640
  H      -0.950701      4.178267      6.276820
  H      -3.011690      3.676704      8.484020
  H      -1.301526      3.190836      8.528947
  H      -5.903405      1.561606      7.745642
  H      -5.119075      3.150612      7.739180
  H      -3.800345      0.388712      7.703144
  H      -3.679607      1.590238      9.018751
  C      -1.783127     -0.127376      3.783450
  C      -2.604944     -1.357288      3.343328
  C      -3.701183     -1.082176      2.344413
  N      -3.489641     -0.102651      1.459609
  C      -4.394963      0.063058      0.463257
  N      -5.486659     -0.639410      0.238976
  C      -5.763199     -1.616962      1.158163
  C      -6.950494     -2.371446      1.012137
  C      -7.271576     -3.351281      1.931569
  C      -6.414783     -3.614326      3.022594
  C      -5.242895     -2.898783      3.185045
  C      -4.886189     -1.881544      2.262557
  C      -4.113135      5.159263      6.008579
  C      -4.190087      6.363879      5.011345
  C      -4.723795      5.959444      3.677366
  N      -6.048174      5.769475      3.610854
  C      -6.564390      5.371642      2.425506
  N      -5.922585      5.148222      1.290277
  C      -4.564259      5.317447      1.332742
  C      -3.797953      5.039281      0.175309
  C      -2.419692      5.146464      0.208703
  C      -1.757996      5.538712      1.393492
  C      -2.481172      5.830873      2.535056
  C      -3.895847      5.728407      2.534755
  C      -6.235823      1.983752      5.228176
  C      -6.380953      0.650631      4.450838
  C      -7.283391      0.780154      3.264256
  N      -6.893491      1.676312      2.358061
  C      -7.656404      1.839096      1.248960
  N      -8.772622      1.204065      0.948719
  C      -9.201393      0.280541      1.860901
  C     -10.385260     -0.449103      1.592469
  C     -10.837305     -1.393432      2.491261
  C     -10.130404     -1.642643      3.690592
  C      -8.973318     -0.947410      3.977149
  C      -8.480655      0.027044      3.073371
  H      -1.774693      0.586379      2.949272
  H      -0.732581     -0.440664      3.936862
  H      -3.004464     -1.873204      4.226189
  H      -1.920271     -2.075116      2.854564
  H      -4.181873      0.881790     -0.232559
  H      -7.601013     -2.137593      0.168469
  H      -8.196766     -3.919313      1.822789
  H      -6.680847     -4.389934      3.742804
  H      -4.591139     -3.113809      4.031839
  H      -5.070415      4.619166      5.916546
  H      -4.075890      5.590681      7.026564
  H      -4.898613      7.086294      5.442707
  H      -3.206087      6.844360      4.943430
  H      -7.649526      5.222048      2.412185
  H      -4.328382      4.725537     -0.725078
  H      -1.835615      4.918263     -0.684523
  H      -0.669085      5.598385      1.411047
  H      -1.963060      6.105863      3.453195
  H      -7.069226      2.082842      5.945449
  H      -6.351160      2.811551      4.508479
  H      -5.373504      0.401468      4.080485
  H      -6.681340     -0.159272      5.126061
  H      -7.291850      2.582387      0.533028
  H     -10.914337     -0.239682      0.661742
  H     -11.748902     -1.955026      2.279011
  H     -10.502369     -2.393113      4.389950
  H      -8.430395     -1.154841      4.899094
  N      -3.941436      2.481807      2.982460
  H      -3.543260      1.722192      2.402264
  H      -3.630229      3.352555      2.542383
  H      -4.963120      2.419898      2.822462
  N      -1.345549      2.871767      4.232960
  N      -0.372555      3.148002      3.719457
92
Coordinates from ORCA-job orca E -6196.617688124053
  N      -2.294552      0.507713      4.990993
  Mo     -3.146896      2.331741      5.077171
  N      -4.954785      2.074394      5.903137
  C      -5.027666      2.117989      7.357146
  C      -3.778799      1.462049      7.923078
  N      -2.570800      2.020421      7.247609
  C      -1.463967      1.034171      7.226120
  C      -1.785565     -0.074655      6.228196
  C      -2.166858      3.320859      7.871934
  C      -1.907744      4.356278      6.770516
  N      -2.987563      4.264951      5.804639
  H      -0.860700     -0.652257      6.044946
  H      -2.510172     -0.790460      6.667544
  H      -0.565472      1.571379      6.892205
  H      -1.275595      0.624928      8.237365
  H      -1.838099      5.362284      7.225873
  H      -0.938946      4.152505      6.286711
  H      -3.006129      3.667472      8.491962
  H      -1.300067      3.168067      8.537611
  H      -5.914323      1.576019      7.735521
  H      -5.118439      3.159233      7.734084
  H      -3.819909      0.387880      7.700403
  H      -3.696034      1.587363      9.017247
  C      -1.779943     -0.128528      3.785171
  C      -2.593693     -1.362246      3.344189
  C      -3.708191     -1.093095      2.364346
  N      -3.524213     -0.105454      1.482909
  C      -4.446087      0.052218      0.500034
  N      -5.527645     -0.668295      0.285032
  C      -5.776784     -1.654954      1.202308
  C      -6.953313     -2.427790      1.067075
  C      -7.248896     -3.414077      1.988155
  C      -6.376245     -3.666122      3.068950
  C      -5.213501     -2.933178      3.219588
  C      -4.882795     -1.909047      2.295388
  C      -4.090871      5.167515      6.022908
  C      -4.165883      6.361115      5.013784
  C      -4.714450      5.947707      3.689041
  N      -6.037299      5.742836      3.642746
  C      -6.567464      5.343401      2.464725
  N      -5.941949      5.134718      1.317664
  C      -4.585094      5.318936      1.339193
  C      -3.833960      5.055106      0.168574
  C      -2.456116      5.172974      0.181756
  C      -1.779752      5.561676      1.359199
  C      -2.487910      5.841663      2.512974
  C      -3.901993      5.729198      2.533336
  C      -6.235675      2.002949      5.218703
  C      -6.383066      0.680864      4.425397
  C      -7.287056      0.822030      3.241679
  N      -6.905747      1.735637      2.349642
  C      -7.671026      1.908510      1.243505
  N      -8.777705      1.262542      0.930895
  C      -9.196350      0.319874      1.828009
  C     -10.368731     -0.422871      1.545154
  C     -10.812489     -1.383283      2.430921
  C     -10.109250     -1.635217      3.631859
  C      -8.962604     -0.928841      3.931664
  C      -8.476839      0.060038      3.039936
  H      -1.770466      0.586561      2.952435
  H      -0.729198     -0.439826      3.942942
  H      -2.973828     -1.892109      4.227408
  H      -1.907408     -2.067781      2.839803
  H      -4.256199      0.879005     -0.192857
  H      -7.617925     -2.200782      0.232617
  H      -8.166864     -3.995437      1.888348
  H      -6.622433     -4.446663      3.790921
  H      -4.549256     -3.140321      4.058716
  H      -5.054983      4.636865      5.946775
  H      -4.037418      5.609133      7.035740
  H      -4.864608      7.094954      5.442450
  H      -3.178699      6.832481      4.932731
  H      -7.650235      5.177444      2.470010
  H      -4.375221      4.742699     -0.725866
  H      -1.883937      4.955023     -0.721623
  H      -0.691057      5.628729      1.361337
  H      -1.957577      6.114791      3.424802
  H      -7.069228      2.094881      5.936842
  H      -6.348541      2.841623      4.511174
  H      -5.376265      0.435599      4.051132
  H      -6.680882     -0.138078      5.090932
  H      -7.318110      2.672257      0.543416
  H     -10.896435     -0.210192      0.614355
  H     -11.714861     -1.955245      2.207202
  H     -10.474872     -2.398204      4.320984
  H      -8.421360     -1.140223      4.853717
  N      -3.928785      2.487746      2.978550
  H      -3.561911      1.705735      2.406684
  H      -3.580706      3.340852      2.531699
  H      -4.951631      2.466241      2.817768
  N      -1.350007      2.873088      4.222127
  N      -0.391625      3.159249      3.686906
92
Coordinates from ORCA-job orca E -6196.617816872804
  N      -2.309514      0.506485      4.978115
  Mo     -3.146486      2.336306      5.069838
  N      -4.959354      2.088262      5.888942
  C      -5.035801      2.132714      7.342331
  C      -3.798275      1.458048      7.910265
  N      -2.580151      2.002709      7.242936
  C      -1.488008      1.000984      7.222026
  C      -1.818797     -0.095099      6.212944
  C      -2.159674      3.292758      7.877127
  C      -1.885873      4.330569      6.782296
  N      -2.968004      4.262622      5.817233
  H      -0.901722     -0.685391      6.031544
  H      -2.557622     -0.802846      6.641798
  H      -0.579447      1.526936      6.897283
  H      -1.312333      0.582257      8.231540
  H      -1.798285      5.332623      7.243006
  H      -0.921440      4.112516      6.295508
  H      -2.993826      3.646253      8.500113
  H      -1.294273      3.124431      8.540788
  H      -5.930530      1.601910      7.717669
  H      -5.113260      3.174143      7.720854
  H      -3.852385      0.385238      7.683973
  H      -3.719866      1.578351      9.005370
  C      -1.792797     -0.127112      3.771540
  C      -2.595489     -1.373186      3.347405
  C      -3.741733     -1.124589      2.399451
  N      -3.609678     -0.127667      1.520300
  C      -4.561522      0.008911      0.562357
  N      -5.626003     -0.742707      0.370509
  C      -5.824248     -1.739040      1.289701
  C      -6.982001     -2.543717      1.181347
  C      -7.228771     -3.536924      2.109339
  C      -6.324109     -3.765228      3.168653
  C      -5.177516     -3.002085      3.291024
  C      -4.896422     -1.970443      2.359189
  C      -4.055965      5.181680      6.044915
  C      -4.121990      6.367422      5.027790
  C      -4.687120      5.957235      3.709173
  N      -6.009283      5.743882      3.680542
  C      -6.555566      5.363577      2.503886
  N      -5.948655      5.185796      1.341809
  C      -4.592623      5.376421      1.345343
  C      -3.859737      5.144368      0.156909
  C      -2.482073      5.267103      0.150320
  C      -1.788266      5.629154      1.325574
  C      -2.478788      5.879930      2.496689
  C      -3.892109      5.763301      2.537453
  C      -6.239035      2.022216      5.201126
  C      -6.383703      0.710679      4.391882
  C      -7.285202      0.862955      3.207540
  N      -6.913205      1.798931      2.335759
  C      -7.676314      1.983067      1.229750
  N      -8.766146      1.319928      0.894286
  C      -9.172711      0.351813      1.769409
  C     -10.328034     -0.408530      1.462639
  C     -10.764653     -1.388238      2.330199
  C     -10.071413     -1.642848      3.536638
  C      -8.940637     -0.921709      3.858723
  C      -8.461117      0.085838      2.984830
  H      -1.797034      0.585545      2.936953
  H      -0.737920     -0.427141      3.924614
  H      -2.942618     -1.910154      4.239903
  H      -1.911098     -2.068020      2.825845
  H      -4.413896      0.845803     -0.128396
  H      -7.673242     -2.333977      0.364333
  H      -8.133399     -4.141914      2.030456
  H      -6.532129     -4.551354      3.896478
  H      -4.488359     -3.192259      4.113931
  H      -5.031087      4.668686      5.983804
  H      -3.980493      5.628581      7.053740
  H      -4.805923      7.115486      5.456385
  H      -3.128624      6.823123      4.936197
  H      -7.636168      5.185014      2.524739
  H      -4.414225      4.851434     -0.735974
  H      -1.923629      5.072647     -0.766849
  H      -0.699933      5.699652      1.312218
  H      -1.934001      6.134594      3.405398
  H      -7.073838      2.100740      5.919549
  H      -6.353863      2.871763      4.506836
  H      -5.376783      0.468894      4.016071
  H      -6.680224     -0.116959      5.047105
  H      -7.337999      2.775552      0.554477
  H     -10.849688     -0.192377      0.529296
  H     -11.653981     -1.972955      2.088496
  H     -10.431230     -2.421202      4.211379
  H      -8.405991     -1.137636      4.783445
  N      -3.918725      2.518064      2.968839
  H      -3.581093      1.720686      2.398897
  H      -3.535552      3.356289      2.522116
  H      -4.941004      2.535233      2.805803
  N      -1.358133      2.876476      4.204292
  N      -0.420756      3.177647      3.640730
92
Coordinates from ORCA-job orca E -6196.617979792330
  N      -2.323711      0.507572      4.958553
  Mo     -3.152940      2.340417      5.060414
  N      -4.967905      2.094384      5.874488
  C      -5.047073      2.128421      7.328136
  C      -3.815487      1.441569      7.893976
  N      -2.592546      1.983794      7.233745
  C      -1.507965      0.974485      7.209081
  C      -1.844616     -0.109815      6.189245
  C      -2.164400      3.265576      7.879030
  C      -1.879325      4.308148      6.792280
  N      -2.961028      4.258835      5.825434
  H      -0.932528     -0.707713      6.007249
  H      -2.592514     -0.813382      6.609123
  H      -0.593835      1.495543      6.892043
