98
Coordinates from ORCA-job orca E -6652.128328084459
  N      -2.407235      3.252236      5.889948
  Mo     -2.668902      1.418142      5.083082
  N      -3.173405      0.380114      6.685714
  C      -2.203678      0.069266      7.718746
  C      -1.207800      1.209383      7.898610
  N      -0.575864      1.580259      6.630962
  C      -0.103499      2.959137      6.639984
  C      -1.081936      3.809732      5.794561
  C       0.433527      0.630776      6.170825
  C       0.111598      0.365895      4.686990
  N      -1.290406      0.059210      4.667310
  H      -0.752128      3.789390      4.750520
  H      -1.044772      4.849726      6.135980
  H       0.895539      3.034935      6.208737
  H      -0.066114      3.348390      7.661829
  H       0.730635     -0.442413      4.282772
  H       0.305535      1.278952      4.107584
  H       0.338900     -0.309299      6.718853
  H       1.449428      1.013329      6.300299
  H      -2.691412     -0.105257      8.686227
  H      -1.678245     -0.862664      7.447490
  H      -1.768118      2.074647      8.262491
  H      -0.451552      0.931760      8.645317
  C      -3.304953      4.084298      6.648592
  C      -3.634949      5.439212      5.956933
  O      -4.789723      5.334207      5.124228
  C      -4.629962      5.179204      3.791816
  O      -3.544908      5.275441      3.231829
  C      -5.914825      4.919573      3.121740
  N      -6.746118      4.077165      3.739609
  C      -7.913478      3.859977      3.144330
  N      -8.360992      4.387261      2.037108
  C      -7.548486      5.265163      1.396037
  C      -7.992780      5.878189      0.213774
  C      -7.177156      6.767094     -0.439666
  C      -5.903615      7.069489      0.060764
  C      -5.444340      6.484750      1.214371
  C      -6.252990      5.568061      1.906666
  C      -1.613876     -1.326708      4.483880
  C      -1.982344     -1.608896      2.999854
  O      -2.344185     -0.409134      2.323098
  C      -3.367406      0.331533      2.853293
  O      -4.034545     -0.124666      3.816356
  C      -3.894557      1.297755      1.878319
  N      -5.168922      1.645341      2.101815
  C      -5.731815      2.522968      1.280895
  N      -5.182125      3.111950      0.259285
  C      -3.896412      2.778620     -0.019276
  C      -3.280093      3.396343     -1.121685
  C      -1.993305      3.071886     -1.461250
  C      -1.288406      2.122403     -0.712447
  C      -1.864738      1.509120      0.371903
  C      -3.184372      1.816991      0.759142
  C      -4.350632     -0.436160      6.837303
  C      -5.341897      0.064006      7.908976
  O      -5.828421      1.370047      7.624747
  C      -6.794506      1.491464      6.695105
  O      -7.208005      0.546123      6.031285
  C      -7.309861      2.865281      6.654123
  N      -6.467516      3.797966      7.097715
  C      -6.927713      5.044366      7.146095
  N      -8.110004      5.471964      6.802379
  C      -8.996043      4.549524      6.360035
  C     -10.293673      4.958907      6.005077
  C     -11.216894      4.030002      5.599554
  C     -10.880140      2.670563      5.536436
  C      -9.618057      2.242575      5.865689
  C      -8.643497      3.170177      6.275391
  H      -2.864634      4.336156      7.626867
  H      -4.255548      3.570868      6.815626
  H      -2.800399      5.788813      5.339194
  H      -3.887667      6.194706      6.702575
  H      -8.562346      3.144863      3.636378
  H      -8.977015      5.628943     -0.148397
  H      -7.515724      7.241806     -1.347072
  H      -5.277017      7.770966     -0.467450
  H      -4.458779      6.706999      1.595215
  H      -2.480195     -1.577825      5.106879
  H      -0.774241     -1.976288      4.758780
  H      -2.809157     -2.324784      2.937922
  H      -1.126683     -1.976213      2.430646
  H      -6.758220      2.750527      1.492200
  H      -3.858395      4.115602     -1.679158
  H      -1.521473      3.542704     -2.309329
  H      -0.277058      1.871054     -0.990986
  H      -1.303252      0.777943      0.927582
  H      -4.891599     -0.465076      5.887238
  H      -4.084642     -1.467208      7.120839
  H      -6.184622     -0.633695      7.955925
  H      -4.872409      0.159278      8.889167
  H      -6.235085      5.785323      7.524262
  H     -10.530233      6.008349      6.075364
  H     -12.215015      4.340228      5.333581
  H     -11.622603      1.952216      5.225753
  H      -9.355350      1.197008      5.809384
  N      -2.466932      2.263566      3.138509
  H      -3.084815      2.969454      2.723035
  H      -1.735094      2.034682      2.456819
98
Coordinates from ORCA-job orca E -6652.165776843581
  N      -2.400276      3.257045      5.979398
  Mo     -2.628305      1.436809      5.151087
  N      -3.148121      0.362699      6.726345
  C      -2.180278      0.044616      7.765996
  C      -1.200037      1.194452      7.977520
  N      -0.554775      1.597512      6.719609
  C      -0.098729      2.986127      6.752239
  C      -1.078444      3.832882      5.905180
  C       0.469659      0.666548      6.252197
  C       0.164379      0.426746      4.760131
  N      -1.235509      0.101652      4.721736
  H      -0.734717      3.828786      4.861553
  H      -1.060669      4.871654      6.258010
  H       0.906072      3.079590      6.331949
  H      -0.075808      3.361391      7.782126
  H       0.796092     -0.368690      4.345351
  H       0.355161      1.353868      4.199000
  H       0.380597     -0.286154      6.783850
  H       1.481609      1.059222      6.398757
  H      -2.677137     -0.153773      8.726484
  H      -1.640069     -0.878459      7.484041
  H      -1.774381      2.048724      8.350811
  H      -0.446783      0.913105      8.729195
  C      -3.334480      4.060199      6.735928
  C      -3.669343      5.419457      6.057655
  O      -4.803565      5.329798      5.186222
  C      -4.595650      5.202032      3.857178
  O      -3.492711      5.290074      3.333285
  C      -5.865697      4.965409      3.130392
  N      -6.722926      4.125073      3.711427
  C      -7.879607      3.910476      3.070854
  N      -8.284759      4.449634      1.944135
  C      -7.438573      5.326622      1.338924
  C      -7.835217      5.943103      0.135854
  C      -6.988788      6.827266     -0.490016
  C      -5.728041      7.125420      0.059579
  C      -5.313654      6.542584      1.234257
  C      -6.155167      5.624239      1.901754
  C      -1.548698     -1.288697      4.513034
  C      -1.914358     -1.579203      3.029191
  O      -2.302106     -0.396813      2.326870
  C      -3.329646      0.333546      2.850670
  O      -3.966695     -0.098594      3.846652
  C      -3.919507      1.234352      1.814647
  N      -5.199366      1.505006      2.093194
  C      -5.879696      2.306749      1.269768
  N      -5.433925      2.891366      0.189760
  C      -4.142712      2.631271     -0.153841
  C      -3.647787      3.250227     -1.319473
  C      -2.363644      3.004207     -1.740577
  C      -1.540330      2.132025     -1.008640
  C      -1.995839      1.520852      0.139781
  C      -3.309713      1.750834      0.614336
  C      -4.332569     -0.463206      6.832437
  C      -5.349290     -0.000568      7.895729
  O      -5.839294      1.318936      7.649761
  C      -6.783485      1.475626      6.697887
  O      -7.169669      0.562215      5.980432
  C      -7.306708      2.861089      6.693239
  N      -6.489967      3.780445      7.205070
  C      -6.956070      5.033760      7.282035
  N      -8.131969      5.472353      6.903351
  C      -8.992950      4.556797      6.389103
  C     -10.280313      4.973707      5.990073
  C     -11.180517      4.053964      5.506905
  C     -10.830658      2.693932      5.406437
  C      -9.578846      2.257910      5.776578
  C      -8.626733      3.177076      6.268244
  H      -2.919606      4.304137      7.729985
  H      -4.280631      3.524636      6.876935
  H      -2.820278      5.789140      5.469993
  H      -3.951513      6.158289      6.813918
  H      -8.553230      3.193961      3.541844
  H      -8.810930      5.696937     -0.265601
  H      -7.292128      7.303508     -1.415530
  H      -5.075911      7.826369     -0.449109
  H      -4.338346      6.769343      1.646650
  H      -2.413858     -1.555138      5.131479
  H      -0.699939     -1.929367      4.788336
  H      -2.731048     -2.309749      2.979043
  H      -1.052969     -1.940526      2.460921
  H      -6.914710      2.473518      1.541110
  H      -4.321379      3.910375     -1.857505
  H      -1.984145      3.476567     -2.639627
  H      -0.529666      1.939915     -1.350921
  H      -1.339969      0.851775      0.679036
  H      -4.852793     -0.466662      5.869204
  H      -4.068782     -1.503366      7.091225
  H      -6.189005     -0.706797      7.899096
  H      -4.902266      0.063322      8.891871
  H      -6.275548      5.765209      7.715548
  H     -10.528038      6.023893      6.088867
  H     -12.172507      4.371501      5.206200
  H     -11.557078      1.981202      5.032718
  H      -9.306790      1.212797      5.690596
  N      -2.365579      2.350308      3.274567
  H      -2.965326      3.071829      2.877801
  H      -1.613668      2.152172      2.612106
98
Coordinates from ORCA-job orca E -6652.183267090726
  N      -2.322031      3.255525      5.983010
  Mo     -2.561615      1.454344      5.157573
  N      -3.141126      0.382664      6.721114
  C      -2.178254      0.039578      7.765598
  C      -1.176453      1.166185      7.988814
  N      -0.507648      1.566589      6.734237
  C      -0.031957      2.957170      6.769149
  C      -0.993137      3.818471      5.912467
  C       0.500685      0.617996      6.257824
  C       0.201714      0.406043      4.758244
  N      -1.203914      0.099791      4.707885
  H      -0.643748      3.810703      4.865891
  H      -0.968443      4.860353      6.264174
  H       0.980690      3.034098      6.356397
  H      -0.009080      3.327809      7.803750
  H       0.820605     -0.396795      4.332213
  H       0.416143      1.339465      4.212093
  H       0.391868     -0.341518      6.779651
  H       1.520780      0.992623      6.415400
  H      -2.686211     -0.152144      8.724851
  H      -1.657553     -0.898440      7.484551
  H      -1.733537      2.035003      8.361220
  H      -0.432275      0.868359      8.747348
  C      -3.284643      4.038528      6.737218
  C      -3.650623      5.388782      6.075488
  O      -4.791555      5.283088      5.201615
  C      -4.596427      5.165798      3.871574
  O      -3.506758      5.235498      3.320616
  C      -5.895347      4.943487      3.162337
  N      -6.748979      4.119156      3.762846
  C      -7.930165      3.902921      3.139089
  N      -8.351182      4.443643      2.010173
  C      -7.496648      5.303207      1.386465
  C      -7.902501      5.911271      0.175598
  C      -7.050372      6.774857     -0.476993
  C      -5.771424      7.064125      0.054177
  C      -5.347314      6.493350      1.235475
  C      -6.195779      5.592488      1.929403
  C      -1.555784     -1.284957      4.480392
  C      -1.933706     -1.563109      2.997038
  O      -2.311230     -0.377418      2.276243
  C      -3.314650      0.370128      2.801125
  O      -3.926717     -0.012592      3.832897
  C      -3.903255      1.280975      1.752634
  N      -5.164427      1.592715      2.041034
  C      -5.830050      2.416619      1.205144
  N      -5.361967      2.988380      0.115147
  C      -4.075411      2.677769     -0.223463
  C      -3.541645      3.279220     -1.388549
  C      -2.259399      2.982905     -1.798463
  C      -1.472752      2.076991     -1.053869
  C      -1.963547      1.485609      0.094547
  C      -3.275777      1.768430      0.551816
  C      -4.357939     -0.415342      6.816383
  C      -5.362769      0.048474      7.887127
  O      -5.860483      1.379943      7.673550
  C      -6.835164      1.521511      6.744847
  O      -7.230908      0.603419      6.045374
  C      -7.381957      2.916432      6.730428
  N      -6.573441      3.862858      7.196329
  C      -7.051532      5.125313      7.233266
  N      -8.245545      5.538255      6.856064
  C      -9.100172      4.584852      6.389223
  C     -10.401898      4.969961      5.987076
  C     -11.295455      4.019336      5.542336
  C     -10.924815      2.655518      5.482701
  C      -9.660222      2.247952      5.855298
  C      -8.713912      3.201087      6.311217
  H      -2.880667      4.277756      7.740215
  H      -4.222186      3.480103      6.872468
  H      -2.806794      5.789585      5.498408
  H      -3.957818      6.108308      6.846171
  H      -8.606620      3.198125      3.634442
  H      -8.892451      5.671327     -0.211594
  H      -7.361601      7.243867     -1.411188
  H      -5.113410      7.752804     -0.476760
  H      -4.359047      6.718928      1.631335
  H      -2.422769     -1.540612      5.101031
  H      -0.716750     -1.944442      4.751441
  H      -2.763672     -2.282122      2.956820
  H      -1.079790     -1.944952      2.426353
  H      -6.865245      2.633028      1.487067
  H      -4.185923      3.970665     -1.933393
  H      -1.850426      3.443009     -2.698639
  H      -0.460544      1.844495     -1.386704
  H      -1.335768      0.790303      0.648393
  H      -4.876918     -0.406213      5.851661
  H      -4.111180     -1.464435      7.067012
  H      -6.208571     -0.654632      7.889611
  H      -4.904580      0.091230      8.882958
  H      -6.361552      5.883771      7.620678
  H     -10.665326      6.025593      6.051350
  H     -12.300089      4.315309      5.238162
  H     -11.648165      1.916755      5.136344
  H      -9.373369      1.200261      5.798325
  N      -2.230906      2.376677      3.317776
  H      -2.797859      3.128759      2.925772
  H      -1.478601      2.159454      2.664462
98
Coordinates from ORCA-job orca E -6652.193385407195
  N      -2.347484      3.237742      5.984092
  Mo     -2.525592      1.442716      5.174195
  N      -3.127867      0.362625      6.731780
  C      -2.161418      0.031778      7.780844
  C      -1.182431      1.174379      8.010146
  N      -0.505927      1.592280      6.760499
  C      -0.064798      3.000195      6.794443
  C      -1.035607      3.836146      5.922981
  C       0.523122      0.663920      6.282455
  C       0.244261      0.459109      4.776574
  N      -1.152725      0.118497      4.712698
  H      -0.677596      3.832545      4.878248
  H      -1.045701      4.882398      6.267811
  H       0.952283      3.095724      6.393606
  H      -0.059632      3.368627      7.830847
  H       0.882128     -0.328609      4.347422
  H       0.447156      1.401637      4.240726
  H       0.429287     -0.300970      6.798981
  H       1.534380      1.060010      6.452977
  H      -2.672144     -0.166556      8.738749
  H      -1.627462     -0.901794      7.505695
  H      -1.754347      2.036905      8.376516
  H      -0.437536      0.893328      8.775724
  C      -3.362958      3.972682      6.721951
  C      -3.762486      5.309675      6.068226
  O      -4.886816      5.187342      5.166078
  C      -4.662970      5.092292      3.842545
  O      -3.566611      5.147669      3.306730
  C      -5.965413      4.928871      3.100095
  N      -6.854002      4.122075      3.664523
  C      -8.032533      3.949813      3.009048
  N      -8.413823      4.530023      1.883102
  C      -7.514340      5.371172      1.296542
  C      -7.870977      6.009755      0.083081
  C      -6.973847      6.849059     -0.540888
  C      -5.695311      7.085999      0.023574
  C      -5.318900      6.488286      1.208673
  C      -6.215743      5.608349      1.872182
  C      -1.488850     -1.272914      4.478305
  C      -1.866683     -1.562572      2.998407
  O      -2.279186     -0.392003      2.254853
  C      -3.285502      0.340194      2.772232
  O      -3.856469     -0.010464      3.836696
  C      -3.921472      1.231867      1.727478
  N      -5.178330      1.507358      2.040514
  C      -5.886132      2.302364      1.201966
  N      -5.448745      2.879337      0.098186
  C      -4.156618      2.601987     -0.251426
  C      -3.647103      3.212748     -1.424664
  C      -2.359573      2.948612     -1.843213
  C      -1.540118      2.066425     -1.098717
  C      -2.004568      1.468800      0.058151
  C      -3.321420      1.721455      0.520448
  C      -4.347468     -0.438499      6.813072
  C      -5.345433     -0.007531      7.895798
  O      -5.844582      1.337928      7.742798
  C      -6.808173      1.519507      6.808282
  O      -7.178224      0.651307      6.038964
  C      -7.357888      2.922647      6.861201
  N      -6.576105      3.833414      7.422654
  C      -7.053484      5.099289      7.504759
  N      -8.226510      5.540018      7.088054
  C      -9.053177      4.614581      6.520499
  C     -10.328747      5.030362      6.062884
  C     -11.195116      4.113641      5.505565
  C     -10.822020      2.752193      5.383947
  C      -9.582865      2.315284      5.808280
  C      -8.664959      3.235131      6.383434
  H      -2.988689      4.215556      7.736571
  H      -4.278892      3.372832      6.839461
  H      -2.918242      5.750428      5.520487
  H      -4.112613      6.004439      6.843750
  H      -8.741189      3.258999      3.480872
  H      -8.860973      5.808480     -0.330115
  H      -7.246901      7.339522     -1.478005
  H      -5.000507      7.757830     -0.485223
  H      -4.331444      6.677575      1.627786
  H      -2.345985     -1.545966      5.105031
  H      -0.635834     -1.916506      4.748759
  H      -2.680720     -2.300667      2.968426
  H      -1.007073     -1.933383      2.428062
  H      -6.924647      2.494004      1.499831
  H      -4.314993      3.886699     -1.966175
  H      -1.969350      3.416064     -2.749915
  H      -0.523033      1.859492     -1.439154
  H      -1.354244      0.794789      0.613854
  H      -4.860846     -0.413142      5.845347
  H      -4.099053     -1.493433      7.041699
  H      -6.190570     -0.711966      7.877108
  H      -4.885280     -0.001718      8.892853
  H      -6.381787      5.830428      7.969572
  H     -10.593730      6.083536      6.173989
  H     -12.179500      4.434467      5.157316
  H     -11.524145      2.039421      4.946069
  H      -9.294466      1.271185      5.701344
  N      -2.173450      2.365511      3.353121
  H      -2.737346      3.123821      2.963693
  H      -1.415943      2.151547      2.704105
98
Coordinates from ORCA-job orca E -6652.200582338060
  N      -2.271709      3.244217      6.000018
  Mo     -2.462411      1.465747      5.195338
  N      -3.117156      0.395000      6.746392
  C      -2.154491      0.045149      7.793929
  C      -1.154599      1.166109      8.021802
  N      -0.465722      1.574421      6.773064
  C      -0.004420      2.979262      6.807678
  C      -0.958340      3.831686      5.937473
  C       0.545380      0.629538      6.284737
  C       0.270777      0.443163      4.775406
  N      -1.129196      0.122002      4.705053
  H      -0.604673      3.826920      4.892373
  H      -0.959839      4.877975      6.284267
  H       1.016578      3.054861      6.412619
  H       0.005039      3.339077      7.846541
  H       0.896235     -0.351430      4.339918
  H       0.492891      1.386618      4.249663
  H       0.433061     -0.336260      6.794789
  H       1.562191      1.008400      6.463469
  H      -2.667036     -0.142518      8.753318
  H      -1.641548     -0.900837      7.521633
  H      -1.704791      2.043271      8.386004
  H      -0.414807      0.873899      8.787996
  C      -3.289136      3.964503      6.750089
  C      -3.696068      5.305637      6.125904
  O      -4.832701      5.194660      5.236166
  C      -4.618140      5.115364      3.915850
  O      -3.527938      5.140223      3.367945
  C      -5.936753      4.974902      3.186894
  N      -6.831351      4.190589      3.766289
  C      -8.015416      4.025502      3.116708
  N      -8.391216      4.596312      1.985442
  C      -7.479231      5.414260      1.384770
  C      -7.826789      6.037252      0.160281
  C      -6.917168      6.848737     -0.480870
  C      -5.634184      7.074801      0.078098
  C      -5.267525      6.493666      1.273507
  C      -6.178093      5.641449      1.952083
  C      -1.502285     -1.260221      4.463114
  C      -1.905746     -1.545872      2.991642
  O      -2.319678     -0.377172      2.232510
  C      -3.295219      0.380401      2.750086
  O      -3.822985      0.087663      3.853190
  C      -3.954718      1.271649      1.716043
  N      -5.195363      1.568175      2.062456
  C      -5.915459      2.353736      1.222458
  N      -5.496946      2.903856      0.098668
  C      -4.217263      2.606417     -0.275064
  C      -3.724484      3.193693     -1.467400
  C      -2.450640      2.907532     -1.907759
  C      -1.625538      2.026285     -1.168022
  C      -2.070696      1.452001      0.006726
  C      -3.374638      1.729523      0.490871
  C      -4.354147     -0.379066      6.827040
  C      -5.345357      0.065166      7.902789
  O      -5.853237      1.409429      7.730593
  C      -6.834582      1.533927      6.804781
  O      -7.212672      0.625626      6.089674
  C      -7.411220      2.933450      6.798480
  N      -6.636540      3.890146      7.282556
  C      -7.135638      5.152105      7.281261
  N      -8.321269      5.543567      6.855623
  C      -9.139743      4.566418      6.368844
  C     -10.427768      4.931581      5.903462
  C     -11.287032      3.968097      5.421983
  C     -10.893414      2.607829      5.386849
  C      -9.642111      2.219171      5.820315
  C      -8.731151      3.189128      6.319830
  H      -2.908349      4.190278      7.766078
  H      -4.196248      3.354994      6.874307
  H      -2.858864      5.762550      5.580919
  H      -4.043471      5.982770      6.916345
  H      -8.729999      3.354409      3.602821
  H      -8.819972      5.844362     -0.247442
  H      -7.182715      7.325354     -1.426324
  H      -4.929863      7.725518     -0.443399
  H      -4.278210      6.676774      1.688815
  H      -2.352077     -1.520093      5.105199
  H      -0.657574     -1.920022      4.721717
  H      -2.729973     -2.272335      2.977387
  H      -1.061791     -1.934144      2.410775
  H      -6.942650      2.564867      1.539007
  H      -4.393698      3.868794     -2.004097
  H      -2.073928      3.356749     -2.828303
  H      -0.619458      1.802480     -1.527519
  H      -1.418290      0.780430      0.558779
  H      -4.859615     -0.356295      5.855206
  H      -4.118958     -1.436342      7.061893
  H      -6.191160     -0.638125      7.896176
  H      -4.885335      0.081280      8.899577
  H      -6.469599      5.923911      7.678570
  H     -10.706857      5.985339      5.946929
  H     -12.279993      4.250376      5.067296
  H     -11.589518      1.857533      5.007669
  H      -9.339665      1.175487      5.778007
  N      -2.069235      2.380746      3.386978
  H      -2.602368      3.168611      3.009976
  H      -1.322073      2.143380      2.733823
98
Coordinates from ORCA-job orca E -6652.205650638798
  N      -2.287360      3.243027      5.985820
  Mo     -2.429201      1.470823      5.180156
  N      -3.140329      0.393939      6.707846
  C      -2.194237      0.035657      7.766655
  C      -1.205265      1.158882      8.020458
  N      -0.493630      1.581815      6.788687
  C      -0.045509      2.993489      6.841112
  C      -0.981546      3.848377      5.956701
  C       0.534820      0.647205      6.312990
  C       0.303980      0.472050      4.797161
  N      -1.089978      0.139799      4.686046
  H      -0.607424      3.854792      4.919813
  H      -1.002353      4.891514      6.311593
  H       0.986041      3.074003      6.475921
  H      -0.063212      3.340488      7.883882
  H       0.947873     -0.313660      4.372303
  H       0.533154      1.421478      4.285785
  H       0.414745     -0.322711      6.812560
  H       1.543015      1.032048      6.525419
  H      -2.720339     -0.160198      8.717278
  H      -1.675084     -0.908042      7.498723
  H      -1.763416      2.032804      8.379388
  H      -0.477603      0.868615      8.798795
  C      -3.335210      3.930534      6.724952
  C      -3.767478      5.266082      6.112347
  O      -4.890264      5.126310      5.209492
  C      -4.660764      5.056389      3.893351
  O      -3.565917      5.091196      3.354858
  C      -5.974822      4.911913      3.154649
  N      -6.870791      4.126456      3.730030
  C      -8.046146      3.951276      3.069097
  N      -8.409983      4.510976      1.930443
  C      -7.495149      5.329133      1.333312
  C      -7.829707      5.939960      0.099694
  C      -6.915780      6.749891     -0.536878
  C      -5.642307      6.988221      0.037008
  C      -5.289515      6.419252      1.241764
  C      -6.204227      5.568776      1.913483
  C      -1.458187     -1.240042      4.426037
  C      -1.848353     -1.524082      2.952784
  O      -2.276022     -0.364301      2.180399
  C      -3.251387      0.394650      2.682395
  O      -3.754303      0.141946      3.808140
  C      -3.920439      1.280313      1.651553
  N      -5.166230      1.574294      1.989629
  C      -5.883121      2.340002      1.128673
  N      -5.456668      2.877153      0.002749
  C      -4.170878      2.592280     -0.355049
  C      -3.668450      3.173748     -1.546431
  C      -2.386605      2.898174     -1.965449
  C      -1.561569      2.034876     -1.206711
  C      -2.014660      1.466401     -0.033469
  C      -3.328792      1.732709      0.429770
  C      -4.381790     -0.370822      6.765983
  C      -5.361753      0.039084      7.863257
  O      -5.865739      1.394463      7.753706
  C      -6.862279      1.563840      6.851233
  O      -7.252866      0.694480      6.095126
  C      -7.433478      2.965087      6.924307
  N      -6.654230      3.887504      7.464564
  C      -7.141120      5.152740      7.520080
  N      -8.317284      5.575570      7.105006
  C      -9.141687      4.632976      6.562708
  C     -10.418898      5.038486      6.102488
  C     -11.282311      4.113861      5.558294
  C     -10.902207      2.754396      5.453688
  C      -9.661351      2.328238      5.880770
  C      -8.747010      3.257190      6.445292
  H      -2.976321      4.150472      7.750674
  H      -4.223915      3.293137      6.834103
  H      -2.938363      5.757173      5.585916
  H      -4.147880      5.922369      6.904942
  H      -8.760364      3.277815      3.551873
  H      -8.816267      5.738525     -0.318603
  H      -7.170774      7.216339     -1.489682
  H      -4.935444      7.638683     -0.480288
  H      -4.308655      6.613007      1.671779
  H      -2.307486     -1.510713      5.064806
  H      -0.611600     -1.897507      4.685581
  H      -2.663877     -2.259733      2.929305
  H      -0.998121     -1.902376      2.375275
  H      -6.915521      2.544698      1.425896
  H      -4.335260      3.836188     -2.099668
  H      -2.002052      3.342867     -2.884373
  H      -0.548824      1.820495     -1.551349
  H      -1.361852      0.809194      0.534218
  H      -4.884876     -0.321269      5.793814
  H      -4.150560     -1.436236      6.968741
  H      -6.212475     -0.657416      7.842518
  H      -4.893018      0.012133      8.855483
  H      -6.470618      5.897895      7.958896
  H     -10.685445      6.091432      6.199049
  H     -12.266435      4.426659      5.206288
  H     -11.600382      2.034546      5.024081
  H      -9.370410      1.285562      5.783115
  N      -1.986669      2.391584      3.384358
  H      -2.496605      3.198727      3.016271
  H      -1.238686      2.145983      2.736165
98
Coordinates from ORCA-job orca E -6652.209469679765
  N      -2.269596      3.239350      5.979533
  Mo     -2.385117      1.455722      5.203885
  N      -3.112977      0.395789      6.737756
  C      -2.162692      0.048838      7.796027
  C      -1.177153      1.177789      8.033333
  N      -0.473172      1.591024      6.792702
  C      -0.030072      3.008131      6.831787
  C      -0.967302      3.856378      5.944483
  C       0.561395      0.655440      6.324933
  C       0.340315      0.464205      4.812096
  N      -1.051899      0.125025      4.694585
  H      -0.596384      3.857101      4.906979
  H      -0.994155      4.901010      6.293842
  H       1.003254      3.084686      6.470427
  H      -0.048468      3.359010      7.873350
  H       0.991974     -0.321861      4.399580
  H       0.567139      1.409681      4.292033
  H       0.441432     -0.309474      6.834403
  H       1.566252      1.046451      6.543048
  H      -2.680912     -0.139673      8.752575
  H      -1.641253     -0.896173      7.537102
  H      -1.734800      2.054620      8.385649
  H      -0.443650      0.901473      8.811380
  C      -3.319397      3.912918      6.727317
  C      -3.765148      5.246873      6.119763
  O      -4.893042      5.099287      5.223259
  C      -4.671002      5.026245      3.903901
  O      -3.575630      5.038443      3.364174
  C      -5.990749      4.959555      3.164064
  N      -6.925944      4.211976      3.730986
  C      -8.108917      4.107076      3.071159
  N      -8.446798      4.702290      1.943943
  C      -7.493902      5.480874      1.353104
  C      -7.801177      6.124098      0.129543
  C      -6.848377      6.892236     -0.501493
  C      -5.562203      7.055958      0.068266
  C      -5.234405      6.453770      1.264090
  C      -6.189760      5.644550      1.930471
  C      -1.424446     -1.254865      4.445184
  C      -1.838895     -1.552003      2.981643
  O      -2.296552     -0.407910      2.198087
  C      -3.256505      0.361214      2.704949
  O      -3.709528      0.159207      3.862272
  C      -3.957523      1.240590      1.698540
  N      -5.194558      1.527637      2.079433
  C      -5.945944      2.278749      1.238302
  N      -5.561725      2.811565      0.096325
  C      -4.284944      2.545642     -0.302625
  C      -3.829245      3.132720     -1.509483
  C      -2.555691      2.878419     -1.964594
  C      -1.693058      2.033043     -1.228266
  C      -2.100244      1.458504     -0.041405
  C      -3.405688      1.700678      0.459280
  C      -4.352900     -0.366763      6.801947
  C      -5.334868      0.044814      7.896055
  O      -5.853490      1.393784      7.764902
  C      -6.852740      1.534819      6.860456
  O      -7.229817      0.644990      6.120341
  C      -7.434573      2.931781      6.893311
  N      -6.670803      3.874335      7.424619
  C      -7.164294      5.138226      7.427903
  N      -8.329522      5.542162      6.968710
  C      -9.138115      4.581011      6.434955
  C     -10.402934      4.969382      5.928818
  C     -11.249366      4.026308      5.389421
  C     -10.863401      2.665983      5.337937
  C      -9.634040      2.256515      5.811962
  C      -8.736958      3.203903      6.371717
  H      -2.955321      4.132782      7.751831
  H      -4.197867      3.263166      6.846419
  H      -2.944445      5.749587      5.591118
  H      -4.144785      5.897575      6.916598
  H      -8.856237      3.465584      3.548486
  H      -8.798893      5.980300     -0.286276
  H      -7.082303      7.382950     -1.447552
  H      -4.824580      7.674637     -0.445098
  H      -4.243196      6.589722      1.692004
  H      -2.259101     -1.526407      5.103564
  H      -0.572546     -1.911204      4.691342
  H      -2.647754     -2.295537      2.975596
  H      -0.997359     -1.927205      2.389531
  H      -6.971103      2.474251      1.567051
  H      -4.522432      3.782874     -2.045051
  H      -2.205448      3.327823     -2.895019
  H      -0.686990      1.837484     -1.602616
  H      -1.417970      0.816019      0.508817
  H      -4.853680     -0.326364      5.827722
  H      -4.119975     -1.431692      7.009530
  H      -6.179712     -0.658840      7.886932
  H      -4.867056      0.035195      8.888977
  H      -6.510534      5.900644      7.863583
  H     -10.673283      6.024274      5.986205
  H     -12.224035      4.325166      5.000715
  H     -11.547708      1.930988      4.911484
  H      -9.339232      1.211750      5.753933
  N      -1.940965      2.357321      3.391863
  H      -2.436686      3.177426      3.036316
  H      -1.211491      2.092606      2.730668
98
Coordinates from ORCA-job orca E -6652.212685957560
  N      -2.277809      3.248916      5.969738
  Mo     -2.358895      1.459913      5.197660
  N      -3.123591      0.397259      6.711132
  C      -2.185177      0.042245      7.776552
  C      -1.206029      1.173118      8.028608
  N      -0.495403      1.593667      6.792857
  C      -0.051393      3.013513      6.847428
  C      -0.974563      3.871602      5.957865
  C       0.552970      0.660799      6.340755
  C       0.365650      0.469912      4.826776
  N      -1.024541      0.130913      4.675935
  H      -0.591557      3.881801      4.925308
  H      -1.008109      4.911732      6.319268
  H       0.988806      3.088585      6.505529
  H      -0.083895      3.353226      7.892548
  H       1.029285     -0.314534      4.430311
  H       0.601003      1.415485      4.309957
  H       0.421689     -0.304587      6.847055
  H       1.551319      1.052634      6.586662
  H      -2.708999     -0.154265      8.728584
  H      -1.657892     -0.899604      7.517533
  H      -1.768493      2.046699      8.381467
  H      -0.476566      0.897723      8.810710
  C      -3.330091      3.906022      6.727678
  C      -3.781267      5.243601      6.133429
  O      -4.905980      5.101095      5.234679
  C      -4.678466      5.044711      3.913959
  O      -3.577996      5.045335      3.384175
  C      -5.990412      4.958636      3.168957
  N      -6.928994      4.218275      3.742128
  C      -8.104770      4.096584      3.073446
  N      -8.432703      4.664627      1.929126
  C      -7.478031      5.436134      1.331764
  C      -7.773997      6.053773      0.092709
  C      -6.817015      6.815392     -0.541195
  C      -5.538674      6.997783      0.040249
  C      -5.221573      6.418390      1.250522
  C      -6.181106      5.618015      1.920612
  C      -1.400123     -1.245244      4.415824
  C      -1.818672     -1.535234      2.952798
  O      -2.292265     -0.395307      2.169587
  C      -3.239536      0.382823      2.678055
  O      -3.663457      0.217672      3.853144
  C      -3.945005      1.257237      1.681919
  N      -5.185605      1.536879      2.058898
  C      -5.942124      2.264893      1.203848
  N      -5.562881      2.782362      0.052604
  C      -4.281211      2.532735     -0.338541
  C      -3.828496      3.105859     -1.553069
  C      -2.547342      2.864290     -1.995234
  C      -1.675808      2.045505     -1.239453
  C      -2.082062      1.482391     -0.046899
  C      -3.394021      1.712129      0.441068
  C      -4.365897     -0.359367      6.754087
  C      -5.345966      0.034579      7.856134
  O      -5.860575      1.386252      7.743227
  C      -6.873818      1.544846      6.858085
  O      -7.274033      0.661823      6.120877
  C      -7.452821      2.938741      6.924408
  N      -6.680029      3.869416      7.465796
  C      -7.168608      5.134504      7.495370
  N      -8.335970      5.550996      7.053168
  C      -9.154780      4.603415      6.511249
  C     -10.423168      5.006352      6.026240
  C     -11.279635      4.076070      5.479325
  C     -10.899221      2.715631      5.399517
  C      -9.666134      2.292793      5.852743
  C      -8.759016      3.225688      6.419708
  H      -2.967268      4.115901      7.755080
  H      -4.203204      3.247967      6.842402
  H      -2.962794      5.758040      5.612129
  H      -4.165442      5.883260      6.936950
  H      -8.854000      3.460447      3.555628
  H      -8.766224      5.897678     -0.331978
  H      -7.042315      7.286882     -1.499194
  H      -4.798401      7.610851     -0.476175
  H      -4.236835      6.565064      1.690622
  H      -2.230434     -1.524730      5.077270
  H      -0.548780     -1.906786      4.650894
  H      -2.621171     -2.285916      2.942600
  H      -0.977604     -1.900061      2.353350
  H      -6.973063      2.445732      1.522131
  H      -4.527276      3.734421     -2.106465
  H      -2.197827      3.303444     -2.930935
  H      -0.664242      1.860524     -1.604521
  H      -1.393273      0.858889      0.518427
  H      -4.863375     -0.297459      5.779157
  H      -4.140750     -1.430673      6.938712
  H      -6.192164     -0.667155      7.840533
  H      -4.877036      0.010243      8.848270
  H      -6.509696      5.886946      7.940536
  H     -10.687889      6.061269      6.105940
  H     -12.257190      4.385398      5.106158
  H     -11.590588      1.990583      4.967191
  H      -9.377073      1.247794      5.772861
  N      -1.885472      2.371902      3.387801
  H      -2.359466      3.215041      3.052297
  H      -1.166945      2.096654      2.718775
98
Coordinates from ORCA-job orca E -6652.215341132328
  N      -2.282256      3.263413      5.957324
  Mo     -2.336952      1.460702      5.201134
  N      -3.120188      0.400704      6.703841
  C      -2.187210      0.043588      7.772165
  C      -1.213626      1.178559      8.024751
  N      -0.510511      1.598214      6.782643
  C      -0.059684      3.019633      6.844347
  C      -0.974710      3.884802      5.956200
  C       0.549336      0.663349      6.348517
  C       0.384947      0.462010      4.836745
  N      -1.005105      0.127295      4.662689
  H      -0.587218      3.898540      4.926101
  H      -1.008602      4.921858      6.325249
  H       0.983783      3.089890      6.511575
  H      -0.096112      3.353325      7.891343
  H       1.054844     -0.325954      4.458235
  H       0.628114      1.402428      4.313608
  H       0.408040     -0.298517      6.859087
  H       1.542440      1.056014      6.613633
  H      -2.710428     -0.157611      8.723569
  H      -1.654426     -0.894872      7.512563
  H      -1.779011      2.049705      8.378962
  H      -0.479996      0.908116      8.804223
  C      -3.326663      3.917020      6.728834
  C      -3.782837      5.254404      6.138547
  O      -4.908293      5.107655      5.244550
  C      -4.681733      5.043024      3.922523
  O      -3.580389      5.048914      3.394840
  C      -5.991760      4.972664      3.179606
  N      -6.943630      4.255113      3.760745
  C      -8.121291      4.146769      3.094171
  N      -8.438252      4.702035      1.939950
  C      -7.471300      5.450542      1.334107
  C      -7.755948      6.058422      0.087806
  C      -6.787166      6.801156     -0.551175
  C      -5.508209      6.974276      0.031582
  C      -5.200984      6.402317      1.248026
  C      -6.172484      5.621070      1.924181
  C      -1.388412     -1.245229      4.399644
  C      -1.824359     -1.529099      2.940697
  O      -2.318886     -0.392574      2.162989
  C      -3.244634      0.400305      2.681627
  O      -3.633943      0.269980      3.873501
  C      -3.956219      1.270409      1.694039
  N      -5.195916      1.555672      2.074338
  C      -5.955313      2.272844      1.213023
  N      -5.583215      2.773911      0.051292
  C      -4.301836      2.525024     -0.340528
  C      -3.853209      3.082288     -1.563670
  C      -2.569803      2.841855     -2.001897
  C      -1.693017      2.040019     -1.234110
  C      -2.097294      1.489974     -0.034707
  C      -3.410678      1.717820      0.448587
  C      -4.361986     -0.356064      6.736784
  C      -5.338678      0.023202      7.847461
  O      -5.860161      1.370787      7.740816
  C      -6.889623      1.523553      6.874194
  O      -7.294486      0.635653      6.144520
  C      -7.464943      2.916431      6.935250
  N      -6.690449      3.846250      7.476855
  C      -7.172375      5.113394      7.498506
  N      -8.334470      5.535104      7.045800
  C      -9.156093      4.589908      6.505379
  C     -10.419788      4.997306      6.012341
  C     -11.279402      4.068302      5.467459
  C     -10.906564      2.705155      5.398051
  C      -9.677721      2.277737      5.859312
  C      -8.767001      3.208744      6.423687
  H      -2.956897      4.125010      7.754090
  H      -4.198568      3.258837      6.847711
  H      -2.967270      5.770595      5.614429
  H      -4.165158      5.893255      6.944249
  H      -8.881472      3.529199      3.582668
  H      -8.749143      5.912151     -0.337799
  H      -7.004353      7.265692     -1.514387
  H      -4.759317      7.573107     -0.488922
  H      -4.216755      6.540231      1.691493
  H      -2.210322     -1.529789      5.070183
  H      -0.537948     -1.913937      4.617237
  H      -2.620433     -2.286760      2.934119
  H      -0.988581     -1.884051      2.327979
  H      -6.985970      2.453746      1.530000
  H      -4.554353      3.697749     -2.128205
  H      -2.222530      3.269653     -2.943527
  H      -0.679928      1.857253     -1.595734
  H      -1.404973      0.878349      0.539528
  H      -4.863633     -0.279291      5.765177
  H      -4.138326     -1.430673      6.903034
  H      -6.180503     -0.683697      7.832973
  H      -4.864656     -0.002640      8.837042
  H      -6.512488      5.864563      7.943715
  H     -10.678486      6.054090      6.085045
  H     -12.253475      4.380723      5.088099
  H     -11.599912      1.981109      4.967429
  H      -9.395011      1.230645      5.787304
  N      -1.849254      2.379884      3.388903
  H      -2.305397      3.240527      3.074925
  H      -1.148284      2.093244      2.706609
98
Coordinates from ORCA-job orca E -6652.217431657794
  N      -2.293553      3.274191      5.938031
  Mo     -2.319720      1.455713      5.201072
  N      -3.115308      0.399897      6.695803
  C      -2.189968      0.045592      7.771061
  C      -1.223185      1.186914      8.019725
  N      -0.530018      1.601736      6.767858
  C      -0.071738      3.024991      6.834785
  C      -0.981711      3.893842      5.947308
  C       0.543540      0.664139      6.358725
  C       0.402721      0.446764      4.849803
  N      -0.986841      0.116976      4.652287
  H      -0.589641      3.912546      4.919558
  H      -1.017417      4.928077      6.323743
  H       0.973731      3.092170      6.507740
  H      -0.110690      3.354255      7.883121
  H       1.076774     -0.347558      4.492472
  H       0.656306      1.379075      4.316567
  H       0.392577     -0.292472      6.876615
  H       1.530190      1.060017      6.642102
  H      -2.715574     -0.156862      8.720706
  H      -1.650909     -0.890023      7.514557
  H      -1.793231      2.055899      8.371916
  H      -0.483588      0.925194      8.795989
  C      -3.328284      3.921241      6.727944
  C      -3.789034      5.262220      6.148590
  O      -4.912968      5.118847      5.253865