  H      -1.339761      0.546054      8.215695
  H      -1.780764      5.306164      7.259441
  H      -0.916855      4.082537      6.304697
  H      -2.997139      3.620901      8.502813
  H      -1.301647      3.085719      8.543135
  H      -5.946254      1.601405      7.698000
  H      -5.117073      3.167320      7.714647
  H      -3.875060      0.370564      7.660938
  H      -3.739665      1.554309      8.990155
  C      -1.803966     -0.117478      3.749513
  C      -2.589244     -1.377343      3.337282
  C      -3.769505     -1.148302      2.428030
  N      -3.687394     -0.145854      1.549535
  C      -4.667927     -0.032131      0.617591
  N      -5.714446     -0.814028      0.450274
  C      -5.862149     -1.817307      1.371537
  C      -6.998408     -2.654375      1.288843
  C      -7.196883     -3.652668      2.223040
  C      -6.263714     -3.853513      3.262607
  C      -5.135718     -3.058955      3.357935
  C      -4.903712     -2.022654      2.418364
  C      -4.038308      5.189365      6.058798
  C      -4.092577      6.371202      5.038713
  C      -4.658462      5.965963      3.718460
  N      -5.978635      5.740736      3.692692
  C      -6.527568      5.378144      2.511899
  N      -5.925722      5.230509      1.343272
  C      -4.570926      5.429175      1.344074
  C      -3.843775      5.231180      0.146270
  C      -2.467353      5.366009      0.133984
  C      -1.769647      5.706730      1.313090
  C      -2.455165      5.925137      2.493508
  C      -3.867174      5.796750      2.540278
  C      -6.245714      2.035629      5.183418
  C      -6.386468      0.734668      4.358158
  C      -7.292769      0.898326      3.178470
  N      -6.931872      1.850976      2.320802
  C      -7.699971      2.046249      1.220426
  N      -8.776907      1.369247      0.870783
  C      -9.169831      0.381786      1.730023
  C     -10.312061     -0.392819      1.409267
  C     -10.741386     -1.384495      2.266778
  C     -10.053145     -1.638429      3.476206
  C      -8.933010     -0.906677      3.809704
  C      -8.460537      0.112571      2.945755
  H      -1.825413      0.595179      2.915419
  H      -0.743263     -0.401106      3.895937
  H      -2.895678     -1.928267      4.236230
  H      -1.905769     -2.054004      2.791150
  H      -4.561533      0.811071     -0.072810
  H      -7.713749     -2.465103      0.487818
  H      -8.086545     -4.281540      2.163538
  H      -6.433762     -4.643316      3.996202
  H      -4.423931     -3.230604      4.165547
  H      -5.020638      4.689031      6.004030
  H      -3.950902      5.636456      7.066409
  H      -4.770478      7.127192      5.463736
  H      -3.095395      6.818335      4.948260
  H      -7.606300      5.189160      2.534073
  H      -4.401452      4.955452     -0.750052
  H      -1.912238      5.198145     -0.790544
  H      -0.682130      5.787455      1.294912
  H      -1.906406      6.165864      3.403585
  H      -7.082590      2.103687      5.900734
  H      -6.360306      2.894046      4.500069
  H      -5.380104      0.500895      3.975079
  H      -6.676267     -0.103828      5.002604
  H      -7.375200      2.858716      0.562325
  H     -10.831736     -0.175889      0.475050
  H     -11.621455     -1.978917      2.015305
  H     -10.407936     -2.425211      4.143694
  H      -8.401280     -1.123145      4.735972
  N      -3.922861      2.533797      2.956625
  H      -3.609021      1.721764      2.392973
  H      -3.517757      3.358776      2.503227
  H      -4.944626      2.575853      2.797433
  N      -1.368643      2.880836      4.191245
  N      -0.444695      3.192018      3.611124
92
Coordinates from ORCA-job orca E -6196.618199135050
  N      -2.338593      0.513723      4.925391
  Mo     -3.165064      2.348913      5.046478
  N      -4.979145      2.099621      5.860071
  C      -5.056077      2.112547      7.314718
  C      -3.826936      1.413335      7.871372
  N      -2.602716      1.960647      7.216507
  C      -1.521386      0.948235      7.181104
  C      -1.864628     -0.121549      6.147956
  C      -2.171185      3.233656      7.877095
  C      -1.878710      4.286164      6.802225
  N      -2.960872      4.252411      5.834128
  H      -0.956363     -0.723600      5.959701
  H      -2.617705     -0.824386      6.559400
  H      -0.604901      1.468910      6.870111
  H      -1.355757      0.507373      8.182643
  H      -1.774270      5.279263      7.278245
  H      -0.917386      4.059374      6.312932
  H      -3.004436      3.586035      8.501869
  H      -1.311019      3.042657      8.541568
  H      -5.957984      1.586767      7.679257
  H      -5.117937      3.146955      7.714943
  H      -3.889984      0.345367      7.626212
  H      -3.750497      1.513515      8.968812
  C      -1.811881     -0.092805      3.711209
  C      -2.564501     -1.375455      3.310386
  C      -3.787278     -1.172499      2.454345
  N      -3.761290     -0.166541      1.575852
  C      -4.778723     -0.073871      0.682090
  N      -5.809937     -0.882726      0.551098
  C      -5.899087     -1.891341      1.474515
  C      -7.016168     -2.755808      1.430276
  C      -7.160784     -3.756225      2.372490
  C      -6.190735     -3.930708      3.382206
  C      -5.078723     -3.109153      3.437976
  C      -4.901433     -2.072132      2.487845
  C      -4.031226      5.191112      6.071685
  C      -4.074591      6.373162      5.053318
  C      -4.635742      5.974951      3.727283
  N      -5.955111      5.746107      3.696810
  C      -6.502141      5.399713      2.509873
  N      -5.897920      5.268548      1.340874
  C      -4.543010      5.466783      1.346544
  C      -3.816008      5.290204      0.145495
  C      -2.440616      5.433852      0.134278
  C      -1.744535      5.762854      1.317769
  C      -2.430687      5.958506      2.501954
  C      -3.841525      5.820700      2.548030
  C      -6.255759      2.052950      5.168417
  C      -6.397098      0.764032      4.324569
  C      -7.310473      0.946421      3.151459
  N      -6.958670      1.916612      2.310013
  C      -7.727801      2.123848      1.213103
  N      -8.789310      1.432682      0.843832
  C      -9.170972      0.425630      1.684886
  C     -10.293666     -0.368167      1.341699
  C     -10.715046     -1.376011      2.184510
  C     -10.038008     -1.628651      3.400362
  C      -8.933908     -0.881966      3.752659
  C      -8.469276      0.153197      2.903654
  H      -1.864450      0.619631      2.878442
  H      -0.740667     -0.343495      3.844613
  H      -2.810186     -1.948368      4.214262
  H      -1.880585     -2.019455      2.726542
  H      -4.718617      0.774007     -0.008177
  H      -7.762315     -2.586348      0.653087
  H      -8.039120     -4.403217      2.342907
  H      -6.318757     -4.720668      4.124199
  H      -4.339021     -3.263165      4.223911
  H      -5.017276      4.697934      6.016121
  H      -3.939618      5.632523      7.081230
  H      -4.750014      7.133365      5.475619
  H      -3.074864      6.815681      4.967871
  H      -7.581190      5.212064      2.524836
  H      -4.373140      5.025507     -0.754515
  H      -1.883645      5.283843     -0.792457
  H      -0.657635      5.852389      1.299802
  H      -1.882302      6.191123      3.414321
  H      -7.094817      2.113581      5.884162
  H      -6.367058      2.919104      4.494619
  H      -5.393346      0.537657      3.930214
  H      -6.680997     -0.086520      4.955817
  H      -7.412398      2.953649      0.571891
  H     -10.805774     -0.152079      0.403053
  H     -11.579362     -1.985790      1.915927
  H     -10.387402     -2.427043      4.056870
  H      -8.407818     -1.099362      4.682103
  N      -3.944871      2.541789      2.944641
  H      -3.649653      1.713073      2.394215
  H      -3.533405      3.353600      2.472311
  H      -4.967777      2.592292      2.796954
  N      -1.382010      2.890097      4.177705
  N      -0.464912      3.207790      3.589397
92
Coordinates from ORCA-job orca E -6196.618344968556
  N      -2.345691      0.520776      4.908132
  Mo     -3.181390      2.354185      5.040842
  N      -4.990635      2.095361      5.858546
  C      -5.066290      2.094023      7.313473
  C      -3.831372      1.399333      7.864358
  N      -2.612854      1.958600      7.207491
  C      -1.523370      0.954686      7.163714
  C      -1.862895     -0.113243      6.127898
  C      -2.189525      3.232026      7.872886
  C      -1.901056      4.290065      6.802569
  N      -2.981183      4.250488      5.832482
  H      -0.950825     -0.708165      5.934952
  H      -2.609877     -0.822234      6.539086
  H      -0.612199      1.484080      6.852119
  H      -1.351534      0.510840      8.162810
  H      -1.806388      5.282644      7.281496
  H      -0.936740      4.073097      6.314866
  H      -3.027295      3.578471      8.494869
  H      -1.331246      3.042587      8.540217
  H      -5.965182      1.561262      7.674549
  H      -5.132295      3.125600      7.721097
  H      -3.888173      0.332219      7.614513
  H      -3.751208      1.495688      8.961709
  C      -1.804765     -0.069669      3.692852
  C      -2.532251     -1.362055      3.276145
  C      -3.765646     -1.169905      2.434097
  N      -3.752485     -0.162729      1.555412
  C      -4.778116     -0.075545      0.671581
  N      -5.804824     -0.891924      0.548275
  C      -5.877404     -1.904269      1.469322
  C      -6.986011     -2.779241      1.430664
  C      -7.115406     -3.784506      2.370681
  C      -6.138095     -3.951297      3.374207
  C      -5.033451     -3.118875      3.424283
  C      -4.871779     -2.078677      2.475277
  C      -4.057857      5.184168      6.062484
  C      -4.091458      6.372459      5.051965
  C      -4.628063      5.980180      3.712864
  N      -5.948101      5.763727      3.655739
  C      -6.475916      5.426283      2.457163
  N      -5.848813      5.288344      1.301287
  C      -4.492412      5.474133      1.333953
  C      -3.745182      5.294795      0.145650
  C      -2.370071      5.436246      0.158743
  C      -1.694213      5.764022      1.354821
  C      -2.400292      5.958291      2.527322
  C      -3.811502      5.822242      2.548492
  C      -6.266810      2.048176      5.167718
  C      -6.415994      0.751912      4.334948
  C      -7.336857      0.936561      3.167187
  N      -6.977509      1.895301      2.315132
  C      -7.752237      2.106561      1.223621
  N      -8.826141      1.427741      0.867300
  C      -9.215650      0.432037      1.718255
  C     -10.347798     -0.352648      1.386376
  C     -10.775578     -1.350016      2.238915
  C     -10.096460     -1.600193      3.453762
  C      -8.981930     -0.862717      3.794171
  C      -8.510255      0.160505      2.934500
  H      -1.865777      0.646785      2.864047
  H      -0.729314     -0.300836      3.828625
  H      -2.752658     -1.956379      4.172693
  H      -1.839365     -1.976639      2.671856
  H      -4.730637      0.773464     -0.018285
  H      -7.738853     -2.615593      0.658597
  H      -7.988993     -4.438132      2.345907
  H      -6.254018     -4.743293      4.115919
  H      -4.288257     -3.268163      4.205888
  H      -5.038969      4.683809      5.990618
  H      -3.982988      5.617513      7.076940
  H      -4.777455      7.126515      5.467968
  H      -3.092779      6.820934      4.985458
  H      -7.557315      5.253752      2.447646
  H      -4.287573      5.033495     -0.764217
  H      -1.796442      5.288061     -0.758212
  H      -0.607246      5.854142      1.355074
  H      -1.867228      6.190187      3.448792
  H      -7.106632      2.122520      5.881140
  H      -6.370335      2.905626      4.481960
  H      -5.415939      0.520186      3.934448
  H      -6.699962     -0.093672      4.972686
  H      -7.428223      2.924205      0.571705
  H     -10.860989     -0.138893      0.447839
  H     -11.645369     -1.955163      1.977710
  H     -10.452270     -2.388613      4.118739
  H      -8.453654     -1.077208      4.723132
  N      -3.971066      2.527465      2.938627
  H      -3.673078      1.692910      2.399374
  H      -3.575337      3.337161      2.450343
  H      -4.996729      2.564193      2.802721
  N      -1.386902      2.895014      4.185036
  N      -0.453292      3.201762      3.617987
92
Coordinates from ORCA-job orca E -6196.618608141505
  N      -2.340943      0.524329      4.889454
  Mo     -3.175698      2.356797      5.035880
  N      -4.988865      2.095485      5.846646
  C      -5.067517      2.086514      7.301246
  C      -3.835926      1.384023      7.850235
  N      -2.613978      1.944626      7.200155
  C      -1.526042      0.938542      7.151684
  C      -1.865515     -0.120945      6.107161
  C      -2.190065      3.212767      7.876333
  C      -1.898018      4.279131      6.814759
  N      -2.975963      4.245309      5.842713
  H      -0.954901     -0.717640      5.912947
  H      -2.616953     -0.829889      6.509664
  H      -0.613466      1.468900      6.845896
  H      -1.357711      0.487267      8.148077
  H      -1.805837      5.268015      7.301821
  H      -0.932639      4.066908      6.327076
  H      -3.030303      3.556426      8.496524
  H      -1.335127      3.016344      8.545928
  H      -5.969395      1.555874      7.657893
  H      -5.129843      3.116689      7.713411
  H      -3.896324      0.319425      7.590311
  H      -3.757118      1.470921      8.948273
  C      -1.782717     -0.049315      3.674489
  C      -2.483600     -1.355150      3.253014
  C      -3.743230     -1.175797      2.447174
  N      -3.763405     -0.163365      1.574174
  C      -4.815962     -0.077180      0.723017
  N      -5.843295     -0.896600      0.627842
  C      -5.882270     -1.913278      1.545737
  C      -6.988950     -2.791849      1.538843
  C      -7.082892     -3.804792      2.474855
  C      -6.071003     -3.975545      3.443560
  C      -4.968211     -3.139312      3.462862
  C      -4.842423     -2.091013      2.516855
  C      -4.058320      5.172118      6.071199
  C      -4.104314      6.359095      5.058368
  C      -4.649782      5.959634      3.724374
  N      -5.970033      5.741012      3.677433
  C      -6.505744      5.391510      2.485279
  N      -5.885410      5.242225      1.326972
  C      -4.529585      5.433512      1.348715
  C      -3.789683      5.239497      0.157964
  C      -2.414810      5.384241      0.159999
  C      -1.731649      5.727270      1.347943
  C      -2.430390      5.933814      2.523152
  C      -3.841039      5.794872      2.555057
  C      -6.263071      2.066166      5.152117
  C      -6.422289      0.773269      4.313659
  C      -7.333226      0.973389      3.141266
  N      -6.963793      1.940123      2.302631
  C      -7.729243      2.165504      1.206978
  N      -8.807570      1.499957      0.839351
  C      -9.208483      0.497382      1.677322
  C     -10.343920     -0.276038      1.330811
  C     -10.778570     -1.283907      2.167233
  C     -10.105264     -1.554700      3.381092
  C      -8.989193     -0.826438      3.736649
  C      -8.509571      0.206283      2.892834
  H      -1.859529      0.666871      2.846759
  H      -0.701922     -0.255879      3.808969
  H      -2.662373     -1.974528      4.141632
  H      -1.789881     -1.934167      2.615523
  H      -4.794958      0.775611      0.036485
  H      -7.767518     -2.625917      0.793044
  H      -7.953534     -4.463015      2.474161
  H      -6.158516     -4.774211      4.182097
  H      -4.196657     -3.290246      4.218095
  H      -5.034495      4.662207      5.999812
  H      -3.988372      5.607441      7.085226
  H      -4.789616      7.111555      5.477762
  H      -3.107700      6.810908      4.981727
  H      -7.586867      5.216900      2.484117
  H      -4.337697      4.964579     -0.744522
  H      -1.847718      5.226594     -0.759387
  H      -0.644770      5.818669      1.340211
  H      -1.891455      6.173941      3.439280
  H      -7.104611      2.146997      5.862431
  H      -6.355185      2.925781      4.467467
  H      -5.422504      0.532695      3.919422
  H      -6.720273     -0.070609      4.947040
  H      -7.396405      2.987860      0.565492
  H     -10.851818     -0.046415      0.393127
  H     -11.649302     -1.882307      1.893943
  H     -10.467113     -2.351258      4.033073
  H      -8.465475     -1.056154      4.664599
  N      -3.961779      2.536489      2.934068
  H      -3.675519      1.694475      2.399926
  H      -3.555320      3.336041      2.440479
  H      -4.987003      2.588345      2.797803
  N      -1.380523      2.903489      4.182501
  N      -0.444730      3.213777      3.621334
92
Coordinates from ORCA-job orca E -6196.618834225455
  N      -2.362223      0.530249      4.860142
  Mo     -3.189728      2.364114      5.023351
  N      -5.005005      2.102067      5.832002
  C      -5.084866      2.086779      7.285706
  C      -3.857449      1.374049      7.829277
  N      -2.632450      1.932611      7.184181
  C      -1.549620      0.921390      7.127192
  C      -1.892869     -0.128177      6.073985
  C      -2.202355      3.191999      7.872242
  C      -1.903570      4.264810      6.819837
  N      -2.978673      4.244183      5.845532
  H      -0.985119     -0.728124      5.876819
  H      -2.649355     -0.836109      6.468378
  H      -0.634514      1.450252      6.826443
  H      -1.383913      0.460831      8.119933
  H      -1.808278      5.249046      7.315854
  H      -0.938341      4.052606      6.331724
  H      -3.042105      3.535681      8.493118
  H      -1.350339      2.984860      8.542240
  H      -5.989537      1.558559      7.638963
  H      -5.142602      3.115058      7.703294
  H      -3.924351      0.312095      7.559877
  H      -3.777743      1.451148      8.927845
  C      -1.785428     -0.023279      3.644295
  C      -2.453401     -1.341747      3.210112
  C      -3.739258     -1.183858      2.440856
  N      -3.804993     -0.166775      1.575303
  C      -4.888450     -0.090973      0.762585
  N      -5.908468     -0.922716      0.700226
  C      -5.900063     -1.945147      1.611948
  C      -6.995248     -2.837834      1.641698
  C      -7.037722     -3.860655      2.570786
  C      -5.985441     -4.026977      3.496580
  C      -4.894742     -3.175189      3.481442
  C      -4.820888     -2.116206      2.541645
  C      -4.055716      5.176932      6.072849
  C      -4.086548      6.371228      5.067509
  C      -4.627191      5.984708      3.728837
  N      -5.948999      5.779652      3.672248
  C      -6.479509      5.435795      2.476636
  N      -5.852211      5.280089      1.322531
  C      -4.494787      5.460766      1.353785
  C      -3.746496      5.255621      0.169943
  C      -2.369939      5.386265      0.183444
  C      -1.693391      5.724763      1.376240
  C      -2.399549      5.940789      2.545072
  C      -3.811949      5.815935      2.565269
  C      -6.280466      2.083063      5.138645
  C      -6.447618      0.790766      4.299017
  C      -7.358440      0.989374      3.127812
  N      -6.996506      1.963336      2.294295
  C      -7.762978      2.184746      1.197890
  N      -8.839015      1.515845      0.830165
  C      -9.233036      0.506926      1.663848
  C     -10.365821     -0.269660      1.316356
  C     -10.789623     -1.287688      2.145746
  C     -10.108319     -1.565223      3.353766
  C      -8.996615     -0.831425      3.711881
  C      -8.528165      0.212713      2.875550
  H      -1.875068      0.696505      2.821129
  H      -0.700612     -0.207911      3.780518
  H      -2.588772     -1.990670      4.085036
  H      -1.755717     -1.877401      2.539975
  H      -4.904600      0.764968      0.079859
  H      -7.804696     -2.676435      0.928445
  H      -7.896244     -4.534175      2.596543
  H      -6.031979     -4.834540      4.229143
  H      -4.091838     -3.320447      4.204375
  H      -5.034669      4.673729      5.993613
  H      -3.989334      5.607625      7.089297
  H      -4.767556      7.127230      5.486896
  H      -3.085363      6.814236      4.999278
  H      -7.562068      5.270858      2.469577
  H      -4.289570      4.982508     -0.736069
  H      -1.797677      5.220381     -0.730902
  H      -0.605496      5.804030      1.377643
  H      -1.865701      6.174688      3.465917
  H      -7.120398      2.167848      5.850092
  H      -6.368989      2.944573      4.455978
  H      -5.448496      0.547998      3.906243
  H      -6.748647     -0.050743      4.933962
  H      -7.437234      3.011728      0.558776
  H     -10.879048     -0.035143      0.382814
  H     -11.657959     -1.889097      1.871200
  H     -10.460997     -2.371167      3.999244
  H      -8.467387     -1.065686      4.635491
  N      -3.970984      2.556894      2.921256
  H      -3.703116      1.707666      2.388731
  H      -3.547619      3.345160      2.424698
  H      -4.993766      2.632502      2.784170
  N      -1.390054      2.909123      4.176344
  N      -0.448546      3.218150      3.624583
92
Coordinates from ORCA-job orca E -6196.619017148509
  N      -2.368122      0.526821      4.844499
  Mo     -3.194377      2.360700      5.014668
  N      -5.011845      2.094780      5.818498
  C      -5.094714      2.075784      7.271837
  C      -3.868195      1.362114      7.814766
  N      -2.642619      1.923268      7.174131
  C      -1.560717      0.911823      7.114907
  C      -1.903378     -0.135400      6.059240
  C      -2.213036      3.179770      7.868067
  C      -1.912615      4.256906      6.820091
  N      -2.983628      4.236660      5.842087
  H      -0.996575     -0.736888      5.864093
  H      -2.663101     -0.842064      6.449171
  H      -0.645020      1.441161      6.816684
  H      -1.396048      0.448473      8.106593
  H      -1.822227      5.239206      7.320813
  H      -0.945123      4.049935      6.334273
  H      -3.054110      3.521345      8.488293
  H      -1.363078      2.969811      8.539521
  H      -5.999486      1.545159      7.621401
  H      -5.155175      3.102382      7.692702
  H      -3.934540      0.301249      7.540551
  H      -3.789942      1.434313      8.913728
  C      -1.769585     -0.010832      3.631729
  C      -2.411306     -1.335850      3.180868
  C      -3.709299     -1.190432      2.429815
  N      -3.793252     -0.177792      1.560449
  C      -4.892157     -0.108083      0.768436
  N      -5.916007     -0.936877      0.734761
  C      -5.888776     -1.954330      1.651143
  C      -6.984709     -2.844792      1.711000
  C      -7.002800     -3.867988      2.640155
  C      -5.925731     -4.037046      3.536555
  C      -4.835781     -3.185821      3.494328
  C      -4.786479     -2.124511      2.554798
  C      -4.064463      5.164949      6.066318
  C      -4.096311      6.366774      5.069423
  C      -4.628738      5.986171      3.726364
  N      -5.949239      5.774839      3.661134
  C      -6.469695      5.427133      2.462397
  N      -5.834709      5.274094      1.312206
  C      -4.478844      5.464316      1.351867
  C      -3.720858      5.263881      0.173294
  C      -2.345123      5.403002      0.196316
  C      -1.679171      5.747517      1.393022
  C      -2.394507      5.960255      2.556634
  C      -3.806159      5.825307      2.567516
  C      -6.287936      2.080081      5.125418
  C      -6.467754      0.787726      4.288452
  C      -7.378495      0.992818      3.119228
  N      -7.011472      1.965446      2.286113
  C      -7.778519      2.191281      1.190856
  N      -8.862936      1.533823      0.827634
  C      -9.263845      0.528453      1.662653
  C     -10.410361     -0.231131      1.323161
  C     -10.839156     -1.247411      2.152025
  C     -10.147803     -1.540963      3.350519
  C      -9.024522     -0.821839      3.702280
  C      -8.553236      0.223187      2.868667
  H      -1.860937      0.712119      2.811529
  H      -0.684000     -0.182290      3.778146
  H      -2.523477     -2.007690      4.040991
  H      -1.706525     -1.836998      2.491811
  H      -4.922427      0.742400      0.079586
  H      -7.811261     -2.684215      1.017686
  H      -7.857677     -4.544859      2.686058
  H      -5.952241     -4.846715      4.267639
  H      -4.013209     -3.331281      4.194224
  H      -5.040782      4.658240      5.978715
  H      -4.006181      5.591370      7.085213
  H      -4.783939      7.115073      5.491241
  H      -3.097266      6.815618      5.009722
  H      -7.551306      5.256224      2.449945
  H      -4.255817      4.985661     -0.735910
  H      -1.766508      5.238790     -0.714124
  H      -0.591985      5.833871      1.401654
  H      -1.868996      6.198909      3.480857
  H      -7.125587      2.173063      5.838431
  H      -6.372166      2.940711      4.441461
  H      -5.469713      0.535128      3.897751
  H      -6.777133     -0.048455      4.926386
  H      -7.444944      3.011552      0.546792
  H     -10.930006      0.014992      0.396298
  H     -11.719653     -1.834091      1.884616
  H     -10.502679     -2.347359      3.994081
  H      -8.489490     -1.067470      4.619403
  N      -3.966062      2.550138      2.909849
  H      -3.700545      1.697908      2.380175
  H      -3.537057      3.334059      2.409590
  H      -4.987280      2.630699      2.767670
  N      -1.386853      2.904290      4.182172
  N      -0.431092      3.206868      3.650792
92
Coordinates from ORCA-job orca E -6196.619163719086
  N      -2.378327      0.528031      4.818189
  Mo     -3.205713      2.360361      5.002607
  N      -5.022140      2.085285      5.805463
  C      -5.105752      2.057066      7.258935
  C      -3.878995      1.340636      7.796950
  N      -2.654098      1.907356      7.159586
  C      -1.572689      0.896044      7.093284
  C      -1.916856     -0.143286      6.030161
  C      -2.224549      3.158807      7.863190
  C      -1.923469      4.244127      6.823476