  C      -4.680659      5.057028      3.931217
  O      -3.575977      5.055747      3.410934
  C      -5.986372      4.989117      3.182628
  N      -6.949535      4.291677      3.770205
  C      -8.127402      4.189833      3.103171
  N      -8.434422      4.731285      1.938813
  C      -7.457214      5.460253      1.326752
  C      -7.732342      6.056762      0.072554
  C      -6.755190      6.783951     -0.571292
  C      -5.476056      6.951734      0.012959
  C      -5.176364      6.388480      1.235276
  C      -6.157262      5.623604      1.918435
  C      -1.376851     -1.252864      4.389433
  C      -1.826113     -1.531140      2.933517
  O      -2.339375     -0.396916      2.162409
  C      -3.243374      0.412515      2.689253
  O      -3.608877      0.307622      3.891346
  C      -3.958237      1.279527      1.703923
  N      -5.199449      1.559261      2.085409
  C      -5.967283      2.262511      1.219763
  N      -5.604716      2.753261      0.049741
  C      -4.320490      2.514983     -0.341054
  C      -3.880676      3.061935     -1.571881
  C      -2.593208      2.836097     -2.007166
  C      -1.703385      2.059148     -1.228661
  C      -2.100756      1.516262     -0.023305
  C      -3.418333      1.727924      0.455909
  C      -4.357766     -0.357530      6.719601
  C      -5.333713      0.016316      7.833454
  O      -5.854781      1.362515      7.726205
  C      -6.894288      1.513549      6.871144
  O      -7.315559      0.618787      6.158981
  C      -7.471196      2.904992      6.937570
  N      -6.696552      3.833579      7.481434
  C      -7.177753      5.100374      7.509703
  N      -8.341138      5.524957      7.060122
  C      -9.163143      4.581711      6.517934
  C     -10.428507      4.990006      6.029485
  C     -11.289160      4.062462      5.483580
  C     -10.915988      2.699485      5.407724
  C      -9.685758      2.270641      5.864435
  C      -8.773583      3.200233      6.429824
  H      -2.949843      4.123088      7.751005
  H      -4.200956      3.263934      6.846762
  H      -2.973962      5.781857      5.626936
  H      -4.170591      5.895529      6.959543
  H      -8.897502      3.589663      3.597333
  H      -8.725853      5.916371     -0.354412
  H      -6.966064      7.240542     -1.539823
  H      -4.720320      7.538274     -0.511832
  H      -4.191817      6.519901      1.679780
  H      -2.192845     -1.541166      5.066456
  H      -0.527874     -1.927835      4.593150
  H      -2.614624     -2.296790      2.928680
  H      -0.992666     -1.874702      2.310967
  H      -6.998843      2.437530      1.537196
  H      -4.590982      3.657848     -2.146082
  H      -2.252794      3.257284     -2.954349
  H      -0.686724      1.889403     -1.586798
  H      -1.398951      0.922748      0.557659
  H      -4.862086     -0.266823      5.750726
  H      -4.137437     -1.434663      6.871643
  H      -6.173309     -0.693158      7.818229
  H      -4.857918     -0.008982      8.822236
  H      -6.517705      5.849283      7.958534
  H     -10.687605      6.046439      6.106978
  H     -12.264451      4.375896      5.107912
  H     -11.610054      1.976508      4.976276
  H      -9.402980      1.223819      5.788292
  N      -1.819300      2.381719      3.389598
  H      -2.260549      3.255692      3.093159
  H      -1.136395      2.083744      2.694220
98
Coordinates from ORCA-job orca E -6652.218965077952
  N      -2.302946      3.286466      5.916619
  Mo     -2.305837      1.453541      5.200328
  N      -3.106342      0.403688      6.693001
  C      -2.187523      0.056558      7.775990
  C      -1.225404      1.203693      8.013794
  N      -0.545674      1.608222      6.748385
  C      -0.077808      3.032448      6.816133
  C      -0.987355      3.903996      5.932560
  C       0.538055      0.665303      6.363923
  C       0.415681      0.429376      4.858265
  N      -0.974087      0.108418      4.640357
  H      -0.594375      3.929559      4.906042
  H      -1.023863      4.935542      6.316361
  H       0.967195      3.095698      6.487274
  H      -0.113006      3.358430      7.865446
  H       1.088662     -0.374814      4.521558
  H       0.683814      1.351053      4.313388
  H       0.377586     -0.284749      6.890778
  H       1.519280      1.064150      6.660749
  H      -2.715961     -0.141989      8.724478
  H      -1.644405     -0.878154      7.525589
  H      -1.798103      2.072421      8.362147
  H      -0.476951      0.952472      8.784274
  C      -3.325104      3.924247      6.729500
  C      -3.792499      5.269958      6.165575
  O      -4.915252      5.130473      5.269295
  C      -4.678667      5.072594      3.946707
  O      -3.572689      5.076144      3.429698
  C      -5.982920      5.010982      3.193603
  N      -6.957538      4.333583      3.785655
  C      -8.134892      4.240721      3.117309
  N      -8.430529      4.770646      1.944403
  C      -7.441517      5.478850      1.327887
  C      -7.705138      6.064871      0.065967
  C      -6.718135      6.774258     -0.581935
  C      -5.439006      6.932931      0.004925
  C      -5.149557      6.378026      1.233184
  C      -6.141670      5.632635      1.921894
  C      -1.373906     -1.257976      4.377672
  C      -1.836181     -1.529550      2.924334
  O      -2.368824     -0.397258      2.162109
  C      -3.249299      0.428787      2.699428
  O      -3.597509      0.339933      3.907985
  C      -3.968283      1.294095      1.716043
  N      -5.209570      1.571294      2.099153
  C      -5.982348      2.265538      1.230249
  N      -5.626514      2.744848      0.053181
  C      -4.341138      2.508968     -0.337496
  C      -3.906373      3.042815     -1.575718
  C      -2.617782      2.821197     -2.009895
  C      -1.721167      2.060482     -1.223296
  C      -2.114750      1.528178     -0.012044
  C      -3.433042      1.736605      0.465175
  C      -4.347851     -0.357285      6.713545
  C      -5.321522      0.010349      7.832019
  O      -5.852312      1.351651      7.722691
  C      -6.907894      1.488909      6.884562
  O      -7.330137      0.588177      6.180746
  C      -7.482196      2.882845      6.939845
  N      -6.708999      3.810983      7.486461
  C      -7.187316      5.078091      7.512879
  N      -8.347939      5.505255      7.057594
  C      -9.168478      4.563042      6.512420
  C     -10.431882      4.972908      6.019781
  C     -11.292496      4.047009      5.472011
  C     -10.921854      2.683289      5.397684
  C      -9.694180      2.252253      5.858719
  C      -8.781409      3.180645      6.425867
  H      -2.934480      4.117793      7.749261
  H      -4.198167      3.267610      6.848456
  H      -2.978699      5.796232      5.648396
  H      -4.174774      5.893874      6.983228
  H      -8.915308      3.657812      3.614953
  H      -8.698677      5.931882     -0.362990
  H      -6.920845      7.223382     -1.555554
  H      -4.674634      7.505012     -0.523113
  H      -4.164460      6.500418      1.678889
  H      -2.184698     -1.547645      5.061161
  H      -0.527519     -1.939860      4.568447
  H      -2.615999     -2.304016      2.920169
  H      -1.004251     -1.859369      2.292367
  H      -7.013645      2.438840      1.548141
  H      -4.621431      3.625530     -2.157157
  H      -2.282099      3.233178     -2.962658
  H      -0.703399      1.894567     -1.579606
  H      -1.408694      0.944692      0.574321
  H      -4.857133     -0.255923      5.748320
  H      -4.125961     -1.435134      6.853721
  H      -6.154452     -0.706813      7.820959
  H      -4.840511     -0.008279      8.818323
  H      -6.528034      5.825444      7.964914
  H     -10.689556      6.029672      6.096138
  H     -12.266009      4.362198      5.093493
  H     -11.616041      1.961467      4.964807
  H      -9.413356      1.204956      5.785124
  N      -1.796013      2.384733      3.391792
  H      -2.219679      3.273197      3.111822
  H      -1.133183      2.074233      2.682467
98
Coordinates from ORCA-job orca E -6652.220049685825
  N      -2.316031      3.291825      5.888023
  Mo     -2.295601      1.446569      5.194788
  N      -3.098147      0.405798      6.690691
  C      -2.187082      0.073233      7.785309
  C      -1.229004      1.226636      8.007716
  N      -0.559882      1.616424      6.728973
  C      -0.085774      3.042416      6.790218
  C      -0.999835      3.912534      5.910074
  C       0.532354      0.668219      6.369654
  C       0.427127      0.411131      4.867411
  N      -0.962135      0.098116      4.629933
  H      -0.606488      3.946797      4.884555
  H      -1.040736      4.941799      6.299847
  H       0.956990      3.102646      6.454111
  H      -0.113694      3.368737      7.839477
  H       1.097435     -0.404133      4.552516
  H       0.712043      1.320773      4.310534
  H       0.364272     -0.274524      6.907003
  H       1.508313      1.072152      6.676189
  H      -2.721311     -0.114317      8.732355
  H      -1.640843     -0.863017      7.548232
  H      -1.804433      2.096734      8.347846
  H      -0.472352      0.988906      8.773834
  C      -3.328210      3.911829      6.726841
  C      -3.807754      5.262227      6.184191
  O      -4.924434      5.124154      5.279507
  C      -4.677076      5.073281      3.958552
  O      -3.567748      5.085886      3.449326
  C      -5.977343      5.021029      3.193704
  N      -6.965293      4.361981      3.783973
  C      -8.140226      4.282033      3.110329
  N      -8.421114      4.807228      1.931688
  C      -7.418268      5.496683      1.316647
  C      -7.667858      6.078807      0.049692
  C      -6.669608      6.772763     -0.596936
  C      -5.391695      6.918464     -0.003910
  C      -5.115143      6.365930      1.228232
  C      -6.119743      5.636668      1.916635
  C      -1.370173     -1.265767      4.368145
  C      -1.836921     -1.534214      2.915803
  O      -2.389673     -0.407453      2.158606
  C      -3.252116      0.431820      2.702097
  O      -3.593350      0.351477      3.913617
  C      -3.975051      1.296409      1.719035
  N      -5.217522      1.565543      2.103212
  C      -5.995749      2.253461      1.233520
  N      -5.644959      2.729517      0.053787
  C      -4.357579      2.501312     -0.336597
  C      -3.927962      3.030918     -1.578469
  C      -2.637293      2.819881     -2.011380
  C      -1.732534      2.073580     -1.220106
  C      -2.121655      1.543753     -0.006349
  C      -3.442290      1.741353      0.468534
  C      -4.340146     -0.356268      6.711663
  C      -5.312726      0.015448      7.829630
  O      -5.841518      1.356703      7.711028
  C      -6.903091      1.487953      6.878995
  O      -7.342609      0.577611      6.199184
  C      -7.485931      2.879785      6.942083
  N      -6.718520      3.809194      7.494369
  C      -7.206006      5.072146      7.534010
  N      -8.371968      5.494356      7.087387
  C      -9.185434      4.550732      6.534397
  C     -10.453864      4.955025      6.049308
  C     -11.307746      4.028398      5.492976
  C     -10.925353      2.668865      5.401209
  C      -9.693411      2.243077      5.855164
  C      -8.787617      3.172674      6.431783
  H      -2.926032      4.094644      7.743944
  H      -4.198452      3.251047      6.843493
  H      -2.996660      5.803992      5.678790
  H      -4.199468      5.869077      7.010032
  H      -8.932613      3.714791      3.606952
  H      -8.660860      5.955686     -0.383519
  H      -6.861990      7.219539     -1.573722
  H      -4.617439      7.478367     -0.530673
  H      -4.130317      6.477524      1.676787
  H      -2.178845     -1.554856      5.054951
  H      -0.526328     -1.952603      4.552486
  H      -2.604652     -2.320635      2.909519
  H      -1.001816     -1.847264      2.279354
  H      -7.027692      2.421381      1.551989
  H      -4.649391      3.601930     -2.163817
  H      -2.306380      3.229289     -2.966934
  H      -0.712713      1.916727     -1.574603
  H      -1.410333      0.969461      0.583035
  H      -4.851091     -0.248526      5.747938
  H      -4.119373     -1.434497      6.847300
  H      -6.144752     -0.702691      7.821963
  H      -4.831013      0.003329      8.815640
  H      -6.551170      5.820051      7.991678
  H     -10.720452      6.008657      6.137880
  H     -12.284739      4.339741      5.120219
  H     -11.614229      1.946363      4.961014
  H      -9.403344      1.199146      5.769602
  N      -1.776864      2.378424      3.390650
  H      -2.187343      3.275227      3.118942
  H      -1.135896      2.052978      2.668111
98
Coordinates from ORCA-job orca E -6652.220820013793
  N      -2.327717      3.297543      5.862131
  Mo     -2.293024      1.441930      5.193515
  N      -3.086011      0.411852      6.701754
  C      -2.175465      0.099227      7.803357
  C      -1.219234      1.258148      8.001932
  N      -0.565481      1.629345      6.707213
  C      -0.085694      3.056664      6.751478
  C      -1.012691      3.923630      5.880802
  C       0.529211      0.674450      6.363608
  C       0.428763      0.395779      4.865531
  N      -0.961546      0.091510      4.619788
  H      -0.626340      3.966297      4.853512
  H      -1.056395      4.951154      6.275008
  H       0.950630      3.111798      6.395565
  H      -0.094225      3.387126      7.799626
  H       1.092230     -0.431658      4.568174
  H       0.728556      1.292474      4.295226
  H       0.357619     -0.260479      6.913173
  H       1.503267      1.083073      6.669597
  H      -2.710602     -0.072818      8.752423
  H      -1.628396     -0.839929      7.580690
  H      -1.794106      2.131183      8.334942
  H      -0.450839      1.034505      8.760047
  C      -3.325543      3.896710      6.733375
  C      -3.812930      5.257471      6.224046
  O      -4.923141      5.134274      5.308093
  C      -4.664970      5.106136      3.988568
  O      -3.551633      5.112177      3.488245
  C      -5.960670      5.057682      3.211215
  N      -6.961785      4.420309      3.802978
  C      -8.134095      4.349912      3.124409
  N      -8.400434      4.864015      1.938044
  C      -7.384291      5.531206      1.320544
  C      -7.620919      6.102162      0.045868
  C      -6.612148      6.777165     -0.603794
  C      -5.335523      6.913321     -0.005981
  C      -5.070858      6.369795      1.232788
  C      -6.086951      5.660479      1.925339
  C      -1.380569     -1.269956      4.362089
  C      -1.852799     -1.537630      2.912209
  O      -2.429667     -0.418864      2.160276
  C      -3.274899      0.431430      2.711567
  O      -3.609864      0.355586      3.925926
  C      -4.003649      1.298672      1.733087
  N      -5.244837      1.563368      2.123651
  C      -6.029164      2.249136      1.257228
  N      -5.685493      2.723312      0.075124
  C      -4.399263      2.498302     -0.321418
  C      -3.978093      3.023712     -1.568024
  C      -2.688662      2.816995     -2.006053
  C      -1.776211      2.078602     -1.216031
  C      -2.157366      1.551420      0.001242
  C      -3.476728      1.745052      0.481105
  C      -4.324604     -0.356919      6.733134
  C      -5.292330      0.013067      7.855772
  O      -5.836240      1.347767      7.728411
  C      -6.912588      1.456571      6.911750
  O      -7.342215      0.537888      6.237489
  C      -7.494025      2.851476      6.948903
  N      -6.736451      3.784458      7.508491
  C      -7.225260      5.047184      7.533486
  N      -8.384045      5.465786      7.065980
  C      -9.186601      4.518848      6.502838
  C     -10.447031      4.920447      5.994687
  C     -11.290395      3.991617      5.426698
  C     -10.905248      2.632132      5.345917
  C      -9.681642      2.208686      5.823494
  C      -8.786477      3.140826      6.412644
  H      -2.907976      4.060524      7.747457
  H      -4.194134      3.233562      6.846947
  H      -3.003426      5.819171      5.738151
  H      -4.214139      5.838762      7.063264
  H      -8.938051      3.801382      3.623146
  H      -8.613679      5.986270     -0.389911
  H      -6.794778      7.216278     -1.585870
  H      -4.551994      7.458267     -0.534715
  H      -4.086197      6.473616      1.682673
  H      -2.186278     -1.555074      5.054357
  H      -0.539633     -1.962090      4.540494
  H      -2.606167     -2.337810      2.905522
  H      -1.014834     -1.831934      2.270409
  H      -7.059757      2.415282      1.581030
  H      -4.705733      3.587529     -2.152653
  H      -2.364799      3.223367     -2.965297
  H      -0.757263      1.925410     -1.574504
  H      -1.441510      0.981074      0.589120
  H      -4.842207     -0.249744      5.772784
  H      -4.096891     -1.433697      6.866592
  H      -6.116364     -0.714095      7.860291
  H      -4.803637      0.015695      8.838313
  H      -6.578709      5.797942      7.998309
  H     -10.715896      5.974177      6.074820
  H     -12.261002      4.301036      5.036104
  H     -11.585841      1.907893      4.895828
  H      -9.389172      1.164817      5.747428
  N      -1.776722      2.371052      3.390483
  H      -2.176458      3.274161      3.124647
  H      -1.160295      2.030590      2.653679
98
Coordinates from ORCA-job orca E -6652.221410421466
  N      -2.342304      3.296094      5.830846
  Mo     -2.289364      1.433179      5.184101
  N      -3.080263      0.413915      6.701339
  C      -2.176244      0.124114      7.814999
  C      -1.222505      1.288221      7.994951
  N      -0.573568      1.641587      6.690952
  C      -0.092198      3.070195      6.715408
  C      -1.031645      3.932250      5.851599
  C       0.524181      0.681745      6.364843
  C       0.435516      0.384717      4.870069
  N      -0.953760      0.086253      4.610982
  H      -0.648340      3.984427      4.824117
  H      -1.082795      4.957648      6.250133
  H       0.937208      3.119801      6.339540
  H      -0.081323      3.407495      7.761283
  H       1.094938     -0.452583      4.591699
  H       0.750788      1.270425      4.290654
  H       0.348584     -0.246451      6.924288
  H       1.495172      1.095794      6.673292
  H      -2.718022     -0.029225      8.763185
  H      -1.627841     -0.818787      7.613179
  H      -1.798020      2.164422      8.317642
  H      -0.448383      1.077935      8.750748
  C      -3.332731      3.871301      6.728193
  C      -3.840120      5.232675      6.243204
  O      -4.941865      5.108845      5.316838
  C      -4.672699      5.096315      3.999879
  O      -3.556292      5.136734      3.508277
  C      -5.962195      5.058255      3.209733
  N      -6.975739      4.429969      3.789596
  C      -8.140835      4.371040      3.097746
  N      -8.388478      4.887288      1.908514
  C      -7.358092      5.542397      1.301643
  C      -7.573900      6.112537      0.022936
  C      -6.550525      6.775063     -0.616856
  C      -5.279523      6.898069     -0.004304
  C      -5.035349      6.354475      1.238752
  C      -6.066940      5.659132      1.921285
  C      -1.379024     -1.272757      4.348464
  C      -1.838052     -1.536978      2.895465
  O      -2.441097     -0.428847      2.147781
  C      -3.280461      0.423120      2.703355
  O      -3.616835      0.345783      3.918662
  C      -4.013057      1.290173      1.726760
  N      -5.256374      1.546175      2.114935
  C      -6.040766      2.231610      1.247866
  N      -5.695061      2.711261      0.068897
  C      -4.407041      2.493491     -0.325105
  C      -3.983693      3.024245     -1.568854
  C      -2.692372      2.822765     -2.003359
  C      -1.780004      2.084318     -1.213325
  C      -2.162979      1.552383      0.001050
  C      -3.484051      1.741688      0.477893
  C      -4.318844     -0.355247      6.738392
  C      -5.285255      0.022450      7.859078
  O      -5.826807      1.357755      7.720833
  C      -6.912059      1.460866      6.915087
  O      -7.356345      0.533793      6.262421
  C      -7.498979      2.854334      6.958384
  N      -6.746064      3.786479      7.525627
  C      -7.244947      5.044931      7.568561
  N      -8.410193      5.459123      7.114505
  C      -9.206896      4.513536      6.541033
  C     -10.473729      4.912194      6.046546
  C     -11.311590      3.985496      5.467233
  C     -10.913902      2.631403      5.361073
  C      -9.684656      2.210937      5.826479
  C      -8.795101      3.140681      6.427722
  H      -2.903468      4.026323      7.738762
  H      -4.193348      3.198435      6.842226
  H      -3.037905      5.819584      5.775355
  H      -4.258548      5.788299      7.091070
  H      -8.956297      3.832037      3.587724
  H      -8.562784      6.005260     -0.423620
  H      -6.716692      7.213852     -1.601920
  H      -4.483668      7.432849     -0.524863
  H      -4.054434      6.447543      1.699468
  H      -2.189275     -1.556439      5.036024
  H      -0.541872     -1.969173      4.529252
  H      -2.569678     -2.356914      2.876974
  H      -0.988633     -1.802655      2.256035
  H      -7.073134      2.390818      1.568671
  H      -4.711324      3.587506     -2.153698
  H      -2.367026      3.232824     -2.960470
  H      -0.759696      1.935201     -1.569452
  H      -1.448047      0.980851      0.589163
  H      -4.836349     -0.249888      5.777727
  H      -4.091043     -1.431558      6.874997
  H      -6.110185     -0.703443      7.870492
  H      -4.796617      0.032985      8.841477
  H      -6.602564      5.794920      8.040135
  H     -10.751372      5.962008      6.145168
  H     -12.286828      4.292519      5.086583
  H     -11.589864      1.908988      4.901299
  H      -9.383228      1.171271      5.732500
  N      -1.765437      2.360831      3.385268
  H      -2.154708      3.269787      3.120502
  H      -1.163613      2.008953      2.641814
98
Coordinates from ORCA-job orca E -6652.221850702776
  N      -2.355501      3.292948      5.817369
  Mo     -2.289307      1.424824      5.188551
  N      -3.069601      0.412741      6.716978
  C      -2.164072      0.144286      7.834826
  C      -1.212327      1.312911      7.994360
  N      -0.573847      1.652540      6.680953
  C      -0.092615      3.081818      6.683121
  C      -1.049878      3.940219      5.833350
  C       0.524148      0.689668      6.360529
  C       0.437049      0.379879      4.868781
  N      -0.952730      0.084450      4.608089
  H      -0.674908      4.001554      4.803699
  H      -1.107016      4.963122      6.236925
  H       0.926503      3.124770      6.279600
  H      -0.053254      3.425873      7.726228
  H       1.093009     -0.463870      4.601679
  H       0.759709      1.257941      4.281488
  H       0.348990     -0.233611      6.928122
  H       1.494557      1.108068      6.665493
  H      -2.704841      0.006830      8.785969
  H      -1.614610     -0.801012      7.648731
  H      -1.785839      2.191446      8.313274
  H      -0.430032      1.112909      8.744500
  C      -3.339916      3.850271      6.734649
  C      -3.856500      5.215518      6.273297
  O      -4.946234      5.099696      5.331627
  C      -4.663819      5.105062      4.016953
  O      -3.541710      5.142160      3.538080
  C      -5.945771      5.079310      3.213635
  N      -6.975995      4.477996      3.793209
  C      -8.138305      4.436543      3.095895
  N      -8.368626      4.944414      1.900044
  C      -7.321752      5.571134      1.291511
  C      -7.521083      6.131889      0.006196
  C      -6.482886      6.769205     -0.635247
  C      -5.213502      6.876031     -0.016984
  C      -4.984826      6.340418      1.232778
  C      -6.031427      5.669497      1.917491
  C      -1.384841     -1.271687      4.338685
  C      -1.832405     -1.528850      2.883082
  O      -2.468204     -0.431132      2.145853
  C      -3.303282      0.417163      2.711345
  O      -3.629788      0.338654      3.930674
  C      -4.044745      1.287984      1.745370
  N      -5.285386      1.540719      2.144695
  C      -6.077224      2.228617      1.286348
  N      -5.741105      2.713501      0.107057
  C      -4.456691      2.499427     -0.299134
  C      -4.045109      3.034108     -1.545075
  C      -2.757507      2.834345     -1.991317
  C      -1.837903      2.093531     -1.211948
  C      -2.209437      1.557494      0.004094
  C      -3.526133      1.745435      0.493926
  C      -4.305209     -0.360629      6.763449
  C      -5.271364      0.020553      7.882529
  O      -5.815055      1.354188      7.733430
  C      -6.904902      1.447413      6.932719
  O      -7.353916      0.509922      6.298125
  C      -7.497336      2.838470      6.966683
  N      -6.757289      3.774110      7.545333
  C      -7.263412      5.030180      7.581258
  N      -8.424445      5.438206      7.111767
  C      -9.206831      4.489931      6.523323
  C     -10.467173      4.883873      6.009133
  C     -11.289226      3.955031      5.410579
  C     -10.880852      2.604157      5.304257
  C      -9.657904      2.188320      5.790100
  C      -8.785200      3.119661      6.412876
  H      -2.902012      3.994424      7.743032
  H      -4.196478      3.172391      6.847232
  H      -3.056737      5.823805      5.829296
  H      -4.292079      5.745876      7.128736
  H      -8.967632      3.920183      3.587059
  H      -8.509889      6.037925     -0.443545
  H      -6.636161      7.201275     -1.625379
  H      -4.405758      7.391946     -0.538309
  H      -4.005265      6.422110      1.697445
  H      -2.198779     -1.554693      5.021944
  H      -0.551853     -1.973607      4.519411
  H      -2.538431     -2.370647      2.851032
  H      -0.973289     -1.759962      2.242902
  H      -7.107491      2.383912      1.615549
  H      -4.778437      3.597846     -2.122343
  H      -2.440750      3.246906     -2.950250
  H      -0.821152      1.945213     -1.578476
  H      -1.489776      0.982679      0.583259
  H      -4.824312     -0.262535      5.802779
  H      -4.072977     -1.435467      6.905188
  H      -6.095308     -0.706206      7.899927
  H      -4.783591      0.039496      8.865205
  H      -6.631791      5.783606      8.061871
  H     -10.752102      5.931765      6.107261
  H     -12.259409      4.258024      5.014096
  H     -11.543603      1.880314      4.827748
  H      -9.348366      1.151008      5.696216
  N      -1.770456      2.353958      3.389293
  H      -2.167668      3.257504      3.120160
  H      -1.179144      1.996814      2.640096
98
Coordinates from ORCA-job orca E -6652.222275470946
  N      -2.365347      3.285017      5.806490
  Mo     -2.293481      1.412572      5.192173
  N      -3.060229      0.410580      6.734768
  C      -2.151549      0.164762      7.854953
  C      -1.198547      1.335782      7.992458
  N      -0.568607      1.660362      6.671896
  C      -0.087413      3.087965      6.645550
  C      -1.065918      3.943380      5.814167
  C       0.526249      0.693511      6.353517
  C       0.435556      0.373280      4.864315
  N      -0.955779      0.080029      4.609501
  H      -0.702027      4.014280      4.781252
  H      -1.128252      4.963247      6.223822
  H       0.917121      3.120903      6.206207
  H      -0.010140      3.441876      7.683485
  H       1.087705     -0.475794      4.604684
  H       0.761947      1.245254      4.269867
  H       0.352449     -0.225219      6.928753
  H       1.498260      1.114134      6.651184
  H      -2.689953      0.046757      8.810256
  H      -1.603035     -0.784249      7.686904
  H      -1.767007      2.218368      8.308267
  H      -0.410172      1.143160      8.738474
  C      -3.346191      3.830917      6.737134
  C      -3.874064      5.196104      6.292678
  O      -4.954273      5.087301      5.340607
  C      -4.661375      5.119462      4.028590
  O      -3.534525      5.172350      3.562259
  C      -5.934659      5.099219      3.213628
  N      -6.976581      4.509255      3.784389
  C      -8.131997      4.476045      3.075302
  N      -8.345888      4.982016      1.875441
  C      -7.286773      5.595315      1.274540
  C      -7.467404      6.150664     -0.015638
  C      -6.415633      6.772924     -0.650279
  C      -5.151641      6.869718     -0.019616
  C      -4.941235      6.339119      1.235761
  C      -6.001689      5.683409      1.913701
  C      -1.392715     -1.272908      4.328508
  C      -1.815571     -1.519058      2.867234
  O      -2.488233     -0.433867      2.143590
  C      -3.326636      0.404029      2.719304
  O      -3.646698      0.319055      3.941414
  C      -4.076898      1.274927      1.761342
  N      -5.317737      1.519777      2.165788
  C      -6.116091      2.206187      1.312437
  N      -5.785576      2.700485      0.135399
  C      -4.501488      2.497318     -0.276022
  C      -4.096230      3.044421     -1.518631
  C      -2.809057      2.853565     -1.970231
  C      -1.884223      2.110325     -1.199709
  C      -2.249040      1.563713      0.013636
  C      -3.565012      1.742076      0.509959
  C      -4.293219     -0.365669      6.793486
  C      -5.259413      0.024882      7.908802
  O      -5.806328      1.355828      7.744614
  C      -6.905913      1.436613      6.955779
  O      -7.357590      0.489078      6.337499
  C      -7.498931      2.826865      6.972762
  N      -6.768866      3.765550      7.559605
  C      -7.280207      5.019893      7.590158
  N      -8.438925      5.422951      7.111043
  C      -9.210593      4.472809      6.511753
  C     -10.467224      4.862967      5.986105
  C     -11.277345      3.932792      5.373025
  C     -10.859191      2.585312      5.262797
  C      -9.640001      2.172980      5.761342
  C      -8.780206      3.104734      6.401216
  H      -2.900710      3.972029      7.742447
  H      -4.197459      3.147313      6.853165
  H      -3.078529      5.823698      5.868564
  H      -4.324717      5.703992      7.154157
  H      -8.971285      3.970191      3.560408
  H      -8.452653      6.063966     -0.474587
  H      -6.553931      7.200712     -1.644542
  H      -4.332982      7.373928     -0.535460
  H      -3.966064      6.413192      1.711253
  H      -2.216154     -1.554862      5.000014
  H      -0.565953     -1.981287      4.515264
  H      -2.487227     -2.387598      2.812250
  H      -0.941601     -1.704431      2.231894
  H      -7.146340      2.353291      1.645509
  H      -4.833207      3.610098     -2.089193
  H      -2.496488      3.275168     -2.926662
  H      -0.868263      1.968772     -1.571245
  H      -1.524901      0.988046      0.585934
  H      -4.813449     -0.281761      5.831988
  H      -4.057109     -1.438142      6.947888
  H      -6.082318     -0.702662      7.935923
  H      -4.771902      0.056061      8.891396
  H      -6.656058      5.776136      8.076309
  H     -10.758310      5.908985      6.086222
  H     -12.244666      4.232436      4.967009
  H     -11.511511      1.860737      4.773083
  H      -9.323981      1.137857      5.665522
  N      -1.784303      2.342508      3.388622
  H      -2.175855      3.249437      3.121062
  H      -1.204161      1.978793      2.633763
98
Coordinates from ORCA-job orca E -6652.222687623844
  N      -2.370538      3.276809      5.810525
  Mo     -2.291932      1.402259      5.202535
  N      -3.049694      0.407382      6.754092
  C      -2.137991      0.178005      7.874502
  C      -1.183144      1.349915      7.993888
  N      -0.561617      1.663179      6.667890
  C      -0.079163      3.088218      6.620963
  C      -1.076788      3.945617      5.812510
  C       0.530842      0.693480      6.350261
  C       0.437805      0.368418      4.862755
  N      -0.955073      0.076832      4.614845
  H      -0.723858      4.030839      4.776892
  H      -1.144112      4.959962      6.234238
  H       0.910732      3.112079      6.149006
  H       0.034839      3.446422      7.654310
  H       1.087924     -0.483284      4.606626
  H       0.764459      1.237323      4.263901
  H       0.356161     -0.222556      6.929390
  H       1.504297      1.113686      6.644700
  H      -2.672504      0.075215      8.834117
  H      -1.590328     -0.773805      7.720317
  H      -1.745922      2.236409      8.308876
  H      -0.390488      1.161473      8.736794
  C      -3.352035      3.815379      6.746086
  C      -3.890001      5.178279      6.309947
  O      -4.959215      5.071150      5.346677
  C      -4.653731      5.120799      4.037503
  O      -3.521158      5.182874      3.586003
  C      -5.917876      5.110757      3.210038
  N      -6.972587      4.535949      3.773496
  C      -8.121593      4.512548      3.054100
  N      -8.318740      5.013893      1.849285
  C      -7.247006      5.610498      1.254573
  C      -7.409607      6.159008     -0.040833
  C      -6.344815      6.764337     -0.670138
  C      -5.085811      6.851291     -0.028489
  C      -4.892652      6.327257      1.232547
  C      -5.966602      5.687960      1.905736
  C      -1.396066     -1.271503      4.316106
  C      -1.796267     -1.499022      2.848692
  O      -2.507016     -0.424545      2.143857
  C      -3.347431      0.401439      2.732688
  O      -3.651623      0.312775      3.959187
  C      -4.111066      1.271920      1.787115
  N      -5.349809      1.507420      2.204224
  C      -6.161827      2.188750      1.360318
  N      -5.846618      2.689556      0.181677
  C      -4.564715      2.499687     -0.242053
  C      -4.175988      3.056400     -1.485505
  C      -2.891801      2.877457     -1.950610
  C      -1.954486      2.136600     -1.193153
  C      -2.303187      1.581039      0.020910
  C      -3.615180      1.747690      0.532108
  C      -4.280503     -0.370542      6.821871
  C      -5.248338      0.031731      7.931027
  O      -5.796503      1.360077      7.749740
  C      -6.902308      1.429333      6.968351
  O      -7.356235      0.472111      6.366168
  C      -7.497453      2.817848      6.969280
  N      -6.779488      3.759468      7.566847
  C      -7.296353      5.011594      7.592386
  N      -8.452195      5.409744      7.102032
  C      -9.211193      4.457787      6.489884
  C     -10.463692      4.843488      5.951453
  C     -11.260008      3.912214      5.321883
  C     -10.830752      2.568723      5.206896
  C      -9.615841      2.160299      5.719335
  C      -8.770945      3.092387      6.378500
  H      -2.903400      3.957971      7.749787
  H      -4.197872      3.125606      6.864954
  H      -3.097413      5.820664      5.902746
  H      -4.354946      5.669418      7.173744
  H      -8.971138      4.019339      3.534138
  H      -8.391640      6.080449     -0.508099
  H      -6.468995      7.186528     -1.668726
  H      -4.256687      7.342566     -0.540196
  H      -3.921947      6.394247      1.717809
  H      -2.228433     -1.555732      4.974886
  H      -0.575959     -1.987587      4.505403
  H      -2.432290     -2.392157      2.766420
  H      -0.910401     -1.635330      2.216937
  H      -7.190449      2.324852      1.702623
  H      -4.922178      3.619851     -2.046232
  H      -2.591206      3.306340     -2.907686
  H      -0.941511      2.003613     -1.575988
  H      -1.568913      1.007561      0.582199
  H      -4.800141     -0.301958      5.858728
  H      -4.042246     -1.440551      6.990932
  H      -6.070861     -0.695831      7.966295
  H      -4.762302      0.074879      8.914057
  H      -6.681207      5.770179      8.086377
  H     -10.761964      5.887235      6.054276
  H     -12.224033      4.208258      4.905406
  H     -11.471047      1.843413      4.702515
  H      -9.292697      1.127699      5.621164
  N      -1.791738      2.336123      3.394154
  H      -2.189078      3.239739      3.124534
  H      -1.212243      1.972841      2.638563
98
Coordinates from ORCA-job orca E -6652.223164832309
  N      -2.370755      3.266948      5.825396
  Mo     -2.292374      1.391107      5.217929
  N      -3.035196      0.406062      6.781796
  C      -2.116293      0.192522      7.898459
  C      -1.156594      1.363507      7.995315
  N      -0.546847      1.663119      6.662413
  C      -0.061857      3.084011      6.593305
  C      -1.082895      3.945543      5.816507
  C       0.540905      0.689858      6.342138
  C       0.436947      0.360691      4.856346
  N      -0.959137      0.070531      4.625030
  H      -0.746847      4.049689      4.776828
  H      -1.152976      4.952253      6.255157
  H       0.908824      3.098971      6.082644
  H       0.096463      3.445390      7.619990
  H       1.083712     -0.492879      4.598281
  H       0.758898      1.227258      4.251655
  H       0.366474     -0.223657      6.925126
  H       1.517831      1.107492      6.629302
  H      -2.642927      0.105919      8.864454
  H      -1.570962     -0.762657      7.756625
  H      -1.711110      2.255620      8.309733
  H      -0.359366      1.177737      8.734394
  C      -3.353311      3.803923      6.760425
  C      -3.898058      5.164736      6.327787
  O      -4.955630      5.058798      5.352945
  C      -4.635135      5.128179      4.047455
  O      -3.496169      5.199757      3.613362
  C      -5.888230      5.127396      3.204610
  N      -6.954836      4.563436      3.757079
  C      -8.096185      4.549805      3.026079
  N      -8.276474      5.051113      1.818315
  C      -7.193115      5.636075      1.234275
  C      -7.337506      6.183351     -0.063942
  C      -6.260836      6.776871     -0.683869
  C      -5.007784      6.853912     -0.029547
  C      -4.832120      6.331609      1.234690
  C      -5.918573      5.702991      1.898881
  C      -1.402332     -1.273170      4.307321
  C      -1.783408     -1.478481      2.834753
  O      -2.534958     -0.415933      2.152923
  C      -3.375969      0.397950      2.757940
  O      -3.660988      0.305300      3.988479
  C      -4.159393      1.263650      1.825936
  N      -5.395585      1.483806      2.259860
  C      -6.228246      2.154924      1.428780
  N      -5.935375      2.663696      0.247433
  C      -4.655491      2.494143     -0.191728
  C      -4.289747      3.064387     -1.435858
  C      -3.009313      2.905530     -1.918552
  C      -2.053558      2.171198     -1.178097
  C      -2.379715      1.603354      0.036596
  C      -3.686603      1.750290      0.566377
  C      -4.262936     -0.374373      6.863628
  C      -5.233849      0.047194      7.962750
  O      -5.784985      1.370179      7.754489
  C      -6.893703      1.421289      6.975512
  O      -7.347059      0.450697      6.394280
  C      -7.494561      2.806540      6.951953
  N      -6.794015      3.755714      7.558586
  C      -7.319379      5.004045      7.571863
  N      -8.471914      5.391981      7.064918
  C      -9.212527      4.433306      6.441231
  C     -10.459996      4.807954      5.883573
  C     -11.236266      3.870938      5.237718
  C     -10.790452      2.532837      5.123826
  C      -9.580763      2.134473      5.656336
  C      -8.757780      3.071850      6.335721
  H      -2.903163      3.950439      7.763076
  H      -4.195140      3.109818      6.882308
  H      -3.106276      5.817471      5.935508
  H      -4.375098      5.643138      7.192347
  H      -8.955106      4.064822      3.497628
  H      -8.315375      6.113001     -0.541080
  H      -6.370975      7.197585     -1.684766
  H      -4.168918      7.336240     -0.533877
  H      -3.866843      6.391767      1.731171
  H      -2.242211     -1.560792      4.954227
  H      -0.588288     -1.996626      4.497012
  H      -2.381982     -2.394362      2.724027
  H      -0.888988     -1.563099      2.205402
  H      -7.254194      2.276100      1.784459
  H      -5.049439      3.623121     -1.982918
  H      -2.725899      3.345129     -2.876000
  H      -1.044023      2.053126     -1.574689
  H      -1.630239      1.036161      0.583948
  H      -4.782205     -0.329278      5.898783
  H      -4.021510     -1.439781      7.056142
  H      -6.054798     -0.681481      8.010136
  H      -4.749179      0.109996      8.945553
  H      -6.716265      5.768801      8.071210
  H     -10.769585      5.848632      5.984033
  H     -12.196142      4.158668      4.806070
  H     -11.413466      1.803031      4.604476
  H      -9.246240      1.105326      5.560555
  N      -1.811267      2.326495      3.399731
  H      -2.205851      3.232012      3.133574
  H      -1.239767      1.960296      2.639440
98
Coordinates from ORCA-job orca E -6652.223724053041
  N      -2.367943      3.256047      5.852445
  Mo     -2.292018      1.380410      5.238757
  N      -3.017976      0.405450      6.814698
  C      -2.089382      0.204810      7.924602
  C      -1.123577      1.373505      7.997433
  N      -0.528497      1.659411      6.656445
  C      -0.040556      3.075928      6.569484
  C      -1.085855      3.944047      5.831388
  C       0.554775      0.683681      6.331864
  C       0.435429      0.351918      4.847882
  N      -0.964475      0.062564      4.638105
  H      -0.770449      4.073453      4.787771
  H      -1.157129      4.940167      6.293065
  H       0.909156      3.085538      6.020610
  H       0.162517      3.436239      7.588946
  H       1.078526     -0.502310      4.583518
  H       0.748945      1.217126      4.236899
  H       0.381003     -0.228196      6.917485
  H       1.535499      1.097711      6.611428
  H      -2.605477      0.132501      8.897890
  H      -1.546890     -0.753610      7.791778
  H      -1.668917      2.271860      8.311350
  H      -0.321595      1.189402      8.732094
  C      -3.352805      3.793721      6.781982
  C      -3.902499      5.152408      6.347570
  O      -4.944915      5.044799      5.357167
  C      -4.602653      5.134495      4.057145
  O      -3.456036      5.220203      3.646115
  C      -5.840310      5.139024      3.191311
  N      -6.917632      4.577807      3.725585
  C      -8.047342      4.568366      2.977540
  N      -8.207942      5.071393      1.767469
  C      -7.113935      5.652532      1.201479
  C      -7.237343      6.200549     -0.099080
  C      -6.150448      6.790829     -0.703120
  C      -4.907053      6.864587     -0.030105
  C      -4.751497      6.342484      1.236572
  C      -5.849228      5.715799      1.885485
  C      -1.406883     -1.276534      4.299160
  C      -1.779885     -1.455816      2.823470
  O      -2.573518     -0.405313      2.168734
  C      -3.410201      0.398498      2.793346
  O      -3.667607      0.305323      4.028789
  C      -4.224576      1.254040      1.879388
  N      -5.457804      1.442658      2.336962
  C      -6.323391      2.095224      1.525988
  N      -6.065034      2.619801      0.342918
  C      -4.786984      2.488137     -0.116967
  C      -4.456555      3.082159     -1.359744
  C      -3.181154      2.961429     -1.866448
  C      -2.195432      2.241299     -1.151574
  C      -2.486837      1.651585      0.061631
  C      -3.786852      1.760996      0.615995
  C      -4.242330     -0.377363      6.914386