  N      -2.993017      4.230264      5.843588
  H      -1.011895     -0.746461      5.832876
  H      -2.680002     -0.849318      6.414015
  H      -0.656548      1.426682      6.798294
  H      -1.408123      0.426047      8.081858
  H      -1.834304      5.222825      7.331296
  H      -0.954942      4.041208      6.337853
  H      -3.065863      3.495467      8.485854
  H      -1.374799      2.943564      8.533231
  H      -6.009957      1.522892      7.604842
  H      -5.167615      3.080505      7.687018
  H      -3.944658      0.281640      7.515644
  H      -3.800627      1.405224      8.896537
  C      -1.762643      0.008583      3.605807
  C      -2.379111     -1.325287      3.147507
  C      -3.696053     -1.199429      2.427566
  N      -3.812161     -0.190777      1.557357
  C      -4.931325     -0.134862      0.793545
  N      -5.949508     -0.972006      0.791759
  C      -5.888875     -1.985509      1.710897
  C      -6.975898     -2.884143      1.804325
  C      -6.960170     -3.904003      2.737025
  C      -5.856934     -4.062166      3.602967
  C      -4.775311     -3.202848      3.527647
  C      -4.760537     -2.143358      2.584251
  C      -4.072069      5.160355      6.068785
  C      -4.097645      6.365429      5.075954
  C      -4.618535      5.990343      3.726784
  N      -5.938123      5.776229      3.649631
  C      -6.448014      5.436817      2.443825
  N      -5.804112      5.294875      1.297200
  C      -4.448987      5.486808      1.349273
  C      -3.681357      5.299487      0.174857
  C      -2.306131      5.441268      0.209849
  C      -1.650429      5.778071      1.414173
  C      -2.375424      5.978910      2.573923
  C      -3.786626      5.839628      2.573152
  C      -6.297159      2.076023      5.110118
  C      -6.483878      0.787337      4.269384
  C      -7.396050      1.000962      3.101993
  N      -7.025097      1.972466      2.269015
  C      -7.794035      2.204062      1.176132
  N      -8.881938      1.551775      0.813461
  C      -9.286386      0.547986      1.648890
  C     -10.438551     -0.204583      1.312031
  C     -10.872551     -1.217615      2.142298
  C     -10.180023     -1.515575      3.339034
  C      -9.051029     -0.804054      3.687750
  C      -8.575200      0.238130      2.853232
  H      -1.863848      0.732818      2.787902
  H      -0.674933     -0.144594      3.756404
  H      -2.457039     -2.012937      3.998491
  H      -1.675320     -1.795627      2.436104
  H      -4.986416      0.711370      0.100953
  H      -7.822409     -2.732764      1.133322
  H      -7.808565     -4.586942      2.809566
  H      -5.856565     -4.869803      4.336897
  H      -3.931719     -3.340276      4.203694
  H      -5.050355      4.657883      5.976426
  H      -4.014099      5.582705      7.089333
  H      -4.789446      7.111348      5.495741
  H      -3.098270      6.814697      5.027019
  H      -7.528993      5.262266      2.422049
  H      -4.208532      5.028327     -0.741104
  H      -1.719997      5.285360     -0.697419
  H      -0.563583      5.868077      1.431733
  H      -1.857748      6.213424      3.503529
  H      -7.135613      2.170575      5.822313
  H      -6.376480      2.939359      4.429194
  H      -5.487697      0.528679      3.876419
  H      -6.796816     -0.047913      4.906882
  H      -7.456382      3.022573      0.531516
  H     -10.958840      0.044816      0.386303
  H     -11.757825     -1.798202      1.877457
  H     -10.537569     -2.320711      3.982817
  H      -8.514625     -1.054838      4.602717
  N      -3.980386      2.554330      2.898192
  H      -3.722755      1.700011      2.367775
  H      -3.547326      3.334897      2.395154
  H      -5.001952      2.640761      2.758817
  N      -1.397747      2.909853      4.176131
  N      -0.439528      3.215109      3.650129
92
Coordinates from ORCA-job orca E -6196.619298921727
  N      -2.386910      0.526461      4.787066
  Mo     -3.215771      2.357506      4.986812
  N      -5.031792      2.071993      5.785540
  C      -5.116849      2.031791      7.239241
  C      -3.889415      1.313417      7.773475
  N      -2.664518      1.886563      7.140633
  C      -1.582479      0.876429      7.066340
  C      -1.927464     -0.154350      5.994999
  C      -2.235970      3.132498      7.854872
  C      -1.935719      4.227531      6.824654
  N      -3.004000      4.218492      5.843088
  H      -1.024075     -0.758808      5.795102
  H      -2.693676     -0.860215      6.371858
  H      -0.666136      1.408972      6.775276
  H      -1.417242      0.398624      8.051090
  H      -1.849919      5.202228      7.340455
  H      -0.965687      4.031153      6.339525
  H      -3.077103      3.462334      8.481453
  H      -1.385419      2.912237      8.522269
  H      -6.020612      1.493626      7.580136
  H      -5.180702      3.051682      7.675492
  H      -3.953623      0.256198      7.486039
  H      -3.812103      1.370820      8.873615
  C      -1.752865      0.030112      3.574158
  C      -2.336755     -1.313934      3.104182
  C      -3.673294     -1.209906      2.419742
  N      -3.818757     -0.212401      1.540523
  C      -4.958811     -0.171794      0.807986
  N      -5.975214     -1.010338      0.851219
  C      -5.884733     -2.010203      1.782727
  C      -6.968446     -2.906394      1.924362
  C      -6.922049     -3.913740      2.869451
  C      -5.790197     -4.062085      3.699354
  C      -4.711726     -3.204409      3.576919
  C      -4.728406     -2.156002      2.620593
  C      -4.084838      5.145466      6.072564
  C      -4.108942      6.357242      5.088094
  C      -4.615030      5.987254      3.731427
  N      -5.933030      5.767483      3.640919
  C      -6.430434      5.436517      2.427334
  N      -5.776121      5.307819      1.285321
  C      -4.422333      5.505116      1.350708
  C      -3.644228      5.334348      0.180805
  C      -2.270299      5.483821      0.228249
  C      -1.626416      5.813346      1.440831
  C      -2.361976      5.998135      2.596602
  C      -3.772163      5.849505      2.583706
  C      -6.305580      2.069822      5.088453
  C      -6.499253      0.786696      4.242702
  C      -7.414568      1.011730      3.079093
  N      -7.039396      1.982546      2.246986
  C      -7.808336      2.219292      1.155653
  N      -8.900253      1.573169      0.793419
  C      -9.310506      0.572619      1.630114
  C     -10.466954     -0.173671      1.294118
  C     -10.907424     -1.183316      2.125625
  C     -10.216151     -1.484315      3.321990
  C      -9.081676     -0.780517      3.668670
  C      -8.599544      0.257993      2.833160
  H      -1.867095      0.756842      2.760297
  H      -0.662620     -0.100290      3.728821
  H      -2.375520     -2.019970      3.942662
  H      -1.634325     -1.746782      2.368467
  H      -5.034910      0.661368      0.101786
  H      -7.836300     -2.763615      1.279282
  H      -7.768652     -4.593961      2.980145
  H      -5.765456     -4.860222      4.443219
  H      -3.845786     -3.333916      4.225834
  H      -5.062596      4.643206      5.973441
  H      -4.029392      5.559912      7.096426
  H      -4.809879      7.094887      5.507801
  H      -3.112502      6.814010      5.052521
  H      -7.510586      5.258936      2.394247
  H      -4.162419      5.070742     -0.742491
  H      -1.676092      5.340300     -0.676068
  H      -0.540382      5.911123      1.467679
  H      -1.853346      6.229630      3.531841
  H      -7.144109      2.166422      5.800612
  H      -6.380064      2.936769      4.411413
  H      -5.505616      0.522838      3.846351
  H      -6.815136     -0.049733      4.877329
  H      -7.466072      3.035398      0.510436
  H     -10.985976      0.077488      0.368115
  H     -11.796371     -1.758544      1.861698
  H     -10.577728     -2.287149      3.966473
  H      -8.545520     -1.035940      4.582536
  N      -3.991057      2.551695      2.882712
  H      -3.738529      1.695666      2.353126
  H      -3.556926      3.329076      2.375268
  H      -5.012876      2.639816      2.744765
  N      -1.405121      2.911893      4.173543
  N      -0.439351      3.216840      3.661522
92
Coordinates from ORCA-job orca E -6196.619429852865
  N      -2.387218      0.525160      4.757920
  Mo     -3.222240      2.352306      4.970562
  N      -5.037616      2.053405      5.765206
  C      -5.124139      2.002699      7.218570
  C      -3.894892      1.284965      7.749705
  N      -2.670974      1.866391      7.121868
  C      -1.585816      0.859991      7.040900
  C      -1.927956     -0.163437      5.961650
  C      -2.246936      3.108004      7.846109
  C      -1.949840      4.212231      6.824928
  N      -3.016849      4.207068      5.841965
  H      -1.024207     -0.766336      5.759022
  H      -2.695078     -0.871485      6.331784
  H      -0.670604      1.396837      6.754170
  H      -1.419600      0.375349      8.022099
  H      -1.868205      5.183252      7.348148
  H      -0.978330      4.022799      6.340020
  H      -3.088744      3.429482      8.476091
  H      -1.394934      2.885229      8.510875
  H      -6.026600      1.459544      7.554980
  H      -5.191455      3.019515      7.661441
  H      -3.955456      0.229157      7.456621
  H      -3.819207      1.336237      8.850185
  C      -1.741240      0.047246      3.543915
  C      -2.301218     -1.304636      3.067217
  C      -3.654814     -1.218462      2.416011
  N      -3.826175     -0.233237      1.527121
  C      -4.984320     -0.206831      0.823310
  N      -5.998167     -1.045710      0.908417
  C      -5.881163     -2.030120      1.853103
  C      -6.960546     -2.923584      2.039487
  C      -6.887046     -3.916179      2.998354
  C      -5.731680     -4.051985      3.797713
  C      -4.657445     -3.196752      3.631052
  C      -4.701640     -2.163060      2.659600
  C      -4.100655      5.129242      6.077329
  C      -4.126442      6.346116      5.099448
  C      -4.617932      5.979459      3.736565
  N      -5.933435      5.750095      3.634005
  C      -6.418723      5.425656      2.413578
  N      -5.754356      5.312186      1.275857
  C      -4.402419      5.518392      1.353734
  C      -3.614031      5.364839      0.188463
  C      -2.241678      5.523773      0.248164
  C      -1.609677      5.845523      1.469060
  C      -2.355792      6.014148      2.620509
  C      -3.764571      5.855812      2.595028
  C      -6.310751      2.058144      5.067131
  C      -6.508189      0.781067      4.213948
  C      -7.424538      1.017375      3.052928
  N      -7.042497      1.986634      2.222183
  C      -7.810770      2.231573      1.132440
  N      -8.908432      1.594908      0.770459
  C      -9.327376      0.598242      1.607705
  C     -10.492104     -0.135796      1.273717
  C     -10.943409     -1.139319      2.107104
  C     -10.254473     -1.446071      3.303177
  C      -9.111345     -0.754917      3.647402
  C      -8.618183      0.276774      2.809849
  H      -1.869564      0.774899      2.733159
  H      -0.648677     -0.063224      3.698679
  H      -2.305181     -2.022962      3.896395
  H      -1.604998     -1.708623      2.310042
  H      -5.079824      0.613950      0.105159
  H      -7.845836     -2.790463      1.416495
  H      -7.730221     -4.594183      3.143348
  H      -5.685391     -4.839045      4.552292
  H      -3.772893     -3.317124      4.256538
  H      -5.077307      4.625593      5.973995
  H      -4.046488      5.537294      7.103731
  H      -4.836847      7.075353      5.518048
  H      -3.133527      6.811297      5.075212
  H      -7.497142      5.240004      2.370430
  H      -4.122919      5.107712     -0.741802
  H      -1.639481      5.393720     -0.652915
  H      -0.524618      5.950906      1.505570
  H      -1.856248      6.240980      3.561853
  H      -7.149465      2.152771      5.779465
  H      -6.382770      2.930082      4.396120
  H      -5.516765      0.514682      3.814429
  H      -6.826370     -0.058282      4.843566
  H      -7.462589      3.045914      0.488269
  H     -11.009401      0.119813      0.347951
  H     -11.839310     -1.704556      1.845089
  H     -10.624871     -2.243053      3.949957
  H      -8.577703     -1.015381      4.561295
  N      -3.996842      2.548662      2.866231
  H      -3.746536      1.693633      2.335052
  H      -3.561688      3.325357      2.359013
  H      -5.018760      2.638004      2.728011
  N      -1.412852      2.917973      4.166404
  N      -0.444988      3.228312      3.661617
92
Coordinates from ORCA-job orca E -6196.619555004526
  N      -2.383642      0.521236      4.724388
  Mo     -3.228765      2.342920      4.949264
  N      -5.043226      2.029886      5.739969
  C      -5.130519      1.967761      7.192724
  C      -3.898552      1.252070      7.720693
  N      -2.676157      1.842985      7.098150
  C      -1.586035      0.842361      7.010412