  C      -5.215713      0.071368      8.000740
  O      -5.770396      1.386310      7.756778
  C      -6.879476      1.413657      6.976719
  O      -7.329926      0.427750      6.419775
  C      -7.485913      2.795841      6.919227
  N      -6.805585      3.755404      7.532673
  C      -7.339860      4.999226      7.528099
  N      -8.488769      5.373825      7.001634
  C      -9.207787      4.405160      6.368498
  C     -10.449888      4.764431      5.788472
  C     -11.202707      3.818920      5.127772
  C     -10.737406      2.486998      5.018948
  C      -9.533692      2.102555      5.574720
  C      -8.736549      3.048432      6.273420
  H      -2.904365      3.945518      7.785157
  H      -4.191242      3.095637      6.904648
  H      -3.109412      5.812325      5.969843
  H      -4.392384      5.621371      7.210289
  H      -8.914680      4.084860      3.434859
  H      -8.208103      6.133243     -0.590931
  H      -6.244812      7.211658     -1.705628
  H      -4.059423      7.344635     -0.521873
  H      -3.794520      6.401547      1.748383
  H      -2.249488     -1.571954      4.938423
  H      -0.595850     -2.005330      4.482538
  H      -2.344785     -2.389496      2.686765
  H      -0.883287     -1.491494      2.191839
  H      -7.346339      2.185967      1.899272
  H      -5.238345      3.630210     -1.886092
  H      -2.924846      3.420053     -2.822609
  H      -1.190222      2.152209     -1.566349
  H      -1.713283      1.097156      0.588350
  H      -4.761920     -0.361402      5.948664
  H      -3.997839     -1.436148      7.136790
  H      -6.034463     -0.658559      8.065776
  H      -4.730230      0.161107      8.981203
  H      -6.750282      5.772201      8.031068
  H     -10.773025      5.801588      5.882990
  H     -12.157884      4.095560      4.678719
  H     -11.340207      1.750364      4.485506
  H      -9.185636      1.077373      5.484890
  N      -1.835498      2.315882      3.408664
  H      -2.230580      3.221309      3.145670
  H      -1.271159      1.947973      2.644016
98
Coordinates from ORCA-job orca E -6652.224266636295
  N      -2.362734      3.249553      5.884479
  Mo     -2.291913      1.374725      5.262230
  N      -2.997969      0.408815      6.849942
  C      -2.059578      0.220775      7.953099
  C      -1.088093      1.387224      8.001660
  N      -0.509294      1.657692      6.650585
  C      -0.017254      3.070074      6.547733
  C      -1.085534      3.945401      5.851279
  C       0.568889      0.678349      6.322704
  C       0.432572      0.342520      4.840834
  N      -0.971403      0.056626      4.651058
  H      -0.792910      4.103573      4.804875
  H      -1.155229      4.929411      6.338306
  H       0.910570      3.076746      5.962672
  H       0.228065      3.427474      7.558968
  H       1.069504     -0.514092      4.570247
  H       0.740476      1.204780      4.222803
  H       0.394906     -0.231557      6.911226
  H       1.553318      1.088306      6.594507
  H      -2.565979      0.160815      8.932396
  H      -1.519609     -0.740209      7.827079
  H      -1.624931      2.291516      8.313587
  H      -0.279882      1.205564      8.730009
  C      -3.349682      3.790395      6.806616
  C      -3.901720      5.146486      6.365330
  O      -4.930070      5.034428      5.360820
  C      -4.568967      5.136796      4.066465
  O      -3.416859      5.229462      3.672872
  C      -5.794008      5.149561      3.181582
  N      -6.884267      4.600293      3.701368
  C      -8.004348      4.603926      2.939897
  N      -8.144380      5.109880      1.728433
  C      -7.036132      5.676702      1.176941
  C      -7.136506      6.226337     -0.125517
  C      -6.036517      6.806029     -0.715312
  C      -4.801239      6.866841     -0.025760
  C      -4.667979      6.343173      1.242310
  C      -5.779904      5.726261      1.876461
  C      -1.413201     -1.276976      4.289047
  C      -1.786553     -1.429027      2.811863
  O      -2.620437     -0.390987      2.186644
  C      -3.446830      0.406535      2.833290
  O      -3.676412      0.313015      4.073190
  C      -4.297355      1.247282      1.938367
  N      -5.523272      1.407408      2.425399
  C      -6.421001      2.046226      1.639787
  N      -6.200114      2.586184      0.455755
  C      -4.928496      2.484960     -0.031509
  C      -4.635948      3.099422     -1.273728
  C      -3.370411      3.007950     -1.810185
  C      -2.356658      2.296076     -1.126729
  C      -2.610632      1.688573      0.086012
  C      -3.898663      1.770639      0.670534
  C      -4.216618     -0.380111      6.966223
  C      -5.195532      0.091549      8.038456
  O      -5.756401      1.395891      7.757304
  C      -6.861620      1.398210      6.971001
  O      -7.308282      0.397192      6.439422
  C      -7.473893      2.777185      6.878948
  N      -6.818075      3.746504      7.503469
  C      -7.362016      4.984919      7.479419
  N      -8.504183      5.345425      6.928255
  C      -9.196314      4.367283      6.280565
  C     -10.429108      4.710740      5.671121
  C     -11.152619      3.757601      4.989834
  C     -10.665938      2.432822      4.887209
  C      -9.472284      2.062815      5.473123
  C      -8.707353      3.016505      6.196792
  H      -2.904278      3.949125      7.810578
  H      -4.186602      3.090753      6.929380
  H      -3.106200      5.809475      5.998261
  H      -4.403078      5.611314      7.223425
  H      -8.883080      4.131060      3.386565
  H      -8.101405      6.169732     -0.629751
  H      -6.113778      7.228308     -1.718502
  H      -3.942476      7.338692     -0.505670
  H      -3.717984      6.393981      1.767868
  H      -2.255600     -1.582705      4.923791
  H      -0.603229     -2.009556      4.460915
  H      -2.322163     -2.376066      2.651896
  H      -0.892144     -1.419228      2.175891
  H      -7.436700      2.113961      2.036400
  H      -5.438222      3.641214     -1.774795
  H      -3.143709      3.482739     -2.765725
  H      -1.359760      2.228493     -1.564540
  H      -1.815799      1.141329      0.588105
  H      -4.735403     -0.392142      5.999869
  H      -3.965652     -1.430706      7.216606
  H      -6.009447     -0.642160      8.120049
  H      -4.710871      0.210758      9.016120
  H      -6.789679      5.765892      7.989438
  H     -10.767439      5.743523      5.758879
  H     -12.099866      4.023023      4.518156
  H     -11.243893      1.690173      4.335219
  H      -9.108730      1.042484      5.390226
  N      -1.862784      2.310039      3.422100
  H      -2.250235      3.221069      3.166556
  H      -1.306327      1.940974      2.652431
98
Coordinates from ORCA-job orca E -6652.224849556816
  N      -2.359486      3.244677      5.902639
  Mo     -2.289338      1.370226      5.278184
  N      -2.982079      0.413588      6.875955
  C      -2.039833      0.241347      7.978616
  C      -1.064681      1.406172      8.005709
  N      -0.497089      1.658004      6.645104
  C      -0.000326      3.067261      6.524786
  C      -1.086415      3.948176      5.862559
  C       0.576707      0.672597      6.321377
  C       0.432468      0.328539      4.842050
  N      -0.974221      0.049051      4.660110
  H      -0.812097      4.132944      4.815605
  H      -1.154678      4.921120      6.371618
  H       0.908061      3.069154      5.910031
  H       0.279490      3.424107      7.527162
  H       1.062474     -0.533494      4.572958
  H       0.743826      1.184878      4.217108
  H       0.399062     -0.233516      6.914687
  H       1.563179      1.079784      6.589232
  H      -2.543567      0.195417      8.959865
  H      -1.501979     -0.722173      7.863469
  H      -1.595862      2.315853      8.310818
  H      -0.250370      1.230301      8.728321
  C      -3.350567      3.784707      6.819407
  C      -3.904254      5.139294      6.373931
  O      -4.916415      5.024060      5.352682
  C      -4.536994      5.139148      4.065094
  O      -3.380165      5.237330      3.687333
  C      -5.750475      5.161483      3.162471
  N      -6.853293      4.626763      3.669648
  C      -7.966088      4.648885      2.898366
  N      -8.088183      5.162907      1.688871
  C      -6.965474      5.711283      1.148352
  C      -7.045559      6.263886     -0.154544
  C      -5.931166      6.824154     -0.735791
  C      -4.700652      6.862724     -0.035905
  C      -4.587472      6.337610      1.233315
  C      -5.714393      5.738311      1.857670
  C      -1.418886     -1.277456      4.274715
  C      -1.788994     -1.404913      2.795437
  O      -2.657163     -0.380861      2.194200
  C      -3.472278      0.413499      2.858969
  O      -3.681581      0.319151      4.102939
  C      -4.354479      1.240588      1.980437
  N      -5.573890      1.378538      2.490083
  C      -6.493606      2.009948      1.723971
  N      -6.299584      2.560995      0.540374
  C      -5.034757      2.481397      0.031534
  C      -4.769491      3.110656     -1.209511
  C      -3.511815      3.039678     -1.766672
  C      -2.478202      2.334203     -1.106521
  C      -2.704800      1.714829      0.105519
  C      -3.983960      1.777296      0.710739
  C      -4.195260     -0.381746      7.005997
  C      -5.179276      0.109763      8.065015
  O      -5.743863      1.404774      7.751500
  C      -6.849177      1.385635      6.965725
  O      -7.294631      0.372100      6.458412
  C      -7.467791      2.761527      6.849509
  N      -6.832390      3.738499      7.482919
  C      -7.391573      4.969577      7.453710
  N      -8.535741      5.313910      6.896439
  C      -9.205217      4.328082      6.237040
  C     -10.439881      4.653559      5.620926
  C     -11.138253      3.694438      4.922461
  C     -10.622696      2.381583      4.806337
  C      -9.428420      2.028360      5.400889
  C      -8.692097      2.987205      6.146640
  H      -2.910599      3.946669      7.825442
  H      -4.186707      3.083835      6.938156
  H      -3.107083      5.807918      6.021284
  H      -4.421822      5.597531      7.225893
  H      -8.855697      4.188797      3.336454
  H      -8.007359      6.224033     -0.666132
  H      -5.992861      7.248034     -1.739249
  H      -3.829944      7.319887     -0.508210
  H      -3.641063      6.373247      1.766541
  H      -2.263462     -1.591994      4.902755
  H      -0.611038     -2.014228      4.436878
  H      -2.296819     -2.362929      2.612736
  H      -0.895381     -1.353183      2.160288
  H      -7.502906      2.063955      2.139106
  H      -5.585824      3.648751     -1.691324
  H      -3.306568      3.526233     -2.721030
  H      -1.487961      2.282133     -1.560969
  H      -1.895989      1.172752      0.590424
  H      -4.711817     -0.417613      6.038939
  H      -3.937352     -1.424362      7.280115
  H      -5.990043     -0.625463      8.162849
  H      -4.695490      0.255275      9.039404
  H      -6.833180      5.757887      7.967805
  H     -10.798638      5.678722      5.715797
  H     -12.086198      3.946702      4.445257
  H     -11.179436      1.634859      4.238459
  H      -9.044300      1.016043      5.311816
  N      -1.877598      2.303637      3.433881
  H      -2.263036      3.215954      3.179851
  H      -1.325513      1.933554      2.661592
98
Coordinates from ORCA-job orca E -6652.225448672368
  N      -2.357151      3.242543      5.927587
  Mo     -2.285929      1.370644      5.301444
  N      -2.960789      0.418966      6.909453
  C      -2.012999      0.263052      8.011832
  C      -1.036700      1.427714      8.017239
  N      -0.484132      1.661041      6.642987
  C       0.015232      3.069948      6.505903
  C      -1.088244      3.954758      5.879204
  C       0.585586      0.669999      6.320932
  C       0.431518      0.315636      4.845186
  N      -0.977296      0.042748      4.668263
  H      -0.836188      4.167898      4.832102
  H      -1.152624      4.916428      6.410426
  H       0.905712      3.069754      5.865466
  H       0.322986      3.425753      7.500239
  H       1.053193     -0.553099      4.578074
  H       0.749914      1.164732      4.212881
  H       0.407112     -0.232144      6.920325
  H       1.573430      1.077593      6.582192
  H      -2.515873      0.227656      8.993422
  H      -1.476857     -0.702104      7.903688
  H      -1.564906      2.340944      8.314748
  H      -0.210623      1.260978      8.727763
  C      -3.353298      3.779959      6.840672
  C      -3.907731      5.133639      6.390778
  O      -4.909952      5.018444      5.357366
  C      -4.521897      5.140399      4.075515
  O      -3.363583      5.231499      3.701096
  C      -5.731976      5.185750      3.164818
  N      -6.850255      4.681133      3.666687
  C      -7.960655      4.736681      2.892525
  N      -8.064526      5.260000      1.686286
  C      -6.922180      5.769601      1.147119
  C      -6.980494      6.319744     -0.158152
  C      -5.846029      6.837589     -0.740908
  C      -4.616175      6.836168     -0.038066
  C      -4.524885      6.315147      1.234671
  C      -5.672305      5.756752      1.858090
  C      -1.425705     -1.275631      4.260190
  C      -1.809948     -1.381956      2.782185
  O      -2.710682     -0.372636      2.205428
  C      -3.505105      0.424872      2.890539
  O      -3.690246      0.331149      4.140847
  C      -4.426524      1.235689      2.032576
  N      -5.632454      1.364173      2.574809
  C      -6.570934      2.000585      1.833769
  N      -6.405923      2.555635      0.648142
  C      -5.155819      2.480236      0.105783
  C      -4.920145      3.115523     -1.138602
  C      -3.675148      3.049465     -1.723323
  C      -2.623861      2.344737     -1.090107
  C      -2.820573      1.721854      0.125319
  C      -4.086938      1.779156      0.757468
  C      -4.164800     -0.389370      7.051183
  C      -5.157404      0.113828      8.096631
  O      -5.725960      1.399109      7.750905
  C      -6.820810      1.362202      6.951836
  O      -7.260789      0.339447      6.460146
  C      -7.439868      2.737868      6.807076
  N      -6.833304      3.719890      7.459863
  C      -7.406067      4.944956      7.415928
  N      -8.542519      5.273939      6.834956
  C      -9.179190      4.282349      6.151978
  C     -10.403083      4.592050      5.506134
  C     -11.062637      3.629034      4.775951
  C     -10.516750      2.328391      4.654802
  C      -9.334345      1.990273      5.280638
  C      -8.641641      2.951832      6.062740
  H      -2.919471      3.943413      7.849167
  H      -4.190015      3.079070      6.953998
  H      -3.109330      5.805492      6.047789
  H      -4.438995      5.589198      7.235566
  H      -8.864344      4.303016      3.328984
  H      -7.942883      6.309992     -0.670480
  H      -5.890704      7.258462     -1.746528
  H      -3.729156      7.261080     -0.510220
  H      -3.577755      6.323394      1.768563
  H      -2.265101     -1.604135      4.889221
  H      -0.614073     -2.011670      4.402522
  H      -2.298461     -2.347344      2.587612
  H      -0.923176     -1.297356      2.141165
  H      -7.568298      2.059306      2.277871
  H      -5.748405      3.656196     -1.596936
  H      -3.493234      3.541516     -2.679719
  H      -1.644152      2.297376     -1.567427
  H      -2.001335      1.179745      0.592136
  H      -4.676837     -0.445717      6.082618
  H      -3.894282     -1.423346      7.343707
  H      -5.963524     -0.624556      8.207887
  H      -4.678227      0.285798      9.068835
  H      -6.869483      5.739975      7.942975
  H     -10.783601      5.609369      5.601579
  H     -12.001465      3.869702      4.275240
  H     -11.041423      1.580202      4.058931
  H      -8.926740      0.986864      5.190840
  N      -1.894088      2.300734      3.459027
  H      -2.272136      3.218232      3.210767
  H      -1.347907      1.931408      2.682065
98
Coordinates from ORCA-job orca E -6652.226038062287
  N      -2.351288      3.240725      5.936410
  Mo     -2.282987      1.369825      5.314942
  N      -2.949306      0.425304      6.932542
  C      -1.998456      0.283319      8.035576
  C      -1.017222      1.443723      8.021807
  N      -0.474261      1.659953      6.639527
  C       0.030352      3.065227      6.479965
  C      -1.084706      3.957081      5.881352
  C       0.587829      0.660413      6.318277
  C       0.427944      0.299144      4.845376
  N      -0.982678      0.035682      4.672014
  H      -0.848058      4.187097      4.834123
  H      -1.143652      4.911161      6.426760
  H       0.900616      3.051863      5.812466
  H       0.370854      3.423700      7.462870
  H       1.041655     -0.576928      4.583060
  H       0.755622      1.141596      4.208181
  H       0.406405     -0.237054      6.923838
  H       1.578579      1.065735      6.572938
  H      -2.500756      0.264279      9.017913
  H      -1.467854     -0.685976      7.939561
  H      -1.538307      2.362441      8.313817
  H      -0.182725      1.281674      8.723341
  C      -3.352233      3.776810      6.846808
  C      -3.905926      5.128067      6.390477
  O      -4.890938      5.007253      5.339790
  C      -4.485596      5.132620      4.064134
  O      -3.321347      5.221483      3.707087
  C      -5.682606      5.186099      3.135132
  N      -6.813337      4.698082      3.624723
  C      -7.915607      4.768999      2.839261
  N      -8.000626      5.295011      1.633581
  C      -6.845176      5.784080      1.103078
  C      -6.885100      6.332506     -0.203232
  C      -5.737881      6.829882     -0.779063
  C      -4.513951      6.808949     -0.067064
  C      -4.440251      6.288918      1.207874
  C      -5.600988      5.751806      1.825171
  C      -1.443006     -1.271680      4.243314
  C      -1.823858     -1.353527      2.763855
  O      -2.750659     -0.356198      2.207281
  C      -3.533288      0.438085      2.908793
  O      -3.701982      0.337882      4.162998
  C      -4.477762      1.247629      2.074985
  N      -5.677834      1.356890      2.633905
  C      -6.632050      1.989942      1.908643
  N      -6.487157      2.555437      0.725795
  C      -5.244725      2.500902      0.166201
  C      -5.031994      3.147628     -1.076702
  C      -3.792357      3.102287     -1.674450
  C      -2.724103      2.408140     -1.058064
  C      -2.898232      1.773347      0.154694
  C      -4.159097      1.808381      0.800739
  C      -4.149206     -0.387828      7.085072
  C      -5.146904      0.128220      8.118719
  O      -5.717880      1.405893      7.748973
  C      -6.814342      1.352901      6.953625
  O      -7.250510      0.320728      6.478220
  C      -7.441542      2.723085      6.793459
  N      -6.853361      3.712914      7.451082
  C      -7.445462      4.929598      7.404969
  N      -8.589171      5.238278      6.827496
  C      -9.205626      4.238685      6.137167
  C     -10.436006      4.526851      5.493762
  C     -11.069350      3.557359      4.748181
  C     -10.488870      2.273460      4.607623
  C      -9.301355      1.955493      5.234566
  C      -8.638344      2.921208      6.036517
  H      -2.924221      3.942147      7.857208
  H      -4.188973      3.075709      6.957538
  H      -3.107451      5.806943      6.061854
  H      -4.456856      5.578889      7.225617
  H      -8.828125      4.344921      3.266468
  H      -7.844557      6.337364     -0.721518
  H      -5.767814      7.249160     -1.786074
  H      -3.616354      7.217780     -0.533755
  H      -3.496638      6.284461      1.747001
  H      -2.284794     -1.605533      4.866200
  H      -0.635430     -2.014924      4.372926
  H      -2.289161     -2.326018      2.548548
  H      -0.937597     -1.234439      2.127200
  H      -7.624775      2.032783      2.366208
  H      -5.872477      3.680269     -1.521968
  H      -3.627722      3.603938     -2.629236
  H      -1.749445      2.378119     -1.547363
  H      -2.067501      1.239149      0.609781
  H      -4.657283     -0.462612      6.115556
  H      -3.872453     -1.415322      7.394525
  H      -5.952248     -0.608895      8.242957
  H      -4.671084      0.319228      9.089172
  H      -6.920602      5.733934      7.930226
  H     -10.841120      5.533680      5.600104
  H     -12.012735      3.781319      4.247923
  H     -10.991651      1.522340      3.996470
  H      -8.867872      0.963938      5.132746
  N      -1.897196      2.297832      3.474390
  H      -2.263415      3.220726      3.230330
  H      -1.351794      1.928580      2.696541
98
Coordinates from ORCA-job orca E -6652.226624748502
  N      -2.346622      3.240163      5.941424
  Mo     -2.279172      1.367761      5.324274
  N      -2.938538      0.430554      6.949352
  C      -1.987078      0.303460      8.053709
  C      -1.002625      1.461254      8.021873
  N      -0.467561      1.661149      6.634398
  C       0.042110      3.061142      6.454297
  C      -1.082456      3.960341      5.883267
  C       0.590110      0.655597      6.317564
  C       0.427649      0.285389      4.847568
  N      -0.984041      0.028270      4.678119
  H      -0.857544      4.207654      4.837476
  H      -1.137691      4.905336      6.444180
  H       0.891395      3.034186      5.761003
  H       0.415578      3.421581      7.424730
  H       1.036704     -0.596257      4.592948
  H       0.761029      1.120774      4.203807
  H       0.406169     -0.236477      6.929946
  H       1.582742      1.059761      6.567429
  H      -2.488815      0.300942      9.036727
  H      -1.459415     -0.668672      7.972306
  H      -1.518162      2.385157      8.307564
  H      -0.163157      1.304311      8.718522
  C      -3.349270      3.777276      6.849674
  C      -3.904213      5.127630      6.394611
  O      -4.883205      5.009369      5.338850
  C      -4.473214      5.140891      4.065429
  O      -3.306057      5.222714      3.714872
  C      -5.665679      5.211575      3.134294
  N      -6.807193      4.750599      3.625000
  C      -7.908301      4.847085      2.841132
  N      -7.983572      5.379184      1.637697
  C      -6.817419      5.838048      1.103937
  C      -6.847163      6.388115     -0.201516
  C      -5.687793      6.849925     -0.782829
  C      -4.461971      6.789804     -0.077402
  C      -4.398333      6.269514      1.198190
  C      -5.571985      5.770507      1.822029
  C      -1.452710     -1.270685      4.235725
  C      -1.827325     -1.334467      2.755503
  O      -2.774976     -0.348688      2.214041
  C      -3.549576      0.445056      2.924435
  O      -3.707375      0.342708      4.180829
  C      -4.503181      1.251388      2.101341
  N      -5.698026      1.365044      2.670716
  C      -6.658342      1.993762      1.949839
  N      -6.525390      2.547536      0.760514
  C      -5.288849      2.490801      0.189256
  C      -5.087816      3.129393     -1.059569
  C      -3.852242      3.084267     -1.665521
  C      -2.777302      2.398523     -1.052311
  C      -2.940284      1.771042      0.165586
  C      -4.196347      1.806202      0.821110
  C      -4.133357     -0.388297      7.107190
  C      -5.138373      0.134830      8.129919
  O      -5.714571      1.404595      7.741601
  C      -6.812601      1.339693      6.949466
  O      -7.247591      0.300058      6.488364
  C      -7.445480      2.704533      6.777954
  N      -6.873493      3.698350      7.444090
  C      -7.479034      4.908404      7.398142
  N      -8.625948      5.204109      6.820802
  C      -9.225360      4.201590      6.120085
  C     -10.457499      4.476297      5.474811
  C     -11.068450      3.505840      4.711744
  C     -10.462978      2.235744      4.555031
  C      -9.274959      1.929556      5.186887
  C      -8.636245      2.894314      6.009135
  H      -2.922045      3.943446      7.860139
  H      -4.185366      3.075580      6.960298
  H      -3.107103      5.811827      6.073742
  H      -4.462734      5.572388      7.228082
  H      -8.829145      4.442833      3.269612
  H      -7.808402      6.421281     -0.715074
  H      -5.709345      7.269096     -1.789977
  H      -3.554124      7.168855     -0.549064
  H      -3.452940      6.235657      1.732885
  H      -2.297071     -1.606612      4.853418
  H      -0.650008     -2.021175      4.356871
  H      -2.271297     -2.312805      2.522250
  H      -0.941510     -1.186429      2.123852
  H      -7.644300      2.046127      2.419736
  H      -5.932251      3.657193     -1.502140
  H      -3.696052      3.580632     -2.624338
  H      -1.806335      2.369333     -1.548638
  H      -2.104367      1.243687      0.618898
  H      -4.636999     -0.479066      6.136724
  H      -3.850832     -1.409798      7.430858
  H      -5.940855     -0.604016      8.261551
  H      -4.667781      0.340857      9.099955
  H      -6.964232      5.717704      7.925328
  H     -10.880510      5.474465      5.590931
  H     -12.012623      3.719471      4.208754
  H     -10.946999      1.485703      3.927857
  H      -8.823191      0.947588      5.074360
  N      -1.895819      2.293736      3.481211
  H      -2.261390      3.216709      3.234883
  H      -1.343278      1.926632      2.707273
98
Coordinates from ORCA-job orca E -6652.227272377785
  N      -2.342152      3.237606      5.955375
  Mo     -2.279226      1.364632      5.339977
  N      -2.925784      0.434045      6.974830
  C      -1.968866      0.320650      8.075378
  C      -0.979403      1.473734      8.021101
  N      -0.458469      1.658496      6.627877
  C       0.055350      3.051859      6.424443
  C      -1.080703      3.961390      5.891971
  C       0.592978      0.647688      6.308871
  C       0.420243      0.270491      4.842218
  N      -0.993331      0.019578      4.684480
  H      -0.871407      4.230214      4.848015
  H      -1.129960      4.894138      6.473245
  H       0.875676      3.009074      5.698081
  H       0.471766      3.412195      7.377847
  H       1.024288     -0.616022      4.591955
  H       0.755081      1.099409      4.190778
  H       0.410001     -0.239423      6.928390
  H       1.589193      1.049874      6.548928
  H      -2.464563      0.337254      9.061882
  H      -1.445901     -0.655316      8.008679
  H      -1.485953      2.403942      8.303812
  H      -0.133492      1.319600      8.710831
  C      -3.346313      3.777028      6.860170
  C      -3.903319      5.126291      6.406656
  O      -4.879042      5.011946      5.348177
  C      -4.464358      5.151352      4.076279
  O      -3.293683      5.227761      3.734597
  C      -5.650253      5.238448      3.141343
  N      -6.802902      4.804742      3.631573
  C      -7.900275      4.921637      2.845368
  N      -7.962861      5.454475      1.641158
  C      -6.786207      5.883408      1.106512
  C      -6.802781      6.429915     -0.200473
  C      -5.631086      6.854050     -0.785887
  C      -4.406269      6.758124     -0.083689
  C      -4.355385      6.243636      1.195018
  C      -5.542360      5.785345      1.824924
  C      -1.472324     -1.269930      4.228086
  C      -1.850128     -1.312147      2.749311
  O      -2.820435     -0.336649      2.228648
  C      -3.582642      0.456691      2.951714
  O      -3.720254      0.352550      4.211112
  C      -4.545642      1.264871      2.145442
  N      -5.732136      1.383748      2.731380
  C      -6.703006      2.010047      2.022750
  N      -6.589857      2.553510      0.826631
  C      -5.361172      2.496444      0.238039
  C      -5.179308      3.130729     -1.015625
  C      -3.950557      3.091100     -1.636042
  C      -2.864419      2.415245     -1.032448
  C      -3.009422      1.790386      0.189037
  C      -4.257791      1.818618      0.859533
  C      -4.115463     -0.388813      7.143450
  C      -5.123048      0.146428      8.156443
  O      -5.702389      1.407580      7.746067
  C      -6.799221      1.327562      6.954011
  O      -7.232109      0.279008      6.510220
  C      -7.433937      2.685659      6.754881
  N      -6.885427      3.689471      7.426236
  C      -7.502013      4.893161      7.360932
  N      -8.644348      5.171633      6.765505
  C      -9.218433      4.159909      6.056683
  C     -10.441733      4.415884      5.387782
  C     -11.019743      3.437529      4.608804
  C     -10.390289      2.178372      4.460757
  C      -9.212527      1.888521      5.119210
  C      -8.608299      2.860864      5.958537
  H      -2.918603      3.944201      7.870465
  H      -4.181172      3.073594      6.972120
  H      -3.107613      5.815167      6.091795
  H      -4.465647      5.565325      7.240904
  H      -8.829664      4.536481      3.273027
  H      -7.763553      6.488765     -0.712534
  H      -5.642181      7.268867     -1.795088
  H      -3.487892      7.105003     -0.559831
  H      -3.410638      6.183107      1.728418
  H      -2.314528     -1.609881      4.845704
  H      -0.673766     -2.028145      4.333340
  H      -2.275628     -2.294529      2.498706
  H      -0.968914     -1.136218      2.117677
  H      -7.680536      2.066449      2.508692
  H      -6.030918      3.653133     -1.450533
  H      -3.808348      3.585774     -2.597940
  H      -1.898827      2.392101     -1.539566
  H      -2.163569      1.272898      0.635568
  H      -4.618631     -0.499052      6.174729
  H      -3.828136     -1.403532      7.484142
  H      -5.924140     -0.592023      8.299054
  H      -4.654664      0.368533      9.124280
  H      -7.003249      5.711703      7.889144
  H     -10.882781      5.407143      5.495875
  H     -11.956410      3.636935      4.086204
  H     -10.847296      1.423536      3.819170
  H      -8.742928      0.914078      5.013943
  N      -1.903127      2.290032      3.492208
  H      -2.262982      3.215938      3.248844
  H      -1.353199      1.921383      2.717110
98
Coordinates from ORCA-job orca E -6652.227847512259
  N      -2.338508      3.236051      5.969732
  Mo     -2.279738      1.363550      5.355026
  N      -2.913063      0.438552      6.999290
  C      -1.950478      0.337728      8.095954
  C      -0.956410      1.486583      8.022216
  N      -0.448375      1.658454      6.623765
  C       0.066504      3.046140      6.397949
  C      -1.079838      3.964059      5.904392
  C       0.597948      0.644176      6.301327
  C       0.413542      0.259142      4.838385
  N      -1.001371      0.011892      4.691631
  H      -0.885036      4.256932      4.863601
  H      -1.124767      4.883128      6.507714
  H       0.857697      2.989621      5.640918
  H       0.521943      3.406604      7.333803
  H       1.013776     -0.631313      4.591994
  H       0.748763      1.081908      4.179180
  H       0.418788     -0.238481      6.928234
  H       1.597304      1.045937      6.530016
  H      -2.440755      0.371385      9.085137
  H      -1.431608     -0.641509      8.042838
  H      -1.455516      2.421934      8.302210
  H      -0.105037      1.334919      8.706035
  C      -3.345751      3.777439      6.869210
  C      -3.905586      5.124657      6.413366
  O      -4.881042      5.015961      5.353913
  C      -4.460043      5.158794      4.083594
  O      -3.285746      5.225021      3.751032
  C      -5.638036      5.266170      3.142355
  N      -6.803224      4.862593      3.629314
  C      -7.894815      5.003978      2.838679
  N      -7.940614      5.539178      1.634166
  C      -6.751797      5.935932      1.101982
  C      -6.750955      6.481655     -0.205568
  C      -5.565893      6.866805     -0.791277
  C      -4.344995      6.731659     -0.089187
  C      -4.310736      6.220436      1.191502
  C      -5.512202      5.803499      1.823256
  C      -1.486272     -1.271081      4.225182
  C      -1.877595     -1.298965      2.749148
  O      -2.865100     -0.331745      2.244713
  C      -3.612831      0.465447      2.977882
  O      -3.731709      0.362083      4.240193
  C      -4.582828      1.277144      2.186485
  N      -5.757202      1.407726      2.793654
  C      -6.738503      2.036058      2.101518
  N      -6.648030      2.566634      0.897426
  C      -5.430028      2.501569      0.286520
  C      -5.270356      3.127513     -0.974057
  C      -4.051476      3.087699     -1.614157
  C      -2.953641      2.419903     -1.022906
  C      -3.077953      1.800753      0.203923
  C      -4.316025      1.826843      0.893447
  C      -4.097234     -0.389746      7.175811
  C      -5.110063      0.154729      8.177516
  O      -5.690454      1.408684      7.747058
  C      -6.780132      1.315986      6.946981
  O      -7.206201      0.261885      6.509388
  C      -7.420683      2.667027      6.729710
  N      -6.897460      3.678427      7.410056
  C      -7.530097      4.873565      7.334784
  N      -8.671343      5.133120      6.727757
  C      -9.217641      4.114111      6.007013
  C     -10.436033      4.348975      5.321527
  C     -10.978236      3.365624      4.522826
  C     -10.318737      2.122257      4.372672
  C      -9.147901      1.850632      5.051169
  C      -8.580864      2.827694      5.910777
  H      -2.918912      3.947774      7.879631
  H      -4.178230      3.070825      6.982757
  H      -3.110130      5.814919      6.100237
  H      -4.468661      5.561832      7.248400
  H      -8.833542      4.636669      3.262109
  H      -7.709272      6.569911     -0.718352
  H      -5.563678      7.279878     -1.801452
  H      -3.415321      7.045632     -0.566687
  H      -3.368876      6.132083      1.725977
  H      -2.321442     -1.618477      4.848047
  H      -0.686993     -2.031399      4.312572
  H      -2.294203     -2.283262      2.491141
  H      -1.003405     -1.106988      2.112067
  H      -7.705149      2.100921      2.608530
  H      -6.129211      3.647250     -1.398299
  H      -3.925892      3.578195     -2.580665
  H      -1.995354      2.399008     -1.544185
  H      -2.222073      1.292058      0.641677
  H      -4.598043     -0.516899      6.207781
  H      -3.805528     -1.398196      7.531422
  H      -5.910196     -0.583754      8.326307
  H      -4.646862      0.390202      9.144837
  H      -7.048791      5.700053      7.866905
  H     -10.900633      5.329614      5.429912
  H     -11.910197      3.549388      3.985864
  H     -10.747021      1.364937      3.714115
  H      -8.655634      0.887092      4.945539
  N      -1.909754      2.286490      3.504141
  H      -2.263844      3.215098      3.264337
  H      -1.364193      1.915432      2.727032
98
Coordinates from ORCA-job orca E -6652.228364208696
  N      -2.341704      3.235580      5.978025
  Mo     -2.282320      1.364578      5.360033
  N      -2.906451      0.441707      7.009673
  C      -1.942341      0.352120      8.105517
  C      -0.945966      1.498763      8.019249
  N      -0.446005      1.660812      6.617499
  C       0.069674      3.044644      6.375269
  C      -1.086266      3.969790      5.917150
  C       0.597136      0.643066      6.295812
  C       0.407884      0.253242      4.834580
  N      -1.008163      0.010834      4.691482
  H      -0.902249      4.291040      4.882597
  H      -1.130437      4.872979      6.544139
  H       0.834190      2.980560      5.591949
  H       0.558734      3.403514      7.294748
  H       1.004230     -0.640811      4.591673
  H       0.746273      1.071417      4.171087
  H       0.417668     -0.236772      6.926605
  H       1.598221      1.043167      6.519951
  H      -2.431063      0.398235      9.095054
  H      -1.425183     -0.628577      8.063932
  H      -1.440298      2.437107      8.297527
  H      -0.091723      1.348428      8.699788
  C      -3.353255      3.772861      6.875090
  C      -3.913268      5.120747      6.422508
  O      -4.882233      5.017381      5.356558
  C      -4.452310      5.163688      4.089160
  O      -3.275422      5.226653      3.765226
  C      -5.623616      5.284132      3.141329
  N      -6.798958      4.908490      3.626977
  C      -7.884453      5.065731      2.831340
  N      -7.915396      5.595273      1.623815
  C      -6.716832      5.962879      1.092989
  C      -6.700606      6.500639     -0.217908
  C      -5.505718      6.854134     -0.803473
  C      -4.289700      6.694195     -0.098097
  C      -4.269952      6.190699      1.185860
  C      -5.482267      5.807537      1.818331
  C      -1.498484     -1.264984      4.210365
  C      -1.888230     -1.275285      2.734371
  O      -2.890548     -0.316211      2.244448
  C      -3.630884      0.479515      2.986875
  O      -3.740722      0.371061      4.250270
  C      -4.604522      1.295110      2.204987
  N      -5.774495      1.429677      2.820088
  C      -6.760625      2.054738      2.131947
  N      -6.680100      2.575671      0.922611
  C      -5.465985      2.507320      0.303905
  C      -5.316130      3.122503     -0.963084
  C      -4.100854      3.082494     -1.610112
  C      -2.996925      2.424351     -1.019404
  C      -3.112553      1.813581      0.212419
  C      -4.346811      1.839622      0.908302
  C      -4.086227     -0.391117      7.193471
  C      -5.100051      0.158430      8.191569
  O      -5.682852      1.407992      7.751939
  C      -6.776286      1.305088      6.958663
  O      -7.203833      0.245930      6.535181
  C      -7.420953      2.652149      6.730134
  N      -6.909813      3.669168      7.411508
  C      -7.551518      4.858937      7.330500
  N      -8.693099      5.106988      6.719124
  C      -9.225096      4.083104      5.994755
  C     -10.441592      4.306077      5.301835
  C     -10.967318      3.318894      4.497027
  C     -10.293752      2.082897      4.348971
  C      -9.125890      1.821708      5.036596
  C      -8.575592      2.803036      5.901972
  H      -2.929565      3.941202      7.887190
  H      -4.184627      3.064252      6.984046
  H      -3.116594      5.813750      6.118697
  H      -4.481645      5.551699      7.257107
  H      -8.831708      4.719728      3.253786
  H      -7.655541      6.608559     -0.733240
  H      -5.491997      7.261154     -1.815985
  H      -3.351718      6.981761     -0.575976
  H      -3.331856      6.083694      1.723485
  H      -2.334656     -1.617334      4.829496
  H      -0.702104     -2.029258      4.288741
  H      -2.289992     -2.261262      2.459852
  H      -1.016057     -1.060839      2.101666
  H      -7.722712      2.123675      2.646892
  H      -6.179141      3.635451     -1.387060
  H      -3.982953      3.565614     -2.581237
  H      -2.041186      2.403772     -1.545313
  H      -2.251883      1.312456      0.649648
  H      -4.587665     -0.529207      6.227177
  H      -3.789816     -1.395034      7.557815
  H      -5.898962     -0.580152      8.346522
  H      -4.636451      0.401665      9.156693
  H      -7.079878      5.690234      7.863524
  H     -10.917831      5.281282      5.408962
  H     -11.897506      3.493732      3.954058
  H     -10.708659      1.322938      3.684931
  H      -8.623015      0.863348      4.933158
  N      -1.915179      2.290563      3.509657
  H      -2.265126      3.221927      3.273756
  H      -1.371436      1.919728      2.731076
98
Coordinates from ORCA-job orca E -6652.228848176176
  N      -2.348875      3.235717      5.980873
  Mo     -2.284586      1.367632      5.356378
  N      -2.905272      0.443032      7.007755
  C      -1.942438      0.360633      8.104492
  C      -0.944707      1.506742      8.015150
  N      -0.446911      1.665889      6.613345
  C       0.066146      3.048148      6.361692
  C      -1.097327      3.978324      5.938007
  C       0.596551      0.648111      6.292366
  C       0.406198      0.254237      4.832241
  N      -1.009978      0.013324      4.687331
  H      -0.917673      4.337429      4.914670
  H      -1.148644      4.859458      6.595802
  H       0.807901      2.982984      5.556737
  H       0.581016      3.404473      7.267916
  H       1.001388     -0.641659      4.592986
  H       0.747135      1.069268      4.166103
  H       0.418739     -0.230677      6.925354
  H       1.597894      1.048555      6.514441
  H      -2.432087      0.414439      9.093160
  H      -1.425371     -0.620574      8.072354
  H      -1.437309      2.445629      8.294365
  H      -0.091950      1.355141      8.697385
  C      -3.367189      3.764409      6.875249
  C      -3.928864      5.113529      6.427057
  O      -4.899140      5.022446      5.361015
  C      -4.461720      5.171214      4.095811
  O      -3.283422      5.235358      3.778827
  C      -5.627285      5.298744      3.140268
  N      -6.812055      4.950391      3.624846
  C      -7.890458      5.117918      2.821850
  N      -7.905384      5.634569      1.607779
  C      -6.697575      5.975690      1.080195
  C      -6.664317      6.503144     -0.235183
  C      -5.460173      6.829796     -0.817160
  C      -4.250138      6.651702     -0.104707
  C      -4.246360      6.157518      1.182632
  C      -5.469732      5.804771      1.812820
  C      -1.498810     -1.259828      4.195942
  C      -1.892177     -1.262841      2.719844
  O      -2.898030     -0.306019      2.234105
  C      -3.633787      0.491317      2.980039
  O      -3.741231      0.378382      4.243698
  C      -4.600305      1.316094      2.198570
  N      -5.768489      1.458159      2.815545
  C      -6.755934      2.078396      2.125567
  N      -6.680613      2.584357      0.908686
  C      -5.466745      2.508984      0.288948
  C      -5.322768      3.104429     -0.988012
  C      -4.108305      3.063873     -1.636855
  C      -2.998408      2.423877     -1.036481
  C      -3.109870      1.827984      0.203216
  C      -4.344279      1.852354      0.898378
  C      -4.081975     -0.394445      7.193428
  C      -5.094939      0.149806      8.196291
  O      -5.681476      1.401085      7.765338
  C      -6.781285      1.296031      6.981278
  O      -7.211663      0.237667      6.559929
  C      -7.430758      2.642287      6.757123
  N      -6.922372      3.660197      7.439285
  C      -7.566907      4.848497      7.359348
  N      -8.706054      5.095588      6.742524
  C      -9.233151      4.071145      6.015506
  C     -10.446086      4.293529      5.315513
  C     -10.970284      3.304422      4.512559
  C     -10.300680      2.064921      4.375367
  C      -9.136562      1.804309      5.069470
  C      -8.585518      2.790184      5.929158
  H      -2.947798      3.930816      7.889535
  H      -4.194927      3.050730      6.978364
  H      -3.129479      5.804834      6.126390
  H      -4.493969      5.540729      7.265411
  H      -8.845957      4.791751      3.242546
  H      -7.614180      6.626528     -0.756733
  H      -5.434360      7.229853     -1.832279
  H      -3.304243      6.915816     -0.580785
  H      -3.313623      6.036362      1.726685
  H      -2.333265     -1.619214      4.814393
  H      -0.700622     -2.022188      4.268995
  H      -2.291160     -2.248297      2.440000
  H      -1.021298     -1.042934      2.087440
  H      -7.716885      2.149207      2.642623
  H      -6.190515      3.604059     -1.419154
  H      -3.995574      3.532927     -2.615496
  H      -2.041918      2.404303     -1.561263
  H      -2.244408      1.340809      0.646753
  H      -4.585850     -0.532920      6.228216
  H      -3.782183     -1.398066      7.555921
  H      -5.891930     -0.591150      8.349570
  H      -4.628536      0.388569      9.160946
  H      -7.100659      5.679398      7.897504
  H     -10.922854      5.269175      5.418265
  H     -11.898038      3.478858      3.965072
  H     -10.715260      1.301984      3.714359
  H      -8.636227      0.843634      4.973347
  N      -1.911671      2.298598      3.510436
  H      -2.260892      3.231527      3.279916
  H      -1.367624      1.930111      2.730918
98
Coordinates from ORCA-job orca E -6652.229307829136
  N      -2.347829      3.238964      5.992607
  Mo     -2.285909      1.373884      5.361099
  N      -2.896609      0.452791      7.017777
  C      -1.931046      0.379699      8.112503
  C      -0.930514      1.522804      8.009596
  N      -0.442686      1.669830      6.602125
  C       0.072891      3.049506      6.338884
  C      -1.099159      3.988316      5.958341
  C       0.596131      0.646245      6.281966
  C       0.398220      0.246734      4.824080
  N      -1.020511      0.015625      4.684875
  H      -0.932807      4.388955      4.948313
  H      -1.148761      4.844638      6.648239
  H       0.787773      2.985803      5.509927
  H       0.618895      3.400390      7.228521
  H       0.984522     -0.654862      4.585297
  H       0.743187      1.055826      4.152489
  H       0.415094     -0.229963      6.917626
  H       1.599432      1.042584      6.501064
  H      -2.418013      0.441840      9.101682
  H      -1.415190     -0.602178      8.086583
  H      -1.417855      2.464408      8.287577
  H      -0.074117      1.370737      8.686673
  C      -3.371133      3.759851      6.885628
  C      -3.927926      5.113739      6.444459
  O      -4.884304      5.022933      5.365670
  C      -4.436488      5.179721      4.105893
  O      -3.257567      5.252342      3.795366
  C      -5.598722      5.307687      3.142777
  N      -6.788869      4.984209      3.631117
  C      -7.864636      5.162953      2.828490
  N      -7.871428      5.667023      1.609704
  C      -6.658063      5.980938      1.078112
  C      -6.617198      6.496906     -0.241865
  C      -5.409478      6.801554     -0.827458
  C      -4.201239      6.610300     -0.114404
  C      -4.204364      6.125360      1.176020
  C      -5.432540      5.796849      1.810209
  C      -1.517680     -1.249478      4.178440
  C      -1.910236     -1.234195      2.703053
  O      -2.929025     -0.283236      2.233854
  C      -3.653627      0.514210      2.991367
  O      -3.749374      0.396606      4.255330
  C      -4.629771      1.341402      2.222060
  N      -5.793777      1.482156      2.848797
  C      -6.786340      2.099139      2.162938
  N      -6.720248      2.599840      0.943179
  C      -5.511126      2.522542      0.315394
  C      -5.377018      3.107517     -0.967699
  C      -4.167367      3.064447     -1.624603
  C      -3.051303      2.432488     -1.026801
  C      -3.153367      1.846145      0.218072
  C      -4.383231      1.873689      0.920057
  C      -4.066955     -0.392297      7.212714
  C      -5.084406      0.150666      8.213549
  O      -5.682856      1.393200      7.772714
  C      -6.786305      1.272487      6.995569
  O      -7.216747      0.207041      6.593951
  C      -7.439919      2.616872      6.756966
  N      -6.943810      3.637775      7.443298
  C      -7.590242      4.823567      7.351934
  N      -8.716626      5.068584      6.712257
  C      -9.229408      4.041511      5.979793
  C     -10.429298      4.263084      5.257006
  C     -10.944628      3.270424      4.453707
  C     -10.277051      2.027505      4.337157
  C      -9.124717      1.768794      5.050887
  C      -8.583515      2.759165      5.911616
  H      -2.958556      3.918286      7.903798
  H      -4.200607      3.047715      6.977061
  H      -3.125337      5.807773      6.159910
  H      -4.503654      5.532774      7.279247
  H      -8.826001      4.863008      3.254861
  H      -7.565236      6.630977     -0.763718
  H      -5.378682      7.193650     -1.845256
  H      -3.252097      6.856167     -0.593162
  H      -3.273238      5.993383      1.720077
  H      -2.355949     -1.609978      4.791731
  H      -0.724554     -2.016640      4.246939
  H      -2.296859     -2.219426      2.406356
  H      -1.041589     -0.993107      2.075251
  H      -7.743076      2.175199      2.686165
  H      -6.249502      3.600287     -1.396325
  H      -4.063195      3.524684     -2.608086
  H      -2.098182      2.410530     -1.557024
  H      -2.284801      1.362478      0.658957
  H      -4.570353     -0.541285      6.248722
  H      -3.758008     -1.390283      7.582179
  H      -5.873437     -0.596752      8.374019
  H      -4.617263      0.402438      9.174259
  H      -7.136696      5.656140      7.898029
  H     -10.904851      5.240421      5.346151
  H     -11.862559      3.444293      3.890215
  H     -10.683940      1.260489      3.676496
  H      -8.626773      0.806030      4.970410
  N      -1.920664      2.307378      3.516286
  H      -2.264782      3.244296      3.292131
  H      -1.380110      1.940487      2.733608
98
Coordinates from ORCA-job orca E -6652.229779993723
  N      -2.352973      3.238489      6.000561
  Mo     -2.288034      1.376283      5.365171
  N      -2.889794      0.456180      7.026820
  C      -1.919990      0.391019      8.118635
  C      -0.918703      1.533128      8.004370
  N      -0.440591      1.674270      6.593283
  C       0.071031      3.051649      6.316895
  C      -1.108767      3.996010      5.977702
  C       0.597241      0.651099      6.269584
  C       0.392930      0.245576      4.814959
  N      -1.026249      0.015814      4.683185
  H      -0.953992      4.433023      4.980746
  H      -1.158343      4.828057      6.696770
  H       0.758217      2.984636      5.465298
  H       0.647254      3.399991      7.188784
  H       0.976642     -0.658493      4.578746
  H       0.737583      1.050462      4.137932
  H       0.421025     -0.222702      6.909749
  H       1.601180      1.050278      6.481405
  H      -2.403467      0.460797      9.109265
  H      -1.404770     -0.591457      8.098381
  H      -1.402631      2.476454      8.282819
  H      -0.057140      1.382299      8.675177
  C      -3.385726      3.750115      6.888724
  C      -3.944901      5.104927      6.453138
  O      -4.895165      5.018142      5.368716
  C      -4.439012      5.187359      4.113708
  O      -3.257126      5.260095      3.813943
  C      -5.592615      5.326648      3.141349
  N      -6.791190      5.027201      3.624234
  C      -7.859225      5.223170      2.815338
  N      -7.850541      5.724211      1.595310
  C      -6.629106      6.012517      1.068330
  C      -6.572930      6.525461     -0.252064
  C      -5.357205      6.802924     -0.834261
  C      -4.155703      6.583500     -0.118324
  C      -4.173307      6.101255      1.173181
  C      -5.410395      5.804575      1.806063
  C      -1.526559     -1.245584      4.171895
  C      -1.927531     -1.224137      2.698888
  O      -2.954217     -0.277734      2.237512
  C      -3.669213      0.523502      2.999433
  O      -3.755961      0.404387      4.264459
  C      -4.646477      1.355686      2.238972
  N      -5.803567      1.508661      2.876234
  C      -6.798203      2.128790      2.195849
  N      -6.742443      2.615628      0.970050
  C      -5.540629      2.526836      0.330449
  C      -5.416762      3.098607     -0.959746
  C      -4.212284      3.048822     -1.625436
  C      -3.091007      2.424726     -1.029432
  C      -3.183316      1.849400      0.221343
  C      -4.408491      1.881082      0.931759
  C      -4.055805     -0.392715      7.228015
  C      -5.072724      0.148855      8.229378
  O      -5.676461      1.387334      7.783885
  C      -6.781123      1.259674      7.009793
  O      -7.208990      0.190731      6.614257
  C      -7.438806      2.600462      6.763423
  N      -6.953654      3.625402      7.451781
  C      -7.605436      4.808050      7.351129
  N      -8.723954      5.047337      6.695599
  C      -9.224841      4.015999      5.960695
  C     -10.415797      4.231559      5.221559
  C     -10.919882      3.232941      4.418182
  C     -10.250465      1.989362      4.319508
  C      -9.106402      1.736941      5.048532
  C      -8.575311      2.734608      5.907311
  H      -2.981483      3.903256      7.911022
  H      -4.212558      3.033585      6.970086
  H      -3.143624      5.804138      6.177632
  H      -4.527121      5.516371      7.287433
  H      -8.827894      4.941284      3.237017
  H      -7.516132      6.678860     -0.777399
  H      -5.314702      7.192682     -1.852608
  H      -3.199897      6.805166     -0.595703
  H      -3.246938      5.947452      1.719244
  H      -2.360422     -1.610043      4.788248
  H      -0.731963     -2.012378      4.231215
  H      -2.310843     -2.210245      2.400789
  H      -1.062826     -0.976879      2.067432
  H      -7.748082      2.218628      2.729187
  H      -6.292185      3.587965     -1.385890
  H      -4.115817      3.499547     -2.614177
  H      -2.141283      2.400240     -1.565701
  H      -2.310608      1.372247      0.661219
  H      -4.560844     -0.546678      6.265561
  H      -3.741528     -1.388343      7.599765
  H      -5.858942     -0.600541      8.393965
  H      -4.604793      0.405716      9.188562
  H      -7.163603      5.643685      7.902456
  H     -10.894131      5.208558      5.299144
  H     -11.830992      3.401889      3.842171
  H     -10.649415      1.216819      3.660370
  H      -8.606847      0.773966      4.980838
  N      -1.925538      2.312360      3.522409
  H      -2.265697      3.251922      3.304319
  H      -1.389835      1.946604      2.735898
98
Coordinates from ORCA-job orca E -6652.230260505756
  N      -2.356299      3.239541      6.009262
  Mo     -2.290383      1.379662      5.369013
  N      -2.883564      0.459686      7.034297
  C      -1.908531      0.400081      8.122349
  C      -0.907042      1.542111      7.999309
  N      -0.437600      1.679618      6.585260
  C       0.069145      3.054627      6.297787
  C      -1.116508      4.004051      6.002067
  C       0.599759      0.657986      6.257568
  C       0.388511      0.247420      4.805899
  N      -1.031331      0.017876      4.682575
  H      -0.972412      4.479609      5.020947
  H      -1.166164      4.808262      6.752465
  H       0.727987      2.985360      5.424462
  H       0.675459      3.399448      7.151123
  H       0.970404     -0.658309      4.571323
  H       0.731121      1.048888      4.123779
  H       0.428787     -0.213761      6.901794
  H       1.604050      1.060603      6.462215
  H      -2.387583      0.473511      9.115061
  H      -1.392740     -0.582277      8.103558
  H      -1.388021      2.486724      8.278999
  H      -0.040496      1.391691      8.663864
  C      -3.399726      3.742531      6.889679
  C      -3.960982      5.097457      6.457113
  O      -4.905794      5.013890      5.367967
  C      -4.442908      5.198624      4.117738
  O      -3.258131      5.275803      3.828729
  C      -5.587452      5.348045      3.137174
  N      -6.793769      5.071495      3.613838
  C      -7.853329      5.279500      2.796899
  N      -7.829054      5.773149      1.573868
  C      -6.599991      6.037299      1.052207
  C      -6.527741      6.540302     -0.270915
  C      -5.304151      6.791483     -0.848546
  C      -4.110869      6.552089     -0.126029
  C      -4.143853      6.078691      1.168713
  C      -5.389167      5.812042      1.798761
  C      -1.534280     -1.241044      4.168993
  C      -1.940137     -1.216329      2.697711
  O      -2.971830     -0.272871      2.241604
  C      -3.679724      0.532257      3.005648
  O      -3.760620      0.411934      4.271420
  C      -4.655529      1.368872      2.251787
  N      -5.804399      1.535038      2.900481
  C      -6.800636      2.161357      2.228865
  N      -6.756569      2.636264      0.998258
  C      -5.563543      2.535608      0.344668
  C      -5.451957      3.096955     -0.951238
  C      -4.254193      3.039354     -1.628175
  C      -3.127969      2.419051     -1.038183
  C      -3.208493      1.852143      0.217321
  C      -4.427105      1.888970      0.939385
  C      -4.045142     -0.393569      7.237622
  C      -5.063133      0.141065      8.240597
  O      -5.676168      1.374799      7.794456
  C      -6.782068      1.242555      7.023087
  O      -7.205799      0.171215      6.628518
  C      -7.445508      2.579690      6.776773
  N      -6.969420      3.605454      7.470609
  C      -7.624617      4.786378      7.364812
  N      -8.733143      5.025155      6.692378
  C      -9.224979      3.992768      5.952540
  C     -10.405029      4.208078      5.196465
  C     -10.901750      3.206207      4.392143
  C     -10.236156      1.959390      4.311111
  C      -9.101011      1.708483      5.054288
  C      -8.575958      2.710188      5.912261
  H      -3.005596      3.890525      7.916804
  H      -4.223994      3.021697      6.959833
  H      -3.161390      5.801431      6.188776
  H      -4.549159      5.502856      7.290377
  H      -8.828851      5.012992      3.213067
  H      -7.465229      6.706727     -0.802478
  H      -5.249087      7.173952     -1.869102
  H      -3.148729      6.750593     -0.600925
  H      -3.223214      5.908165      1.719360
  H      -2.365382     -1.606767      4.787620
  H      -0.739179     -2.008314      4.222430
  H      -2.321551     -2.203361      2.399961
  H      -1.078340     -0.965775      2.063203
  H      -7.742319      2.265385      2.773671
  H      -6.330547      3.585706     -1.371647
  H      -4.166467      3.482513     -2.621226
  H      -2.183185      2.390897     -1.583032
  H      -2.331701      1.378218      0.652515
  H      -4.550934     -0.548453      6.275597
  H      -3.725665     -1.388422      7.607628
  H      -5.844154     -0.613517      8.406420
  H      -4.596180      0.401983      9.199331
  H      -7.194243      5.621748      7.925669
  H     -10.881745      5.186664      5.263622
  H     -11.804945      3.374320      3.803513
  H     -10.630374      1.183236      3.653323
  H      -8.603515      0.743607      4.997774
  N      -1.930176      2.320199      3.528504
  H      -2.267177      3.262045      3.316794
  H      -1.399079      1.956936      2.737646
98
Coordinates from ORCA-job orca E -6652.230741789343
  N      -2.360631      3.240238      6.017815
  Mo     -2.294188      1.382868      5.371800
  N      -2.877821      0.463485      7.041094
  C      -1.896197      0.408030      8.123950
  C      -0.894770      1.549757      7.992420
  N      -0.434848      1.684676      6.574965
  C       0.065881      3.058249      6.277223
  C      -1.125385      4.011570      6.028773
  C       0.602243      0.664826      6.242553
  C       0.382321      0.250033      4.793769
  N      -1.038347      0.020231      4.679892
  H      -0.992908      4.528890      5.066799
  H      -1.174524      4.783796      6.812619
  H       0.694295      2.988696      5.381824
  H       0.702690      3.398805      7.110351
  H       0.962552     -0.656787      4.559225
  H       0.721257      1.048806      4.106787
  H       0.437101     -0.205217      6.890529
  H       1.606871      1.070785      6.439406
  H      -2.369615      0.483458      9.119239
  H      -1.379710     -0.574040      8.104144
  H      -1.372849      2.495337      8.274033
  H      -0.023006      1.399297      8.650131
  C      -3.414328      3.730686      6.892455
  C      -3.977018      5.087711      6.469700
  O      -4.914294      5.009831      5.373724
  C      -4.444974      5.216172      4.129382
  O      -3.257887      5.302912      3.850691
  C      -5.581583      5.376382      3.142712
  N      -6.793957      5.119407      3.614458
  C      -7.846628      5.336368      2.791132
  N      -7.809717      5.822691      1.565342
  C      -6.574656      6.066478      1.047887
  C      -6.489514      6.558922     -0.278208
  C      -5.259873      6.786560     -0.852855
  C      -4.073704      6.532041     -0.124486
  C      -4.119095      6.069184      1.173906
  C      -5.370433      5.828171      1.801906
  C      -1.544445     -1.236773      4.164831
  C      -1.954867     -1.209222      2.694958
  O      -2.990500     -0.267379      2.244643
  C      -3.691784      0.540442      3.011962
  O      -3.765925      0.418747      4.278348
  C      -4.666643      1.382018      2.265537
  N      -5.807312      1.564604      2.924546
  C      -6.803572      2.197568      2.259472
  N      -6.769329      2.658459      1.023394
  C      -5.585142      2.541280      0.357117
  C      -5.483635      3.088227     -0.945738
  C      -4.292782      3.016435     -1.633435
  C      -3.164326      2.396612     -1.047932
  C      -3.235431      1.842196      0.213754
  C      -4.446975      1.891901      0.947040
  C      -4.036087     -0.391995      7.250036
  C      -5.052255      0.141298      8.254825
  O      -5.672423      1.369670      7.804506
  C      -6.779943      1.229657      7.037421
  O      -7.200469      0.154087      6.650131
  C      -7.447863      2.562301      6.783493
  N      -6.980278      3.592233      7.477232
  C      -7.637174      4.771454      7.358933
  N      -8.733472      5.007821      6.665937
  C      -9.217000      3.970575      5.926984
  C     -10.384378      4.182948      5.151184
  C     -10.876056      3.173038      4.353534
  C     -10.218183      1.920758      4.300452
  C      -9.093326      1.674071      5.060374
  C      -8.571854      2.685120      5.909809
  H      -3.030266      3.866959      7.925171
  H      -4.236940      3.006446      6.946897
  H      -3.179012      5.797753      6.212990
  H      -4.572335      5.483144      7.302947
  H      -8.827430      5.081787      3.202528
  H      -7.422263      6.735063     -0.815008
  H      -5.194577      7.160844     -1.875878
  H      -3.106700      6.710326     -0.597598
  H      -3.203226      5.886639      1.728742
  H      -2.373515     -1.602871      4.785663
  H      -0.749610     -2.004978      4.213389
  H      -2.335480     -2.196725      2.397511
  H      -1.096052     -0.956158      2.057430
  H      -7.737162      2.319271      2.814223
  H      -6.363401      3.579000     -1.361457
  H      -4.211908      3.449062     -2.631770
  H      -2.224830      2.358770     -1.601378
  H      -2.356740      1.368267      0.645517
  H      -4.545115     -0.549145      6.289995
  H      -3.712699     -1.385881      7.619797
  H      -5.829510     -0.616146      8.425965
  H      -4.583955      0.408557      9.211176
  H      -7.218438      5.608638      7.925965
  H     -10.856582      5.164828      5.200375
  H     -11.770171      3.338197      3.750340
  H     -10.609444      1.136990      3.649924
  H      -8.600637      0.705714      5.022720
  N      -1.937077      2.327682      3.532816
  H      -2.271538      3.271750      3.327360
  H      -1.412049      1.966770      2.736613
98
Coordinates from ORCA-job orca E -6652.231224412852
  N      -2.364634      3.242474      6.030219
  Mo     -2.299196      1.388016      5.375570
  N      -2.871804      0.467078      7.047419
  C      -1.883117      0.414024      8.124349
  C      -0.882546      1.556247      7.986190
  N      -0.432435      1.690557      6.564945
  C       0.062018      3.063488      6.258412
  C      -1.133736      4.019686      6.061957
  C       0.604840      0.673127      6.226563
  C       0.375067      0.256340      4.779968
  N      -1.046350      0.025889      4.676267
  H      -1.012945      4.582014      5.123352
  H      -1.181028      4.755255      6.881060
  H       0.656568      2.995569      5.339947
  H       0.730225      3.398392      7.069224
  H       0.953754     -0.650833      4.543059
  H       0.708934      1.053828      4.089194
  H       0.446117     -0.196315      6.876919
  H       1.609680      1.082139      6.415693
  H      -2.350621      0.488580      9.122377
  H      -1.365170     -0.567226      8.100705
  H      -1.358451      2.502026      8.270849
  H      -0.005884      1.405179      8.637081
  C      -3.428932      3.720817      6.897400
  C      -3.991205      5.079230      6.480792
  O      -4.918452      5.004531      5.375969
  C      -4.440774      5.227655      4.137763
  O      -3.251509      5.322969      3.869864
  C      -5.569118      5.395450      3.144044
  N      -6.787227      5.159057      3.611523
  C      -7.833205      5.382804      2.781841
  N      -7.784136      5.859387      1.552537
  C      -6.543291      6.081797      1.038885
  C      -6.445633      6.560819     -0.291208
  C      -5.210403      6.763977     -0.863298
  C      -4.031385      6.498054     -0.127777
  C      -4.088857      6.049086      1.175116
  C      -5.345691      5.832874      1.800571
  C      -1.554820     -1.229208      4.158576
  C      -1.968557     -1.197139      2.689748
  O      -3.007525     -0.255779      2.246573
  C      -3.703329      0.552901      3.018377
  O      -3.771176      0.428267      4.285049
  C      -4.678734      1.398541      2.279383
  N      -5.812208      1.591366      2.947918
  C      -6.810943      2.226888      2.289781
  N      -6.787369      2.677250      1.049511
  C      -5.610544      2.549973      0.372154
  C      -5.520205      3.086104     -0.935900
  C      -4.335538      3.006662     -1.633534
  C      -3.203030      2.389849     -1.053229
  C      -3.263775      1.844644      0.213112
  C      -4.468827      1.901240      0.956385
  C      -4.026658     -0.391661      7.260536
  C      -5.042415      0.139950      8.266875
  O      -5.671222      1.362739      7.813506
  C      -6.780698      1.215080      7.051108
  O      -7.198195      0.135798      6.670498
  C      -7.453091      2.544201      6.791090
  N      -6.993302      3.576892      7.486272
  C      -7.651249      4.754791      7.358513
  N      -8.735414      4.990616      6.646730
  C      -9.211001      3.950500      5.906476
  C     -10.365796      4.162230      5.112335
  C     -10.853441      3.147034      4.318997
  C     -10.204456      1.889556      4.290084
  C      -9.090300      1.644332      5.066028
  C      -8.570913      2.662102      5.908914
  H      -3.056265      3.845549      7.935888
  H      -4.250669      2.994513      6.935099
  H      -3.193115      5.793090      6.235355
  H      -4.594553      5.467561      7.311553
  H      -8.818951      5.142390      3.190195
  H      -7.373661      6.745223     -0.833433
  H      -5.135215      7.127423     -1.889536
  H      -3.059844      6.656649     -0.598645
  H      -3.177791      5.858968      1.735373
  H      -2.382751     -1.596297      4.780371
  H      -0.760556     -1.998275      4.202751
  H      -2.348392     -2.184379      2.390396
  H      -1.112333     -0.940385      2.050460
  H      -7.737659      2.359069      2.853416
  H      -6.402989      3.575960     -1.346480
  H      -4.262516      3.431388     -2.635886
  H      -2.268467      2.346703     -1.614634
  H      -2.381905      1.372704      0.640792
  H      -4.538519     -0.550495      6.302172
  H      -3.699491     -1.384700      7.629331
  H      -5.814816     -0.621410      8.443200
  H      -4.573105      0.414091      9.220697
  H      -7.243030      5.592319      7.932519
  H     -10.832678      5.147320      5.146656
  H     -11.738440      3.311265      3.702247
  H     -10.593378      1.100383      3.644709
  H      -8.603292      0.672660      5.044344
  N      -1.945806      2.339690      3.539053
  H      -2.277229      3.286556      3.341247
  H      -1.426664      1.982714      2.736986
98
Coordinates from ORCA-job orca E -6652.231688906345
  N      -2.368211      3.245671      6.038532
  Mo     -2.306261      1.392750      5.378108
  N      -2.866578      0.471822      7.053591
  C      -1.870419      0.420774      8.123671
  C      -0.870851      1.563210      7.978677
  N      -0.431064      1.695810      6.553217
  C       0.058046      3.068118      6.235571
  C      -1.140399      4.026308      6.090851
  C       0.605317      0.679191      6.209064
  C       0.364372      0.260371      4.764568
  N      -1.057737      0.030321      4.671334
  H      -1.029037      4.630579      5.177067
  H      -1.183497      4.725711      6.942092
  H       0.614242      3.000224      5.293231
  H       0.758318      3.397935      7.020881
  H       0.940752     -0.647500      4.524803
  H       0.693333      1.056588      4.070048
  H       0.452788     -0.189422      6.862009
  H       1.610898      1.089942      6.389477
  H      -2.331660      0.494623      9.124467
  H      -1.351367     -0.559717      8.096091
  H      -1.344269      2.509258      8.266100
  H       0.010142      1.411471      8.623267
  C      -3.441475      3.712909      6.899884
  C      -4.002500      5.073565      6.491480
  O      -4.920035      5.003815      5.378067
  C      -4.434646      5.245176      4.146439
  O      -3.244337      5.353708      3.888488
  C      -5.556334      5.416680      3.146453
  N      -6.779258      5.195539      3.609448
  C      -7.819091      5.423618      2.773645
  N      -7.759345      5.892627      1.541754
  C      -6.513501      6.098762      1.032787
  C      -6.404305      6.567400     -0.300300
  C      -5.164073      6.750742     -0.868698
  C      -3.991582      6.476884     -0.125459
  C      -4.060278      6.039740      1.180845
  C      -5.322211      5.842492      1.801647
  C      -1.570140     -1.223132      4.152719
  C      -1.985457     -1.187526      2.684497
  O      -3.026080     -0.245511      2.247413
  C      -3.717474      0.563260      3.023571
  O      -3.780096      0.436055      4.290503
  C      -4.692555      1.413067      2.288727
  N      -5.821348      1.615771      2.962471
  C      -6.820671      2.252338      2.306633
  N      -6.802509      2.693820      1.062708
  C      -5.629665      2.556691      0.380082
  C      -5.544790      3.082876     -0.932208
  C      -4.363795      2.995706     -1.635402
  C      -3.229973      2.380393     -1.056206
  C      -3.286189      1.843740      0.214104
  C      -4.487557      1.907919      0.962289
  C      -4.018415     -0.389801      7.273872
  C      -5.031895      0.142248      8.283470
  O      -5.669844      1.359562      7.827769
  C      -6.783735      1.201405      7.074189
  O      -7.200296      0.117351      6.706618
  C      -7.460791      2.526656      6.803571
  N      -7.006438      3.565474      7.493426
  C      -7.663930      4.742008      7.351238
  N      -8.737896      4.973925      6.623270
  C      -9.206965      3.927901      5.887264
  C     -10.349797      4.135961      5.075239
  C     -10.833978      3.113270      4.289835
  C     -10.194043      1.851009      4.288019
  C      -9.090678      1.609760      5.080517
  C      -8.573055      2.636749      5.913354
  H      -3.078715      3.824505      7.943393
  H      -4.263139      2.986130      6.921239
  H      -3.203417      5.790249      6.257920
  H      -4.612956      5.454330      7.320183
  H      -8.808833      5.195556      3.179391
  H      -7.327879      6.758702     -0.847720
  H      -5.079919      7.104967     -1.897408
  H      -3.015901      6.620328     -0.592620
  H      -3.153722      5.846406      1.747521
  H      -2.398459     -1.589209      4.774920
  H      -0.778076     -1.994270      4.194880
  H      -2.364703     -2.174012      2.382045
  H      -1.130631     -0.927332      2.045061
  H      -7.743557      2.392047      2.874632
  H      -6.428728      3.572223     -1.341049
  H      -4.294531      3.413246     -2.640995
  H      -2.298270      2.331254     -1.621838
  H      -2.403356      1.372731      0.640760
  H      -4.535115     -0.551724      6.318510
  H      -3.687329     -1.381453      7.642322
  H      -5.799362     -0.622151      8.468060
  H      -4.558848      0.423925      9.233097
  H      -7.262727      5.582800      7.925216
  H     -10.811261      5.124078      5.091825
  H     -11.710074      3.274566      3.659752
  H     -10.580604      1.054875      3.649845
  H      -8.609338      0.635210      5.077456
  N      -1.955999      2.349504      3.543205
  H      -2.283924      3.299153      3.351474
  H      -1.443798      1.994733      2.735571
98
Coordinates from ORCA-job orca E -6652.232125111377
  N      -2.372453      3.248146      6.047603
  Mo     -2.312278      1.397065      5.383100
  N      -2.860167      0.476045      7.062795
  C      -1.857310      0.427644      8.126459
  C      -0.858569      1.570157      7.973150
  N      -0.429729      1.700153      6.544209
  C       0.053511      3.071926      6.214962
  C      -1.147278      4.031292      6.116874
  C       0.605143      0.684212      6.193187
  C       0.353448      0.262701      4.751108
  N      -1.068966      0.033179      4.668159
  H      -1.043474      4.670853      5.226335
  H      -1.186091      4.698959      6.993986
  H       0.571958      3.003659      5.251458
  H       0.782932      3.398501      6.974563
  H       0.927564     -0.646075      4.509183
  H       0.678544      1.057374      4.052814
  H       0.459281     -0.183511      6.848764
  H       1.611687      1.096545      6.364401
  H      -2.312545      0.503568      9.129956
  H      -1.337970     -0.552716      8.098249
  H      -1.329298      2.516802      8.262878
  H       0.026430      1.418491      8.612151
  C      -3.454230      3.707965      6.902361
  C      -4.012828      5.071563      6.500376
  O      -4.922403      5.007772      5.379960
  C      -4.428149      5.260894      4.154146
  O      -3.236394      5.374042      3.906182
  C      -5.542928      5.438884      3.146643
  N      -6.771125      5.240059      3.606379
  C      -7.803934      5.479581      2.765473
  N      -7.732110      5.941042      1.531313
  C      -6.481267      6.123021      1.025666
  C      -6.359597      6.582332     -0.309829
  C      -5.114722      6.739176     -0.875716
  C      -3.949375      6.447570     -0.127673
  C      -4.029721      6.020077      1.181068
  C      -5.297076      5.850887      1.799574
  C      -1.585177     -1.218141      4.148554
  C      -2.008219     -1.178561      2.682372
  O      -3.051734     -0.236494      2.252072
  C      -3.735975      0.573974      3.032486
  O      -3.791156      0.445658      4.299694
  C      -4.710536      1.429853      2.303475
  N      -5.831821      1.644750      2.986210
  C      -6.832262      2.285225      2.335811
  N      -6.822747      2.718380      1.088604
  C      -5.656346      2.568957      0.397206
  C      -5.580039      3.085800     -0.919296
  C      -4.405240      2.989889     -1.631667
  C      -3.268803      2.374737     -1.057026
  C      -3.317550      1.845558      0.216763
  C      -4.513028      1.917886      0.973400
  C      -4.008378     -0.388674      7.290699
  C      -5.020176      0.144402      8.301825
  O      -5.665764      1.356048      7.840584
  C      -6.781350      1.186555      7.091791
  O      -7.197057      0.098048      6.737146
  C      -7.461872      2.507667      6.807021
  N      -7.016239      3.553309      7.492196
  C      -7.676090      4.726744      7.335857
  N      -8.743306      4.950144      6.595526
  C      -9.201957      3.897382      5.862716
  C     -10.335657      4.096816      5.035598
  C     -10.810053      3.066688      4.254189
  C     -10.169801      1.804642      4.271802
  C      -9.075290      1.571849      5.078931
  C      -8.567154      2.607475      5.906874
  H      -3.100896      3.809832      7.950056
  H      -4.275547      2.980539      6.910478
  H      -3.211834      5.789452      6.277206
  H      -4.628838      5.446433      7.327479
  H      -8.798439      5.270252      3.169500
  H      -7.277953      6.787853     -0.860830
  H      -5.021424      7.085470     -1.906318
  H      -2.969857      6.569212     -0.592959
  H      -3.128362      5.815064      1.751665
  H      -2.410534     -1.585582      4.773874
  H      -0.793558     -1.989962      4.184996
  H      -2.388197     -2.164210      2.378337
  H      -1.156161     -0.915819      2.040039
  H      -7.748118      2.436454      2.912103
  H      -6.465585      3.575440     -1.324297
  H      -4.342660      3.400709     -2.640416
  H      -2.341420      2.319569     -1.629115
  H      -2.432813      1.374759      0.639476
  H      -4.528309     -0.555952      6.337878
  H      -3.673065     -1.377849      7.661489
  H      -5.783110     -0.622296      8.494629
  H      -4.543912      0.434294      9.247397
  H      -7.282509      5.572746      7.907541
  H     -10.798926      5.084236      5.038634
  H     -11.679023      3.221547      3.612724
  H     -10.548826      1.002164      3.637085
  H      -8.593342      0.597750      5.090505
  N      -1.965417      2.357207      3.549563
  H      -2.288029      3.309735      3.363661
  H      -1.460411      2.002561      2.737338
98
Coordinates from ORCA-job orca E -6652.232545728080
  N      -2.377453      3.253019      6.051534
  Mo     -2.320543      1.402089      5.385340
  N      -2.854615      0.481521      7.069452
  C      -1.843617      0.432427      8.124788
  C      -0.846399      1.575350      7.964788
  N      -0.428770      1.704835      6.532400
  C       0.047484      3.077858      6.194210
  C      -1.154318      4.036160      6.141138
  C       0.604360      0.690025      6.172310
  C       0.339512      0.266671      4.732672
  N      -1.083151      0.036775      4.662128
  H      -1.055081      4.709857      5.275301
  H      -1.189113      4.671551      7.042857
  H       0.527943      3.012051      5.210959
  H       0.802836      3.400971      6.929077
  H       0.911625     -0.642179      4.486350
  H       0.658568      1.061007      4.031098
  H       0.466686     -0.177483      6.829918
  H       1.611880      1.103991      6.332883
  H      -2.291288      0.507020      9.131801
  H      -1.323862     -0.547516      8.091837
  H      -1.315071      2.521884      8.257830
  H       0.042223      1.423238      8.598510
  C      -3.465237      3.703433      6.903638
  C      -4.020806      5.071440      6.513137
  O      -4.923034      5.017165      5.386329
  C      -4.420972      5.283787      4.166443
  O      -3.228554      5.403122      3.926677
  C      -5.530691      5.468410      3.153498
  N      -6.763038      5.289482      3.610814
  C      -7.789555      5.538198      2.765318
  N      -7.707305      5.991465      1.528709
  C      -6.452323      6.151851      1.026041
  C      -6.319062      6.600082     -0.312506
  C      -5.070150      6.732158     -0.875565
  C      -3.911537      6.427246     -0.121787
  C      -4.002753      6.011034      1.189708
  C      -5.274925      5.867393      1.804805
  C      -1.603934     -1.214788      4.148026
  C      -2.033557     -1.176835      2.683562
  O      -3.074971     -0.231157      2.256140
  C      -3.754504      0.581299      3.038477
  O      -3.805416      0.454140      4.305618
  C      -4.725226      1.443920      2.310876
  N      -5.839299      1.675265      2.999949
  C      -6.836726      2.323510      2.352761
  N      -6.831205      2.749138      1.102650
  C      -5.670678      2.581416      0.405019
  C      -5.598046      3.088415     -0.915537
  C      -4.429457      2.976278     -1.635666
  C      -3.295199      2.353596     -1.064219
  C      -3.341256      1.833023      0.213199
  C      -4.530901      1.922027      0.976994
  C      -4.000383     -0.384381      7.307274
  C      -5.007725      0.152449      8.321705
  O      -5.662126      1.357663      7.854588
  C      -6.781306      1.174318      7.114124
  O      -7.196740      0.080471      6.776836
  C      -7.465972      2.490298      6.812166
  N      -7.027292      3.545272      7.487225
  C      -7.689245      4.714960      7.313740
  N      -8.752070      4.926661      6.563952
  C      -9.201975      3.864574      5.839489
  C     -10.327936      4.052152      4.998768
  C     -10.793660      3.012139      4.225677
  C     -10.152980      1.750746      4.265429
  C      -9.065787      1.529667      5.085534
  C      -8.566261      2.576464      5.904341
  H      -3.119138      3.791456      7.955018
  H      -4.286987      2.976468      6.897563
  H      -3.217324      5.790014      6.301602
  H      -4.641225      5.438542      7.340119
  H      -8.787909      5.346610      3.168641
  H      -7.232348      6.816764     -0.867553
  H      -4.968458      7.068812     -1.908513
  H      -2.928693      6.529165     -0.584715
  H      -3.106418      5.797742      1.765097
  H      -2.427476     -1.579391      4.777608
  H      -0.814209     -1.988382      4.183280
  H      -2.417860     -2.161201      2.381076
  H      -1.182890     -0.916998      2.038187
  H      -7.746836      2.487368      2.934416
  H      -6.481788      3.583170     -1.318265
  H      -4.369942      3.379581     -2.647542
  H      -2.372239      2.285443     -1.641930
  H      -2.458416      1.355958      0.632551
  H      -4.525583     -0.557022      6.358189
  H      -3.661761     -1.371290      7.680431
  H      -5.765667     -0.615768      8.526879
  H      -4.525108      0.452555      9.260791
  H      -7.300786      5.568322      7.877828
  H     -10.793165      5.038557      4.985714
  H     -11.656402      3.158384      3.573932
  H     -10.524995      0.940194      3.636975
  H      -8.582532      0.556698      5.113615
  N      -1.977719      2.365217      3.552195
  H      -2.293558      3.321055      3.371398
  H      -1.479971      2.009893      2.735679
98
Coordinates from ORCA-job orca E -6652.232942336109
  N      -2.382812      3.256397      6.057340
  Mo     -2.326527      1.406809      5.388261
  N      -2.848690      0.485440      7.076296
  C      -1.830307      0.437644      8.124778
  C      -0.834633      1.581242      7.956878
  N      -0.428091      1.709519      6.521862
  C       0.040309      3.082865      6.175211
  C      -1.161985      4.040157      6.165411
  C       0.603488      0.696543      6.153732
  C       0.327923      0.269910      4.717147
  N      -1.094995      0.039708      4.657718
  H      -1.069229      4.747423      5.325504
  H      -1.193207      4.641444      7.090547
  H       0.487366      3.019615      5.176189
  H       0.819197      3.403786      6.886306
  H       0.898376     -0.639411      4.468650
  H       0.642154      1.062801      4.011698
  H       0.473355     -0.169961      6.814181
  H       1.611520      1.113147      6.304722
  H      -2.270880      0.512780      9.135051
  H      -1.310125     -0.542052      8.089274
  H      -1.301593      2.527746      8.252979
  H       0.058426      1.429707      8.584584
  C      -3.478037      3.697866      6.905064
  C      -4.032273      5.069401      6.524020
  O      -4.927347      5.024461      5.391239
  C      -4.417513      5.305235      4.177597
  O      -3.223608      5.430220      3.948400
  C      -5.520032      5.497294      3.157381
  N      -6.756841      5.341584      3.610732
  C      -7.775721      5.601185      2.759287
  N      -7.681240      6.044315      1.519878
  C      -6.422080      6.179801      1.020863
  C      -6.276207      6.615698     -0.320468
  C      -5.023353      6.721331     -0.879851
  C      -3.872974      6.399826     -0.120494
  C      -3.975985      5.994863      1.193739
  C      -5.252598      5.880943      1.806151
  C      -1.620744     -1.211049      4.147708
  C      -2.058174     -1.173705      2.685696
  O      -3.099419     -0.226057      2.261849
  C      -3.772655      0.589901      3.045570
  O      -3.817739      0.464458      4.312990
  C      -4.739520      1.459681      2.322342
  N      -5.845354      1.706487      3.019506
  C      -6.840685      2.363098      2.377492
  N      -6.842355      2.780000      1.124556
  C      -5.690232      2.595724      0.417440
  C      -5.625117      3.092250     -0.907667
  C      -4.463788      2.965833     -1.636844
  C      -3.329206      2.339339     -1.070174
  C      -3.368429      1.827409      0.210930
  C      -4.551168      1.929787      0.984123
  C      -3.991276     -0.382012      7.322561
  C      -4.995115      0.156712      8.338982
  O      -5.657242      1.355339      7.865316
  C      -6.778810      1.161052      7.131291
  O      -7.193434      0.062587      6.808139
  C      -7.466530      2.471933      6.815494
  N      -7.035986      3.533676      7.484933
  C      -7.700990      4.699706      7.297522
  N      -8.758493      4.901646      6.537505
  C      -9.198940      3.832393      5.817681
  C     -10.317135      4.009717      4.964374
  C     -10.772795      2.961658      4.195973
  C     -10.130415      1.701612      4.253927
  C      -9.050187      1.490853      5.085738
  C      -8.560611      2.546496      5.899105
  H      -3.140594      3.775006      7.960190
  H      -4.298713      2.969824      6.885673
  H      -3.228261      5.790765      6.324409
  H      -4.658578      5.427725      7.350626
  H      -8.778654      5.428355      3.159822
  H      -7.183550      6.844126     -0.880539
  H      -4.912277      7.048330     -1.914975
  H      -2.887134      6.479097     -0.581497
  H      -3.085812      5.768177      1.773267
  H      -2.441296     -1.573613      4.782160
  H      -0.832156     -1.986213      4.179472
  H      -2.446027     -2.157535      2.385964
  H      -1.209834     -0.916432      2.035962
  H      -7.743015      2.541792      2.966543
  H      -6.508374      3.590658     -1.306833
  H      -4.409998      3.361293     -2.652160
  H      -2.411393      2.260961     -1.654785
  H      -2.485392      1.346832      0.625829
  H      -4.519761     -0.560236      6.376236
  H      -3.648566     -1.366502      7.698644
  H      -5.748671     -0.612912      8.554423
  H      -4.508007      0.466280      9.272733
  H      -7.319989      5.558887      7.857970
  H     -10.785220      4.994534      4.938162
  H     -11.629340      3.100229      3.534438
  H     -10.494990      0.884569      3.629549
  H      -8.565012      0.519291      5.127397
  N      -1.986556      2.372997      3.556400
  H      -2.297061      3.331170      3.380454
  H      -1.495795      2.016749      2.735947
98
Coordinates from ORCA-job orca E -6652.233326383021
  N      -2.387537      3.263175      6.064406
  Mo     -2.335437      1.414126      5.391230
  N      -2.842461      0.489675      7.082144
  C      -1.813640      0.437518      8.120373
  C      -0.820103      1.582215      7.947746
  N      -0.426082      1.714830      6.509578
  C       0.032979      3.090781      6.160245
  C      -1.168128      4.044545      6.195922
  C       0.603666      0.705491      6.128306
  C       0.312515      0.278562      4.694672