  C      -1.922402     -0.174066      5.923168
  C      -2.258295      3.080667      7.832257
  C      -1.966108      4.193753      6.819877
  N      -3.032716      4.192120      5.836521
  H      -1.016596     -0.772789      5.717386
  H      -2.688567     -0.886753      6.286266
  H      -0.673141      1.385739      6.728653
  H      -1.418040      0.350961      7.987902
  H      -1.888753      5.161245      7.350260
  H      -0.993441      4.011506      6.334562
  H      -3.100676      3.392657      8.466179
  H      -1.403879      2.856748      8.493659
  H      -6.031032      1.418614      7.524500
  H      -5.202190      2.981396      7.642350
  H      -3.954241      0.197292      7.422753
  H      -3.824630      1.298077      8.821375
  C      -1.727885      0.061882      3.508526
  C      -2.263556     -1.297210      3.022983
  C      -3.633728     -1.229024      2.406993
  N      -3.828051     -0.262482      1.501686
  C      -5.004225     -0.250921      0.828296
  N      -6.016201     -1.086557      0.961294
  C      -5.875060     -2.047347      1.926271
  C      -6.951910     -2.931762      2.165734
  C      -6.855394     -3.897925      3.149503
  C      -5.678549     -4.016092      3.920524
  C      -4.606523     -3.170499      3.700418
  C      -4.674647     -2.163647      2.702850
  C      -4.121211      5.106501      6.082467
  C      -4.152371      6.331280      5.115335
  C      -4.624148      5.969715      3.744446
  N      -5.936063      5.729337      3.625208
  C      -6.405065      5.413144      2.396104
  N      -5.726718      5.318613      1.264905
  C      -4.377317      5.535945      1.360108
  C      -3.574898      5.404909      0.201726
  C      -2.204825      5.575790      0.278790
  C      -1.589084      5.885695      1.511184
  C      -2.349563      6.033349      2.656069
  C      -3.756373      5.863857      2.612278
  C      -6.317171      2.041817      5.042841
  C      -6.517453      0.771675      4.180530
  C      -7.436320      1.019321      3.023752
  N      -7.045929      1.984198      2.191766
  C      -7.813778      2.236644      1.103600
  N      -8.918248      1.610553      0.743770
  C      -9.347846      0.620903      1.584225
  C     -10.520237     -0.101385      1.252675
  C     -10.982334     -1.097682      2.089091
  C     -10.297772     -1.406648      3.286977
  C      -9.146765     -0.726816      3.628866
  C      -8.641049      0.294892      2.786563
  H      -1.872261      0.790693      2.701592
  H      -0.633054     -0.027302      3.661700
  H      -2.229327     -2.027818      3.841018
  H      -1.576210     -1.669773      2.242708
  H      -5.117621      0.552222      0.093133
  H      -7.853140     -2.810683      1.563665
  H      -7.697007     -4.567589      3.336038
  H      -5.614309     -4.782713      4.694613
  H      -3.705640     -3.277576      4.305141
  H      -5.095370      4.599151      5.974503
  H      -4.068402      5.504837      7.112659
  H      -4.876443      7.047550      5.532878
  H      -3.165391      6.809726      5.105916
  H      -7.481156      5.218271      2.339080
  H      -4.070826      5.156603     -0.737878
  H      -1.591677      5.464446     -0.617379
  H      -0.505409      5.999512      1.561508
  H      -1.862658      6.251497      3.606197
  H      -7.155080      2.132090      5.756673
  H      -6.388719      2.919707      4.379327
  H      -5.528879      0.505937      3.775136
  H      -6.835223     -0.073269      4.802984
  H      -7.458482      3.046496      0.457851
  H     -11.034570      0.156133      0.325759
  H     -11.883420     -1.655106      1.827978
  H     -10.678111     -2.195462      3.938052
  H      -8.617018     -0.989231      4.544493
  N      -4.003854      2.540944      2.844614
  H      -3.753549      1.689390      2.309521
  H      -3.569875      3.319587      2.339951
  H      -5.026088      2.629727      2.705714
  N      -1.421728      2.922083      4.154407
  N      -0.451825      3.238436      3.657425
92
Coordinates from ORCA-job orca E -6196.619656313165
  N      -2.374273      0.518036      4.705161
  Mo     -3.232305      2.332836      4.936126
  N      -5.045635      2.008218      5.724932
  C      -5.133141      1.939067      7.177101
  C      -3.897488      1.228127      7.702763
  N      -2.678078      1.828422      7.083659
  C      -1.581808      0.834775      6.993012
  C      -1.910189     -0.179317      5.901469
  C      -2.268169      3.065489      7.823033
  C      -1.981385      4.183538      6.814866
  N      -3.047313      4.181052      5.830992
  H      -1.000418     -0.771497      5.694324
  H      -2.672717     -0.898266      6.260260
  H      -0.672201      1.385395      6.714700
  H      -1.411956      0.340464      7.968691
  H      -1.908724      5.149469      7.348878
  H      -1.007808      4.007345      6.329162
  H      -3.112718      3.370431      8.457432
  H      -1.412714      2.844021      8.483914
  H      -6.030809      1.383631      7.506018
  H      -5.210397      2.950527      7.630749
  H      -3.947116      0.174024      7.401025
  H      -3.824573      1.270780      8.803555
  C      -1.711690      0.071489      3.488854
  C      -2.232346     -1.291003      2.995734
  C      -3.610577     -1.234579      2.397648
  N      -3.817093     -0.282538      1.479451
  C      -5.003511     -0.280654      0.824202
  N      -6.013635     -1.114158      0.985296
  C      -5.859093     -2.057708      1.964728
  C      -6.932635     -2.937607      2.235737
  C      -6.822545     -3.883969      3.237443
  C      -5.636100     -3.985231      3.996538
  C      -4.567242     -3.144713      3.745137
  C      -4.648403     -2.160085      2.726925
  C      -4.142021      5.086743      6.082357
  C      -4.181491      6.315983      5.121698
  C      -4.638165      5.955629      3.745577
  N      -5.946586      5.704643      3.613277
  C      -6.401726      5.389446      2.378629
  N      -5.711929      5.306993      1.253342
  C      -4.365408      5.536422      1.362037
  C      -3.551162      5.419530      0.210334
  C      -2.183416      5.602109      0.301500
  C      -1.581792      5.908318      1.541849
  C      -2.354067      6.042185      2.680363
  C      -3.758858      5.862070      2.621587
  C      -6.320565      2.024581      5.029069
  C      -6.524049      0.757140      4.162505
  C      -7.440865      1.013448      3.006424
  N      -7.037403      1.971197      2.172354
  C      -7.803550      2.234563      1.085533
  N      -8.919517      1.627011      0.730032
  C      -9.364107      0.646369      1.573458
  C     -10.552097     -0.052635      1.248483
  C     -11.030582     -1.037497      2.089067
  C     -10.346840     -1.358161      3.284498
  C      -9.181174     -0.700239      3.620570
  C      -8.658953      0.309605      2.774004
  H      -1.865354      0.801764      2.684871
  H      -0.615829     -0.004704      3.641568
  H      -2.175724     -2.029026      3.805631
  H      -1.549829     -1.642725      2.201984
  H      -5.128291      0.511134      0.078672
  H      -7.841003     -2.828757      1.642206
  H      -7.659750     -4.552312      3.446299
  H      -5.562054     -4.735987      4.785126
  H      -3.659214     -3.238601      4.341257
  H      -5.112228      4.572590      5.971543
  H      -4.092648      5.480181      7.114611
  H      -4.917158      7.021475      5.537055
  H      -3.200315      6.806425      5.121545
  H      -7.475267      5.184347      2.311021
  H      -4.035800      5.172675     -0.735477
  H      -1.561115      5.503072     -0.589632
  H      -0.499592      6.030028      1.603303
  H      -1.878122      6.255958      3.637010
  H      -7.157810      2.113630      5.743650
  H      -6.390969      2.904694      4.368416
  H      -5.536698      0.490558      3.755622
  H      -6.845110     -0.089478      4.781099
  H      -7.438032      3.038900      0.438587
  H     -11.065912      0.214417      0.324030
  H     -11.945032     -1.575713      1.833694
  H     -10.741389     -2.136115      3.940123
  H      -8.654605     -0.968711      4.536286
  N      -4.005776      2.531027      2.830093
  H      -3.751002      1.683721      2.291333
  H      -3.574421      3.313844      2.329929
  H      -5.028155      2.616582      2.689536
  N      -1.427657      2.925352      4.145955
  N      -0.457208      3.247415      3.653589
92
Coordinates from ORCA-job orca E -6196.619736931417
  N      -2.365803      0.513303      4.680288
  Mo     -3.237365      2.320948      4.919261
  N      -5.049852      1.985631      5.706538
  C      -5.136298      1.905629      7.158279
  C      -3.896800      1.198125      7.678914
  N      -2.680731      1.809445      7.064399
  C      -1.577962      0.823498      6.969916
  C      -1.898197     -0.187382      5.873106
  C      -2.278963      3.045229      7.810584
  C      -1.996379      4.168858      6.807438
  N      -3.061754      4.166210      5.822898
  H      -0.983871     -0.771723      5.663701
  H      -2.655673     -0.914069      6.227280
  H      -0.671962      1.382153      6.695759
  H      -1.406069      0.325475      7.943379
  H      -1.927929      5.132846      7.345658
  H      -1.022093      3.998844      6.321074
  H      -3.126549      3.343051      8.444294
  H      -1.423767      2.825414      8.472293
  H      -6.030783      1.342902      7.483460
  H      -5.219218      2.913521      7.618978
  H      -3.940365      0.145685      7.370134
  H      -3.824471      1.234121      8.780030
  C      -1.696447      0.081465      3.463099
  C      -2.198188     -1.285678      2.962580
  C      -3.587699     -1.242377      2.390807
  N      -3.809111     -0.308382      1.457482
  C      -5.009495     -0.314311      0.828387
  N      -6.018340     -1.142045      1.025161
  C      -5.847129     -2.065953      2.020122
  C      -6.917159     -2.937360      2.330598
  C      -6.790319     -3.860313      3.352106
  C      -5.591215     -3.945356      4.093303
  C      -4.525130     -3.113909      3.803015
  C      -4.622419     -2.154890      2.762062
  C      -4.163322      5.062156      6.080177
  C      -4.211880      6.299204      5.130875
  C      -4.652314      5.944980      3.747718
  N      -5.957241      5.686392      3.599067
  C      -6.396002      5.374446      2.357547
  N      -5.692694      5.302957      1.239898
  C      -4.349273      5.542235      1.365158
  C      -3.521092      5.439659      0.221873
  C      -2.156026      5.633243      0.330109
  C      -1.571110      5.936384      1.579159
  C      -2.357055      6.055939      2.709787
  C      -3.759572      5.864841      2.633338
  C      -6.326385      2.008009      5.013535
  C      -6.533064      0.745516      4.139111
  C      -7.448820      1.012274      2.985025
  N      -7.035131      1.965398      2.150263
  C      -7.800791      2.239707      1.065707
  N      -8.926356      1.648292      0.713641
  C      -9.382733      0.674164      1.558528
  C     -10.583036     -0.005739      1.238680
  C     -11.072275     -0.984254      2.080405
  C     -10.386983     -1.318035      3.271510
  C      -9.209805     -0.678322      3.602900
  C      -8.677066      0.325403      2.755547
  H      -1.861279      0.812600      2.661976
  H      -0.599346      0.020777      3.614173
  H      -2.111780     -2.032610      3.761010
  H      -1.523854     -1.611315      2.151046
  H      -5.148677      0.464346      0.071674
  H      -7.835700     -2.840596      1.750737
  H      -7.623469     -4.523814      3.590579
  H      -5.505683     -4.676303      4.899146
  H      -3.608219     -3.193999      4.387006
  H      -5.128718      4.540345      5.964023
  H      -4.119255      5.447288      7.115881
  H      -4.960114      6.991501      5.545874
  H      -3.237415      6.802806      5.142193
  H      -7.467173      5.162104      2.276516
  H      -3.992601      5.194021     -0.730854
  H      -1.522707      5.545725     -0.554429
  H      -0.490676      6.066142      1.653581
  H      -1.894196      6.265267      3.673687
  H      -7.162298      2.094320      5.729869
  H      -6.396352      2.891326      4.357288
  H      -5.546120      0.481545      3.729728
  H      -6.856282     -0.104872      4.751533
  H      -7.425457      3.037888      0.416548
  H     -11.097626      0.271156      0.317577
  H     -11.996693     -1.507178      1.828915
  H     -10.790167     -2.090841      3.927954
  H      -8.682833     -0.954906      4.516062
  N      -4.012065      2.519851      2.812783
  H      -3.753247      1.675886      2.271284
  H      -3.584956      3.306873      2.314836
  H      -5.034865      2.600846      2.671790
  N      -1.434398      2.926195      4.134419
  N      -0.462446      3.253094      3.648250
92
Coordinates from ORCA-job orca E -6196.619793213646
  N      -2.341448      0.504500      4.665952
  Mo     -3.235700      2.301989      4.901846
  N      -5.046849      1.955203      5.688060
  C      -5.132574      1.868339      7.139573
  C      -3.886703      1.170811      7.658392