  N      -1.110682      0.046538      4.650653
  H      -1.080772      4.787698      5.386395
  H      -1.195253      4.605854      7.146383
  H       0.447530      3.035074      5.146752
  H       0.832612      3.407914      6.849722
  H       0.881460     -0.629744      4.439221
  H       0.617590      1.072229      3.986246
  H       0.484105     -0.161717      6.789897
  H       1.612090      1.125161      6.267432
  H      -2.244289      0.506722      9.135311
  H      -1.293020     -0.541501      8.074260
  H      -1.285918      2.527034      8.250767
  H       0.077935      1.429261      8.567947
  C      -3.489605      3.694270      6.908097
  C      -4.041004      5.069639      6.537316
  O      -4.926706      5.034169      5.396942
  C      -4.409038      5.328819      4.189829
  O      -3.214217      5.462709      3.970528
  C      -5.505083      5.525326      3.163458
  N      -6.745272      5.391518      3.613921
  C      -7.757688      5.658367      2.756841
  N      -7.652774      6.089269      1.514000
  C      -6.390139      6.201585      1.017918
  C      -6.233098      6.622431     -0.326977
  C      -4.976857      6.703159     -0.882830
  C      -3.834117      6.370565     -0.116832
  C      -3.947777      5.979798      1.200876
  C      -5.227891      5.892736      1.809856
  C      -1.641491     -1.205682      4.150444
  C      -2.087844     -1.173306      2.690955
  O      -3.123858     -0.219065      2.269077
  C      -3.792922      0.599491      3.053664
  O      -3.833370      0.476821      4.320829
  C      -4.755608      1.475683      2.333371
  N      -5.854105      1.736360      3.037008
  C      -6.846928      2.400827      2.399626
  N      -6.853584      2.811841      1.144839
  C      -5.708975      2.612014      0.429756
  C      -5.649397      3.100016     -0.898884
  C      -4.494800      2.958818     -1.635873
  C      -3.361804      2.325354     -1.074011
  C      -3.396123      1.820545      0.210028
  C      -4.572076      1.937817      0.991511
  C      -3.982765     -0.378283      7.337717
  C      -4.982446      0.164863      8.355992
  O      -5.653127      1.355750      7.874658
  C      -6.776906      1.149557      7.147363
  O      -7.190525      0.046114      6.840122
  C      -7.467102      2.454906      6.815303
  N      -7.044489      3.524330      7.477280
  C      -7.712035      4.686397      7.273910
  N      -8.764128      4.877577      6.503740
  C      -9.195601      3.800174      5.790589
  C     -10.306627      3.965683      4.925735
  C     -10.753571      2.908101      4.165243
  C     -10.109851      1.649631      4.243094
  C      -9.035967      1.450555      5.085885
  C      -8.555169      2.516561      5.890783
  H      -3.161602      3.757171      7.967254
  H      -4.310410      2.966840      6.872591
  H      -3.235747      5.793092      6.351072
  H      -4.674246      5.419235      7.362371
  H      -8.764300      5.504363      3.155885
  H      -7.135031      6.858928     -0.892413
  H      -4.857258      7.018201     -1.920713
  H      -2.845815      6.429626     -0.575591
  H      -3.063274      5.744554      1.785673
  H      -2.459061     -1.563192      4.791642
  H      -0.854733     -1.982803      4.181325
  H      -2.484512     -2.155656      2.397974
  H      -1.241731     -0.924891      2.035049
  H      -7.742796      2.591725      2.994346
  H      -6.531055      3.603852     -1.294703
  H      -4.445068      3.347866     -2.653880
  H      -2.449113      2.235374     -1.664954
  H      -2.514430      1.333662      0.620461
  H      -4.515527     -0.561996      6.394770
  H      -3.636807     -1.360501      7.716699
  H      -5.731198     -0.605764      8.584214
  H      -4.489793      0.486243      9.282764
  H      -7.338105      5.551956      7.829088
  H     -10.776904      4.948945      4.884563
  H     -11.604329      3.037909      3.494555
  H     -10.467916      0.825121      3.624852
  H      -8.549231      0.480532      5.142799
  N      -2.000948      2.385802      3.560876
  H      -2.304761      3.347142      3.391085
  H      -1.518341      2.029420      2.735438
98
Coordinates from ORCA-job orca E -6652.233675777370
  N      -2.389320      3.270668      6.068103
  Mo     -2.343646      1.421262      5.394090
  N      -2.835989      0.495407      7.089329
  C      -1.796383      0.440183      8.116932
  C      -0.804120      1.584939      7.937290
  N      -0.423600      1.720018      6.495781
  C       0.028159      3.096750      6.141139
  C      -1.169869      4.048635      6.217614
  C       0.602682      0.712293      6.102752
  C       0.295569      0.282458      4.673189
  N      -1.128110      0.051066      4.644954
  H      -1.087965      4.822182      5.436354
  H      -1.190991      4.572774      7.189430
  H       0.413011      3.044777      5.115844
  H       0.847327      3.411498      6.808737
  H       0.861455     -0.626545      4.413396
  H       0.592790      1.074442      3.959706
  H       0.493136     -0.153980      6.767386
  H       1.611933      1.134130      6.228907
  H      -2.216501      0.506192      9.136507
  H      -1.276591     -0.538855      8.062131
  H      -1.267644      2.528384      8.247645
  H       0.099606      1.430507      8.548833
  C      -3.496238      3.692744      6.910062
  C      -4.047120      5.071132      6.551150
  O      -4.925054      5.045549      5.404996
  C      -4.401594      5.356308      4.204780
  O      -3.206209      5.500882      3.994892
  C      -5.491992      5.557805      3.173987
  N      -6.734889      5.445432      3.622396
  C      -7.741407      5.721558      2.761001
  N      -7.627018      6.142716      1.515610
  C      -6.361635      6.232384      1.021565
  C      -6.194735      6.642349     -0.325285
  C      -4.935846      6.699340     -0.878382
  C      -3.800608      6.351219     -0.108309
  C      -3.923755      5.970465      1.211561
  C      -5.206258      5.910320      1.818354
  C      -1.667090     -1.201941      4.156233
  C      -2.123649     -1.175742      2.699913
  O      -3.154870     -0.215572      2.279800
  C      -3.817706      0.607595      3.064550
  O      -3.851441      0.490089      4.332229
  C      -4.775152      1.490248      2.346281
  N      -5.866243      1.768222      3.055132
  C      -6.854541      2.441701      2.420150
  N      -6.864748      2.843824      1.162617
  C      -5.727929      2.625945      0.440871
  C      -5.671809      3.103715     -0.891618
  C      -4.523229      2.945383     -1.634484
  C      -3.393165      2.305150     -1.074955
  C      -3.424456      1.809489      0.212729
  C      -4.594582      1.943079      1.000447
  C      -3.973688     -0.372911      7.355626
  C      -4.969409      0.175469      8.374726
  O      -5.648329      1.357570      7.883633
  C      -6.774901      1.138346      7.164760
  O      -7.187908      0.029236      6.877152
  C      -7.467271      2.436694      6.812830
  N      -7.053417      3.515760      7.464527
  C      -7.722904      4.673074      7.239746
  N      -8.767336      4.851211      6.456129
  C      -9.189116      3.763351      5.752933
  C     -10.290529      3.914413      4.873466
  C     -10.728276      2.844469      4.124761
  C     -10.084208      1.588026      4.228716
  C      -9.018392      1.403414      5.084915
  C      -8.547317      2.482429      5.878131
  H      -3.174843      3.743118      7.971949
  H      -4.316849      2.965703      6.861665
  H      -3.242688      5.798831      6.378557
  H      -4.687049      5.409642      7.375761
  H      -8.751276      5.586099      3.158472
  H      -7.091386      6.889381     -0.894622
  H      -4.808497      7.006242     -1.917802
  H      -2.810750      6.390320     -0.565873
  H      -3.044997      5.722711      1.800186
  H      -2.481417     -1.551997      4.805543
  H      -0.883501     -1.982446      4.186114
  H      -2.529289     -2.157027      2.415613
  H      -1.280598     -0.937313      2.036474
  H      -7.744295      2.647633      3.018806
  H      -6.550296      3.614371     -1.285704
  H      -4.475806      3.326770     -2.655528
  H      -2.484743      2.202582     -1.670462
  H      -2.544951      1.317089      0.621198
  H      -4.510402     -0.564129      6.416314
  H      -3.623801     -1.351958      7.739132
  H      -5.713526     -0.595589      8.616198
  H      -4.471865      0.509565      9.294385
  H      -7.357189      5.547006      7.787119
  H     -10.761926      4.896071      4.812084
  H     -11.571851      2.963037      3.443007
  H     -10.435223      0.753902      3.619388
  H      -8.530841      0.435162      5.161473
  N      -2.014099      2.395622      3.564310
  H      -2.310885      3.359939      3.399068
  H      -1.541472      2.036545      2.734199
98
Coordinates from ORCA-job orca E -6652.233987646763
  N      -2.389307      3.280121      6.076890
  Mo     -2.352378      1.431513      5.398746
  N      -2.829685      0.500092      7.095802
  C      -1.779000      0.436865      8.111444
  C      -0.788174      1.582074      7.929109
  N      -0.420560      1.724945      6.484810
  C       0.025246      3.103908      6.130933
  C      -1.169174      4.053427      6.243436
  C       0.602289      0.719924      6.076547
  C       0.277780      0.291094      4.650266
  N      -1.146068      0.060242      4.638341
  H      -1.090285      4.852372      5.487956
  H      -1.184581      4.544940      7.232802
  H       0.385137      3.058294      5.096294
  H       0.859588      3.414739      6.781382
  H       0.840266     -0.617853      4.382984
  H       0.566174      1.083414      3.933678
  H       0.504319     -0.147465      6.741579
  H       1.612211      1.143699      6.189690
  H      -2.188274      0.495434      9.135896
  H      -1.260576     -0.542075      8.043403
  H      -1.249833      2.522961      8.249502
  H       0.120796      1.424258      8.531837
  C      -3.501307      3.695393      6.914948
  C      -4.049854      5.076302      6.563326
  O      -4.918626      5.056998      5.410174
  C      -4.388051      5.376290      4.215532
  O      -3.191792      5.524578      4.013350
  C      -5.472901      5.583522      3.180273
  N      -6.717848      5.496900      3.628491
  C      -7.718772      5.783401      2.763971
  N      -7.595862      6.192293      1.515436
  C      -6.328604      6.254815      1.021578
  C      -6.153242      6.651220     -0.328065
  C      -4.892963      6.680722     -0.880373
  C      -3.764972      6.316650     -0.107072
  C      -3.896198      5.948405      1.215523
  C      -5.179852      5.918254      1.821841
  C      -1.691977     -1.193985      4.161374
  C      -2.162557     -1.173781      2.708998
  O      -3.186615     -0.204944      2.291145
  C      -3.843291      0.621903      3.076945
  O      -3.870470      0.508214      4.344603
  C      -4.796217      1.511431      2.361609
  N      -5.880260      1.802751      3.076074
  C      -6.866145      2.482658      2.444549
  N      -6.880995      2.878302      1.185009
  C      -5.751134      2.646338      0.456851
  C      -5.699854      3.115735     -0.878659
  C      -4.557057      2.944484     -1.627676
  C      -3.428419      2.299189     -1.071488
  C      -3.455708      1.810441      0.218980
  C      -4.619920      1.956975      1.012860
  C      -3.965314     -0.368419      7.371027
  C      -4.957105      0.185278      8.391269
  O      -5.644450      1.358820      7.891449
  C      -6.773038      1.125988      7.180274
  O      -7.184371      0.011489      6.911535
  C      -7.468490      2.416958      6.808218
  N      -7.062663      3.506129      7.448097
  C      -7.733825      4.658226      7.201685
  N      -8.770768      4.822800      6.405475
  C      -9.183570      3.724203      5.713734
  C     -10.275399      3.860417      4.820130
  C     -10.705219      2.778046      4.084815
  C     -10.062215      1.523744      4.216084
  C      -9.004571      1.353914      5.085300
  C      -8.541562      2.446237      5.864864
  H      -3.187545      3.735201      7.979567
  H      -4.322653      2.969735      6.854288
  H      -3.244895      5.806146      6.402720
  H      -4.696642      5.407705      7.385431
  H      -8.731047      5.671117      3.162098
  H      -7.044679      6.910095     -0.900253
  H      -4.759018      6.977457     -1.921877
  H      -2.774528      6.333294     -0.564652
  H      -3.022845      5.688647      1.807088
  H      -2.501125     -1.538418      4.820123
  H      -0.910276     -1.976430      4.188204
  H      -2.581040     -2.152790      2.435669
  H      -1.323572     -0.948812      2.035898
  H      -7.749559      2.701098      3.047812
  H      -6.576788      3.630789     -1.270398
  H      -4.513192      3.319610     -2.651167
  H      -2.524233      2.186917     -1.671625
  H      -2.577408      1.313882      0.624935
  H      -4.506100     -0.565507      6.435184
  H      -3.612408     -1.344880      7.757849
  H      -5.696334     -0.586362      8.645373
  H      -4.454644      0.531469      9.303769
  H      -7.375542      5.540686      7.740055
  H     -10.747097      4.840352      4.737850
  H     -11.541733      2.885095      3.392590
  H     -10.407190      0.679738      3.617062
  H      -8.517108      0.387585      5.182149
  N      -2.028409      2.411667      3.571542
  H      -2.317019      3.379497      3.412914
  H      -1.566597      2.051214      2.735818
98
Coordinates from ORCA-job orca E -6652.234280952181
  N      -2.384243      3.289850      6.080634
  Mo     -2.358134      1.440318      5.403243
  N      -2.822143      0.506921      7.103897
  C      -1.760590      0.437215      8.107436
  C      -0.770365      1.581646      7.919483
  N      -0.415450      1.728464      6.472509
  C       0.027385      3.107886      6.116764
  C      -1.162119      4.057271      6.258759
  C       0.602294      0.723177      6.051922
  C       0.260313      0.292067      4.630052
  N      -1.164119      0.065198      4.634512
  H      -1.084844      4.875110      5.523776
  H      -1.170721      4.523447      7.260920
  H       0.364676      3.064969      5.074365
  H       0.875931      3.415126      6.750395
  H       0.817403     -0.618991      4.358605
  H       0.541953      1.081850      3.908130
  H       0.514614     -0.143343      6.719604
  H       1.613439      1.147477      6.151243
  H      -2.158583      0.491638      9.136658
  H      -1.244718     -0.542305      8.028887
  H      -1.229091      2.521265      8.247490
  H       0.143676      1.421415      8.513850
  C      -3.498488      3.698419      6.918775
  C      -4.047816      5.081483      6.577744
  O      -4.909743      5.071800      5.419665
  C      -4.374492      5.407327      4.231835
  O      -3.177979      5.563087      4.036858
  C      -5.455074      5.621799      3.193916
  N      -6.701272      5.558214      3.642298
  C      -7.697360      5.855005      2.775657
  N      -7.567404      6.253621      1.524491
  C      -6.298953      6.292518      1.030686
  C      -6.116496      6.678225     -0.320918
  C      -4.855386      6.684213     -0.872468
  C      -3.733863      6.305174     -0.096845
  C      -3.871906      5.946432      1.227592
  C      -5.156129      5.942164      1.833511
  C      -1.721290     -1.189841      4.173221
  C      -2.205630     -1.178367      2.725271
  O      -3.222706     -0.201635      2.307949
  C      -3.871630      0.631850      3.092694
  O      -3.889976      0.527053      4.361077
  C      -4.818135      1.528673      2.378386
  N      -5.890956      1.841803      3.100745
  C      -6.871473      2.533450      2.474022
  N      -6.892108      2.920335      1.211854
  C      -5.773146      2.665584      0.474664
  C      -5.727631      3.124482     -0.864495
  C      -4.594431      2.931066     -1.622830
  C      -3.470014      2.273897     -1.072314
  C      -3.492301      1.794824      0.221994
  C      -4.647036      1.963201      1.025222
  C      -3.956104     -0.360490      7.389960
  C      -4.944750      0.203006      8.407712
  O      -5.640253      1.364860      7.892131
  C      -6.771387      1.114357      7.191154
  O      -7.181490     -0.006646      6.948444
  C      -7.470384      2.395147      6.792899
  N      -7.073439      3.497051      7.416341
  C      -7.746837      4.642010      7.143574
  N      -8.776533      4.788610      6.334654
  C      -9.179770      3.676229      5.659313
  C     -10.262771      3.792795      4.752361
  C     -10.684531      2.694867      4.035572
  C     -10.040929      1.444609      4.198088
  C      -8.990491      1.294285      5.079524
  C      -8.536238      2.402997      5.840928
  H      -3.188380      3.728692      7.984848
  H      -4.320123      2.973318      6.849233
  H      -3.244329      5.815708      6.430071
  H      -4.700701      5.401872      7.399517
  H      -8.711475      5.762118      3.174190
  H      -7.003145      6.947992     -0.895487
  H      -4.715830      6.973182     -1.915414
  H      -2.743361      6.302471     -0.554579
  H      -3.003544      5.675263      1.821650
  H      -2.526228     -1.523818      4.842434
  H      -0.944302     -1.977018      4.199389
  H      -2.636402     -2.155559      2.464649
  H      -1.371075     -0.967871      2.042151
  H      -7.745203      2.771627      3.083490
  H      -6.600368      3.649915     -1.251943
  H      -4.554780      3.298054     -2.649443
  H      -2.572878      2.144674     -1.679587
  H      -2.617380      1.289019      0.623606
  H      -4.499817     -0.567350      6.457809
  H      -3.600861     -1.332836      7.784516
  H      -5.678899     -0.567902      8.677984
  H      -4.438216      0.566116      9.311378
  H      -7.396402      5.535360      7.668909
  H     -10.735529      4.769826      4.645662
  H     -11.514672      2.786532      3.333550
  H     -10.379641      0.588143      3.613349
  H      -8.502380      0.331032      5.200061
  N      -2.037954      2.422132      3.576859
  H      -2.317053      3.393192      3.421967
  H      -1.588247      2.056903      2.736538
98
Coordinates from ORCA-job orca E -6652.234543641313
  N      -2.379682      3.299669      6.092018
  Mo     -2.363564      1.451947      5.409661
  N      -2.815078      0.511160      7.110606
  C      -1.744211      0.433288      8.103274
  C      -0.755180      1.578326      7.914310
  N      -0.410808      1.733127      6.465796
  C       0.029691      3.113937      6.113735
  C      -1.156537      4.062866      6.278085
  C       0.603015      0.729513      6.031368
  C       0.245489      0.299697      4.612604
  N      -1.179114      0.075778      4.630349
  H      -1.080412      4.893745      5.557594
  H      -1.160392      4.512230      7.288280
  H       0.351367      3.076321      5.066156
  H       0.887604      3.416674      6.736807
  H       0.797973     -0.612471      4.335439
  H       0.521407      1.089143      3.888204
  H       0.525991     -0.138074      6.699017
  H       1.614733      1.155042      6.118814
  H      -2.132722      0.480870      9.136584
  H      -1.230012     -0.546133      8.013034
  H      -1.212208      2.515858      8.250656
  H       0.163099      1.415246      8.501333
  C      -3.497089      3.704992      6.926869
  C      -4.045097      5.089693      6.590357
  O      -4.899790      5.086254      5.427029
  C      -4.358809      5.428551      4.243876
  O      -3.161256      5.581465      4.053355
  C      -5.435562      5.655486      3.204738
  N      -6.681750      5.625370      3.656376
  C      -7.672959      5.934519      2.788715
  N      -7.536791      6.316747      1.533090
  C      -6.268679      6.322133      1.036533
  C      -6.080332      6.689762     -0.319193
  C      -4.820541      6.661234     -0.873136
  C      -3.706310      6.263819     -0.096085
  C      -3.849773      5.921864      1.232113
  C      -5.132306      5.954353      1.840656
  C      -1.744139     -1.179731      4.180596
  C      -2.245778     -1.173969      2.737966
  O      -3.256970     -0.189909      2.323143
  C      -3.898262      0.648666      3.108472
  O      -3.908199      0.549135      4.377037
  C      -4.839730      1.552679      2.397336
  N      -5.900717      1.885894      3.128559
  C      -6.877487      2.587305      2.507446
  N      -6.907176      2.963616      1.242150
  C      -5.799883      2.687331      0.495007
  C      -5.763103      3.133833     -0.848499
  C      -4.640169      2.920773     -1.616919
  C      -3.517497      2.255984     -1.072215
  C      -3.532080      1.787880      0.226305
  C      -4.676640      1.975736      1.039540
  C      -3.946692     -0.357455      7.402609
  C      -4.935178      0.210282      8.418135
  O      -5.637195      1.363566      7.892042
  C      -6.766959      1.099238      7.193975
  O      -7.171874     -0.026458      6.964550
  C      -7.471709      2.371329      6.778915
  N      -7.085876      3.482012      7.393917
  C      -7.763074      4.620345      7.102880
  N      -8.784596      4.753001      6.281468
  C      -9.175672      3.631317      5.614284
  C     -10.247664      3.733454      4.692555
  C     -10.657719      2.625247      3.984796
  C     -10.012053      1.379267      4.170175
  C      -8.971076      1.243421      5.064967
  C      -8.529006      2.363016      5.817514
  H      -3.191783      3.729771      7.994509
  H      -4.319437      2.980900      6.850255
  H      -3.241321      5.825551      6.452457
  H      -4.703743      5.404428      7.409841
  H      -8.687858      5.869121      3.190862
  H      -6.961592      6.973709     -0.895183
  H      -4.676533      6.936481     -1.919170
  H      -2.717373      6.233053     -0.556122
  H      -2.986655      5.637046      1.827582
  H      -2.542139     -1.508888      4.860492
  H      -0.968803     -1.968663      4.201348
  H      -2.689259     -2.148822      2.490260
  H      -1.417215     -0.977073      2.043671
  H      -7.739937      2.845467      3.124544
  H      -6.633601      3.666005     -1.231593
  H      -4.607224      3.278304     -2.647090
  H      -2.627874      2.111932     -1.687125
  H      -2.658644      1.276249      0.623764
  H      -4.491638     -0.570677      6.472514
  H      -3.588829     -1.326834      7.801695
  H      -5.665039     -0.561353      8.697656
  H      -4.427531      0.584688      9.316564
  H      -7.422335      5.521116      7.621809
  H     -10.722369      4.707359      4.567891
  H     -11.479716      2.705466      3.271908
  H     -10.341908      0.514400      3.592804
  H      -8.481409      0.283268      5.202960
  N      -2.047401      2.439526      3.587267
  H      -2.317665      3.414071      3.438715
  H      -1.611740      2.071603      2.740596
98
Coordinates from ORCA-job orca E -6652.234809619057
  N      -2.375598      3.308170      6.102894
  Mo     -2.366886      1.462199      5.415349
  N      -2.807213      0.513060      7.115625
  C      -1.727486      0.427179      8.097681
  C      -0.741157      1.574283      7.909075
  N      -0.406488      1.737933      6.459315
  C       0.031735      3.120955      6.113685
  C      -1.152608      4.068429      6.296007
  C       0.605164      0.736868      6.012725
  C       0.233833      0.307345      4.596989
  N      -1.191037      0.086528      4.626434
  H      -1.077893      4.909703      5.587175
  H      -1.153481      4.504795      7.312168
  H       0.341612      3.090783      5.062175
  H       0.896701      3.418637      6.729287
  H       0.781859     -0.606122      4.315355
  H       0.504669      1.096085      3.870064
  H       0.539044     -0.131553      6.680576
  H       1.616658      1.164911      6.089391
  H      -2.106852      0.466201      9.134830
  H      -1.213675     -0.551173      7.994675
  H      -1.197890      2.509196      8.253108
  H       0.181184      1.409724      8.489298
  C      -3.496092      3.706404      6.935948
  C      -4.048024      5.091096      6.604824
  O      -4.893754      5.094943      5.434887
  C      -4.346598      5.454625      4.259561
  O      -3.148461      5.612308      4.076925
  C      -5.417904      5.693223      3.217089
  N      -6.663954      5.697424      3.669694
  C      -7.648880      6.016994      2.798834
  N      -7.505561      6.379640      1.538249
  C      -6.237815      6.352212      1.041513
  C      -6.042466      6.700094     -0.318412
  C      -4.783639      6.640362     -0.871948
  C      -3.677244      6.230404     -0.090186
  C      -3.827354      5.906460      1.241707
  C      -5.108865      5.971037      1.849920
  C      -1.765075     -1.169687      4.189981
  C      -2.282223     -1.170735      2.752655
  O      -3.289695     -0.181503      2.339974
  C      -3.924559      0.662485      3.124617
  O      -3.923850      0.571692      4.393619
  C      -4.861960      1.572658      2.417047
  N      -5.907911      1.927832      3.160091
  C      -6.881982      2.639522      2.547556
  N      -6.924547      3.005122      1.279304
  C      -5.832217      2.705544      0.518890
  C      -5.808736      3.138980     -0.829147
  C      -4.700158      2.903300     -1.611776
  C      -3.578729      2.228544     -1.077039
  C      -3.580934      1.772416      0.225950
  C      -4.711215      1.982738      1.053602
  C      -3.937022     -0.355640      7.414518
  C      -4.924683      0.220202      8.426207
  O      -5.630836      1.364830      7.887109
  C      -6.759767      1.086602      7.193337
  O      -7.160153     -0.043649      6.978728
  C      -7.469955      2.349729      6.761600
  N      -7.097112      3.468183      7.370603
  C      -7.778942      4.599499      7.063297
  N      -8.791645      4.718611      6.228947
  C      -9.168439      3.588560      5.567284
  C     -10.228436      3.676817      4.630138
  C     -10.623268      2.559926      3.927241
  C      -9.973875      1.319024      4.132921
  C      -8.944153      1.196765      5.042401
  C      -8.517505      2.325674      5.790074
  H      -3.194800      3.726875      8.004976
  H      -4.316769      2.980587      6.852636
  H      -3.246687      5.831880      6.479405
  H      -4.715001      5.395543      7.421721
  H      -8.664412      5.980948      3.203191
  H      -6.917853      6.994694     -0.898020
  H      -4.634262      6.900742     -1.921033
  H      -2.689188      6.175104     -0.549824
  H      -2.969572      5.613344      1.840713
  H      -2.557214     -1.492027      4.880169
  H      -0.992717     -1.961594      4.207184
  H      -2.735540     -2.144160      2.517353
  H      -1.459920     -0.985001      2.048127
  H      -7.730525      2.919316      3.174616
  H      -6.677109      3.679945     -1.204645
  H      -4.677446      3.250782     -2.645677
  H      -2.699921      2.066990     -1.703070
  H      -2.708739      1.252957      0.615802
  H      -4.483376     -0.576449      6.486888
  H      -3.577687     -1.321620      7.820114
  H      -5.651577     -0.550051      8.717120
  H      -4.415188      0.607232      9.318169
  H      -7.449665      5.506578      7.578557
  H     -10.705595      4.647245      4.489140
  H     -11.435456      2.629402      3.202099
  H     -10.292116      0.446970      3.559843
  H      -8.451829      0.240286      5.195975
  N      -2.052867      2.456183      3.598204
  H      -2.314326      3.433701      3.455703
  H      -1.629982      2.086204      2.745755
98
Coordinates from ORCA-job orca E -6652.235051271990
  N      -2.369678      3.316657      6.117133
  Mo     -2.368360      1.474091      5.421800
  N      -2.800566      0.514683      7.119612
  C      -1.713824      0.421200      8.093222
  C      -0.729758      1.570533      7.907615
  N      -0.401594      1.743619      6.457361
  C       0.036013      3.128547      6.120058
  C      -1.147256      4.075410      6.313733
  C       0.607915      0.745112      5.999220
  C       0.225507      0.318037      4.585332
  N      -1.199369      0.100168      4.622960
  H      -1.073695      4.922102      5.610828
  H      -1.146476      4.505870      7.332479
  H       0.339950      3.105982      5.066546
  H       0.904690      3.420767      6.732940
  H       0.769639     -0.596226      4.298785
  H       0.492797      1.107603      3.858130
  H       0.551032     -0.124808      6.666047
  H       1.619082      1.175274      6.067200
  H      -2.086076      0.451127      9.133314
  H      -1.199731     -0.555678      7.978402
  H      -1.186598      2.503005      8.258276
  H       0.195415      1.404303      8.482834
  C      -3.493284      3.710011      6.947250
  C      -4.048248      5.094270      6.618926
  O      -4.885972      5.102861      5.443166
  C      -4.333722      5.476655      4.274510
  O      -3.135023      5.636007      4.097523
  C      -5.400784      5.730262      3.231253
  N      -6.644876      5.772781      3.687135
  C      -7.624296      6.103361      2.814265
  N      -7.476152      6.442115      1.547550
  C      -6.210511      6.378428      1.048670
  C      -6.010398      6.702148     -0.316550
  C      -4.754543      6.606149     -0.871678
  C      -3.655819      6.183061     -0.086084
  C      -3.810326      5.881825      1.250587
  C      -5.088638      5.983406      1.860243
  C      -1.780604     -1.156437      4.197131
  C      -2.314218     -1.162761      2.765356
  O      -3.319094     -0.169457      2.355113
  C      -3.948174      0.678523      3.140031
  O      -3.935809      0.594728      4.409111
  C      -4.882496      1.595010      2.438619
  N      -5.909678      1.975015      3.196198
  C      -6.881871      2.697386      2.594576
  N      -6.942210      3.049719      1.322931
  C      -5.868717      2.724093      0.546343
  C      -5.863289      3.142380     -0.806674
  C      -4.772426      2.882629     -1.606438
  C      -3.650598      2.199120     -1.083972
  C      -3.635750      1.757098      0.223901
  C      -4.748711      1.990519      1.068766
  C      -3.928179     -0.356110      7.421319
  C      -4.917879      0.221426      8.430269
  O      -5.629472      1.359261      7.883683
  C      -6.755681      1.070161      7.189905
  O      -7.150100     -0.063558      6.982339
  C      -7.470323      2.325876      6.745256
  N      -7.110462      3.449933      7.351815
  C      -7.794281      4.575833      7.028972
  N      -8.794293      4.685212      6.178053
  C      -9.156469      3.549132      5.518237
  C     -10.198935      3.628142      4.560584
  C     -10.576659      2.505427      3.857490
  C      -9.928319      1.267711      4.084626
  C      -8.915849      1.154522      5.014275
  C      -8.505773      2.289900      5.761482
  H      -3.195695      3.728284      8.017422
  H      -4.312382      2.982657      6.859003
  H      -3.248564      5.838398      6.502952
  H      -4.722241      5.391684      7.432823
  H      -8.639008      6.099440      3.222573
  H      -6.880092      7.008144     -0.898840
  H      -4.601683      6.847919     -1.924712
  H      -2.670070      6.099468     -0.546407
  H      -2.957165      5.580630      1.852242
  H      -2.565697     -1.474879      4.897229
  H      -1.009701     -1.949855      4.208617
  H      -2.776906     -2.134721      2.542573
  H      -1.498762     -0.987525      2.050410
  H      -7.712901      3.001167      3.234193
  H      -6.730454      3.691830     -1.172467
  H      -4.763554      3.218468     -2.644410
  H      -2.784986      2.019528     -1.723352
  H      -2.763164      1.231545      0.604627
  H      -4.474532     -0.581606      6.494724
  H      -3.566747     -1.319805      7.830142
  H      -5.641113     -0.549984      8.727171
  H      -4.409097      0.616695      9.319016
  H      -7.477223      5.487213      7.544227
  H     -10.674814      4.596600      4.403032
  H     -11.374135      2.567760      3.115569
  H     -10.233197      0.390648      3.511904
  H      -8.423703      0.200501      5.183300
  N      -2.054886      2.475782      3.611721
  H      -2.309319      3.456092      3.476301
  H      -1.647694      2.104774      2.751927
98
Coordinates from ORCA-job orca E -6652.235261479023
  N      -2.373245      3.321891      6.126033
  Mo     -2.366614      1.484631      5.417915
  N      -2.797057      0.511777      7.109455
  C      -1.708516      0.413940      8.080856
  C      -0.729669      1.569671      7.904979
  N      -0.401363      1.754946      6.456334
  C       0.032103      3.143496      6.130658
  C      -1.155338      4.084996      6.330038
  C       0.612645      0.763404      5.991818
  C       0.229942      0.338875      4.576985
  N      -1.194275      0.118635      4.613560
  H      -1.083996      4.936855      5.632843
  H      -1.159307      4.509917      7.350913
  H       0.336326      3.131599      5.077089
  H       0.899965      3.433047      6.745856
  H       0.775360     -0.573747      4.287788
  H       0.495154      1.131379      3.852348
  H       0.563593     -0.108888      6.656200
  H       1.621353      1.199444      6.058134
  H      -2.079354      0.432835      9.121688
  H      -1.189540     -0.559235      7.956942
  H      -1.191183      2.497635      8.261573
  H       0.195664      1.403849      8.480081
  C      -3.501188      3.703150      6.955765
  C      -4.065031      5.085628      6.635374
  O      -4.895836      5.099830      5.454959
  C      -4.338001      5.488973      4.293940
  O      -3.138600      5.648718      4.123515
  C      -5.399809      5.760058      3.249723
  N      -6.640569      5.849842      3.708285
  C      -7.611786      6.193495      2.831287
  N      -7.457742      6.499467      1.556745
  C      -6.195473      6.391110      1.057086
  C      -5.988620      6.683132     -0.314367
  C      -4.736431      6.544209     -0.868514
  C      -3.647966      6.107700     -0.075873
  C      -3.808979      5.835338      1.266174
  C      -5.083441      5.981753      1.874654
  C      -1.775049     -1.140547      4.194231
  C      -2.315823     -1.153031      2.765082
  O      -3.320349     -0.160303      2.352768
  C      -3.951676      0.688400      3.135219
  O      -3.935404      0.609090      4.404455
  C      -4.879693      1.608853      2.433482
  N      -5.891285      2.014624      3.199411
  C      -6.859674      2.744242      2.602220
  N      -6.933891      3.079091      1.326080
  C      -5.876161      2.726482      0.539669
  C      -5.885532      3.123521     -0.819781
  C      -4.809405      2.839607     -1.631115
  C      -3.686810      2.153902     -1.113284
  C      -3.658223      1.731364      0.200862
  C      -4.757644      1.986864      1.057136
  C      -3.924182     -0.360664      7.408263
  C      -4.913304      0.210301      8.421835
  O      -5.629929      1.349342      7.883801
  C      -6.755694      1.059230      7.189480
  O      -7.142822     -0.075178      6.972008
  C      -7.480466      2.313315      6.757088
  N      -7.133431      3.433406      7.378612
  C      -7.824264      4.557440      7.063792
  N      -8.813911      4.670097      6.201175
  C      -9.161282      3.538869      5.525336
  C     -10.187498      3.624102      4.550603
  C     -10.548813      2.507264      3.829965
  C      -9.901935      1.268960      4.058202
  C      -8.905247      1.149889      5.003872
  C      -8.509252      2.279898      5.766551
  H      -3.205823      3.718221      8.026549
  H      -4.315054      2.970468      6.862119
  H      -3.269095      5.835313      6.529827
  H      -4.745269      5.371566      7.448043
  H      -8.624509      6.232642      3.243069
  H      -6.850484      7.001232     -0.901784
  H      -4.578764      6.762069     -1.926035
  H      -2.664972      5.990235     -0.534647
  H      -2.962614      5.524748      1.872883
  H      -2.555938     -1.458357      4.899276
  H      -1.002668     -1.932556      4.204475
  H      -2.781091     -2.125564      2.550301
  H      -1.503579     -0.982997      2.045276
  H      -7.675515      3.072270      3.249445
  H      -6.752112      3.676425     -1.181671
  H      -4.812012      3.158859     -2.674335
  H      -2.831545      1.956701     -1.761340
  H      -2.784781      1.204551      0.577717
  H      -4.471905     -0.581618      6.481292
  H      -3.562351     -1.326258      7.812085
  H      -5.633847     -0.564368      8.716607
  H      -4.403388      0.602049      9.311503
  H      -7.521738      5.464387      7.595250
  H     -10.662489      4.593045      4.393730
  H     -11.332429      2.574532      3.073856
  H     -10.194361      0.396008      3.472847
  H      -8.412905      0.195773      5.171833
  N      -2.048453      2.497781      3.617849
  H      -2.299174      3.480315      3.490819
  H      -1.655007      2.128746      2.750708
98
Coordinates from ORCA-job orca E -6652.235449867377
  N      -2.377718      3.330039      6.140723
  Mo     -2.370933      1.498750      5.416391
  N      -2.796769      0.509383      7.100165
  C      -1.704156      0.401808      8.066371
  C      -0.729574      1.562151      7.902362
  N      -0.403243      1.763435      6.454903
  C       0.027087      3.157505      6.146963
  C      -1.162243      4.093874      6.354203
  C       0.612841      0.779774      5.978148
  C       0.225157      0.362705      4.562088
  N      -1.198375      0.139309      4.601656
  H      -1.092683      4.952789      5.665485
  H      -1.168219      4.508535      7.379231
  H       0.334768      3.161392      5.094309
  H       0.891752      3.441196      6.769312
  H       0.771082     -0.546685      4.264052
  H       0.485225      1.161184      3.842201
  H       0.572141     -0.097145      6.637069
  H       1.619462      1.220810      6.041758
  H      -2.071302      0.404137      9.108562
  H      -1.182297     -0.567565      7.926166
  H      -1.194505      2.484725      8.268290
  H       0.196969      1.393592      8.474540
  C      -3.510930      3.703222      6.966678
  C      -4.077635      5.086458      6.653176
  O      -4.897708      5.107396      5.464686
  C      -4.334400      5.517498      4.313540
  O      -3.135564      5.690672      4.153246
  C      -5.390454      5.796150      3.265226
  N      -6.628448      5.922919      3.722588
  C      -7.591739      6.272271      2.838053
  N      -7.432182      6.544160      1.556713
  C      -6.172616      6.399353      1.059622
  C      -5.959311      6.657524     -0.317603
  C      -4.709117      6.485365     -0.866788
  C      -3.629440      6.046469     -0.063706
  C      -3.797315      5.804336      1.283374
  C      -5.069172      5.987056      1.886741
  C      -1.778451     -1.122762      4.190817
  C      -2.328603     -1.141018      2.764977
  O      -3.329180     -0.144869      2.351391
  C      -3.962080      0.704339      3.132265
  O      -3.940810      0.629402      4.401532
  C      -4.888028      1.626197      2.431384
  N      -5.891608      2.047143      3.200764
  C      -6.860574      2.774819      2.602795
  N      -6.945111      3.092462      1.322506
  C      -5.896756      2.723858      0.531498
  C      -5.918856      3.098275     -0.834498
  C      -4.851560      2.798930     -1.651713
  C      -3.724542      2.121208     -1.133361
  C      -3.684076      1.718968      0.186893
  C      -4.775535      1.988170      1.049358
  C      -3.921222     -0.366843      7.398625
  C      -4.905822      0.196477      8.421027
  O      -5.629844      1.335064      7.892882
  C      -6.755859      1.043683      7.199726
  O      -7.140442     -0.091199      6.980046
  C      -7.481911      2.297138      6.768519
  N      -7.142978      3.415148      7.398002
  C      -7.834154      4.538728      7.082059
  N      -8.813497      4.653293      6.207829
  C      -9.150746      3.524404      5.522927
  C     -10.162495      3.612821      4.533528
  C     -10.512498      2.498311      3.803752
  C      -9.868990      1.259021      4.037414
  C      -8.885895      1.136886      4.996859
  C      -8.500970      2.264882      5.768215
  H      -3.221854      3.711331      8.039255
  H      -4.322282      2.969260      6.863170
  H      -3.283152      5.839328      6.560272
  H      -4.766115      5.363283      7.461937
  H      -8.602707      6.347821      3.249045
  H      -6.814894      6.978625     -0.912559
  H      -4.546686      6.677651     -1.928546
  H      -2.647958      5.902095     -0.517989
  H      -2.956712      5.491735      1.896730
  H      -2.554186     -1.439812      4.901867
  H      -1.004320     -1.913110      4.198654
  H      -2.800749     -2.112370      2.559867
  H      -1.519663     -0.980207      2.039390
  H      -7.668976      3.116577      3.252247
  H      -6.788250      3.646121     -1.196932
  H      -4.864289      3.100292     -2.700206
  H      -2.875633      1.912723     -1.786277
  H      -2.807401      1.197561      0.563629
  H      -4.473036     -0.583402      6.473142
  H      -3.555668     -1.333887      7.795451
  H      -5.622001     -0.581448      8.717886
  H      -4.390662      0.586333      9.308584
  H      -7.541335      5.443484      7.622731
  H     -10.634651      4.582515      4.372944
  H     -11.284259      2.568338      3.035767
  H     -10.152543      0.388064      3.444738
  H      -8.395715      0.182414      5.169148
  N      -2.051797      2.526209      3.628161
  H      -2.305462      3.508901      3.509890
  H      -1.671729      2.162098      2.752893
98
Coordinates from ORCA-job orca E -6652.235618439943
  N      -2.387508      3.335760      6.154174
  Mo     -2.369779      1.512229      5.410776
  N      -2.796428      0.503646      7.083202
  C      -1.704464      0.390435      8.049796
  C      -0.736137      1.557907      7.901792
  N      -0.406297      1.776932      6.457462
  C       0.018145      3.177129      6.168102
  C      -1.177075      4.104481      6.379862
  C       0.616660      0.804200      5.972979
  C       0.232514      0.396178      4.552789
  N      -1.189971      0.164973      4.587340
  H      -1.110516      4.969743      5.699095
  H      -1.188758      4.508887      7.409091
  H       0.332348      3.196166      5.117501
  H       0.877406      3.457306      6.799527
  H       0.783958     -0.507415      4.247506
  H       0.488239      1.202584      3.840332
  H       0.582476     -0.078242      6.625008
  H       1.620009      1.252057      6.040079
  H      -2.072881      0.376830      9.091319
  H      -1.176513     -0.573905      7.897904
  H      -1.207387      2.473860      8.276112
  H       0.189448      1.388277      8.475219
  C      -3.526742      3.694363      6.978445
  C      -4.102802      5.075416      6.674656
  O      -4.916050      5.101111      5.481111
  C      -4.349622      5.532780      4.339808
  O      -3.151638      5.718741      4.188355
  C      -5.399942      5.818218      3.288386
  N      -6.633286      5.992361      3.743060
  C      -7.585082      6.350615      2.848025
  N      -7.417967      6.580601      1.559292
  C      -6.162769      6.387283      1.067173
  C      -5.940187      6.600662     -0.316270
  C      -4.693883      6.379468     -0.857147
  C      -3.627800      5.933768     -0.039740
  C      -3.804984      5.734031      1.313113