  N      -2.675780      1.795829      7.048026
  C      -1.561099      0.823287      6.955764
  C      -1.864470     -0.190544      5.857773
  C      -2.288583      3.034766      7.796150
  C      -2.014076      4.160349      6.793384
  N      -3.079234      4.150695      5.808545
  H      -0.940769     -0.759950      5.648066
  H      -2.610117     -0.930197      6.210805
  H      -0.661655      1.394113      6.685034
  H      -1.386038      0.326867      7.929482
  H      -1.952124      5.124826      7.331711
  H      -1.038918      3.996823      6.306782
  H      -3.140832      3.324294      8.427448
  H      -1.433048      2.823401      8.460124
  H      -6.021418      1.294779      7.461405
  H      -5.226633      2.873208      7.604732
  H      -3.919514      0.118902      7.346069
  H      -3.816660      1.204013      8.759853
  C      -1.673761      0.076192      3.446834
  C      -2.169385     -1.293281      2.943220
  C      -3.561252     -1.256029      2.378390
  N      -3.780125     -0.348898      1.418711
  C      -4.985862     -0.363234      0.800010
  N      -5.997413     -1.182051      1.022748
  C      -5.827109     -2.076440      2.044380
  C      -6.898029     -2.936265      2.384541
  C      -6.772553     -3.820907      3.439894
  C      -5.575270     -3.878327      4.186634
  C      -4.507082     -3.061293      3.865623
  C      -4.601786     -2.144282      2.787567
  C      -4.191140      5.031094      6.076893
  C      -4.257099      6.276942      5.141717
  C      -4.679830      5.929759      3.751524
  N      -5.980318      5.661992      3.585410
  C      -6.401163      5.354637      2.336636
  N      -5.683651      5.297505      1.227036
  C      -4.343979      5.548311      1.370276
  C      -3.500889      5.464665      0.236172
  C      -2.139245      5.671104      0.363470
  C      -1.572547      5.967938      1.622294
  C      -2.373015      6.068585      2.744358
  C      -3.772681      5.865519      2.647999
  C      -6.325660      1.975713      4.997505
  C      -6.530961      0.719215      4.112774
  C      -7.446695      0.997502      2.961683
  N      -7.018083      1.939905      2.121450
  C      -7.785513      2.229759      1.042048
  N      -8.927827      1.665347      0.700640
  C      -9.400791      0.704294      1.551383
  C     -10.622075      0.056464      1.245067
  C     -11.127805     -0.908320      2.092559
  C     -10.438204     -1.260576      3.276148
  C      -9.241567     -0.651105      3.595397
  C      -8.692060      0.338527      2.741905
  H      -1.844723      0.807486      2.646947
  H      -0.575956      0.020674      3.594290
  H      -2.073459     -2.041619      3.738948
  H      -1.497617     -1.608978      2.126074
  H      -5.127254      0.396932      0.025037
  H      -7.815912     -2.859867      1.800703
  H      -7.604833     -4.476655      3.701583
  H      -5.493404     -4.576690      5.021253
  H      -3.592064     -3.118935      4.455073
  H      -5.149916      4.498011      5.958004
  H      -4.149994      5.406432      7.116415
  H      -5.021564      6.950831      5.557395
  H      -3.292458      6.798804      5.165067
  H      -7.469287      5.133063      2.241547
  H      -3.957721      5.222419     -0.724531
  H      -1.493915      5.598821     -0.513666
  H      -0.494334      6.107004      1.710888
  H      -1.924710      6.270954      3.716499
  H      -7.160061      2.052871      5.716452
  H      -6.399721      2.863062      4.347049
  H      -5.543967      0.463143      3.699410
  H      -6.852891     -0.137612      4.716821
  H      -7.396602      3.016934      0.387399
  H     -11.139477      0.347355      0.329861
  H     -12.069199     -1.405383      1.851124
  H     -10.854557     -2.022485      3.937110
  H      -8.712356     -0.938985      4.503807
  N      -4.009416      2.502270      2.793259
  H      -3.735701      1.669924      2.242951
  H      -3.593136      3.302239      2.306617
  H      -5.033210      2.569089      2.648481
  N      -1.437660      2.927492      4.119998
  N      -0.468454      3.264060      3.634862
92
Coordinates from ORCA-job orca E -6196.619844724863
  N      -2.346254      0.501666      4.651015
  Mo     -3.241289      2.296798      4.893961
  N      -5.053337      1.949173      5.676818
  C      -5.141587      1.853131      7.127923
  C      -3.896091      1.152480      7.643043
  N      -2.684935      1.781767      7.037844
  C      -1.569154      0.810618      6.943509
  C      -1.869945     -0.198875      5.840271
  C      -2.299617      3.017678      7.792155
  C      -2.020155      4.146670      6.793976
  N      -3.083123      4.141731      5.806854
  H      -0.944760     -0.765319      5.629097
  H      -2.613946     -0.941637      6.189450
  H      -0.669602      1.383389      6.677322
  H      -1.395837      0.310118      7.915460
  H      -1.957457      5.108907      7.336146
  H      -1.044478      3.983702      6.308205
  H      -3.155255      3.306100      8.419412
  H      -1.448508      2.802855      8.460546
  H      -6.030413      1.276551      7.444396
  H      -5.237708      2.854492      7.600008
  H      -3.928365      0.103228      7.322299
  H      -3.826841      1.177137      8.744883
  C      -1.672790      0.085225      3.431834
  C      -2.154681     -1.287129      2.925070
  C      -3.556565     -1.262313      2.385401
  N      -3.798533     -0.363910      1.423239
  C      -5.015233     -0.390453      0.827032
  N      -6.016084     -1.216057      1.071254
  C      -5.821638     -2.103221      2.095094
  C      -6.877938     -2.971874      2.456051
  C      -6.727850     -3.848547      3.514416
  C      -5.520172     -3.888768      4.244769
  C      -4.464739     -3.063338      3.902873
  C      -4.583730     -2.155225      2.819485
  C      -4.197244      5.018519      6.075579
  C      -4.263735      6.268199      5.146278
  C      -4.682191      5.926287      3.752834
  N      -5.981301      5.655226      3.580860
  C      -6.396450      5.351499      2.329192
  N      -5.675278      5.300480      1.221992
  C      -4.337293      5.555530      1.370561
  C      -3.490402      5.479079      0.238789
  C      -2.130483      5.692550      0.370573
  C      -1.569303      5.990327      1.631431
  C      -2.373124      6.082300      2.751715
  C      -3.771408      5.870640      2.651320
  C      -6.329415      1.976716      4.982847
  C      -6.533451      0.724512      4.091317
  C      -7.447470      1.009390      2.941154
  N      -7.015859      1.953786      2.104644
  C      -7.785157      2.253227      1.029445
  N      -8.933173      1.698873      0.690019
  C      -9.408608      0.735846      1.537179
  C     -10.637949      0.100573      1.235705
  C     -11.146720     -0.864054      2.081658
  C     -10.451089     -1.231022      3.257110
  C      -9.247317     -0.634126      3.571459
  C      -8.696136      0.357605      2.721321
  H      -1.848595      0.817687      2.634030
  H      -0.574487      0.037982      3.580016
  H      -2.035743     -2.042935      3.710404
  H      -1.491115     -1.583576      2.094173
  H      -5.177416      0.364104      0.050715
  H      -7.805069     -2.910601      1.885235
  H      -7.548044     -4.513388      3.791091
  H      -5.419323     -4.579833      5.083266
  H      -3.540807     -3.106947      4.479275
  H      -5.154654      4.483800      5.953037
  H      -4.159301      5.390051      7.116704
  H      -5.030748      6.938613      5.562939
  H      -3.300415      6.791960      5.173904
  H      -7.463582      5.127415      2.228991
  H      -3.943377      5.236907     -0.723703
  H      -1.482121      5.625485     -0.504815
  H      -0.492352      6.136765      1.722776
  H      -1.928755      6.286181      3.725166
  H      -7.165976      2.053475      5.699304
  H      -6.398500      2.866703      4.335345
  H      -5.544553      0.472213      3.679835
  H      -6.856744     -0.134415      4.691235
  H      -7.394158      3.042464      0.378498
  H     -11.159407      0.402230      0.326383
  H     -12.095362     -1.349296      1.845347
  H     -10.868660     -1.994953      3.914865
  H      -8.713391     -0.932404      4.473604
  N      -4.012324      2.504098      2.782825
  H      -3.747481      1.667086      2.235070
  H      -3.588505      3.299069      2.294294
  H      -5.035585      2.580284      2.639184
  N      -1.442337      2.927221      4.114118
  N      -0.474149      3.266770      3.629393
92
Coordinates from ORCA-job orca E -6196.619868748416
  N      -2.343789      0.501764      4.628904
  Mo     -3.249349      2.290629      4.880340
  N      -5.060479      1.930670      5.661260
  C      -5.148120      1.822586      7.111740
  C      -3.898507      1.125319      7.620936
  N      -2.691445      1.767666      7.021132
  C      -1.567761      0.805809      6.923122
  C      -1.860740     -0.200638      5.814761
  C      -2.317257      3.002006      7.783631
  C      -2.039505      4.137676      6.792579
  N      -3.098695      4.132332      5.801051
  H      -0.930989     -0.758305      5.600251
  H      -2.598174     -0.951012      6.161233
  H      -0.672301      1.386559      6.660352
  H      -1.391313      0.302149      7.892889
  H      -1.983298      5.097474      7.339695
  H      -1.061216      3.981947      6.309795
  H      -3.178184      3.281968      8.407607
  H      -1.468837      2.788395      8.455939
  H      -6.033259      1.237788      7.423751
  H      -5.251215      2.819524      7.591700
  H      -3.924403      0.078963      7.290352
  H      -3.829500      1.140160      8.723031
  C      -1.664802      0.098995      3.408296
  C      -2.129500     -1.277565      2.895821
  C      -3.539415     -1.267561      2.378532
  N      -3.800892     -0.381888      1.409773
  C      -5.027448     -0.419692      0.835447
  N      -6.022536     -1.243117      1.109767
  C      -5.808144     -2.115576      2.142361
  C      -6.856624     -2.979724      2.535446
  C      -6.686083     -3.840854      3.603163
  C      -5.464329     -3.871215      4.310506
  C      -4.415988     -3.050676      3.936610
  C      -4.556362     -2.156940      2.843484
  C      -4.217880      5.002798      6.069728
  C      -4.282743      6.261564      5.151835
  C      -4.686906      5.930919      3.751415
  N      -5.984869      5.664667      3.563140
  C      -6.385825      5.366799      2.305119
  N      -5.651279      5.314570      1.206871
  C      -4.314146      5.564103      1.372374
  C      -3.453315      5.485304      0.251344
  C      -2.094432      5.694002      0.400385
  C      -1.548221      5.990515      1.668034
  C      -2.365790      6.084172      2.778223
  C      -3.763146      5.875669      2.660543
  C      -6.336338      1.964222      4.967845
  C      -6.544298      0.717278      4.069048
  C      -7.460085      1.011168      2.922198
  N      -7.024844      1.953224      2.084552
  C      -7.797523      2.260328      1.013922
  N      -8.954046      1.718985      0.681817
  C      -9.433737      0.760283      1.531638
  C     -10.672513      0.139059      1.238815
  C     -11.184241     -0.823193      2.085860
  C     -10.481943     -1.202057      3.253474
  C      -9.269557     -0.618631      3.559534
  C      -8.715805      0.371315      2.708779
  H      -1.850871      0.831237      2.612635
  H      -0.565608      0.065503      3.555018
  H      -1.988808     -2.040102      3.671138
  H      -1.472785     -1.552968      2.052578
  H      -5.205266      0.323044      0.051137
  H      -7.794732     -2.928149      1.981664
  H      -7.500432     -4.501899      3.905591
  H      -5.346984     -4.550221      5.156805
  H      -3.480344     -3.085397      4.494854
  H      -5.172707      4.466193      5.936176
  H      -4.188360      5.364952      7.114522
  H      -5.056753      6.923756      5.568735
  H      -3.321958      6.789257      5.193144
  H      -7.452921      5.148629      2.191053
  H      -3.895199      5.245304     -0.716932
  H      -1.435120      5.623768     -0.466586
  H      -0.472030      6.134398      1.772535
  H      -1.933272      6.287503      3.757183
  H      -7.172594      2.038793      5.685066
  H      -6.404163      2.858048      4.325380
  H      -5.556449      0.464207      3.655939
  H      -6.869771     -0.142716      4.666058
  H      -7.401164      3.044072      0.359435
  H     -11.198071      0.448765      0.334443
  H     -12.140134     -1.297342      1.856333
  H     -10.901017     -1.965406      3.911136
  H      -8.730007     -0.926813      4.455002
  N      -4.023077      2.502900      2.769685
  H      -3.751604      1.670762      2.218609
  H      -3.605641      3.302746      2.283786
  H      -5.047218      2.570510      2.625443
  N      -1.451485      2.933857      4.108685
  N      -0.481717      3.279052      3.630594
92
Coordinates from ORCA-job orca E -6196.619890284162
  N      -2.345530      0.499873      4.632041
  Mo     -3.248304      2.290609      4.879723
  N      -5.061092      1.935149      5.658469
  C      -5.151286      1.826440      7.108469
  C      -3.903437      1.126837      7.619064
  N      -2.694311      1.767647      7.021613
  C      -1.570545      0.805505      6.926117
  C      -1.861158     -0.201377      5.817678
  C      -2.320583      3.001744      7.784351
  C      -2.038226      4.135896      6.793281
  N      -3.095807      4.131830      5.800183
  H      -0.930201     -0.757083      5.603061
  H      -2.596987     -0.953211      6.164470
  H      -0.674440      1.385971      6.665178
  H      -1.396035      0.302298      7.896446
  H      -1.980903      5.096054      7.339619
  H      -1.059419      3.977611      6.312334
  H      -3.182878      3.283293      8.405715
  H      -1.474691      2.786985      8.459564
  H      -6.037759      1.242625      7.418470
  H      -5.254129      2.823289      7.588665
  H      -3.930539      0.080794      7.287490
  H      -3.835989      1.140427      8.721219
  C      -1.668227      0.096177      3.410568
  C      -2.132306     -1.280634      2.897490
  C      -3.543347     -1.274742      2.383533
  N      -3.814289     -0.386686      1.419798
  C      -5.043347     -0.429534      0.850920
  N      -6.032265     -1.259854      1.126923
  C      -5.808083     -2.134797      2.155437
  C      -6.849565     -3.006306      2.550724
  C      -6.668552     -3.870612      3.614328
  C      -5.442719     -3.897350      4.314815
  C      -4.401267     -3.069449      3.938126
  C      -4.552749     -2.171941      2.849790
  C      -4.214883      5.002333      6.069582
  C      -4.278200      6.262827      5.153582
  C      -4.686254      5.935208      3.753743
  N      -5.985565      5.673052      3.568852
  C      -6.391115      5.378500      2.311465
  N      -5.659466      5.323906      1.211488
  C      -4.320932      5.568785      1.373560
  C      -3.463496      5.487527      0.250202
  C      -2.103880      5.694335      0.394914
  C      -1.553542      5.990715      1.660907
  C      -2.367830      6.085964      2.773435
  C      -3.765756      5.879133      2.660211
  C      -6.335371      1.967495      4.962095
  C      -6.539679      0.722109      4.060660
  C      -7.455996      1.018050      2.914789
  N      -7.021484      1.963665      2.080759
  C      -7.796153      2.277385      1.013650
  N      -8.954437      1.739750      0.681650
  C      -9.433129      0.776862      1.527310
  C     -10.673534      0.159309      1.234031
  C     -11.184684     -0.807266      2.076476
  C     -10.479848     -1.194256      3.239869
  C      -9.265864     -0.614301      3.546571
  C      -8.712815      0.380250      2.700573
  H      -1.855388      0.828784      2.615660
  H      -0.568773      0.062793      3.556048
  H      -1.989906     -2.044271      3.671776
  H      -1.476229     -1.554688      2.053576
  H      -5.228874      0.314271      0.069452
  H      -7.791307     -2.958540      2.002668
  H      -7.477607     -4.537216      3.918450
  H      -5.316186     -4.579461      5.157263
  H      -3.461315     -3.101767      4.489447
  H      -5.170104      4.466839      5.935374
  H      -4.185273      5.362950      7.114931
  H      -5.049891      6.925710      5.573521
  H      -3.316174      6.788430      5.194009
  H      -7.459446      5.165178      2.199791
  H      -3.908932      5.248789     -0.716752
  H      -1.447206      5.622536     -0.473929
  H      -0.476931      6.133681      1.762102
  H      -1.931895      6.290190      3.750812
  H      -7.172921      2.039294      5.678102
  H      -6.403805      2.862886      4.321556
  H      -5.551364      0.470863      3.648327
  H      -6.863699     -0.139843      4.655620
  H      -7.399842      3.063640      0.362306
  H     -11.200849      0.474881      0.332707
  H     -12.142044     -1.278496      1.846608
  H     -10.898716     -1.960646      3.894115
  H      -8.724692     -0.928418      4.438981
  N      -4.020239      2.507190      2.768012
  H      -3.754216      1.672369      2.218587
  H      -3.598493      3.303926      2.280964
  H      -5.043912      2.580514      2.623334
  N      -1.449588      2.932570      4.109545
  N      -0.481497      3.279163      3.629586
92
Coordinates from ORCA-job orca E -6196.619902426462
  N      -2.340272      0.498246      4.632902
  Mo     -3.245740      2.287520      4.878482
  N      -5.059446      1.931266      5.655378
  C      -5.150701      1.820089      7.104779
  C      -3.901981      1.121923      7.615662
  N      -2.693523      1.765871      7.020352
  C      -1.566601      0.807175      6.926703
  C      -1.852447     -0.200879      5.817987
  C      -2.324844      3.000824      7.783874
  C      -2.040569      4.134652      6.793436
  N      -3.096041      4.130448      5.798002
  H      -0.919119     -0.752436      5.602971
  H      -2.584996     -0.955953      6.164969
  H      -0.671978      1.390437      6.667052
  H      -1.391897      0.304686      7.897307
  H      -1.984364      5.095011      7.339479
  H      -1.060631      3.976124      6.314770
  H      -3.189781      3.281217      8.402009
  H      -1.481069      2.787710      8.462339
  H      -6.036404      1.234288      7.413209
  H      -5.255831      2.816334      7.585808
  H      -3.927132      0.076349      7.282347
  H      -3.835521      1.133982      8.717820
  C      -1.667308      0.092997      3.409637
  C      -2.131090     -1.284595      2.897547
  C      -3.543571     -1.280608      2.387409
  N      -3.816381     -0.396433      1.420606
  C      -5.044951     -0.444030      0.851273
  N      -6.032567     -1.274467      1.131051
  C      -5.806953     -2.144603      2.163271
  C      -6.847949     -3.014873      2.562929
  C      -6.665707     -3.875313      3.629580
  C      -5.438488     -3.899994      4.327960
  C      -4.397941     -3.073127      3.946981
  C      -4.551298     -2.178265      2.856779
  C      -4.216556      4.998819      6.068559
  C      -4.279958      6.261600      5.155187
  C      -4.688530      5.936213      3.755332
  N      -5.987943      5.674212      3.571670
  C      -6.395039      5.381388      2.314399
  N      -5.664209      5.327127      1.213951
  C      -4.325439      5.571660      1.374915
  C      -3.469253      5.490784      0.250689
  C      -2.109584      5.698277      0.393856
  C      -1.557985      5.994061      1.659579
  C      -2.371297      6.088590      2.772908
  C      -3.769151      5.881451      2.661037
  C      -6.333559      1.967021      4.959116
  C      -6.538519      0.723846      4.055031
  C      -7.455540      1.023654      2.910995
  N      -7.020515      1.970596      2.078839
  C      -7.796378      2.289415      1.014075
  N      -8.956276      1.755013      0.682572
  C      -9.435039      0.789945      1.525810
  C     -10.675277      0.173352      1.230483
  C     -11.185564     -0.797277      2.068711
  C     -10.480626     -1.187932      3.230836
  C      -9.266921     -0.608351      3.539818
  C      -8.714075      0.388955      2.697069
  H      -1.858815      0.824544      2.614783
  H      -0.567411      0.061927      3.551476
  H      -1.984561     -2.047943      3.671222
  H      -1.477419     -1.557659      2.051513
  H      -5.230672      0.295300      0.065712
  H      -7.790582     -2.969096      2.016290
  H      -7.475013     -4.539560      3.937992
  H      -5.310245     -4.579734      5.171996
  H      -3.456714     -3.104493      4.496012
  H      -5.171205      4.463038      5.931912
  H      -4.188778      5.356943      7.114751
  H      -5.051547      6.923159      5.577139
  H      -3.317893      6.787058      5.196466
  H      -7.463581      5.169129      2.203405
  H      -3.915793      5.252865     -0.715912
  H      -1.453938      5.627726     -0.475814
  H      -0.481363      6.137166      1.759925
  H      -1.934201      6.292265      3.749908
  H      -7.171435      2.037598      5.674917
  H      -6.401573      2.864235      4.321103
  H      -5.550841      0.472597      3.641488
  H      -6.862594     -0.139497      4.648061
  H      -7.399757      3.076948      0.364688
  H     -11.202507      0.491641      0.330108
  H     -12.141935     -1.269203      1.836256
  H     -10.899402     -1.956403      3.882626
  H      -8.725748     -0.925529      4.431163
  N      -4.015951      2.506838      2.765760
  H      -3.751089      1.671212      2.216991
  H      -3.591370      3.302430      2.279411
  H      -5.039353      2.582129      2.619258
  N      -1.448460      2.933540      4.110445
  N      -0.482123      3.283762      3.629448
92
Coordinates from ORCA-job orca E -6196.619907465293
  N      -2.336608      0.496871      4.633090
  Mo     -3.244178      2.285250      4.876837
  N      -5.058253      1.928254      5.653532
  C      -5.149162      1.816327      7.102770
  C      -3.899849      1.118974      7.613326
  N      -2.691958      1.764621      7.018795
  C      -1.563368      0.807983      6.926377
  C      -1.846130     -0.200897      5.817693
  C      -2.325665      3.000195      7.782465
  C      -2.041500      4.133862      6.791905
  N      -3.096570      4.128691      5.795925
  H      -0.910993     -0.749098      5.602054
  H      -2.575912     -0.958700      6.164772
  H      -0.669733      1.393066      6.667387
  H      -1.388495      0.306188      7.897295
  H      -1.986147      5.094543      7.337416
  H      -1.061271      3.975623      6.313738
  H      -3.191556      3.279741      8.399608
  H      -1.482382      2.788290      8.461924
  H      -6.034314      1.229672      7.411166
  H      -5.255057      2.812390      7.584079
  H      -3.924040      0.073661      7.279046
  H      -3.833589      1.130248      8.715519
  C      -1.665587      0.091411      3.408974
  C      -2.128676     -1.287289      2.899557
  C      -3.541639     -1.285450      2.390719
  N      -3.816533     -0.401070      1.424733
  C      -5.046229     -0.448717      0.857834
  N      -6.034084     -1.277760      1.140867
  C      -5.806363     -2.147530      2.172884
  C      -6.847513     -3.015942      2.576636
  C      -6.662466     -3.877277      3.642207
  C      -5.432271     -3.904646      4.335322
  C      -4.392127     -3.079073      3.950902
  C      -4.548377     -2.183094      2.861984
  C      -4.217921      4.995853      6.067205
  C      -4.281746      6.260592      5.156202
  C      -4.691591      5.937823      3.756276
  N      -5.991382      5.677184      3.573354
  C      -6.399531      5.385171      2.316256
  N      -5.669384      5.330562      1.215362
  C      -4.330344      5.574004      1.375619
  C      -3.474851      5.492524      0.250937
  C      -2.114808      5.698424      0.393453
  C      -1.562256      5.993253      1.659006
  C      -2.374961      6.088368      2.772758
  C      -3.773068      5.882951      2.661463
  C      -6.332748      1.965248      4.957838
  C      -6.539457      0.723377      4.052237
  C      -7.455712      1.026410      2.908313
  N      -7.018642      1.973626      2.077491
  C      -7.793560      2.295820      1.012928
  N      -8.954613      1.764621      0.680669
  C      -9.435024      0.798403      1.521760
  C     -10.675856      0.184267      1.224294
  C     -11.187559     -0.788156      2.059507
  C     -10.483587     -1.182586      3.221006
  C      -9.269457     -0.604932      3.532392
  C      -8.715066      0.393803      2.692467
  H      -1.860763      0.821631      2.613695
  H      -0.565408      0.062661      3.548399
  H      -1.980515     -2.048752      3.674718
  H      -1.475667     -1.561479      2.053367
  H      -5.232656      0.289821      0.071696
  H      -7.792078     -2.968499      2.033581
  H      -7.471789     -4.540056      3.953667
  H      -5.301529     -4.585572      5.177988
  H      -3.448680     -3.112574      4.495849
  H      -5.172057      4.459688      5.928625
  H      -4.191422      5.352078      7.114041
  H      -5.052836      6.921261      5.580338
  H      -3.319454      6.785546      5.197907
  H      -7.468427      5.174521      2.205805
  H      -3.922122      5.255143     -0.715443
  H      -1.459751      5.627480     -0.476608
  H      -0.485451      6.134963      1.759045
  H      -1.937055      6.290967      3.749580
  H      -7.170374      2.035090      5.674010
  H      -6.400998      2.863341      4.321200
  H      -5.552260      0.470046      3.638508
  H      -6.865545     -0.139995      4.644202
  H      -7.395327      3.083873      0.365130
  H     -11.202303      0.505602      0.324569
  H     -12.144039     -1.258799      1.824909
  H     -10.903550     -1.952141      3.870720
  H      -8.729454     -0.924799      4.423494
  N      -4.015823      2.506628      2.765343
  H      -3.751644      1.670724      2.216532
  H      -3.591055      3.301963      2.278499
  H      -5.039214      2.582378      2.618831
  N      -1.448205      2.933622      4.109707
  N      -0.483025      3.286632      3.628564
92
Coordinates from ORCA-job orca E -6196.619911152779
  N      -2.333809      0.496225      4.633031