  C      -5.072482      5.967992      1.907058
  C      -1.764345     -1.100722      4.179074
  C      -2.315674     -1.122854      2.753753
  O      -3.317229     -0.128354      2.338423
  C      -3.957359      0.716693      3.117804
  O      -3.932554      0.644968      4.387394
  C      -4.881857      1.638090      2.416972
  N      -5.874898      2.074931      3.191792
  C      -6.844364      2.803481      2.596749
  N      -6.941460      3.105930      1.313149
  C      -5.904201      2.721143      0.515524
  C      -5.940603      3.077242     -0.855114
  C      -4.883951      2.763337     -1.680656
  C      -3.752519      2.090793     -1.165367
  C      -3.698584      1.705296      0.159510
  C      -4.780416      1.986615      1.030208
  C      -3.919492     -0.376981      7.373256
  C      -4.901357      0.173953      8.404719
  O      -5.628757      1.317035      7.891362
  C      -6.755995      1.033835      7.196993
  O      -7.144960     -0.097996      6.969407
  C      -7.477260      2.293271      6.775780
  N      -7.142476      3.402775      7.422189
  C      -7.832299      4.530218      7.116871
  N      -8.804464      4.656627      6.236035
  C      -9.137025      3.536866      5.534124
  C     -10.143389      3.637611      4.540562
  C     -10.491973      2.531270      3.797815
  C      -9.851946      1.288279      4.021519
  C      -8.873451      1.154117      4.984292
  C      -8.490341      2.273631      5.769072
  H      -3.241225      3.695432      8.052088
  H      -4.331977      2.954861      6.866010
  H      -3.313256      5.834743      6.593199
  H      -4.797269      5.339686      7.482201
  H      -8.593348      6.470599      3.255359
  H      -6.785909      6.928093     -0.921874
  H      -4.524681      6.537361     -1.923528
  H      -2.649619      5.749825     -0.486833
  H      -2.973828      5.415759      1.936939
  H      -2.537944     -1.420057      4.891571
  H      -0.987184     -1.888159      4.186971
  H      -2.786687     -2.095327      2.550903
  H      -1.507552     -0.962688      2.027274
  H      -7.643071      3.159006      3.251066
  H      -6.812061      3.623960     -1.214596
  H      -4.907835      3.050150     -2.733064
  H      -2.910960      1.872320     -1.824610
  H      -2.818309      1.187624      0.532899
  H      -4.472840     -0.582824      6.446291
  H      -3.552989     -1.348460      7.758409
  H      -5.615097     -0.608269      8.696418
  H      -4.383529      0.555469      9.294328
  H      -7.546736      5.427038      7.674357
  H     -10.612980      4.609999      4.388621
  H     -11.259729      2.610918      3.026685
  H     -10.134589      0.424037      3.418569
  H      -8.387287      0.196453      5.150718
  N      -2.045835      2.557686      3.636520
  H      -2.298186      3.542344      3.530656
  H      -1.673884      2.201897      2.754351
98
Coordinates from ORCA-job orca E -6652.235755810993
  N      -2.394833      3.346306      6.168219
  Mo     -2.372579      1.530062      5.407116
  N      -2.797684      0.505442      7.070320
  C      -1.703235      0.383808      8.033277
  C      -0.738224      1.554674      7.897482
  N      -0.408149      1.790642      6.455867
  C       0.011530      3.196120      6.183703
  C      -1.187033      4.116254      6.406032
  C       0.617590      0.827520      5.959336
  C       0.230202      0.429835      4.536770
  N      -1.190894      0.190555      4.573921
  H      -1.123782      4.990596      5.737019
  H      -1.200303      4.504475      7.441637
  H       0.329710      3.228769      5.134633
  H       0.867230      3.471972      6.821891
  H       0.786086     -0.467170      4.220492
  H       0.477206      1.244704      3.831164
  H       0.591183     -0.060664      6.603919
  H       1.618838      1.280089      6.025794
  H      -2.069306      0.355197      9.075230
  H      -1.173159     -0.577169      7.867623
  H      -1.212062      2.465090      8.281950
  H       0.187672      1.381069      8.469205
  C      -3.539534      3.695073      6.988710
  C      -4.118027      5.075942      6.692022
  O      -4.921132      5.102570      5.490981
  C      -4.348089      5.558356      4.362598
  O      -3.151904      5.768001      4.228740
  C      -5.387539      5.842699      3.301540
  N      -6.619880      6.043895      3.747307
  C      -7.558664      6.409262      2.839879
  N      -7.379826      6.614274      1.548938
  C      -6.125193      6.391991      1.067039
  C      -5.889381      6.580523     -0.317487
  C      -4.642348      6.332526     -0.844965
  C      -3.589040      5.883745     -0.013377
  C      -3.779450      5.707662      1.341006
  C      -5.047776      5.969524      1.920879
  C      -1.759944     -1.080442      4.175675
  C      -2.316676     -1.111972      2.752504
  O      -3.314728     -0.115539      2.332870
  C      -3.959951      0.728234      3.109212
  O      -3.929739      0.663693      4.378401
  C      -4.884344      1.648058      2.408758
  N      -5.864532      2.102158      3.190531
  C      -6.836551      2.829843      2.599773
  N      -6.950061      3.114000      1.313271
  C      -5.927334      2.710664      0.506601
  C      -5.984175      3.042436     -0.869340
  C      -4.942106      2.709339     -1.705856
  C      -3.804587      2.043320     -1.196039
  C      -3.731483      1.679815      0.134225
  C      -4.799146      1.978425      1.016272
  C      -3.917374     -0.381445      7.353813
  C      -4.896840      0.154043      8.395650
  O      -5.633757      1.296681      7.895993
  C      -6.761286      1.015379      7.201659
  O      -7.150058     -0.115843      6.970507
  C      -7.481404      2.276951      6.784971
  N      -7.152623      3.382106      7.441649
  C      -7.840490      4.511076      7.137592
  N      -8.804661      4.643178      6.249141
  C      -9.132371      3.527917      5.538180
  C     -10.133960      3.633260      4.540744
  C     -10.481641      2.529443      3.793879
  C      -9.843188      1.285312      4.014741
  C      -8.867027      1.147017      4.979484
  C      -8.486797      2.263428      5.770120
  H      -3.260189      3.687252      8.063904
  H      -4.341430      2.953482      6.865874
  H      -3.331999      5.839784      6.621074
  H      -4.819079      5.332177      7.496309
  H      -8.566635      6.557931      3.237907
  H      -6.725809      6.910890     -0.934159
  H      -4.463183      6.471185     -1.912289
  H      -2.610710      5.677795     -0.450156
  H      -2.956873      5.387717      1.975025
  H      -2.529495     -1.398422      4.893049
  H      -0.979763     -1.864905      4.184840
  H      -2.792463     -2.084065      2.558781
  H      -1.510666     -0.961298      2.021783
  H      -7.624370      3.197896      3.259859
  H      -6.858965      3.586778     -1.224306
  H      -4.981901      2.976437     -2.762885
  H      -2.973843      1.811122     -1.864153
  H      -2.847102      1.165375      0.501975
  H      -4.472612     -0.577680      6.425938
  H      -3.546658     -1.356479      7.725957
  H      -5.604220     -0.635058      8.684450
  H      -4.376421      0.530894      9.285692
  H      -7.560186      5.404740      7.702459
  H     -10.602726      4.606397      4.391394
  H     -11.247448      2.612305      3.021249
  H     -10.125121      0.423826      3.407677
  H      -8.382579      0.188462      5.144783
  N      -2.047052      2.590201      3.644098
  H      -2.294487      3.576928      3.550896
  H      -1.684744      2.241588      2.754984
98
Coordinates from ORCA-job orca E -6652.235852009243
  N      -2.398905      3.356377      6.183690
  Mo     -2.374685      1.546715      5.408682
  N      -2.796821      0.506963      7.063953
  C      -1.699738      0.377349      8.022774
  C      -0.736303      1.550134      7.896652
  N      -0.408571      1.801607      6.457091
  C       0.008315      3.210917      6.198862
  C      -1.192822      4.125964      6.431066
  C       0.618267      0.845548      5.948935
  C       0.226281      0.457803      4.524622
  N      -1.193896      0.213825      4.563318
  H      -1.131592      5.007427      5.771300
  H      -1.206731      4.502621      7.470937
  H       0.326470      3.252900      5.150152
  H       0.863087      3.482047      6.840140
  H       0.784751     -0.434403      4.199264
  H       0.467491      1.279396      3.825013
  H       0.599011     -0.047804      6.586674
  H       1.618405      1.300807      6.013856
  H      -2.063671      0.338435      9.065172
  H      -1.169658     -0.581900      7.847053
  H      -1.210477      2.456004      8.291289
  H       0.190869      1.372157      8.464996
  C      -3.547680      3.696680      7.002337
  C      -4.127548      5.078515      6.715093
  O      -4.921527      5.110975      5.507738
  C      -4.342639      5.583898      4.389782
  O      -3.147543      5.805827      4.266592
  C      -5.374811      5.872676      3.324401
  N      -6.601625      6.109717      3.767381
  C      -7.531136      6.482304      2.852565
  N      -7.346865      6.660216      1.558560
  C      -6.098146      6.397631      1.080380
  C      -5.858126      6.551490     -0.307517
  C      -4.618339      6.258253     -0.829361
  C      -3.576683      5.799170      0.011166
  C      -3.770709      5.658343      1.369142
  C      -5.031673      5.965600      1.942262
  C      -1.760903     -1.060022      4.171770
  C      -2.326721     -1.097534      2.751806
  O      -3.324732     -0.100878      2.331703
  C      -3.971509      0.741323      3.108218
  O      -3.931127      0.683426      4.377024
  C      -4.898679      1.660913      2.411037
  N      -5.864637      2.131645      3.201580
  C      -6.837482      2.863475      2.617675
  N      -6.966008      3.136560      1.330117
  C      -5.958434      2.715923      0.513555
  C      -6.030943      3.037461     -0.863840
  C      -5.003429      2.688377     -1.711952
  C      -3.864735      2.017098     -1.211918
  C      -3.776495      1.664029      0.120458
  C      -4.829496      1.978423      1.014332
  C      -3.914354     -0.384553      7.341885
  C      -4.893279      0.142500      8.388491
  O      -5.630981      1.285660      7.892098
  C      -6.758562      1.003235      7.198766
  O      -7.149875     -0.128112      6.973187
  C      -7.474446      2.264259      6.773247
  N      -7.147193      3.372405      7.425533
  C      -7.826977      4.502250      7.106683
  N      -8.783681      4.631634      6.209979
  C      -9.111416      3.512285      5.505197
  C     -10.104685      3.613817      4.499067
  C     -10.448573      2.506212      3.755965
  C      -9.813915      1.262441      3.988316
  C      -8.845706      1.127792      4.961536
  C      -8.470645      2.247845      5.749408
  H      -3.272274      3.678627      8.078433
  H      -4.348161      2.955127      6.869690
  H      -3.344478      5.846164      6.656304
  H      -4.835390      5.326167      7.516450
  H      -8.535021      6.663494      3.247255
  H      -6.685832      6.890751     -0.931082
  H      -4.436316      6.369131     -1.899430
  H      -2.604677      5.557612     -0.421443
  H      -2.955009      5.332735      2.009595
  H      -2.525202     -1.378157      4.894683
  H      -0.978654     -1.842391      4.178034
  H      -2.805512     -2.069562      2.565352
  H      -1.524902     -0.952143      2.015580
  H      -7.609899      3.249615      3.285692
  H      -6.905163      3.588232     -1.210620
  H      -5.055515      2.946965     -2.770544
  H      -3.044783      1.773143     -1.889092
  H      -2.890934      1.146346      0.480321
  H      -4.470900     -0.573022      6.413046
  H      -3.541690     -1.362405      7.704334
  H      -5.599139     -0.648894      8.674782
  H      -4.372751      0.516346      9.279629
  H      -7.545106      5.399570      7.665055
  H     -10.569723      4.587093      4.339354
  H     -11.208578      2.585835      2.977309
  H     -10.092695      0.398462      3.383350
  H      -8.363237      0.169673      5.135198
  N      -2.046156      2.619944      3.657065
  H      -2.297087      3.606376      3.571692
  H      -1.698968      2.275101      2.760472
98
Coordinates from ORCA-job orca E -6652.235919476190
  N      -2.401230      3.366566      6.200131
  Mo     -2.373139      1.564566      5.408571
  N      -2.795087      0.508273      7.053519
  C      -1.697273      0.370156      8.010197
  C      -0.735658      1.545645      7.896436
  N      -0.407473      1.814116      6.460068
  C       0.006934      3.227364      6.219233
  C      -1.197861      4.136677      6.457147
  C       0.621735      0.866199      5.941428
  C       0.228469      0.490446      4.514160
  N      -1.190411      0.239843      4.552457
  H      -1.138028      5.024330      5.805464
  H      -1.215149      4.503327      7.500265
  H       0.330086      3.280984      5.172670
  H       0.857632      3.493518      6.867791
  H       0.791117     -0.395323      4.178557
  H       0.463325      1.320647      3.822814
  H       0.607650     -0.033243      6.570760
  H       1.620599      1.323921      6.008356
  H      -2.060908      0.320307      9.052306
  H      -1.166261     -0.586830      7.825024
  H      -1.211283      2.446412      8.301135
  H       0.191452      1.363011      8.463379
  C      -3.554809      3.700791      7.014605
  C      -4.134375      5.083354      6.730313
  O      -4.920490      5.118176      5.517327
  C      -4.333930      5.601065      4.407537
  O      -3.138950      5.828191      4.293842
  C      -5.356282      5.892839      3.334355
  N      -6.580462      6.156610      3.769367
  C      -7.498965      6.533525      2.844552
  N      -7.305606      6.689233      1.549257
  C      -6.059264      6.398466      1.080386
  C      -5.809752      6.527643     -0.308197
  C      -4.571565      6.207614     -0.818304
  C      -3.540501      5.747456      0.034634
  C      -3.744164      5.630133      1.393395
  C      -5.004188      5.962966      1.953560
  C      -1.750676     -1.038930      4.168296
  C      -2.323743     -1.085635      2.751139
  O      -3.320407     -0.089049      2.327130
  C      -3.972088      0.750997      3.102234
  O      -3.923625      0.700678      4.370121
  C      -4.903537      1.667525      2.407160
  N      -5.852145      2.155379      3.208785
  C      -6.827156      2.891145      2.634909
  N      -6.975762      3.152230      1.346944
  C      -5.986891      2.712789      0.517668
  C      -6.082159      3.019753     -0.861612
  C      -5.073515      2.652586     -1.724630
  C      -3.931963      1.976325     -1.238018
  C      -3.822423      1.636260      0.096352
  C      -4.855530      1.970115      1.006068
  C      -3.911600     -0.387559      7.321599
  C      -4.892349      0.127218      8.373011
  O      -5.634508      1.271050      7.884470
  C      -6.761061      0.988421      7.189258
  O      -7.147828     -0.142943      6.956345
  C      -7.481332      2.249310      6.769594
  N      -7.157591      3.355700      7.426565
  C      -7.837376      4.485927      7.108879
  N      -8.792839      4.616695      6.211288
  C      -9.119009      3.498703      5.503579
  C     -10.110536      3.602049      4.495893
  C     -10.448988      2.497082      3.746509
  C      -9.811038      1.254280      3.974353
  C      -8.845548      1.117671      4.949903
  C      -8.476030      2.234838      5.744175
  H      -3.285155      3.676697      8.091964
  H      -4.353726      2.959097      6.873760
  H      -3.352467      5.852453      6.678385
  H      -4.847224      5.328104      7.528234
  H      -8.500834      6.739658      3.232106
  H      -6.628437      6.870411     -0.941607
  H      -4.382353      6.299295     -1.888921
  H      -2.569682      5.486580     -0.389251
  H      -2.935349      5.305028      2.043224
  H      -2.510049     -1.358418      4.895711
  H      -0.963899     -1.816664      4.174126
  H      -2.806181     -2.057667      2.574418
  H      -1.525265     -0.948304      2.009762
  H      -7.582638      3.293033      3.312875
  H      -6.958831      3.573358     -1.197939
  H      -5.143291      2.899261     -2.785017
  H      -3.127061      1.717090     -1.927399
  H      -2.935688      1.113111      0.444681
  H      -4.467896     -0.564775      6.390366
  H      -3.538042     -1.369351      7.672040
  H      -5.594796     -0.669247      8.653175
  H      -4.373434      0.496349      9.267047
  H      -7.556136      5.382410      7.668956
  H     -10.576914      4.574964      4.338180
  H     -11.207268      2.578107      2.966361
  H     -10.085647      0.392655      3.364180
  H      -8.359673      0.160457      5.119153
  N      -2.041702      2.652149      3.668848
  H      -2.292747      3.639362      3.593023
  H      -1.703635      2.313221      2.766501
98
Coordinates from ORCA-job orca E -6652.235958729331
  N      -2.410805      3.374387      6.220470
  Mo     -2.369190      1.583675      5.405522
  N      -2.791737      0.502450      7.034173
  C      -1.696805      0.357469      7.992921
  C      -0.740368      1.539485      7.897994
  N      -0.408702      1.830749      6.466891
  C      -0.001293      3.249662      6.248747
  C      -1.213560      4.148343      6.492359
  C       0.627808      0.895644      5.939117
  C       0.240258      0.535659      4.506291
  N      -1.176970      0.274867      4.537204
  H      -1.156276      5.044771      5.852390
  H      -1.238435      4.501725      7.539776
  H       0.327688      3.319820      5.205034
  H       0.843839      3.511602      6.906174
  H       0.810536     -0.341146      4.160238
  H       0.469617      1.377214      3.827096
  H       0.618254     -0.011813      6.557032
  H       1.623855      1.358251      6.014358
  H      -2.064339      0.294636      9.033081
  H      -1.160894     -0.595172      7.799748
  H      -1.221388      2.432077      8.314588
  H       0.185679      1.353383      8.465597
  C      -3.570977      3.692044      7.032853
  C      -4.159927      5.072779      6.759216
  O      -4.935754      5.112704      5.539539
  C      -4.341759      5.611556      4.441070
  O      -3.148595      5.854298      4.342333
  C      -5.352191      5.893401      3.354521
  N      -6.580312      6.164696      3.773737
  C      -7.488200      6.530796      2.833786
  N      -7.280964      6.666649      1.538391
  C      -6.030032      6.367645      1.086770
  C      -5.765353      6.475416     -0.300748
  C      -4.521393      6.147512     -0.791907
  C      -3.499122      5.701382      0.079155
  C      -3.718096      5.604803      1.437154
  C      -4.984747      5.945045      1.977328
  C      -1.724782     -1.009913      4.155426
  C      -2.300469     -1.065290      2.739415
  O      -3.300786     -0.074304      2.311381
  C      -3.962423      0.759584      3.085340
  O      -3.907201      0.715924      4.352331
  C      -4.903273      1.667390      2.391305
  N      -5.835072      2.171626      3.203340
  C      -6.815237      2.906596      2.638397
  N      -6.987383      3.151073      1.349913
  C      -6.018057      2.692425      0.508238
  C      -6.140665      2.979069     -0.873379
  C      -5.153372      2.591605     -1.752004
  C      -4.007277      1.913242     -1.279248
  C      -3.871742      1.592149      0.057620
  C      -4.881584      1.949036      0.984688
  C      -3.908683     -0.396742      7.288008
  C      -4.891544      0.106471      8.343287
  O      -5.629155      1.258168      7.865489
  C      -6.756578      0.986419      7.166908
  O      -7.148099     -0.141119      6.923620
  C      -7.473005      2.253853      6.760076
  N      -7.140771      3.353727      7.423864
  C      -7.815329      4.490209      7.117072
  N      -8.774126      4.632618      6.224783
  C      -9.110010      3.521158      5.511069
  C     -10.104571      3.637907      4.507759
  C     -10.448816      2.541642      3.748332
  C      -9.815421      1.294131      3.963123
  C      -8.849205      1.144038      4.935876
  C      -8.472686      2.252159      5.739438
  H      -3.306473      3.658370      8.111150
  H      -4.364079      2.946444      6.879992
  H      -3.384379      5.849032      6.720999
  H      -4.881291      5.303898      7.553522
  H      -8.493383      6.745446      3.208054
  H      -6.576286      6.808821     -0.948996
  H      -4.320521      6.222213     -1.861773
  H      -2.523476      5.435949     -0.330697
  H      -2.916035      5.290880      2.101107
  H      -2.480106     -1.335515      4.884392
  H      -0.930497     -1.779946      4.161223
  H      -2.779675     -2.040078      2.568870
  H      -1.504175     -0.929037      1.995489
  H      -7.554417      3.323706      3.325272
  H      -7.021644      3.532647     -1.198929
  H      -5.244041      2.822583     -2.814388
  H      -3.219713      1.635934     -1.981562
  H      -2.983037      1.064736      0.393776
  H      -4.463975     -0.558913      6.353414
  H      -3.536938     -1.383865      7.624876
  H      -5.596243     -0.692002      8.611476
  H      -4.374797      0.463933      9.243341
  H      -7.526452      5.381112      7.682317
  H     -10.566476      4.614392      4.359071
  H     -11.208238      2.633167      2.970408
  H     -10.094960      0.439435      3.345390
  H      -8.366880      0.183153      5.094607
  N      -2.032683      2.693067      3.683347
  H      -2.285130      3.680863      3.619156
  H      -1.695367      2.364263      2.777029
98
Coordinates from ORCA-job orca E -6652.235846928085
  N      -2.396381      3.398836      6.236584
  Mo     -2.363270      1.615279      5.406636
  N      -2.789636      0.516517      7.023156
  C      -1.698840      0.363370      7.984959
  C      -0.736193      1.542133      7.898760
  N      -0.402587      1.842297      6.470163
  C       0.012863      3.259665      6.261714
  C      -1.194562      4.163552      6.513541
  C       0.628504      0.903598      5.937376
  C       0.242569      0.561028      4.500391
  N      -1.176732      0.309255      4.524384
  H      -1.131187      5.065625      5.881938
  H      -1.218040      4.509427      7.563713
  H       0.338194      3.335235      5.217196
  H       0.862101      3.512465      6.917527
  H       0.808258     -0.315812      4.147043
  H       0.478978      1.408492      3.831029
  H       0.608816     -0.009551      6.546621
  H       1.628190      1.357007      6.021292
  H      -2.070604      0.300650      9.023829
  H      -1.166513     -0.591283      7.792542
  H      -1.212237      2.433810      8.323190
  H       0.188784      1.346835      8.465172
  C      -3.555204      3.718873      7.050760
  C      -4.135557      5.104652      6.783184
  O      -4.904841      5.154335      5.560212
  C      -4.296911      5.629248      4.459408
  O      -3.100367      5.857500      4.366673
  C      -5.295550      5.893183      3.357073
  N      -6.527254      6.174339      3.759078
  C      -7.427958      6.517279      2.804569
  N      -7.210763      6.622273      1.507685
  C      -5.957099      6.310646      1.073192
  C      -5.684309      6.380184     -0.315193
  C      -4.438725      6.035107     -0.790430
  C      -3.422668      5.609094      0.098264
  C      -3.649462      5.549760      1.457164
  C      -4.918155      5.908504      1.981326
  C      -1.727755     -0.972476      4.136555
  C      -2.305226     -1.021954      2.721054
  O      -3.307808     -0.031864      2.298277
  C      -3.967292      0.799066      3.078059
  O      -3.901982      0.755906      4.343756
  C      -4.921093      1.701132      2.391802
  N      -5.844223      2.205957      3.214384
  C      -6.831888      2.939168      2.660005
  N      -7.019730      3.183583      1.373691
  C      -6.061641      2.722858      0.520545
  C      -6.201600      3.010763     -0.859495
  C      -5.228979      2.617642     -1.751704
  C      -4.081818      1.930317     -1.294836
  C      -3.928748      1.609773      0.040326
  C      -4.921190      1.976173      0.982980
  C      -3.904756     -0.389062      7.262329
  C      -4.896475      0.099937      8.316176
  O      -5.639612      1.249631      7.841510
  C      -6.764122      0.970323      7.140635
  O      -7.140501     -0.160079      6.886639
  C      -7.500723      2.230577      6.749390
  N      -7.178254      3.329538      7.419720
  C      -7.873943      4.458296      7.132049
  N      -8.845143      4.593958      6.251918
  C      -9.169966      3.484092      5.530050
  C     -10.174277      3.596528      4.535820
  C     -10.504384      2.504676      3.763652
  C      -9.849005      1.265105      3.959129
  C      -8.875048      1.118650      4.924531
  C      -8.510431      2.222990      5.739029
  H      -3.291423      3.678107      8.128864
  H      -4.354021      2.980699      6.892590
  H      -3.355346      5.876809      6.752765
  H      -4.860253      5.335359      7.574590
  H      -8.436095      6.738911      3.166498
  H      -6.489797      6.697964     -0.978043
  H      -4.231629      6.079419     -1.860922
  H      -2.445557      5.331411     -0.300185
  H      -2.853817      5.249350      2.134653
  H      -2.482848     -1.300614      4.864830
  H      -0.934404     -1.743527      4.137613
  H      -2.782674     -1.997358      2.548438
  H      -1.510654     -0.881557      1.976010
  H      -7.563644      3.356909      3.354731
  H      -7.084789      3.568380     -1.172358
  H      -5.332226      2.850679     -2.812598
  H      -3.306529      1.645822     -2.008006
  H      -3.039805      1.074924      0.363495
  H      -4.455420     -0.543906      6.323697
  H      -3.530467     -1.377798      7.591210
  H      -5.597628     -0.705061      8.573755
  H      -4.387720      0.454171      9.222100
  H      -7.591191      5.348304      7.702172
  H     -10.654083      4.566622      4.402225
  H     -11.269749      2.593340      2.991119
  H     -10.117984      0.413433      3.332406
  H      -8.376492      0.163627      5.068029
  N      -2.018102      2.738488      3.696479
  H      -2.264549      3.728042      3.637396
  H      -1.678480      2.412446      2.790153
98
Coordinates from ORCA-job orca E -6652.235805200787
  N      -2.387582      3.398348      6.236162
  Mo     -2.354032      1.612763      5.410371
  N      -2.783504      0.514923      7.026961
  C      -1.697462      0.368093      7.995004
  C      -0.734487      1.547982      7.906841
  N      -0.397766      1.842058      6.477353
  C       0.021475      3.257071      6.264443
  C      -1.185406      4.163879      6.507050
  C       0.634111      0.898423      5.953242
  C       0.254304      0.551934      4.515537
  N      -1.166137      0.305011      4.532059
  H      -1.119499      5.060387      5.867629
  H      -1.211074      4.521483      7.553138
  H       0.347712      3.329514      5.219945
  H       0.870730      3.510112      6.920109
  H       0.818709     -0.328152      4.168347
  H       0.496946      1.396823      3.845054
  H       0.608497     -0.012322      6.566014
  H       1.634409      1.349720      6.041390
  H      -2.074187      0.313513      9.032598
  H      -1.163122     -0.587405      7.813279
  H      -1.211029      2.441566      8.326657
  H       0.188917      1.355057      8.476683
  C      -3.540726      3.717859      7.059368
  C      -4.120459      5.107129      6.804964
  O      -4.903521      5.176553      5.592200
  C      -4.302338      5.649206      4.487193
  O      -3.104365      5.863132      4.381357
  C      -5.312291      5.951083      3.404508
  N      -6.531151      6.261431      3.824786
  C      -7.436638      6.630051      2.884658
  N      -7.235042      6.734811      1.584338
  C      -5.994753      6.395976      1.132375
  C      -5.738831      6.460537     -0.259889
  C      -4.508287      6.085800     -0.752595
  C      -3.490168      5.634976      0.122444
  C      -3.700631      5.578972      1.484016
  C      -4.953881      5.965366      2.024977
  C      -1.717097     -0.980061      4.153723
  C      -2.295237     -1.042217      2.739321
  O      -3.304397     -0.062488      2.309639
  C      -3.965421      0.773912      3.083223
  O      -3.891363      0.747460      4.349292
  C      -4.927404      1.661714      2.389384
  N      -5.840158      2.183240      3.213710
  C      -6.833082      2.907704      2.658073
  N      -7.036684      3.129916      1.369503
  C      -6.088793      2.652852      0.513862
  C      -6.243893      2.920746     -0.869016
  C      -5.282614      2.512657     -1.766618
  C      -4.131789      1.829458     -1.312156
  C      -3.963377      1.529852      0.026124
  C      -4.943984      1.912364      0.975424
  C      -3.899979     -0.389961      7.262419
  C      -4.899262      0.102376      8.307550
  O      -5.636562      1.253886      7.826273
  C      -6.753188      0.976045      7.111458
  O      -7.118847     -0.152955      6.836531
  C      -7.485663      2.236552      6.713687
  N      -7.181147      3.331125      7.399579
  C      -7.878548      4.458804      7.111379
  N      -8.833700      4.597846      6.213682
  C      -9.136196      3.493469      5.473513
  C     -10.117484      3.612770      4.456868
  C     -10.420880      2.529502      3.662006
  C      -9.764486      1.290478      3.859937
  C      -8.816264      1.136484      4.849437
  C      -8.476316      2.232939      5.685124
  H      -3.267847      3.674131      8.135139
  H      -4.342421      2.982212      6.905006
  H      -3.336250      5.875409      6.773964
  H      -4.836228      5.333653      7.605331
  H      -8.434696      6.872313      3.262161
  H      -6.544539      6.798995     -0.912407
  H      -4.314545      6.126370     -1.825899
  H      -2.524336      5.337357     -0.289444
  H      -2.904343      5.257837      2.152458
  H      -2.471499     -1.304167      4.884850
  H      -0.922828     -1.750172      4.160124
  H      -2.766590     -2.022098      2.575079
  H      -1.502257     -0.902344      1.992492
  H      -7.553509      3.344270      3.354139
  H      -7.130694      3.474476     -1.179664
  H      -5.397189      2.730910     -2.829654
  H      -3.365190      1.531812     -2.029599
  H      -3.070932      0.999628      0.347077
  H      -4.445945     -0.546424      6.321316
  H      -3.528717     -1.377981      7.596623
  H      -5.603838     -0.701458      8.559179
  H      -4.398034      0.456529      9.217765
  H      -7.614462      5.343300      7.699222
  H     -10.598261      4.582425      4.322566
  H     -11.165245      2.624385      2.869718
  H     -10.012246      0.444619      3.216479
  H      -8.317956      0.181254      4.995032
  N      -2.002357      2.731400      3.700724
  H      -2.249469      3.721332      3.635843
  H      -1.670546      2.397905      2.794284
98
Coordinates from ORCA-job orca E -6652.235899883918
  N      -2.373141      3.395059      6.246318
  Mo     -2.347921      1.613284      5.409981
  N      -2.790198      0.514693      7.022259
  C      -1.705668      0.354705      7.990117
  C      -0.735394      1.526761      7.909896
  N      -0.390820      1.826630      6.483514
  C       0.034793      3.242318      6.281254
  C      -1.167385      4.152626      6.528824
  C       0.637123      0.883633      5.953764
  C       0.254733      0.545301      4.514564
  N      -1.165503      0.298709      4.533988
  H      -1.097821      5.055392      5.899579
  H      -1.191772      4.493905      7.580424
  H       0.370008      3.320402      5.240021
  H       0.879518      3.487938      6.945461
  H       0.818308     -0.331982      4.159527
  H       0.494176      1.394130      3.848419
  H       0.609909     -0.030158      6.561579
  H       1.638393      1.332327      6.042269
  H      -2.083055      0.292039      9.026793
  H      -1.177808     -0.602667      7.798974
  H      -1.207998      2.420799      8.332808
  H       0.184762      1.324340      8.481417
  C      -3.527011      3.715089      7.066394
  C      -4.107584      5.103044      6.809685
  O      -4.906882      5.154548      5.605255
  C      -4.328415      5.646927      4.496098
  O      -3.138013      5.896691      4.381758
  C      -5.353667      5.930181      3.424204
  N      -6.567969      6.233882      3.860951
  C      -7.483400      6.608290      2.930989
  N      -7.298231      6.714375      1.629646
  C      -6.062345      6.381614      1.160806
  C      -5.820687      6.458298     -0.232697
  C      -4.589788      6.104774     -0.738858
  C      -3.556718      5.665275      0.122676
  C      -3.754517      5.594952      1.485371
  C      -5.008407      5.957906      2.040424
  C      -1.717228     -0.988152      4.165639
  C      -2.290424     -1.055092      2.749663
  O      -3.283742     -0.063205      2.309336
  C      -3.948003      0.777793      3.074607
  O      -3.880243      0.757818      4.339706
  C      -4.892267      1.675342      2.374921
  N      -5.796252      2.215495      3.195852
  C      -6.778936      2.949490      2.637276
  N      -6.980964      3.163370      1.347500
  C      -6.041255      2.667762      0.494020
  C      -6.200317      2.915779     -0.891791
  C      -5.243575      2.490376     -1.786225
  C      -4.092327      1.812760     -1.325199
  C      -3.922634      1.527561      0.015900
  C      -4.901947      1.921280      0.961019
  C      -3.912335     -0.382631      7.257638
  C      -4.905800      0.114491      8.306346
  O      -5.645890      1.263211      7.824991
  C      -6.769044      0.988656      7.120274
  O      -7.157725     -0.140303      6.878253
  C      -7.479757      2.253881      6.697929
  N      -7.146377      3.359581      7.351541
  C      -7.814010      4.495439      7.028060
  N      -8.763429      4.633524      6.125152
  C      -9.098195      3.516427      5.420172
  C     -10.081838      3.628361      4.406011
  C     -10.428824      2.525013      3.658291
  C      -9.808070      1.275248      3.895612
  C      -8.850978      1.130313      4.878097
  C      -8.472093      2.245849      5.670219
  H      -3.255693      3.671072      8.142422
  H      -4.327080      2.977038      6.912896
  H      -3.326830      5.873569      6.762093
  H      -4.812131      5.335066      7.617988
  H      -8.476036      6.853942      3.318716
  H      -6.637435      6.790300     -0.874037
  H      -4.406843      6.156142     -1.813107
  H      -2.591001      5.383957     -0.299592
  H      -2.945829      5.284040      2.141997
  H      -2.474928     -1.303515      4.896506
  H      -0.925904     -1.761153      4.180005
  H      -2.774696     -2.029552      2.590867
  H      -1.492257     -0.933062      2.005283
  H      -7.497759      3.389596      3.330415
  H      -7.086295      3.467077     -1.207748
  H      -5.361833      2.690732     -2.851991
  H      -3.328149      1.504690     -2.040247
  H      -3.030784      0.999319      0.341175
  H      -4.458215     -0.536163      6.316238
  H      -3.546066     -1.372859      7.591565
  H      -5.609413     -0.687817      8.565626
  H      -4.398742      0.472335      9.211731
  H      -7.528350      5.390353      7.587897
  H     -10.535537      4.606016      4.241532
  H     -11.179976      2.612570      2.872138
  H     -10.089009      0.414801      3.286802
  H      -8.379183      0.167531      5.054547
  N      -1.983783      2.733579      3.704887
  H      -2.216035      3.726082      3.647692
  H      -1.662677      2.400863      2.793841
98
Coordinates from ORCA-job orca E -6652.235705818593
  N      -2.410002      3.388637      6.231336
  Mo     -2.358059      1.608540      5.394089
  N      -2.797792      0.499104      7.001433
  C      -1.717198      0.343182      7.973886
  C      -0.758449      1.524398      7.906383
  N      -0.410885      1.837028      6.483807
  C      -0.000507      3.258477      6.288604
  C      -1.214328      4.155300      6.534251
  C       0.631542      0.907982      5.956646
  C       0.262964      0.571949      4.513421
  N      -1.154940      0.311523      4.519481
  H      -1.146679      5.063387      5.912416
  H      -1.251567      4.489750      7.587961
  H       0.334708      3.340976      5.247670
  H       0.840817      3.510930      6.954386
  H       0.837643     -0.299313      4.160958
  H       0.501323      1.424291      3.851265
  H       0.610585     -0.009030      6.559695
  H       1.627081      1.367527      6.054178
  H      -2.100757      0.272625      9.007821
  H      -1.180855     -0.609185      7.781182
  H      -1.241799      2.410522      8.333023
  H       0.162043      1.328038      8.479574
  C      -3.583459      3.696074      7.028510
  C      -4.167081      5.082358      6.771324
  O      -4.927658      5.141464      5.543081
  C      -4.322542      5.641250      4.451996
  O      -3.129843      5.892325      4.366330
  C      -5.325788      5.911938      3.356925
  N      -6.551655      6.198839      3.770701
  C      -7.456417      6.556568      2.825125
  N      -7.249202      6.666385      1.527496
  C      -6.002510      6.344014      1.079888
  C      -5.742210      6.413176     -0.310603
  C      -4.504441      6.058010     -0.798274
  C      -3.482967      5.625349      0.080113
  C      -3.697287      5.566590      1.440798
  C      -4.958597      5.932109      1.977771
  C      -1.694167     -0.974790      4.130130
  C      -2.252892     -1.028961      2.707464
  O      -3.262187     -0.050552      2.272640
  C      -3.938517      0.776870      3.041366
  O      -3.879180      0.747590      4.307598
  C      -4.888442      1.668957      2.339468
  N      -5.824119      2.178687      3.145006
  C      -6.810626      2.896499      2.569565
  N      -6.983375      3.123939      1.278033
  C      -6.010973      2.662058      0.442659
  C      -6.134569      2.933077     -0.942017
  C      -5.144010      2.542944     -1.815867
  C      -3.992113      1.881230     -1.333713
  C      -3.854530      1.577589      0.006958
  C      -4.868915      1.933984      0.929417
  C      -3.915202     -0.404261      7.236469
  C      -4.895891      0.081734      8.301667
  O      -5.628194      1.243939      7.844769
  C      -6.763272      0.983602      7.155996
  O      -7.166832     -0.140823      6.918119
  C      -7.494375      2.254978      6.793914
  N      -7.146149      3.345761      7.464807
  C      -7.831308      4.484630      7.192964
  N      -8.813254      4.637611      6.327983
  C      -9.164552      3.536343      5.605712
  C     -10.179838      3.666371      4.625186
  C     -10.540081      2.580470      3.858027
  C      -9.900359      1.331301      4.039838
  C      -8.910302      1.169359      4.986248
  C      -8.517685      2.266409      5.797490
  H      -3.335341      3.643688      8.109977
  H      -4.376870      2.955728      6.849808
  H      -3.393325      5.861120      6.759556
  H      -4.900471      5.297289      7.559423
  H      -8.458770      6.787877      3.195661
  H      -6.552230      6.736555     -0.964821
  H      -4.307395      6.101799     -1.870354
  H      -2.511938      5.340190     -0.327188
  H      -2.896241      5.264320      2.109845
  H      -2.455230     -1.306320      4.850292
  H      -0.896802     -1.741547      4.141166
  H      -2.715746     -2.009916      2.526891
  H      -1.449733     -0.878220      1.974021
  H      -7.552434      3.319448      3.249197
  H      -7.019428      3.476524     -1.273711
  H      -5.235491      2.761065     -2.880751
  H      -3.200330      1.604159     -2.031185
  H      -2.958741      1.067878      0.351158
  H      -4.470250     -0.551007      6.299032
  H      -3.543203     -1.396574      7.557290
  H      -5.604213     -0.718264      8.556177
  H      -4.377498      0.420913      9.207515
  H      -7.529402      5.368020      7.762452
  H     -10.647932      4.643354      4.502134
  H     -11.317470      2.681629      3.099527
  H     -10.192372      0.485531      3.415881
  H      -8.422008      0.207771      5.119052
  N      -1.988943      2.739532      3.698229
  H      -2.239067      3.727007      3.638058
  H      -1.667791      2.408827      2.786526
98
Coordinates from ORCA-job orca E -6652.235771868151
  N      -2.422764      3.398077      6.267422
  Mo     -2.371080      1.627582      5.408547
  N      -2.794846      0.497707      7.004671
  C      -1.706559      0.336077      7.968030
  C      -0.754293      1.523591      7.907163
  N      -0.416840      1.852808      6.485975
  C      -0.012930      3.278091      6.307706
  C      -1.228473      4.167718      6.566749
  C       0.624937      0.934123      5.940545
  C       0.247139      0.613228      4.496155
  N      -1.169140      0.344418      4.512385
  H      -1.168958      5.080737      5.951026
  H      -1.261532      4.492949      7.623125
  H       0.322437      3.377945      5.268432
  H       0.827485      3.525718      6.976724
  H       0.823595     -0.249537      4.126503
  H       0.472883      1.476143      3.843435
  H       0.610293      0.010102      6.533091
  H       1.619414      1.396113      6.036958
  H      -2.081396      0.249777      9.003909
  H      -1.165412     -0.610139      7.759154
  H      -1.239289      2.403093      8.346386
  H       0.170087      1.324955      8.473199
  C      -3.596517      3.707111      7.062874
  C      -4.179357      5.090658      6.788575
  O      -4.939704      5.133834      5.559380
  C      -4.327887      5.612202      4.461701
  O      -3.130375      5.836242      4.371253
  C      -5.322917      5.875050      3.355453
  N      -6.548441      6.183447      3.755437
  C      -7.443856      6.529999      2.796015
  N      -7.230283      6.602149      1.496904
  C      -5.982503      6.264321      1.065061
  C      -5.711049      6.305925     -0.324351
  C      -4.467420      5.948176     -0.794277
  C      -3.451372      5.537904      0.100914
  C      -3.678080      5.502376      1.460519
  C      -4.945652      5.871400      1.979183
  C      -1.700962     -0.945316      4.124465
  C      -2.271732     -0.998600      2.706963
  O      -3.285429     -0.020173      2.283552
  C      -3.962349      0.799222      3.061430
  O      -3.890776      0.765717      4.325866
  C      -4.924746      1.687910      2.375707
  N      -5.843977      2.194634      3.201527
  C      -6.841974      2.913729      2.650101
  N      -7.044633      3.141603      1.362601
  C      -6.091214      2.679979      0.505215
  C      -6.252049      2.941128     -0.878013
  C      -5.284498      2.546842     -1.775036
  C      -4.119671      1.889189     -1.319343
  C      -3.947162      1.591458      0.018483
  C      -4.936914      1.952833      0.965681
  C      -3.905419     -0.415461      7.232217
  C      -4.888691      0.047348      8.305451
  O      -5.633447      1.210776      7.870037
  C      -6.753531      0.961434      7.151479
  O      -7.122104     -0.156779      6.837923
  C      -7.471714      2.240184      6.788265
  N      -7.168980      3.307925      7.515681
  C      -7.851580      4.450227      7.252715
  N      -8.787671      4.628877      6.342874
  C      -9.089828      3.553329      5.562522
  C     -10.057300      3.712601      4.539255
  C     -10.371216      2.653150      3.717156