  Mo     -3.243323      2.283439      4.875878
  N      -5.057416      1.925877      5.652823
  C      -5.147850      1.812933      7.102044
  C      -3.897744      1.116443      7.611852
  N      -2.690651      1.763826      7.017682
  C      -1.560582      0.809009      6.925896
  C      -1.840924     -0.200534      5.817241
  C      -2.326171      2.999968      7.781394
  C      -2.042558      4.133623      6.790570
  N      -3.097569      4.127531      5.794380
  H      -0.904131     -0.745671      5.600969
  H      -2.568081     -0.960861      6.164368
  H      -0.667882      1.395713      6.667272
  H      -1.385302      0.307677      7.896996
  H      -1.987892      5.094510      7.335797
  H      -1.062241      3.975903      6.312489
  H      -3.192793      3.278792      8.397844
  H      -1.483126      2.789241      8.461490
  H      -6.032297      1.225128      7.410300
  H      -5.254624      2.808555      7.584149
  H      -3.920896      0.071412      7.276573
  H      -3.831345      1.126928      8.714079
  C      -1.664521      0.090970      3.407912
  C      -2.127471     -1.288439      2.900934
  C      -3.540895     -1.287907      2.393287
  N      -3.816542     -0.404254      1.426733
  C      -5.046641     -0.452454      0.860765
  N      -6.034749     -1.280560      1.145729
  C      -5.806117     -2.149696      2.178083
  C      -6.847135     -3.017421      2.583790
  C      -6.660730     -3.878928      3.649014
  C      -5.429280     -3.907189      4.339762
  C      -4.389373     -3.082049      3.953835
  C      -4.547092     -2.185590      2.865439
  C      -4.219646      4.993613      6.065959
  C      -4.283511      6.259764      5.156767
  C      -4.693779      5.938598      3.756565
  N      -5.993735      5.678993      3.573433
  C      -6.401923      5.387309      2.316343
  N      -5.671760      5.332396      1.215432
  C      -4.332713      5.575307      1.375774
  C      -3.477201      5.493986      0.251048
  C      -2.117004      5.698760      0.393836
  C      -1.564332      5.992539      1.659553
  C      -2.376977      6.087690      2.773325
  C      -3.775287      5.883462      2.661763
  C      -6.332367      1.964532      4.957882
  C      -6.541191      0.723517      4.051499
  C      -7.456313      1.028495      2.907104
  N      -7.017667      1.975564      2.076887
  C      -7.791851      2.299483      1.012204
  N      -8.953300      1.769796      0.679119
  C      -9.435045      0.803257      1.519147
  C     -10.676125      0.190346      1.220397
  C     -11.188985     -0.782493      2.054473
  C     -10.486034     -1.178309      3.216114
  C      -9.271745     -0.601644      3.528849
  C      -8.716070      0.397183      2.689957
  H      -1.862152      0.820388      2.612431
  H      -0.564101      0.063353      3.545460
  H      -1.977837     -2.048217      3.677428
  H      -1.475216     -1.563753      2.054432
  H      -5.233292      0.285171      0.073783
  H      -7.792365     -2.969507      2.041975
  H      -7.469860     -4.541344      3.961843
  H      -5.297486     -4.588509      5.181961
  H      -3.445133     -3.116201      4.497342
  H      -5.173188      4.456906      5.925526
  H      -4.194561      5.348440      7.113306
  H      -5.054328      6.920073      5.581976
  H      -3.320997      6.784195      5.199067
  H      -7.470844      5.176728      2.205977
  H      -3.924462      5.257033     -0.715451
  H      -1.461983      5.627836     -0.476269
  H      -0.487409      6.133240      1.759851
  H      -1.938903      6.289223      3.750247
  H      -7.169593      2.034740      5.674477
  H      -6.400029      2.863009      4.321797
  H      -5.554291      0.468503      3.637896
  H      -6.869444     -0.139489      4.642782
  H      -7.392300      3.087353      0.364954
  H     -11.201896      0.513058      0.320771
  H     -12.145449     -1.252496      1.818612
  H     -10.906759     -1.948251      3.864890
  H      -8.732709     -0.922395      4.420219
  N      -4.016146      2.506815      2.765440
  H      -3.753071      1.670661      2.216415
  H      -3.590939      3.301764      2.278291
  H      -5.039556      2.583551      2.619515
  N      -1.448178      2.933823      4.109140
  N      -0.483402      3.288929      3.628684
92
Coordinates from ORCA-job orca E -6196.619912691897
  N      -2.332288      0.495864      4.633037
  Mo     -3.242914      2.282329      4.875176
  N      -5.056882      1.924701      5.652606
  C      -5.146865      1.810912      7.101848
  C      -3.896145      1.115070      7.610964
  N      -2.689665      1.763621      7.016882
  C      -1.558591      0.809999      6.925400
  C      -1.837495     -0.200091      5.816926
  C      -2.326223      3.000233      7.780390
  C      -2.043227      4.133764      6.789184
  N      -3.098358      4.126913      5.793008
  H      -0.899479     -0.742984      5.600100
  H      -2.562618     -0.962267      6.164228
  H      -0.666494      1.397673      6.666886
  H      -1.382911      0.309019      7.896627
  H      -1.989016      5.094815      7.334203
  H      -1.062896      3.976483      6.311066
  H      -3.193171      3.278599      8.396604
  H      -1.483134      2.790414      8.460695
  H      -6.030763      1.222198      7.409954
  H      -5.254284      2.806087      7.584777
  H      -3.918406      0.070187      7.275133
  H      -3.829570      1.125112      8.713208
  C      -1.664560      0.090487      3.406977
  C      -2.128111     -1.289312      2.902095
  C      -3.541810     -1.289179      2.395262
  N      -3.817808     -0.405630      1.428543
  C      -5.048201     -0.453974      0.863225
  N      -6.036353     -1.281814      1.148956
  C      -5.807106     -2.151199      2.180983
  C      -6.847704     -3.019206      2.587051
  C      -6.660400     -3.881284      3.651648
  C      -5.428517     -3.909706      4.341486
  C      -4.388942     -3.084125      3.955402
  C      -4.547612     -2.187097      2.867587
  C      -4.220851      4.992312      6.064801
  C      -4.284301      6.259433      5.156934
  C      -4.694357      5.939308      3.756350
  N      -5.994307      5.680211      3.572596
  C      -6.402033      5.388695      2.315376
  N      -5.671550      5.334161      1.214616
  C      -4.332596      5.576934      1.375447
  C      -3.476738      5.496536      0.250848
  C      -2.116585      5.701014      0.394274
  C      -1.564224      5.993619      1.660372
  C      -2.377084      6.088020      2.774023
  C      -3.775472      5.884176      2.661835
  C      -6.332307      1.964424      4.958503
  C      -6.542720      0.724016      4.051726
  C      -7.457192      1.029958      2.906979
  N      -7.018080      1.977255      2.077271
  C      -7.791657      2.301278      1.012136
  N      -8.952674      1.771331      0.678029
  C      -9.434958      0.804603      1.517531
  C     -10.675648      0.191403      1.217807
  C     -11.189032     -0.781412      2.051682
  C     -10.487013     -1.176913      3.213933
  C      -9.273019     -0.600092      3.527507
  C      -8.716763      0.398634      2.688869
  H      -1.863336      0.819592      2.611522
  H      -0.563950      0.062839      3.543209
  H      -1.977900     -2.047663      3.679896
  H      -1.476451     -1.566284      2.055615
  H      -5.235167      0.283404      0.076058
  H      -7.793165     -2.970954      2.045631
  H      -7.469170     -4.544096      3.964642
  H      -5.296167     -4.591518      5.183224
  H      -3.444502     -3.118472      4.498587
  H      -5.173957      4.455244      5.923041
  H      -4.196806      5.346061      7.112562
  H      -5.055031      6.919687      5.582429
  H      -3.321642      6.783525      5.200005
  H      -7.470928      5.178059      2.204703
  H      -3.923642      5.260327     -0.716007
  H      -1.461347      5.630813     -0.475756
  H      -0.487286      6.134030      1.761126
  H      -1.939236      6.288723      3.751207
  H      -7.168915      2.035193      5.675743
  H      -6.399605      2.863067      4.322585
  H      -5.556013      0.468142      3.638078
  H      -6.872336     -0.138885      4.642339
  H      -7.391893      3.089505      0.365430
  H     -11.200862      0.514074      0.317830
  H     -12.145209     -1.251586      1.815015
  H     -10.908004     -1.946936      3.862463
  H      -8.734688     -0.920561      4.419398
  N      -4.017098      2.507278      2.765727
  H      -3.755583      1.670839      2.216397
  H      -3.591595      3.301797      2.278117
  H      -5.040567      2.585227      2.620931
  N      -1.447813      2.933377      4.109080
  N      -0.482652      3.289563      3.630211
92
Coordinates from ORCA-job orca E -6196.619913275790
  N      -2.332024      0.496182      4.633396
  Mo     -3.242669      2.282481      4.875236
  N      -5.056496      1.925155      5.653031
  C      -5.146236      1.811143      7.102311
  C      -3.895283      1.115475      7.611140
  N      -2.689008      1.764315      7.016934
  C      -1.557607      0.811024      6.925466
  C      -1.836297     -0.199343      5.817195
  C      -2.325830      3.001134      7.780219
  C      -2.043271      4.134636      6.788828
  N      -3.098515      4.127297      5.792745
  H      -0.897905     -0.741471      5.600010
  H      -2.560638     -0.962092      6.164812
  H      -0.665697      1.398883      6.666756
  H      -1.381659      0.310259      7.896756
  H      -1.989361      5.095737      7.333794
  H      -1.062903      3.977668      6.310712
  H      -3.192797      3.279316      8.396499
  H      -1.482577      2.791689      8.460434
  H      -6.029926      1.222076      7.410349
  H      -5.253922      2.806141      7.585553
  H      -3.917260      0.070634      7.275166
  H      -3.828588      1.125398      8.713385
  C      -1.665086      0.090284      3.406902
  C      -2.129633     -1.289556      2.903028
  C      -3.543310     -1.289077      2.396090
  N      -3.819214     -0.404953      1.429766
  C      -5.049427     -0.453232      0.864129
  N      -6.037473     -1.281534      1.149009
  C      -5.808275     -2.151738      2.180367
  C      -6.848574     -3.020629      2.585174
  C      -6.661255     -3.883691      3.648954
  C      -5.429673     -3.912120      4.339282
  C      -4.390301     -3.085619      3.954446
  C      -4.548972     -2.187664      2.867383
  C      -4.221077      4.992623      6.064477
  C      -4.284117      6.259925      5.156827
  C      -4.694202      5.940035      3.756171
  N      -5.994223      5.681415      3.572285
  C      -6.401918      5.389877      2.315069
  N      -5.671344      5.334995      1.214363
  C      -4.332330      5.577291      1.375302
  C      -3.476330      5.496418      0.250815
  C      -2.116122      5.700273      0.394438
  C      -1.563774      5.992724      1.660568
  C      -2.376717      6.087623      2.774115
  C      -3.775198      5.884392      2.661747
  C      -6.332163      1.965135      4.959330
  C      -6.543313      0.724747      4.052789
  C      -7.457590      1.030678      2.907801
  N      -7.018720      1.978318      2.078376
  C      -7.791914      2.301550      1.012718
  N      -8.952211      1.770506      0.677804
  C      -9.434440      0.803736      1.517277
  C     -10.674624      0.189694      1.217089
  C     -11.187986     -0.783016      2.051133
  C     -10.486408     -1.177726      3.213877
  C      -9.272845     -0.600231      3.527811
  C      -8.716671      0.398560      2.689148
  H      -1.863725      0.819363      2.611432
  H      -0.564437      0.061950      3.542754
  H      -1.979924     -2.047254      3.681567
  H      -1.478176     -1.567837      2.056799
  H      -5.236498      0.284676      0.077475
  H      -7.793794     -2.972112      2.043307
  H      -7.469782     -4.547284      3.960949
  H      -5.297393     -4.594665      5.180451
  H      -3.446126     -3.120080      4.498105
  H      -5.174096      4.455518      5.922392
  H      -4.197273      5.346120      7.112339
  H      -5.054593      6.920550      5.582223
  H      -3.321228      6.783605      5.199990
  H      -7.470835      5.179298      2.204369
  H      -3.923170      5.260372     -0.716115
  H      -1.460795      5.629621     -0.475492
  H      -0.486770      6.132632      1.761441
  H      -1.938927      6.288246      3.751352
  H      -7.168381      2.036482      5.676957
  H      -6.399279      2.863649      4.323176
  H      -5.556701      0.468529      3.639125
  H      -6.873395     -0.137962      4.643374
  H      -7.392301      3.089956      0.366118
  H     -11.199503      0.511704      0.316669
  H     -12.143882     -1.253643      1.814203
  H     -10.907293     -1.947780      3.862453
  H      -8.734751     -0.920216      4.420018
  N      -4.017257      2.508012      2.766239
  H      -3.756995      1.671184      2.216869
  H      -3.591343      3.302010      2.278181
  H      -5.040745      2.586883      2.622195
  N      -1.447312      2.933556      4.109333
  N      -0.481618      3.290085      3.631763