  C      -9.733401      1.400968      3.887562
  C      -8.791817      1.209756      4.877149
  C      -8.445485      2.279987      5.743595
  H      -3.350959      3.664913      8.145226
  H      -4.387825      2.963961      6.889015
  H      -3.402482      5.866238      6.763290
  H      -4.910669      5.318933      7.574438
  H      -8.444768      6.785953      3.155000
  H      -6.516071      6.614769     -0.991670
  H      -4.261415      5.971946     -1.865381
  H      -2.475087      5.251242     -0.292518
  H      -2.882105      5.215486      2.142388
  H      -2.453754     -1.283915      4.849982
  H      -0.897686     -1.706106      4.127324
  H      -2.735613     -1.979899      2.530166
  H      -1.475331     -0.846895      1.966077
  H      -7.573808      3.326797      3.346950
  H      -7.147023      3.479369     -1.189611
  H      -5.404586      2.757355     -2.838684
  H      -3.347140      1.606585     -2.036022
  H      -3.044998      1.078177      0.340088
  H      -4.460953     -0.552546      6.293869
  H      -3.526440     -1.409740      7.539091
  H      -5.589048     -0.763464      8.546209
  H      -4.372407      0.376351      9.216613
  H      -7.589193      5.313655      7.870552
  H     -10.525193      4.691158      4.428088
  H     -11.109900      2.777814      2.924122
  H      -9.989266      0.575713      3.221559
  H      -8.307305      0.245315      5.002539
  N      -2.023044      2.778322      3.721383
  H      -2.255584      3.771758      3.682646
  H      -1.698761      2.462212      2.805664
98
Coordinates from ORCA-job orca E -6652.235908006286
  N      -2.363202      3.403979      6.259448
  Mo     -2.341667      1.624957      5.417495
  N      -2.783999      0.514953      7.022785
  C      -1.702786      0.355116      7.994710
  C      -0.731670      1.528949      7.918764
  N      -0.387300      1.830558      6.492575
  C       0.043509      3.244272      6.292718
  C      -1.156079      4.158152      6.540416
  C       0.638851      0.883426      5.963596
  C       0.260566      0.552663      4.521492
  N      -1.161368      0.313986      4.532805
  H      -1.082220      5.060267      5.909746
  H      -1.181672      4.504520      7.590304
  H       0.374293      3.324282      5.250202
  H       0.892174      3.484901      6.953849
  H       0.820410     -0.326938      4.165936
  H       0.508045      1.403152      3.860039
  H       0.602709     -0.032554      6.567959
  H       1.642128      1.326381      6.059499
  H      -2.083818      0.294390      9.030213
  H      -1.173480     -0.602199      7.807671
  H      -1.203512      2.422981      8.343225
  H       0.188361      1.325266      8.490327
  C      -3.517127      3.728491      7.078660
  C      -4.094468      5.118177      6.819799
  O      -4.888108      5.180886      5.613871
  C      -4.300245      5.653735      4.501895
  O      -3.105566      5.880007      4.386034
  C      -5.323814      5.949385      3.430000
  N      -6.541493      6.246783      3.862768
  C      -7.461187      6.602761      2.931031
  N      -7.276849      6.700025      1.627705
  C      -6.036988      6.375851      1.163543
  C      -5.797560      6.434068     -0.231780
  C      -4.566653      6.075773     -0.735682
  C      -3.531746      5.648160      0.131083
  C      -3.726628      5.597916      1.495225
  C      -4.980231      5.966072      2.047098
  C      -1.717593     -0.969989      4.157696
  C      -2.292372     -1.031034      2.742215
  O      -3.297950     -0.048866      2.310302
  C      -3.957629      0.792618      3.080297
  O      -3.878607      0.776973      4.345614
  C      -4.913006      1.683051      2.383828
  N      -5.811175      2.226764      3.209997
  C      -6.797095      2.960513      2.655574
  N      -7.009436      3.170046      1.365888
  C      -6.076309      2.669776      0.507427
  C      -6.241883      2.920016     -0.877664
  C      -5.294021      2.489034     -1.778725
  C      -4.144378      1.803128     -1.325279
  C      -3.966294      1.519818      0.015176
  C      -4.935759      1.921672      0.968022
  C      -3.905008     -0.386960      7.249113
  C      -4.908817      0.106121      8.289445
  O      -5.646356      1.255205      7.803066
  C      -6.768831      0.978167      7.096742
  O      -7.148923     -0.151066      6.842502
  C      -7.477327      2.241566      6.666150
  N      -7.141554      3.348749      7.315988
  C      -7.813806      4.483405      6.998123
  N      -8.771137      4.618590      6.102083
  C      -9.106880      3.499781      5.399237
  C     -10.099132      3.609721      4.392359
  C     -10.445735      2.506869      3.643508
  C      -9.821147      1.257738      3.877621
  C      -8.860819      1.113547      4.857069
  C      -8.477864      2.229804      5.646823
  H      -3.247017      3.686166      8.155148
  H      -4.319615      2.994148      6.924396
  H      -3.308738      5.884379      6.777425
  H      -4.803375      5.351069      7.624522
  H      -8.458061      6.835272      3.318044
  H      -6.616147      6.754541     -0.877340
  H      -4.385552      6.111528     -1.811371
  H      -2.565485      5.363587     -0.288935
  H      -2.917887      5.294804      2.157715
  H      -2.475020     -1.288702      4.888138
  H      -0.927334     -1.744283      4.167402
  H      -2.765755     -2.009842      2.576811
  H      -1.496588     -0.893634      1.997904
  H      -7.504430      3.415905      3.353195
  H      -7.124895      3.480047     -1.187418
  H      -5.417140      2.692436     -2.843765
  H      -3.386563      1.489647     -2.045364
  H      -3.074788      0.987335      0.335187
  H      -4.444945     -0.540755      6.304201
  H      -3.538682     -1.376584      7.584795
  H      -5.613430     -0.697916      8.540228
  H      -4.410758      0.462691      9.200522
  H      -7.523512      5.379113      7.556293
  H     -10.555924      4.586832      4.230848
  H     -11.199753      2.593794      2.859432
  H     -10.103233      0.395942      3.270431
  H      -8.388331      0.150186      5.032145
  N      -1.972900      2.753711      3.720969
  H      -2.202878      3.748681      3.664317
  H      -1.653367      2.419602      2.810303
98
Coordinates from ORCA-job orca E -6652.236040687510
  N      -2.375782      3.407889      6.271228
  Mo     -2.336765      1.640559      5.405750
  N      -2.788226      0.508762      6.993779
  C      -1.713077      0.337192      7.969924
  C      -0.746226      1.514018      7.918877
  N      -0.390812      1.841372      6.501199
  C       0.032147      3.261637      6.327739
  C      -1.175720      4.163585      6.580626
  C       0.645411      0.910601      5.964599
  C       0.277151      0.598164      4.515982
  N      -1.142066      0.344520      4.516760
  H      -1.102123      5.078447      5.969143
  H      -1.212509      4.485934      7.637990
  H       0.374519      3.358108      5.290381
  H       0.871121      3.497814      7.002447
  H       0.848650     -0.269096      4.149098
  H       0.517105      1.461378      3.868916
  H       0.614216     -0.014548      6.554777
  H       1.644536      1.360118      6.071701
  H      -2.101392      0.258788      9.001547
  H      -1.180723     -0.616118      7.771213
  H      -1.225055      2.398578      8.354590
  H       0.170340      1.304581      8.493772
  C      -3.542829      3.715464      7.077216
  C      -4.123655      5.104713      6.827924
  O      -4.906853      5.165274      5.614247
  C      -4.315686      5.658835      4.513071
  O      -3.124078      5.907993      4.410672
  C      -5.330479      5.928563      3.428117
  N      -6.547367      6.239631      3.851741
  C      -7.459268      6.589935      2.909567
  N      -7.268637      6.664605      1.606740
  C      -6.030267      6.321332      1.151436
  C      -5.785513      6.355949     -0.243063
  C      -4.554618      5.983478     -0.735946
  C      -3.524144      5.568015      0.140732
  C      -3.724320      5.540679      1.504664
  C      -4.978979      5.921902      2.045750
  C      -1.681604     -0.945821      4.141578
  C      -2.246931     -1.013181      2.722327
  O      -3.252707     -0.035028      2.280563
  C      -3.929354      0.798260      3.044299
  O      -3.853107      0.789894      4.308515
  C      -4.889227      1.678848      2.343785
  N      -5.791954      2.220263      3.166864
  C      -6.786440      2.938271      2.608882
  N      -7.003329      3.134093      1.318338
  C      -6.067305      2.637063      0.462066
  C      -6.241761      2.869074     -0.924677
  C      -5.290820      2.441588     -1.824299
  C      -4.129470      1.778610     -1.367177
  C      -3.943520      1.510811     -0.024555
  C      -4.916035      1.907399      0.926683
  C      -3.910177     -0.394698      7.205755
  C      -4.910509      0.082551      8.257132
  O      -5.641614      1.244184      7.793894
  C      -6.758544      0.985928      7.073406
  O      -7.149626     -0.137799      6.811929
  C      -7.486443      2.258511      6.705918
  N      -7.155236      3.343208      7.395185
  C      -7.836751      4.483795      7.121367
  N      -8.800445      4.644658      6.237457
  C      -9.134083      3.550400      5.496718
  C     -10.130805      3.689919      4.498603
  C     -10.474145      2.612344      3.712533
  C      -9.837099      1.361591      3.894694
  C      -8.867076      1.189976      4.859986
  C      -8.490845      2.278456      5.690178
  H      -3.287163      3.659013      8.156453
  H      -4.339530      2.978165      6.902589
  H      -3.344904      5.878148      6.798473
  H      -4.840374      5.326616      7.628745
  H      -8.454186      6.841475      3.287551
  H      -6.600350      6.669126     -0.896321
  H      -4.369688      6.000680     -1.811021
  H      -2.558140      5.272473     -0.271315
  H      -2.917667      5.249441      2.172964
  H      -2.440035     -1.270671      4.867714
  H      -0.883933     -1.712237      4.156704
  H      -2.715681     -1.994051      2.556255
  H      -1.446505     -0.875806      1.983144
  H      -7.499537      3.386128      3.303394
  H      -7.134596      3.411437     -1.237151
  H      -5.421442      2.629112     -2.891015
  H      -3.369385      1.469196     -2.086109
  H      -3.043219      0.995458      0.297786
  H      -4.450741     -0.530552      6.258373
  H      -3.544861     -1.390671      7.523059
  H      -5.619109     -0.722515      8.493477
  H      -4.409797      0.418917      9.174139
  H      -7.550079      5.360973      7.708533
  H     -10.596951      4.667991      4.376370
  H     -11.235465      2.721300      2.938846
  H     -10.115979      0.521760      3.256704
  H      -8.382410      0.226579      4.993503
  N      -1.952786      2.789686      3.729540
  H      -2.180830      3.783897      3.684731
  H      -1.635069      2.465121      2.814436
98
Coordinates from ORCA-job orca E -6652.236124885936
  N      -2.388911      3.405013      6.273751
  Mo     -2.348624      1.637738      5.408045
  N      -2.792997      0.502446      6.996124
  C      -1.715549      0.331835      7.969835
  C      -0.751920      1.510864      7.918430
  N      -0.401207      1.840115      6.500295
  C       0.019355      3.261172      6.327298
  C      -1.189117      4.162123      6.582075
  C       0.635274      0.910910      5.961315
  C       0.266171      0.600411      4.512497
  N      -1.153046      0.346238      4.513786
  H      -1.116512      5.076363      5.969444
  H      -1.225250      4.486313      7.638927
  H       0.358943      3.359077      5.289160
  H       0.859955      3.497759      6.999882
  H       0.837292     -0.266474      4.144146
  H       0.506100      1.464254      3.866178
  H       0.604149     -0.015205      6.549920
  H       1.634118      1.360908      6.068892
  H      -2.101674      0.251153      9.002093
  H      -1.181397     -0.619919      7.768588
  H      -1.231663      2.393843      8.356071
  H       0.166773      1.302941      8.490436
  C      -3.560950      3.717107      7.070829
  C      -4.137057      5.106619      6.811095
  O      -4.907516      5.166770      5.589411
  C      -4.305443      5.650300      4.489301
  O      -3.110025      5.882279      4.390745
  C      -5.314172      5.922219      3.398166
  N      -6.534341      6.227940      3.816158
  C      -7.444265      6.574392      2.871085
  N      -7.249205      6.650676      1.568944
  C      -6.007538      6.313715      1.118521
  C      -5.758465      6.350411     -0.275277
  C      -4.524157      5.985356     -0.764635
  C      -3.494382      5.575745      0.115488
  C      -3.698457      5.546818      1.478803
  C      -4.957076      5.919649      2.016771
  C      -1.692879     -0.941796      4.130330
  C      -2.257888     -0.999428      2.710742
  O      -3.270890     -0.024516      2.278523
  C      -3.945967      0.804756      3.048067
  O      -3.868274      0.790642      4.312543
  C      -4.906910      1.687412      2.351305
  N      -5.815544      2.221456      3.172687
  C      -6.808797      2.940500      2.612777
  N      -7.017850      3.144470      1.322129
  C      -6.074935      2.655777      0.468611
  C      -6.239394      2.897561     -0.917696
  C      -5.280947      2.478437     -1.813300
  C      -4.121603      1.814336     -1.352517
  C      -3.945120      1.537596     -0.010573
  C      -4.925594      1.925507      0.936044
  C      -3.912453     -0.402340      7.214049
  C      -4.902003      0.071834      8.276526
  O      -5.637980      1.234781      7.825735
  C      -6.765018      0.977227      7.121387
  O      -7.145829     -0.145521      6.841015
  C      -7.483610      2.250375      6.740183
  N      -7.152553      3.338589      7.423841
  C      -7.831575      4.478382      7.140918
  N      -8.791003      4.635420      6.251371
  C      -9.123375      3.537121      5.515923
  C     -10.114612      3.671924      4.511671
  C     -10.456723      2.589552      3.731557
  C      -9.824781      1.338064      3.926690
  C      -8.860302      1.170853      4.898296
  C      -8.484144      2.265127      5.721036
  H      -3.313476      3.664729      8.152330
  H      -4.357922      2.980682      6.892478
  H      -3.355984      5.878017      6.787758
  H      -4.861690      5.331995      7.604006
  H      -8.440935      6.824216      3.245709
  H      -6.573264      6.659071     -0.930770
  H      -4.335846      6.004058     -1.839107
  H      -2.525182      5.285895     -0.293102
  H      -2.892384      5.261221      2.149450
  H      -2.450729     -1.272205      4.854552
  H      -0.894887     -1.708004      4.139922
  H      -2.719910     -1.981842      2.535276
  H      -1.458182     -0.849448      1.973207
  H      -7.527472      3.382875      3.305415
  H      -7.129749      3.441859     -1.233074
  H      -5.403776      2.673951     -2.879520
  H      -3.355565      1.511666     -2.068025
  H      -3.045875      1.022170      0.315437
  H      -4.460932     -0.537719      6.271141
  H      -3.543627     -1.398329      7.527181
  H      -5.608119     -0.733887      8.518191
  H      -4.391393      0.405356      9.189090
  H      -7.545720      5.358644      7.723661
  H     -10.577608      4.650327      4.380292
  H     -11.213556      2.695023      2.952974
  H     -10.102971      0.494074      3.293881
  H      -8.379323      0.206999      5.042014
  N      -1.970356      2.790502      3.732959
  H      -2.197005      3.785010      3.690803
  H      -1.654567      2.467130      2.816811
98
Coordinates from ORCA-job orca E -6652.236178695204
  N      -2.378659      3.409722      6.292254
  Mo     -2.341721      1.647302      5.416258
  N      -2.787528      0.502362      6.997042
  C      -1.711709      0.327937      7.972067
  C      -0.747292      1.507018      7.926445
  N      -0.394844      1.841715      6.509881
  C       0.028959      3.262666      6.344986
  C      -1.178124      4.164520      6.601876
  C       0.640034      0.912742      5.967104
  C       0.271428      0.611113      4.516141
  N      -1.148194      0.358812      4.514754
  H      -1.104273      5.080292      5.991488
  H      -1.214318      4.486164      7.659407
  H       0.371027      3.366305      5.308246
  H       0.868551      3.493782      7.020754
  H       0.841755     -0.253904      4.142273
  H       0.511960      1.479203      3.875803
  H       0.605623     -0.016501      6.550663
  H       1.639824      1.359739      6.078346
  H      -2.099276      0.243507      9.003451
  H      -1.177195     -0.623095      7.768420
  H      -1.226850      2.388802      8.367060
  H       0.170537      1.296136      8.498781
  C      -3.550295      3.723197      7.089150
  C      -4.126536      5.111876      6.824403
  O      -4.901094      5.167180      5.605145
  C      -4.300944      5.643230      4.500723
  O      -3.105879      5.875057      4.399028
  C      -5.312740      5.921479      3.413575
  N      -6.529559      6.236708      3.834766
  C      -7.441397      6.582570      2.890987
  N      -7.252189      6.646185      1.587133
  C      -6.013492      6.301525      1.134365
  C      -5.769582      6.325978     -0.260687
  C      -4.537496      5.955169     -0.751563
  C      -3.504808      5.551663      0.128216
  C      -3.704435      5.533177      1.492423
  C      -4.960848      5.911175      2.031448
  C      -1.688023     -0.929680      4.132431
  C      -2.255698     -0.987547      2.713982
  O      -3.271528     -0.014769      2.283920
  C      -3.946595      0.813871      3.054753
  O      -3.860611      0.804596      4.318518
  C      -4.915363      1.691006      2.362904
  N      -5.814361      2.228256      3.192970
  C      -6.815537      2.943027      2.642806
  N      -7.042467      3.139354      1.353704
  C      -6.109964      2.647387      0.490576
  C      -6.294525      2.879930     -0.894990
  C      -5.348147      2.457165     -1.801512
  C      -4.181112      1.798177     -1.352896
  C      -3.985193      1.529761     -0.011923
  C      -4.952825      1.921644      0.946475
  C      -3.907418     -0.403727      7.207381
  C      -4.905607      0.068869      8.262522
  O      -5.639744      1.231203      7.805846
  C      -6.757637      0.974601      7.086029
  O      -7.139983     -0.147886      6.806419
  C      -7.473142      2.248929      6.702693
  N      -7.145618      3.334214      7.392599
  C      -7.820726      4.476132      7.109088
  N      -8.772148      4.638403      6.211788
  C      -9.099714      3.543626      5.469016
  C     -10.083025      3.684522      4.457776
  C     -10.420828      2.606220      3.670312
  C      -9.793606      1.352329      3.866206
  C      -8.838592      1.178624      4.846057
  C      -8.466251      2.268830      5.676091
  H      -3.302533      3.674143      8.170712
  H      -4.346877      2.986161      6.913349
  H      -3.344076      5.881728      6.794007
  H      -4.848055      5.342422      7.618551
  H      -8.435149      6.841188      3.268111
  H      -6.586055      6.631143     -0.915831
  H      -4.353132      5.964670     -1.826927
  H      -2.537055      5.258270     -0.281456
  H      -2.896521      5.251369      2.163120
  H      -2.444486     -1.260554      4.858036
  H      -0.889601     -1.695513      4.140694
  H      -2.716391     -1.970807      2.539421
  H      -1.457657     -0.836124      1.974867
  H      -7.525977      3.387942      3.342907
  H      -7.190659      3.420154     -1.200996
  H      -5.486438      2.645735     -2.867166
  H      -3.424744      1.492047     -2.077281
  H      -3.080853      1.017099      0.303973
  H      -4.449484     -0.538010      6.260713
  H      -3.540355     -1.399965      7.522017
  H      -5.612275     -0.738095      8.497905
  H      -4.402707      0.402908      9.179292
  H      -7.538439      5.353614      7.698072
  H     -10.542185      4.664773      4.326213
  H     -11.170050      2.716887      2.885003
  H     -10.068261      0.511312      3.227779
  H      -8.361998      0.212714      4.990585
  N      -1.960327      2.808222      3.749154
  H      -2.180189      3.805088      3.714052
  H      -1.649240      2.487914      2.830370
98
Coordinates from ORCA-job orca E -6652.236229216862
  N      -2.371733      3.416241      6.306480
  Mo     -2.331118      1.662579      5.413335
  N      -2.787315      0.501372      6.980060
  C      -1.717746      0.317857      7.960258
  C      -0.752885      1.497176      7.931864
  N      -0.391043      1.845743      6.520910
  C       0.035312      3.267854      6.373007
  C      -1.173209      4.167730      6.630376
  C       0.646701      0.921205      5.975669
  C       0.285917      0.633763      4.519851
  N      -1.133443      0.380312      4.507609
  H      -1.095434      5.089265      6.029112
  H      -1.215965      4.479337      7.690702
  H       0.385057      3.381166      5.339858
  H       0.869924      3.491172      7.057402
  H       0.859553     -0.226444      4.140008
  H       0.527867      1.509123      3.890179
  H       0.608641     -0.013640      6.550011
  H       1.646079      1.366564      6.096817
  H      -2.112183      0.224789      8.988294
  H      -1.182418     -0.631806      7.752402
  H      -1.235113      2.374798      8.377975
  H       0.161331      1.280770      8.507976
  C      -3.546686      3.722000      7.101281
  C      -4.126211      5.111059      6.845556
  O      -4.903874      5.170769      5.628507
  C      -4.309439      5.659471      4.526928
  O      -3.116715      5.902540      4.424223
  C      -5.324217      5.931080      3.441467
  N      -6.537860      6.256048      3.864340
  C      -7.451756      6.595244      2.919823
  N      -7.268087      6.639944      1.614399
  C      -6.032551      6.284333      1.160782
  C      -5.794889      6.286025     -0.235472
  C      -4.566356      5.902396     -0.725889
  C      -3.530774      5.509436      0.155379
  C      -3.724529      5.512846      1.520586
  C      -4.977636      5.902781      2.058620
  C      -1.668428     -0.911141      4.128471
  C      -2.232274     -0.975264      2.708789
  O      -3.249344     -0.007067      2.271750
  C      -3.930719      0.822201      3.036801
  O      -3.840675      0.825319      4.300117
  C      -4.903412      1.690307      2.339838
  N      -5.793082      2.243551      3.170165
  C      -6.797199      2.952727      2.619174
  N      -7.037297      3.128894      1.329380
  C      -6.115390      2.620212      0.464847
  C      -6.314494      2.831493     -0.922120
  C      -5.379232      2.392203     -1.832308
  C      -4.208784      1.737849     -1.385819
  C      -3.998623      1.490351     -0.042849
  C      -4.954713      1.899295      0.920064
  C      -3.909532     -0.405312      7.175944
  C      -4.910685      0.056349      8.233554
  O      -5.642231      1.224814      7.788353
  C      -6.760180      0.978229      7.065032
  O      -7.144170     -0.140236      6.772061
  C      -7.473104      2.258343      6.695802
  N      -7.144686      3.334792      7.399022
  C      -7.815296      4.482004      7.126293
  N      -8.763244      4.657455      6.227899
  C      -9.092194      3.571994      5.472147
  C     -10.070954      3.727737      4.458590
  C     -10.408403      2.659865      3.656892
  C      -9.785418      1.402067      3.840361
  C      -8.835028      1.213963      4.822025
  C      -8.463210      2.292980      5.666674
  H      -3.301287      3.665232      8.182923
  H      -4.341104      2.984390      6.918602
  H      -3.345911      5.883133      6.817749
  H      -4.846677      5.335839      7.642306
  H      -8.442942      6.862458      3.297717
  H      -6.613053      6.584016     -0.891821
  H      -4.386983      5.893985     -1.802120
  H      -2.565708      5.207000     -0.254132
  H      -2.914286      5.239089      2.192318
  H      -2.425893     -1.241842      4.853216
  H      -0.868023     -1.674822      4.141098
  H      -2.689756     -1.960447      2.536441
  H      -1.432519     -0.824420      1.971466
  H      -7.497346      3.413579      3.319261
  H      -7.213017      3.369013     -1.226459
  H      -5.528887      2.563995     -2.899274
  H      -3.460811      1.418697     -2.113318
  H      -3.091710      0.981220      0.270911
  H      -4.448695     -0.526937      6.225852
  H      -3.545328     -1.405949      7.479697
  H      -5.618834     -0.752450      8.457922
  H      -4.410092      0.379306      9.155510
  H      -7.531860      5.352070      7.725869
  H     -10.526515      4.710889      4.336425
  H     -11.153891      2.782007      2.869730
  H     -10.059596      0.569605      3.190588
  H      -8.361136      0.245224      4.956475
  N      -1.933374      2.837651      3.763424
  H      -2.151576      3.835226      3.735664
  H      -1.625727      2.522379      2.841728
98
Coordinates from ORCA-job orca E -6652.236334548193
  N      -2.356530      3.426340      6.339188
  Mo     -2.310546      1.690172      5.412409
  N      -2.786697      0.496648      6.950755
  C      -1.732266      0.296604      7.943854
  C      -0.765943      1.474788      7.947908
  N      -0.384871      1.847171      6.548160
  C       0.048789      3.269885      6.431848
  C      -1.160417      4.168992      6.690373
  C       0.656479      0.928019      6.000169
  C       0.315287      0.673988      4.533773
  N      -1.104053      0.422380      4.495728
  H      -1.072403      5.100820      6.106326
  H      -1.215444      4.462760      7.755398
  H       0.412088      3.400682      5.405468
  H       0.875179      3.476787      7.131040
  H       0.893751     -0.177262      4.141407
  H       0.564850      1.564049      3.928408
  H       0.603185     -0.018720      6.553220
  H       1.656255      1.364841      6.146453
  H      -2.142631      0.189972      8.964308
  H      -1.195920     -0.651395      7.731333
  H      -1.253138      2.345357      8.402342
  H       0.140821      1.247803      8.531724
  C      -3.541845      3.726422      7.119890
  C      -4.117593      5.118025      6.867529
  O      -4.893398      5.182103      5.649935
  C      -4.296821      5.664954      4.547288
  O      -3.102147      5.897428      4.442097
  C      -5.310769      5.925859      3.458172
  N      -6.522717      6.259938      3.878356
  C      -7.437271      6.588978      2.931266
  N      -7.257659      6.610596      1.624779
  C      -6.024062      6.244743      1.173709
  C      -5.791671      6.219518     -0.223068
  C      -4.565353      5.825502     -0.710920
  C      -3.525956      5.450991      0.173857
  C      -3.714624      5.479861      1.539545
  C      -4.966691      5.877509      2.074974
  C      -1.630924     -0.868905      4.104117
  C      -2.180125     -0.925144      2.678758
  O      -3.210296      0.028782      2.242005
  C      -3.902501      0.851884      3.005102
  O      -3.802903      0.869677      4.266950
  C      -4.894272      1.697238      2.308483
  N      -5.777756      2.255016      3.143222
  C      -6.797425      2.943890      2.596479
  N      -7.060360      3.094685      1.307890
  C      -6.146392      2.582298      0.437703
  C      -6.370120      2.768817     -0.949082
  C      -5.444479      2.325952     -1.867258
  C      -4.259753      1.691844     -1.429072
  C      -4.025166      1.468861     -0.085845
  C      -4.969858      1.882953      0.886251
  C      -3.914808     -0.407452      7.122820
  C      -4.920434      0.043813      8.181143
  O      -5.645010      1.221239      7.748935
  C      -6.768226      0.986826      7.029993
  O      -7.162654     -0.127604      6.735690
  C      -7.478853      2.273071      6.678088
  N      -7.129611      3.345864      7.377024
  C      -7.795072      4.498992      7.117018
  N      -8.755944      4.683880      6.234461
  C      -9.106838      3.602167      5.483324
  C     -10.099169      3.767867      4.484533
  C     -10.460056      2.703397      3.688474
  C      -9.847371      1.439393      3.862735
  C      -8.882920      1.242075      4.828640
  C      -8.486535      2.317350      5.666735
  H      -3.309762      3.660569      8.203800
  H      -4.334591      2.990510      6.921984
  H      -3.335602      5.888520      6.843332
  H      -4.839115      5.342597      7.663371
  H      -8.426488      6.864685      3.307661
  H      -6.612269      6.504902     -0.881881
  H      -4.390349      5.795596     -1.787417
  H      -2.561995      5.142255     -0.233529
  H      -2.902430      5.219221      2.213851
  H      -2.393474     -1.208455      4.819440
  H      -0.827489     -1.629349      4.118463
  H      -2.619116     -1.915947      2.491043
  H      -1.375310     -0.752889      1.951678
  H      -7.492385      3.407902      3.299139
  H      -7.280128      3.290453     -1.247182
  H      -5.613281      2.478394     -2.934262
  H      -3.519904      1.368866     -2.163105
  H      -3.107517      0.975404      0.221294
  H      -4.447336     -0.512018      6.166910
  H      -3.557994     -1.414319      7.414690
  H      -5.633199     -0.764844      8.391125
  H      -4.423014      0.351801      9.109867
  H      -7.495929      5.365394      7.714296
  H     -10.547320      4.755268      4.369806
  H     -11.216364      2.832996      2.913014
  H     -10.140165      0.609645      3.217715
  H      -8.415919      0.268971      4.955263
  N      -1.880932      2.894592      3.797572
  H      -2.084739      3.895295      3.786739
  H      -1.566639      2.590157      2.874408
98
Coordinates from ORCA-job orca E -6652.236492202713
  N      -2.341808      3.436071      6.384238
  Mo     -2.288023      1.722458      5.416865
  N      -2.785062      0.489826      6.920454
  C      -1.746555      0.269295      7.925959
  C      -0.781696      1.447250      7.969566
  N      -0.379720      1.849343      6.583911
  C       0.060804      3.272726      6.507043
  C      -1.150172      4.169597      6.767066
  C       0.666356      0.938050      6.030901
  C       0.347459      0.723628      4.553071
  N      -1.071378      0.474670      4.484433
  H      -1.051382      5.112343      6.202149
  H      -1.219806      4.443754      7.836642
  H       0.440193      3.425544      5.489605
  H       0.876826      3.459326      7.223736
  H       0.931866     -0.116517      4.145921
  H       0.605562      1.630259      3.976862
  H       0.597143     -0.022358      6.557877
  H       1.665750      1.365213      6.205524
  H      -2.173536      0.142387      8.937148
  H      -1.207206     -0.674774      7.703829
  H      -1.276756      2.308021      8.433830
  H       0.117044      1.209325      8.561408
  C      -3.542729      3.732056      7.141638
  C      -4.116328      5.122586      6.877909
  O      -4.885335      5.177650      5.655957
  C      -4.285252      5.648656      4.550610
  O      -3.090399      5.881200      4.447398
  C      -5.300209      5.911762      3.462874
  N      -6.502799      6.275427      3.884958
  C      -7.417343      6.605408      2.938189
  N      -7.247369      6.597903      1.630124
  C      -6.023674      6.201053      1.177559
  C      -5.802722      6.141644     -0.219992
  C      -4.587937      5.713889     -0.708513
  C      -3.548541      5.340137      0.176576
  C      -3.725326      5.402772      1.542847
  C      -4.966279      5.833473      2.078733
  C      -1.590526     -0.815004      4.075733
  C      -2.124644     -0.857173      2.644667
  O      -3.175339      0.076572      2.213521
  C      -3.878451      0.891662      2.976535
  O      -3.762406      0.927782      4.236691
  C      -4.890877      1.712561      2.282974
  N      -5.759661      2.286547      3.123279
  C      -6.792118      2.960105      2.582768
  N      -7.083213      3.079819      1.296717
  C      -6.185519      2.551461      0.419709
  C      -6.437936      2.708372     -0.965709
  C      -5.529084      2.251154     -1.893530
  C      -4.332478      1.631795     -1.466438
  C      -4.069301      1.438818     -0.123878
  C      -4.996124      1.868140      0.858819
  C      -3.917178     -0.413976      7.063909
  C      -4.926915      0.018512      8.126238
  O      -5.645953      1.206590      7.715546
  C      -6.769391      0.988483      6.992162
  O      -7.163803     -0.119153      6.673481
  C      -7.480485      2.282063      6.669566
  N      -7.130307      3.340098      7.390298
  C      -7.796633      4.498129      7.155734
  N      -8.758038      4.701538      6.277818
  C      -9.110070      3.635699      5.504945
  C     -10.101850      3.822352      4.509158
  C     -10.464825      2.774024      3.692878
  C      -9.854945      1.505751      3.843047
  C      -8.889943      1.288426      4.804090
  C      -8.490465      2.347057      5.661713
  H      -3.330635      3.664313      8.229516
  H      -4.330586      2.994291      6.928620
  H      -3.333577      5.892315      6.853622
  H      -4.842552      5.353666      7.667674
  H      -8.397533      6.909225      3.316364
  H      -6.623796      6.426901     -0.878243
  H      -4.422599      5.655950     -1.785339
  H      -2.593518      5.004569     -0.230665
  H      -2.913523      5.141094      2.217402
  H      -2.357852     -1.166728      4.780170
  H      -0.784207     -1.572430      4.088609
  H      -2.537598     -1.854629      2.434351
  H      -1.316006     -0.652751      1.930235
  H      -7.472240      3.441015      3.288569
  H      -7.355302      3.221528     -1.255774
  H      -5.720301      2.380656     -2.959764
  H      -3.605887      1.297089     -2.208416
  H      -3.142444      0.957526      0.174757
  H      -4.443036     -0.496964      6.102092
  H      -3.566298     -1.428015      7.337842
  H      -5.642887     -0.792068      8.317100
  H      -4.432400      0.305593      9.063158
  H      -7.498014      5.351564      7.771605
  H     -10.548612      4.812478      4.414062
  H     -11.221010      2.919865      2.920224
  H     -10.149893      0.688827      3.182844
  H      -8.424458      0.312345      4.912088
  N      -1.822171      2.965331      3.849045
  H      -2.010124      3.969293      3.862747
  H      -1.505466      2.676898      2.921563
98
Coordinates from ORCA-job orca E -6652.236748800548
  N      -2.320416      3.438898      6.426573
  Mo     -2.264132      1.743418      5.427831
  N      -2.782465      0.483628      6.905573
  C      -1.758776      0.247071      7.923035
  C      -0.794661      1.423181      7.997056
  N      -0.373058      1.841524      6.622162
  C       0.078097      3.262805      6.572960
  C      -1.131023      4.163146      6.831672
  C       0.673499      0.929827      6.070254
  C       0.377762      0.747055      4.583028
  N      -1.041436      0.509624      4.483967
  H      -1.019830      5.111054      6.277144
  H      -1.211275      4.427887      7.903024
  H       0.470277      3.429559      5.562660
  H       0.886756      3.431274      7.302378
  H       0.963033     -0.088412      4.167595
  H       0.651996      1.663306      4.030089
  H       0.582135     -0.039643      6.576826
  H       1.673917      1.342638      6.271522
  H      -2.200542      0.104743      8.925546
  H      -1.217207     -0.694150      7.694295
  H      -1.296885      2.278846      8.462413
  H       0.096346      1.178514      8.597691
  C      -3.537030      3.740858      7.155353
  C      -4.108322      5.127919      6.865198
  O      -4.868272      5.167483      5.637085
  C      -4.268135      5.626322      4.526476
  O      -3.072716      5.855675      4.421634
  C      -5.287713      5.884388      3.440395
  N      -6.483035      6.268122      3.865026
  C      -7.398589      6.601924      2.920887
  N      -7.235273      6.585512      1.611792
  C      -6.019292      6.169475      1.155920
  C      -5.804982      6.102453     -0.242538
  C      -4.600889      5.650455     -0.735147
  C      -3.567486      5.255774      0.147525
  C      -3.736152      5.327405      1.514547
  C      -4.964097      5.788656      2.054701
  C      -1.561563     -0.770549      4.044633
  C      -2.077724     -0.778954      2.607603
  O      -3.160579      0.126753      2.196238
  C      -3.866733      0.934866      2.965274
  O      -3.728888      0.987164      4.222962
  C      -4.905994      1.728630      2.283240
  N      -5.769960      2.299239      3.131398
  C      -6.820700      2.951615      2.600050
  N      -7.133195      3.052959      1.317346
  C      -6.240278      2.530397      0.432300
  C      -6.511683      2.675328     -0.950595
  C      -5.607020      2.228136     -1.887249
  C      -4.395128      1.630733     -1.471953
  C      -4.112148      1.451262     -0.131791
  C      -5.034267      1.870110      0.859818
  C      -3.917498     -0.419127      7.029301
  C      -4.931415      0.004289      8.090687
  O      -5.645419      1.198308      7.690659
  C      -6.768048      0.989364      6.963695
  O      -7.159332     -0.113994      6.626955
  C      -7.477984      2.286765      6.656002
  N      -7.125970      3.336744      7.387415
  C      -7.793270      4.496819      7.167420
  N      -8.754642      4.710441      6.291641
  C      -9.108232      3.653321      5.507783
  C     -10.101123      3.850506      4.515077
  C     -10.470086      2.809301      3.692457
  C      -9.865300      1.537532      3.832567
  C      -8.897476      1.310255      4.788584
  C      -8.490716      2.362098      5.651561
  H      -3.347085      3.682155      8.247994
  H      -4.319409      2.998626      6.933925
  H      -3.323629      5.895658      6.836482
  H      -4.840755      5.372450      7.645247
  H      -8.371543      6.924670      3.302259
  H      -6.624817      6.399865     -0.896946
  H      -4.441641      5.584802     -1.812362
  H      -2.622415      4.894267     -0.260673
  H      -2.931168      5.043292      2.187579
  H      -2.336198     -1.138271      4.733047
  H      -0.756756     -1.529763      4.048872
  H      -2.452943     -1.781801      2.356430
  H      -1.266814     -0.521610      1.912857
  H      -7.494995      3.434257      3.310703
  H      -7.437827      3.176177     -1.232824
  H      -5.813138      2.349369     -2.951666
  H      -3.672275      1.304212     -2.221193
  H      -3.172561      0.989903      0.158733
  H      -4.435586     -0.493383      6.062550
  H      -3.571563     -1.436620      7.297415
  H      -5.650207     -0.806309      8.270520
  H      -4.439337      0.278974      9.032660
  H      -7.494716      5.342913      7.793076
  H     -10.545165      4.842768      4.429605
  H     -11.227744      2.963498      2.922869
  H     -10.165866      0.725838      3.168506
  H      -8.436247      0.331547      4.889917
  N      -1.759394      3.017389      3.902515
  H      -1.933360      4.023819      3.934968
  H      -1.431945      2.740791      2.975109
98
Coordinates from ORCA-job orca E -6652.236215883154
  N      -2.293472      3.464116      6.483424
  Mo     -2.217206      1.799937      5.427052
  N      -2.775390      0.483136      6.850778
  C      -1.779449      0.219656      7.890936
  C      -0.814647      1.394873      8.022295
  N      -0.362972      1.855173      6.666984
  C       0.100122      3.277442      6.674346
  C      -1.108110      4.175163      6.933420
  C       0.692784      0.953639      6.114656
  C       0.434529      0.818132      4.612246
  N      -0.984406      0.588549      4.464059
  H      -0.980297      5.139273      6.408566
  H      -1.208267      4.410699      8.011708
  H       0.516229      3.474248      5.680037
  H       0.892595      3.417658      7.427634
  H       1.027408     -0.006450      4.184901
  H       0.726588      1.753779      4.095462
  H       0.579032     -0.032427      6.589782
  H       1.691285      1.355189      6.359120
  H      -2.248643      0.054460      8.878568
  H      -1.234566     -0.717329      7.656150
  H      -1.325767      2.236715      8.503586
  H       0.064116      1.133012      8.634363
  C      -3.523995      3.749616      7.198630
  C      -4.098725      5.138700      6.919517
  O      -4.857701      5.185449      5.691712
  C      -4.252893      5.655368      4.582701
  O      -3.060649      5.904209      4.479224
  C      -5.263631      5.900832      3.492300
  N      -6.443997      6.325213      3.909741
  C      -7.352778      6.645476      2.958196
  N      -7.198197      6.571524      1.650034
  C      -5.996270      6.110704      1.202607
  C      -5.791862      5.975353     -0.193447
  C      -4.601712      5.475733     -0.675206
  C      -3.571144      5.101759      0.215414
  C      -3.731269      5.238792      1.580173
  C      -4.946827      5.745637      2.108548
  C      -1.496306     -0.691668      4.008863
  C      -1.999603     -0.692670      2.567281
  O      -3.109194      0.184067      2.156693
  C      -3.822446      0.993113      2.921077
  O      -3.651349      1.089846      4.173969
  C      -4.897139      1.748154      2.247311
  N      -5.723062      2.351254      3.114910
  C      -6.799674      2.979882      2.606293
  N      -7.178443      3.025893      1.330445
  C      -6.328372      2.469654      0.421387
  C      -6.672468      2.556543     -0.959983
  C      -5.813552      2.077222     -1.926026
  C      -4.577315      1.502255     -1.543467
  C      -4.224100      1.377939     -0.205563
  C      -5.096298      1.832764      0.818918
  C      -3.917292     -0.421093      6.921682
  C      -4.949654     -0.030422      7.979920
  O      -5.655062      1.177275      7.605171
  C      -6.779333      0.990306      6.873406
  O      -7.175885     -0.103023      6.511783
  C      -7.485988      2.297156      6.597800
  N      -7.123304      3.332781      7.344477
  C      -7.784639      4.501079      7.149251
  N      -8.750090      4.735273      6.284803
  C      -9.114550      3.693307      5.486130
  C     -10.109058      3.914874      4.501123
  C     -10.484657      2.891800      3.658532
  C      -9.887358      1.613977      3.773212
  C      -8.920523      1.362461      4.723062
  C      -8.505064      2.395529      5.604214
  H      -3.349537      3.678552      8.293234
  H      -4.299777      3.005008      6.956748
  H      -3.315230      5.910970      6.897484
  H      -4.833980      5.375858      7.701868
  H      -8.313509      7.002576      3.332264
  H      -6.607327      6.259294     -0.855378
  H      -4.450777      5.356732     -1.750198
  H      -2.635691      4.704957     -0.186131
  H      -2.928867      4.965607      2.259311
  H      -2.273911     -1.071447      4.688117
  H      -0.687627     -1.447891      4.012360
  H      -2.344635     -1.705500      2.299634
  H      -1.187388     -0.404496      1.881408
  H      -7.437883      3.492533      3.330835
  H      -7.617453      3.039874     -1.217686
  H      -6.075116      2.154713     -2.988961
  H      -3.890954      1.148163     -2.316814
  H      -3.267802      0.931738      0.057466
  H      -4.418494     -0.458050      5.942272
  H      -3.581009     -1.449889      7.160220
  H      -5.672694     -0.845498      8.122671
  H      -4.473313      0.213980      8.939006
  H      -7.477951      5.334869      7.787954
  H     -10.546879      4.911449      4.434965
  H     -11.241695      3.065024      2.893188
  H     -10.193266      0.816690      3.093550
  H      -8.464233      0.379014      4.802932
  N      -1.642637      3.125074      3.966285
  H      -1.797372      4.126510      4.021672
  H      -1.300404      2.883058      3.046235
98
Coordinates from ORCA-job orca E -6652.232500420491
  N      -2.270830      3.475870      6.497650
  Mo     -2.180067      1.823858      5.423146
  N      -2.767791      0.493067      6.823403
  C      -1.787023      0.218977      7.877512
  C      -0.813098      1.388377      8.028808
  N      -0.348014      1.859171      6.678568
  C       0.127996      3.280027      6.705317
  C      -1.085536      4.174437      6.958713
  C       0.711075      0.957838      6.135109
  C       0.471729      0.830331      4.629588
  N      -0.948742      0.611703      4.462846
  H      -0.952570      5.138915      6.448632
  H      -1.194669      4.394768      8.031945
  H       0.561796      3.486239      5.715937
  H       0.915934      3.411275      7.473256
  H       1.064100      0.003544      4.206390
  H       0.777361      1.766707      4.119177
  H       0.583905     -0.030690      6.604013
  H       1.709005      1.352895      6.400046
  H      -2.270216      0.052054      8.858713
  H      -1.246909     -0.719891      7.646429
  H      -1.322903      2.226836      8.516051
  H       0.061496      1.117249      8.645432
  C      -3.501060      3.760965      7.207936
  C      -4.079754      5.145776      6.931539
  O      -4.843822      5.188765      5.708515
  C      -4.241115      5.675771      4.603493
  O      -3.057521      5.967214      4.507792
  C      -5.243128      5.896963      3.499086
  N      -6.437015      6.309978      3.899275
  C      -7.349901      6.618805      2.937966
  N      -7.191145      6.545341      1.643084
  C      -5.974427      6.087523      1.212899
  C      -5.766994      5.942517     -0.169025
  C      -4.562014      5.442792     -0.631461
  C      -3.518188      5.078363      0.263307
  C      -3.683203      5.226712      1.616066
  C      -4.914700      5.730920      2.124206
  C      -1.459692     -0.667273      4.001918
  C      -1.958340     -0.669556      2.559660
  O      -3.089640      0.183538      2.144552
  C      -3.795040      1.008237      2.903738
  O      -3.594187      1.151161      4.151538
  C      -4.904606      1.726803      2.235972
  N      -5.709697      2.326595      3.103515
  C      -6.800511      2.949109      2.619137
  N      -7.211707      2.999433      1.376647
  C      -6.388937      2.444329      0.463564
  C      -6.767210      2.545437     -0.880802
  C      -5.933696      2.072485     -1.847235
  C      -4.694506      1.482632     -1.508746
  C      -4.309782      1.342373     -0.209930
  C      -5.148817      1.800920      0.823097
  C      -3.913365     -0.412246      6.867447
  C      -4.957519     -0.036618      7.921583
  O      -5.663169      1.176085      7.546227
  C      -6.798031      0.988183      6.819603
  O      -7.200920     -0.111818      6.466699
  C      -7.507050      2.301129      6.540812
  N      -7.131222      3.343556      7.272558
  C      -7.789053      4.519340      7.070167
  N      -8.768404      4.754817      6.217778
  C      -9.149593      3.705464      5.437480
  C     -10.161414      3.928363      4.467598
  C     -10.550020      2.898604      3.636876
  C      -9.948036      1.612785      3.749840
  C      -8.966331      1.360032      4.687419
  C      -8.538845      2.399497      5.558386
  H      -3.326862      3.691277      8.298688
  H      -4.274286      3.019336      6.964387
  H      -3.302196      5.918970      6.907041
  H      -4.812545      5.380038      7.713302
  H      -8.323372      6.965151      3.295414
  H      -6.590264      6.216402     -0.838221
  H      -4.408142      5.313826     -1.696937
  H      -2.570872      4.682456     -0.127678
  H      -2.870244      4.952250      2.296447
  H      -2.239718     -1.046374      4.678065
  H      -0.650753     -1.425763      4.008097
  H      -2.283180     -1.687565      2.289723
  H      -1.149135     -0.366133      1.875006
  H      -7.415740      3.465446      3.341018
  H      -7.716916      3.036373     -1.107160
  H      -6.218047      2.165500     -2.878058
  H      -4.029847      1.130019     -2.285189
  H      -3.352775      0.883966      0.018364
  H      -4.406795     -0.431010      5.880882
  H      -3.578072     -1.446564      7.091897
  H      -5.681270     -0.856914      8.047723
  H      -4.489646      0.199265      8.891837
  H      -7.465312      5.360087      7.691445
  H     -10.600734      4.930783      4.399136
  H     -11.320276      3.072338      2.882151
  H     -10.264018      0.810269      3.077900
  H      -8.506956      0.370224      4.764133
  N      -1.552565      3.161806      3.989220
  H      -1.694621      4.165347      4.050388
  H      -1.186883      2.941849      3.085923
98
Coordinates from ORCA-job orca E -6652.229787351634
  N      -2.284995      3.472222      6.478525
  Mo     -2.212721      1.814215      5.417771
  N      -2.775615      0.500926      6.833054
  C      -1.781513      0.227416      7.866142
  C      -0.806470      1.383374      7.997989
  N      -0.362743      1.841288      6.648682
  C       0.107180      3.253627      6.656550
  C      -1.095083      4.166112      6.920979
  C       0.685764      0.934423      6.096747
  C       0.424345      0.794865      4.602931
  N      -0.994505      0.588259      4.460727
  H      -0.967147      5.129171      6.401165
  H      -1.185695      4.397585      7.996504
  H       0.516513      3.445318      5.666123
  H       0.901523      3.380917      7.399958
  H       1.006272     -0.037550      4.185946
  H       0.724733      1.714731      4.079635
  H       0.568386     -0.043900      6.575884
  H       1.685526      1.323973      6.337516
  H      -2.248183      0.068896      8.848933
  H      -1.247826     -0.710800      7.632217
  H      -1.308407      2.225063      8.485577
  H       0.072406      1.108487      8.603130
  C      -3.511043      3.766077      7.192191
  C      -4.090437      5.155734      6.913197
  O      -4.849865      5.207970      5.693447
  C      -4.249475      5.686989      4.594523
  O      -3.064069      5.948776      4.506180
  C      -5.249921      5.932641      3.488819
  N      -6.452206      6.367701      3.892620
  C      -7.348679      6.688584      2.918031
  N      -7.161114      6.607984      1.601176
  C      -5.947776      6.137671      1.172093
  C      -5.722556      5.994939     -0.227790
  C      -4.532312      5.499917     -0.681588
  C      -3.519748      5.131430      0.236669
  C      -3.697248      5.270269      1.602213
  C      -4.912695      5.772996      2.104716
  C      -1.525741     -0.677387      4.015520
  C      -2.045515     -0.671174      2.585052
  O      -3.148371      0.185132      2.181473
  C      -3.836089      1.022236      2.933287
  O      -3.650257      1.156588      4.166162
  C      -4.917448      1.760340      2.266857
  N      -5.742639      2.376220      3.124351
  C      -6.808409      3.010580      2.629118
  N      -7.170050      3.058652      1.383196
  C      -6.326023      2.485105      0.478099
  C      -6.653955      2.577542     -0.878528
  C      -5.802207      2.082532     -1.839863
  C      -4.594997      1.481731     -1.477689
  C      -4.256640      1.351904     -0.164891
  C      -5.116321      1.828832      0.855646
  C      -3.915146     -0.397817      6.902941
  C      -4.947545     -0.015889      7.956034
  O      -5.649439      1.179498      7.576860
  C      -6.772187      0.988747      6.859073
  O      -7.163977     -0.095589      6.524237
  C      -7.485444      2.277152      6.575001
  N      -7.120321      3.324978      7.300503
  C      -7.790081      4.480337      7.095418
  N      -8.778103      4.687775      6.244189
  C      -9.147621      3.631509      5.468093
  C     -10.170072      3.822686      4.500862
  C     -10.545931      2.788770      3.677280
  C      -9.920345      1.529888      3.793690
  C      -8.928763      1.304532      4.729036
  C      -8.515259      2.348832      5.593445
  H      -3.333991      3.697526      8.282681
  H      -4.285955      3.025467      6.953385
  H      -3.318169      5.924191      6.887754
  H      -4.819174      5.391602      7.690229
  H      -8.328289      7.049381      3.276526
  H      -6.525825      6.273690     -0.913125
  H      -4.366924      5.374645     -1.759226
  H      -2.587687      4.740057     -0.144510
  H      -2.907171      4.988824      2.297059
  H      -2.303100     -1.042125      4.703052
  H      -0.727488     -1.442137      4.010928
  H      -2.391053     -1.655572      2.314139
  H      -1.257218     -0.387779      1.909175
  H      -7.443044      3.541575      3.344681
  H      -7.580931      3.076198     -1.125086
  H      -6.051762      2.165450     -2.884730
  H      -3.917486      1.110599     -2.248513
  H      -3.322518      0.884356      0.080760
  H      -4.418330     -0.425078      5.934931
  H      -3.576288     -1.421064      7.128010
  H      -5.671137     -0.823271      8.095122
  H      -4.474638      0.223358      8.906880
  H      -7.472985      5.326768      7.711666
  H     -10.627355      4.805722      4.428791
  H     -11.324950      2.939385      2.924413
  H     -10.227246      0.725301      3.127963
  H      -8.454981      0.334452      4.808584
  N      -1.604363      3.143666      3.971730
  H      -1.746463      4.189951      4.048544
  H      -1.260525      2.860330      3.027954
98
Coordinates from ORCA-job orca E -6652.232014205674
  N      -2.300673      3.465064      6.504178
  Mo     -2.212042      1.817861      5.433282
  N      -2.767057      0.499884      6.841972
  C      -1.776069      0.224482      7.878987
  C      -0.807763      1.385681      8.020993
  N      -0.357428      1.855713      6.673157
  C       0.099511      3.274381      6.697341
  C      -1.121308      4.169993      6.964774
  C       0.700030      0.961050      6.110697
  C       0.443020      0.838823      4.613831
  N      -0.973530      0.618261      4.463718
  H      -0.997529      5.144707      6.449674
  H      -1.228206      4.391847      8.048687
  H       0.518569      3.481257      5.702059
  H       0.889555      3.405778      7.454967
  H       1.034818      0.016867      4.182619
  H       0.735014      1.768291      4.105063
  H       0.590996     -0.024023      6.575172
  H       1.693169      1.354666      6.354950
  H      -2.248907      0.054960      8.862269
  H      -1.235224     -0.715963      7.637141
  H      -1.316951      2.222418      8.512990
  H       0.068510      1.112074      8.627705
  C      -3.534824      3.743999      7.208401
  C      -4.098154      5.132573      6.914088
  O      -4.834015      5.175829      5.664711
  C      -4.220393      5.638277      4.561654
  O      -3.028497      5.890421      4.474876
  C      -5.224961      5.883029      3.456151
  N      -6.409322      6.311402      3.852138
  C      -7.303648      6.636357      2.882006
  N      -7.126694      6.566404      1.575371
  C      -5.925447      6.098934      1.153268
  C      -5.699519      5.960153     -0.242470
  C      -4.508133      5.446402     -0.699242
  C      -3.501998      5.062825      0.218382
  C      -3.682722      5.205101      1.582387
  C      -4.896105      5.724905      2.082299
  C      -1.481027     -0.656347      3.993250
  C      -1.984747     -0.634354      2.549176
  O      -3.120646      0.224779      2.157655
  C      -3.824360      1.035909      2.927549
  O      -3.647509      1.155136      4.170221
  C      -4.924866      1.767456      2.263111
  N      -5.754891      2.363806      3.143577
  C      -6.844995      2.991012      2.640887
  N      -7.229005      3.031099      1.350616
  C      -6.372131      2.473547      0.431974
  C      -6.719200      2.558598     -0.965625
  C      -5.856591      2.072094     -1.946612
  C      -4.612927      1.494248     -1.557267
  C      -4.251375      1.380205     -0.194437
  C      -5.129521      1.841510      0.833378
  C      -3.901457     -0.404350      6.903718
  C      -4.936678     -0.032270      7.963818
  O      -5.656301      1.171990      7.597600
  C      -6.791110      0.973400      6.879811
  O      -7.183670     -0.132970      6.522215
  C      -7.506079      2.277369      6.609413
  N      -7.139079      3.305560      7.359603
  C      -7.804559      4.468862      7.177761
  N      -8.782631      4.704817      6.327620
  C      -9.155196      3.671254      5.525736
  C     -10.169524      3.897413      4.563025
  C     -10.559050      2.884937      3.716708
  C      -9.953674      1.613181      3.801687
  C      -8.965955      1.356606      4.730015
  C      -8.537961      2.379106      5.621122
  H      -3.374634      3.671971      8.308213
  H      -4.305753      2.998919      6.954223
  H      -3.312650      5.901421      6.903683
  H      -4.841730      5.372600      7.684342
  H      -8.268935      6.999189      3.235730
  H      -6.500387      6.250280     -0.922714
  H      -4.341896      5.323603     -1.771869
  H      -2.570247      4.655232     -0.159559
  H      -2.901499      4.916680      2.279040
  H      -2.258840     -1.049371      4.669350
  H      -0.669435     -1.406646      3.987403
  H      -2.306331     -1.652286      2.257647
  H      -1.175512     -0.308748      1.867561
  H      -7.485590      3.502772      3.372886
  H      -7.668249      3.042872     -1.227119
  H      -6.122940      2.145798     -3.025845
  H      -3.924987      1.133900     -2.338839
  H      -3.288869      0.929744      0.073534
  H      -4.401717     -0.429501      5.927254
  H      -3.556688     -1.432410      7.125013
  H      -5.650451     -0.855342      8.096205
  H      -4.462060      0.206814      8.922802
  H      -7.490954      5.297398      7.812438
  H     -10.613506      4.888503      4.517093
  H     -11.333936      3.062683      2.971310
  H     -10.271761      0.824666      3.117725
  H      -8.506454      0.378239      4.787156
  N      -1.628305      3.161207      3.999068
  H      -1.784687      4.172631      4.078342
  H      -1.279696      2.890898      3.043779
98
Coordinates from ORCA-job orca E -6652.230992654152
  N      -2.297232      3.473769      6.500000
  Mo     -2.208259      1.827014      5.421022
  N      -2.769526      0.500858      6.826205
  C      -1.780232      0.227661      7.870074
  C      -0.814186      1.397805      8.017605
  N      -0.360810      1.869442      6.669423
  C       0.094140      3.291024      6.695134
  C      -1.115938      4.178733      6.959615
  C       0.701347      0.974353      6.111599
  C       0.447103      0.842782      4.607819
  N      -0.973482      0.620545      4.453560
  H      -0.990791      5.147435      6.453742
  H      -1.217229      4.396681      8.036083
  H       0.508558      3.501163      5.709911
  H       0.878400      3.425857      7.446508
  H       1.041193      0.016276      4.180432
  H       0.743836      1.776510      4.093016
  H       0.594168     -0.012298      6.583580
  H       1.697905      1.374140      6.358721
  H      -2.256474      0.055878      8.853044
  H      -1.233422     -0.709959      7.631955
  H      -1.326447      2.235280      8.506974
  H       0.060220      1.126388      8.628957
  C      -3.525918      3.749291      7.217736
  C      -4.103559      5.140961      6.945992
  O      -4.857491      5.190848      5.713689
  C      -4.252569      5.667980      4.614890
  O      -3.061228      5.929923      4.518271
  C      -5.259416      5.908402      3.524629
  N      -6.432710      6.342382      3.939248
  C      -7.325261      6.653485      2.979763
  N      -7.159428      6.566766      1.670537
  C      -5.962160      6.092659      1.228255
  C      -5.739419      5.937119     -0.171965
  C      -4.540769      5.414500     -0.652529
  C      -3.523956      5.041536      0.244862
  C      -3.704504      5.199289      1.614473
  C      -4.930978      5.732390      2.140778
  C      -1.487161     -0.658808      3.985630
  C      -2.001231     -0.653126      2.546459
  O      -3.137342      0.198673      2.149324
  C      -3.836000      1.024489      2.912401
  O      -3.640612      1.165065      4.157017
  C      -4.936261      1.748785      2.248639
  N      -5.748146      2.355262      3.110808
  C      -6.830190      2.970546      2.606469
  N      -7.228146      2.995504      1.334955
  C      -6.387974      2.431095      0.436064
  C      -6.741327      2.501609     -0.932772
  C      -5.890446      2.018787     -1.884756
  C      -4.657506      1.446700     -1.506893
  C      -4.296719      1.335485     -0.181339
  C      -5.155704      1.804529      0.831157
  C      -3.906320     -0.409454      6.873528
  C      -4.954154     -0.040888      7.926295
  O      -5.663417      1.170855      7.563198
  C      -6.781534      0.994965      6.820487
  O      -7.175533     -0.093060      6.433845
  C      -7.486634      2.304805      6.560094
  N      -7.134426      3.335540      7.331547
  C      -7.796453      4.503134      7.156408
  N      -8.758688      4.739502      6.297162
  C      -9.112030      3.703046      5.475312
  C     -10.103395      3.927758      4.501529
  C     -10.464235      2.911820      3.635180
  C      -9.856000      1.636711      3.719563
  C      -8.895684      1.381269      4.659615
  C      -8.496046      2.407514      5.563328
  H      -3.353710      3.672034      8.313174
  H      -4.294543      3.001510      6.970034
  H      -3.319843      5.919956      6.930350
  H      -4.843199      5.370342      7.732162
  H      -8.282756      7.021846      3.349608
  H      -6.541765      6.219018     -0.840561
  H      -4.376686      5.276815     -1.731376
  H      -2.579038      4.621316     -0.159002
  H      -2.915482      4.918717      2.301149
  H      -2.261198     -1.047536      4.665478
  H      -0.674998     -1.411621      3.978669
  H      -2.328793     -1.672746      2.269092
  H      -1.195302     -0.341972      1.857224
  H      -7.454755      3.495313      3.332534
  H      -7.684405      2.977538     -1.188762
  H      -6.158010      2.086557     -2.936293
  H      -3.980564      1.083954     -2.270314
  H      -3.344608      0.888966      0.077428
  H      -4.399028     -0.429353      5.888862
  H      -3.566020     -1.441657      7.094488
  H      -5.672762     -0.863020      8.043538
  H      -4.490293      0.190198      8.895822
  H      -7.496509      5.333337      7.813416
  H     -10.548917      4.922106      4.458684
  H     -11.217818      3.088319      2.876698
  H     -10.150399      0.845567      3.023851
  H      -8.431851      0.399664      4.717147
  N      -1.599118      3.164889      3.984118
  H      -1.738175      4.123956      4.041716
  H      -1.242956      2.951008      3.080604
98
Coordinates from ORCA-job orca E -6652.230607268083
  N      -2.273300      3.467654      6.483418
  Mo     -2.197610      1.814459      5.417642
  N      -2.768181      0.499443      6.835421
  C      -1.776411      0.223808      7.878444
  C      -0.796662      1.387649      8.018103
  N      -0.340829      1.849504      6.667371
  C       0.125969      3.269567      6.682298
  C      -1.085096      4.168224      6.940819
  C       0.710295      0.945122      6.113443
  C       0.452745      0.807088      4.610198
  N      -0.971174      0.595093      4.460308
  H      -0.951404      5.135954      6.424528
  H      -1.189079      4.394139      8.019458
  H       0.548153      3.471237      5.684701
  H       0.922444      3.405728      7.443559
  H       1.039176     -0.026507      4.189174
  H       0.758787      1.737569      4.087314
  H       0.595383     -0.039985      6.594031
  H       1.714134      1.340443      6.356981
  H      -2.250784      0.061010      8.865085
  H      -1.241368     -0.718100      7.643238
  H      -1.298709      2.232285      8.504997
  H       0.078091      1.110510      8.630453
  C      -3.507157      3.754308      7.191639
  C      -4.096104      5.138472      6.920294
  O      -4.851844      5.186141      5.693279
  C      -4.245834      5.675893      4.599914
  O      -3.059673      5.948745      4.515840
  C      -5.246241      5.908338      3.493007
  N      -6.441455      6.332705      3.891012
  C      -7.349843      6.647713      2.928093
  N      -7.186038      6.576781      1.635416
  C      -5.973404      6.111055      1.210588
  C      -5.771348      5.976822     -0.159156
  C      -4.582990      5.481030     -0.607974
  C      -3.549254      5.105711      0.288667
  C      -3.703953      5.236663      1.624302
  C      -4.921056      5.746370      2.124450
  C      -1.495306     -0.678510      3.998987
  C      -2.007499     -0.676575      2.563448
  O      -3.136332      0.176793      2.161810
  C      -3.832055      1.011591      2.915516
  O      -3.636446      1.155729      4.157129
  C      -4.925364      1.744646      2.248070
  N      -5.744081      2.351422      3.102344
  C      -6.819033      2.972362      2.601111
  N      -7.199501      3.018369      1.352481
  C      -6.361042      2.457902      0.454642
  C      -6.706359      2.547522     -0.901507
  C      -5.859506      2.065490     -1.857775
  C      -4.639064      1.479670     -1.493981
  C      -4.286197      1.349851     -0.185946
  C      -5.139629      1.814539      0.835551
  C      -3.913353     -0.404546      6.894546
  C      -4.951190     -0.024971      7.952148
  O      -5.659354      1.183578      7.580756
  C      -6.786098      0.997850      6.851614
  O      -7.183663     -0.091512      6.493731
  C      -7.496141      2.302282      6.569868
  N      -7.134088      3.349156      7.303766
  C      -7.800698      4.520737      7.088675
  N      -8.777069      4.744023      6.217550
  C      -9.142039      3.687914      5.434612
  C     -10.148608      3.894683      4.444251
  C     -10.515528      2.859071      3.619593
  C      -9.897706      1.581782      3.757607
  C      -8.921919      1.344226      4.713739
  C      -8.517057      2.389323      5.575139
  H      -3.335410      3.682640      8.283466
  H      -4.277694      3.007367      6.943749
  H      -3.322822      5.917055      6.905573
  H      -4.837522      5.363387      7.699694
  H      -8.323052      6.999797      3.284314
  H      -6.588104      6.258412     -0.829430
  H      -4.434897      5.361069     -1.664285
  H      -2.613779      4.706900     -0.094580
  H      -2.902663      4.955595      2.306675
  H      -2.271886     -1.053908      4.678456
  H      -0.690422     -1.439267      3.995925
  H      -2.339762     -1.689113      2.295064
  H      -1.205725     -0.376885      1.875422
  H      -7.446949      3.492574      3.315440
  H      -7.643866      3.035095     -1.148095
  H      -6.121444      2.145852     -2.902154
  H      -3.965243      1.118159     -2.263864
  H      -3.341927      0.894200      0.059050
  H      -4.413693     -0.429401      5.911355
  H      -3.576720     -1.438134      7.121936
  H      -5.673015     -0.844887      8.081966
  H      -4.480333      0.212741      8.919395
  H      -7.488143      5.368214      7.713829
  H     -10.599697      4.891651      4.359928
  H     -11.281284      3.020269      2.848835
  H     -10.196194      0.775192      3.092413
  H      -8.450941      0.360427      4.810676
  N      -1.577985      3.145160      3.973249
  H      -1.715433      4.187550      4.047710
  H      -1.229185      2.917254      3.071861
98
Coordinates from ORCA-job orca E -6652.229962451234
  N      -2.285848      3.464092      6.493538
  Mo     -2.200960      1.814325      5.427793
  N      -2.762663      0.501858      6.840483
  C      -1.772992      0.226470      7.879401
  C      -0.800913      1.387031      8.018938
  N      -0.346948      1.852073      6.671419
  C       0.113421      3.270315      6.689978
  C      -1.102441      4.166966      6.951368
  C       0.705993      0.954267      6.114571
  C       0.450549      0.820945      4.619542
  N      -0.965850      0.608014      4.470391
  H      -0.969126      5.134066      6.438794
  H      -1.210502      4.391661      8.025829
  H       0.532779      3.478168      5.694985
  H       0.905145      3.403470      7.445809
  H       1.036628     -0.005664      4.197109
  H       0.749259      1.745419      4.103214
  H       0.595672     -0.027569      6.588364
  H       1.702411      1.349389      6.355616
  H      -2.246510      0.058207      8.862344
  H      -1.234880     -0.712775      7.638877
  H      -1.306928      2.226055      8.506445
  H       0.075415      1.111364      8.627831
  C      -3.521621      3.743561      7.200738
  C      -4.103350      5.129061      6.917632
  O      -4.849383      5.169561      5.678121
  C      -4.238239      5.659966      4.577179
  O      -3.051940      5.935408      4.500915
  C      -5.238479      5.901058      3.456315
  N      -6.455949      6.327201      3.843674
  C      -7.357126      6.648010      2.858270
  N      -7.161179      6.572382      1.544723
  C      -5.927187      6.107029      1.126702
  C      -5.679251      5.960769     -0.279999
  C      -4.462758      5.455177     -0.730715
  C      -3.447663      5.085069      0.203727
  C      -3.651874      5.235300      1.580075
  C      -4.886686      5.743423      2.073491
  C      -1.481432     -0.661693      4.009510
  C      -1.989044     -0.647662      2.572600
  O      -3.123296      0.205996      2.176036
  C      -3.823310      1.027442      2.932254
  O      -3.636783      1.162624      4.171102
  C      -4.926635      1.757211      2.264806
  N      -5.753775      2.361805      3.141890
  C      -6.847192      2.995838      2.648856
  N      -7.235946      3.049109      1.388973
  C      -6.389407      2.487613      0.468022
  C      -6.748809      2.591658     -0.902323
  C      -5.891211      2.110660     -1.884188
  C      -4.644346      1.515372     -1.523740
  C      -4.276006      1.375259     -0.194484
  C      -5.144202      1.836202      0.843407
  C      -3.897966     -0.404831      6.903799
  C      -4.936248     -0.036918      7.961727
  O      -5.659771      1.161289      7.595477
  C      -6.790202      0.957348      6.876006
  O      -7.172655     -0.147404      6.526061
  C      -7.510004      2.257404      6.596117
  N      -7.138919      3.283841      7.332996
  C      -7.805720      4.447947      7.142135
  N      -8.785107      4.686361      6.294504
  C      -9.161491      3.654130      5.505429
  C     -10.178368      3.882236      4.540592
  C     -10.572107      2.871047      3.701257
  C      -9.971508      1.598109      3.795766
  C      -8.981431      1.339200      4.730406
  C      -8.546839      2.360173      5.612535
  H      -3.355256      3.673988      8.295984
  H      -4.289437      2.994440      6.951932
  H      -3.331256      5.903918      6.900588
  H      -4.840566      5.358898      7.691145
  H      -8.344020      7.001030      3.205989
  H      -6.487439      6.240704     -0.974826
  H      -4.279037      5.325320     -1.811946
  H      -2.500274      4.686495     -0.168931
  H      -2.867327      4.957617      2.288844
  H      -2.258418     -1.045300      4.689228
  H      -0.674621     -1.416554      4.005251
  H      -2.315353     -1.656849      2.297082
  H      -1.188566     -0.336926      1.890725
  H      -7.482473      3.510876      3.372611
  H      -7.702686      3.088585     -1.142179
  H      -6.162250      2.204236     -2.937891
  H      -3.961191      1.159228     -2.307385
  H      -3.310319      0.912873      0.051743
  H      -4.397897     -0.434656      5.927598
  H      -3.550226     -1.430623      7.129269
  H      -5.647752     -0.861445      8.093625
  H      -4.464845      0.203509      8.921103
  H      -7.490228      5.275930      7.767720
  H     -10.617576      4.874844      4.488285
  H     -11.346973      3.049859      2.951631
  H     -10.292361      0.808989      3.115613
  H      -8.527099      0.359510      4.793346
  N      -1.597018      3.152270      3.994420
  H      -1.755673      4.207110      4.080921
  H      -1.229501      2.891640      3.040893
98
Coordinates from ORCA-job orca E -6652.230004219822
  N      -2.302007      3.472510      6.502990
  Mo     -2.212908      1.828811      5.425162
  N      -2.767566      0.506654      6.829120
  C      -1.777575      0.228889      7.866552
  C      -0.810997      1.392395      8.014870
  N      -0.359311      1.867750      6.669633
  C       0.092386      3.286808      6.695074
  C      -1.124443      4.177423      6.963434
  C       0.698800      0.974531      6.104567
  C       0.440860      0.847956      4.605793
  N      -0.976122      0.629825      4.456465
  H      -1.002898      5.149036      6.454927
  H      -1.228648      4.396230      8.043874
  H       0.506026      3.494028      5.707621
  H       0.878961      3.423036      7.445762
  H       1.032053      0.023228      4.176554
  H       0.735111      1.776493      4.094340
  H       0.595126     -0.009515      6.573614
  H       1.692929      1.370947      6.345172
  H      -2.250186      0.054515      8.848450
  H      -1.234046     -0.708676      7.621853
  H      -1.320012      2.227966      8.509676
  H       0.063475      1.115877      8.623546
  C      -3.531964      3.746275      7.213846
  C      -4.100283      5.133421      6.925943
  O      -4.842753      5.183298      5.686728
  C      -4.231757      5.658206      4.585658
  O      -3.042078      5.918487      4.491558
  C      -5.231638      5.898695      3.485940
  N      -6.389686      6.325937      3.873577
  C      -7.269359      6.639348      2.898066
  N      -7.095768      6.556387      1.591805
  C      -5.917037      6.088730      1.179559
  C      -5.687674      5.936305     -0.217371
  C      -4.511029      5.421664     -0.664203
  C      -3.518621      5.046371      0.257180
  C      -3.707414      5.203193      1.625812
  C      -4.906916      5.727715      2.115308
  C      -1.492192     -0.640271      3.985164
  C      -2.008100     -0.620804      2.548312
  O      -3.141250      0.222892      2.157673
  C      -3.840325      1.040635      2.923602
  O      -3.649483      1.176358      4.166046
  C      -4.941570      1.763468      2.262785
  N      -5.765814      2.367094      3.137399
  C      -6.850920      2.984107      2.633731
  N      -7.235020      3.012451      1.351015
  C      -6.383103      2.447748      0.436080
  C      -6.726621      2.520343     -0.951434
  C      -5.863859      2.034912     -1.920337
  C      -4.628735      1.463446     -1.532136
  C      -4.275173      1.353770     -0.182435
  C      -5.149084      1.821187      0.837394
  C      -3.901065     -0.400603      6.878010
  C      -4.943299     -0.041406      7.933898
  O      -5.658409      1.164418      7.578201
  C      -6.780311      0.977666      6.846947
  O      -7.164518     -0.114968      6.470145
  C      -7.495654      2.280108      6.589176
  N      -7.131103      3.306029      7.354274
  C      -7.792955      4.468045      7.185372
  N      -8.764299      4.707483      6.335957
  C      -9.134187      3.676914      5.519055
  C     -10.140952      3.907718      4.554298
  C     -10.528349      2.896163      3.688599
  C      -9.931234      1.621939      3.762770
  C      -8.952516      1.360397      4.692849
  C      -8.523824      2.383169      5.599910
  H      -3.363562      3.671515      8.309818
  H      -4.300149      3.002450      6.966383
  H      -3.319307      5.900333      6.911228
  H      -4.837577      5.369816      7.697164
  H      -8.219849      7.007056      3.245787
  H      -6.475762      6.221299     -0.902005
  H      -4.342923      5.288914     -1.736326
  H      -2.596643      4.634167     -0.113264
  H      -2.938110      4.919955      2.330703
  H      -2.267382     -1.032221      4.664585
  H      -0.682252     -1.392491      3.972646
  H      -2.332387     -1.624687      2.262379
  H      -1.214984     -0.304082      1.869899
  H      -7.488158      3.500652      3.364744
  H      -7.670261      2.996475     -1.212085
  H      -6.123975      2.103573     -2.986934
  H      -3.942494      1.101605     -2.303415
  H      -3.319837      0.909253      0.086404
  H      -4.395869     -0.417689      5.900213
  H      -3.558505     -1.429268      7.092569
  H      -5.657374     -0.864780      8.051755
  H      -4.478015      0.186103      8.897086
  H      -7.484758      5.291942      7.834350
  H     -10.579837      4.900871      4.518316
  H     -11.296004      3.077844      2.939442
  H     -10.247732      0.833567      3.065960
  H      -8.498708      0.379870      4.740731
  N      -1.613009      3.171750      3.994461
  H      -1.760212      4.146706      4.070532
  H      -1.244809      2.926352      3.039496
98
Coordinates from ORCA-job orca E -6652.231926974267
  N      -2.290086      3.472795      6.496031
  Mo     -2.208960      1.825724      5.418757
  N      -2.771598      0.505470      6.828450
  C      -1.780898      0.223098      7.868677
  C      -0.806379      1.386941      8.015851
  N      -0.351356      1.858055      6.668760
  C       0.107346      3.279059      6.694695
  C      -1.106961      4.174907      6.959925
  C       0.703639      0.960871      6.107609
  C       0.446563      0.832958      4.603180
  N      -0.975960      0.616346      4.451209
  H      -0.976586      5.151376      6.446557
  H      -1.212467      4.395813      8.045980
  H       0.527565      3.486612      5.702081
  H       0.898435      3.413517      7.456763
  H       1.036626      0.003699      4.174942
  H       0.748884      1.767293      4.088057
  H       0.595077     -0.027366      6.579998
  H       1.703996      1.358408      6.351542
  H      -2.255018      0.049476      8.852013
  H      -1.242476     -0.715973      7.623473
  H      -1.311568      2.227528      8.507489
  H       0.067323      1.107417      8.625506
  C      -3.522373      3.753175      7.204601
  C      -4.099399      5.137985      6.926390
  O      -4.847156      5.181942      5.690180
  C      -4.243091      5.655938      4.602644
  O      -3.053197      5.917680      4.512229
  C      -5.248690      5.888493      3.507119
  N      -6.437970      6.327318      3.925113
  C      -7.340680      6.646225      2.974997
  N      -7.174967      6.570675      1.676806
  C      -5.964757      6.090646      1.234574
  C      -5.756013      5.951615     -0.141859
  C      -4.558060      5.436196     -0.612318
  C      -3.528910      5.051431      0.269627
  C      -3.689910      5.186662      1.611646
  C      -4.918107      5.716238      2.131412
  C      -1.495507     -0.658791      3.976131
  C      -2.006967     -0.643800      2.536246
  O      -3.147031      0.209472      2.151671
  C      -3.844291      1.036535      2.915145
  O      -3.646962      1.176635      4.153582
  C      -4.945417      1.757716      2.250571
  N      -5.765741      2.356692      3.102775
  C      -6.839181      2.965827      2.591367
  N      -7.217020      2.997933      1.320965
  C      -6.370071      2.437816      0.428120
  C      -6.704112      2.508175     -0.943822
  C      -5.849546      2.023868     -1.889678
  C      -4.631310      1.456819     -1.501133
  C      -4.286418      1.349302     -0.171111
  C      -5.150860      1.814901      0.833904
  C      -3.914461     -0.398683      6.875539
  C      -4.955400     -0.030060      7.933188
  O      -5.666038      1.180744      7.570964
  C      -6.791502      1.004307      6.837148
  O      -7.192793     -0.080684      6.459670
  C      -7.495100      2.311976      6.571552
  N      -7.138955      3.356274      7.324979
  C      -7.800295      4.526889      7.130989
  N      -8.765781      4.754428      6.260842
  C      -9.124409      3.702770      5.459548
  C     -10.118934      3.915470      4.478426
  C     -10.481061      2.884610      3.645092
  C      -9.866750      1.607837      3.765989
  C      -8.903127      1.365172      4.707799
  C      -8.504966      2.404694      5.579610
  H      -3.355048      3.678809      8.300122
  H      -4.292742      3.006816      6.951963
  H      -3.316710      5.913894      6.914139
  H      -4.845517      5.369212      7.704042
  H      -8.313138      7.015758      3.345146
  H      -6.569162      6.241140     -0.799539
  H      -4.404863      5.312411     -1.675014
  H      -2.585936      4.638180     -0.128323
  H      -2.889091      4.896300      2.285920
  H      -2.271624     -1.046320      4.652109
  H      -0.687071     -1.416742      3.966122
  H      -2.332574     -1.666174      2.255557
  H      -1.201989     -0.324622      1.842680
  H      -7.474093      3.483712      3.311207
  H      -7.638713      2.981501     -1.207946
  H      -6.105513      2.087703     -2.949301
  H      -3.950496      1.092904     -2.262810
  H      -3.344023      0.907112      0.094893
  H      -4.410555     -0.414831      5.891926
  H      -3.577436     -1.432985      7.093406
  H      -5.673471     -0.853037      8.052674
  H      -4.488504      0.200203      8.902582
  H      -7.493104      5.369203      7.772049
  H     -10.567932      4.911730      4.407963
  H     -11.238838      3.050630      2.883176
  H     -10.160981      0.807660      3.095375
  H      -8.434091      0.381592      4.794146
  N      -1.596784      3.169417      3.980529
  H      -1.732149      4.156968      4.051985
  H      -1.249048      2.948773      3.079849
98
Coordinates from ORCA-job orca E -6652.231273945175
  N      -2.276928      3.462585      6.491116
  Mo     -2.195318      1.813639      5.424827
  N      -2.757899      0.501753      6.840371
  C      -1.766499      0.225439      7.880610
  C      -0.791796      1.388971      8.020021
  N      -0.336990      1.854687      6.671171
  C       0.120407      3.273894      6.686728
  C      -1.091576      4.162673      6.946541
  C       0.715540      0.956547      6.113998
  C       0.459109      0.820061      4.616031
  N      -0.959842      0.607404      4.466326
  H      -0.958299      5.120652      6.440203
  H      -1.196916      4.383697      8.010826
  H       0.537017      3.481892      5.696056
  H       0.908427      3.412822      7.437606
  H       1.046029     -0.008594      4.193582
  H       0.760065      1.748038      4.096942
  H       0.606964     -0.026865      6.591690
  H       1.715489      1.353179      6.353064
  H      -2.239995      0.057448      8.865578
  H      -1.228337     -0.713719      7.640643
  H      -1.296695      2.228956      8.509334
  H       0.084570      1.111890      8.630813
  C      -3.513123      3.744567      7.200928
  C      -4.106087      5.132503      6.928045
  O      -4.853961      5.167337      5.691563
  C      -4.240786      5.668902      4.592061
  O      -3.056919      5.959347      4.522073
  C      -5.236843      5.901730      3.469624
  N      -6.455895      6.314534      3.851224
  C      -7.352895      6.621386      2.862013
  N      -7.158137      6.543256      1.551324
  C      -5.925204      6.093440      1.140122
  C      -5.681061      5.945071     -0.259764
  C      -4.470783      5.452645     -0.700500
  C      -3.462497      5.099738      0.241008
  C      -3.659553      5.250822      1.607430
  C      -4.888954      5.747349      2.092444
  C      -1.478684     -0.662974      4.001028
  C      -1.992423     -0.653823      2.566276
  O      -3.134413      0.192018      2.171025
  C      -3.834764      1.017660      2.927967
  O      -3.636000      1.163409      4.171827
  C      -4.941145      1.740965      2.259142
  N      -5.758755      2.342182      3.122338
  C      -6.849855      2.970016      2.626504
  N      -7.244690      3.030137      1.384610
  C      -6.408130      2.476387      0.481435
  C      -6.770171      2.590107     -0.866357
  C      -5.922606      2.117820     -1.836675
  C      -4.680786      1.519412     -1.488749
  C      -4.311615      1.368610     -0.185936
  C      -5.167925      1.822400      0.847427
  C      -3.898006     -0.405227      6.899602
  C      -4.938298     -0.040442      7.960719
  O      -5.658058      1.164654      7.598237
  C      -6.787674      0.968622      6.869499
  O      -7.173307     -0.133778      6.506237
  C      -7.504213      2.274421      6.589136
  N      -7.136411      3.309197      7.331781
  C      -7.807623      4.479770      7.129912
  N      -8.784973      4.714597      6.263061
  C      -9.155592      3.672575      5.469364
  C     -10.167880      3.893863      4.483562
  C     -10.552799      2.874487      3.642401
  C      -9.948530      1.597571      3.756795
  C      -8.963874      1.346276      4.712913
  C      -8.537830      2.374734      5.593487
  H      -3.342191      3.672207      8.294217
  H      -4.278980      2.992242      6.953712
  H      -3.334913      5.919672      6.911094
  H      -4.847604      5.356826      7.710436
  H      -8.329606      6.952167      3.200746
  H      -6.482007      6.210468     -0.961797
  H      -4.290923      5.322291     -1.777870
  H      -2.517697      4.707672     -0.128207
  H      -2.879966      4.983710      2.322141
  H      -2.253544     -1.046957      4.681193
  H      -0.670339     -1.417408      3.993613
  H      -2.316431     -1.668141      2.293210
  H      -1.193035     -0.340407      1.879638
  H      -7.476493      3.480492      3.343555
  H      -7.722605      3.088699     -1.100219
  H      -6.196009      2.219028     -2.876438
  H      -4.004726      1.168346     -2.269253
  H      -3.349007      0.905655      0.049576
  H      -4.398448     -0.429681      5.918672
  H      -3.553915     -1.436390      7.121718
  H      -5.652381     -0.867656      8.084934
  H      -4.469260      0.193739      8.928693
  H      -7.497179      5.315905      7.763814
  H     -10.609946      4.889520      4.418971
  H     -11.323802      3.046382      2.876272
  H     -10.261649      0.801605      3.075098
  H      -8.505469      0.363206      4.789898
  N      -1.583606      3.149353      3.992463
  H      -1.739280      4.201365      4.077432
  H      -1.225131      2.908772      3.073851
98
Coordinates from ORCA-job orca E -6652.230029468597
  N      -2.296476      3.471682      6.496988
  Mo     -2.202260      1.826528      5.422350
  N      -2.766275      0.505681      6.826972
  C      -1.780525      0.227223      7.868076
  C      -0.813079      1.388434      8.018879
  N      -0.355103      1.862525      6.677119
  C       0.099395      3.282563      6.704536
  C      -1.118345      4.178903      6.967493
  C       0.701736      0.968690      6.117097
  C       0.450619      0.839811      4.619233
  N      -0.965584      0.625564      4.464544
  H      -0.989627      5.157382      6.454793
  H      -1.231249      4.399085      8.055241
  H       0.523156      3.492007      5.711017
  H       0.888805      3.416444      7.466800
  H       1.039839      0.013854      4.196112
  H       0.750482      1.765476      4.106762
  H       0.594971     -0.014430      6.588060
  H       1.696822      1.365832      6.360979
  H      -2.256543      0.052734      8.848011
  H      -1.238639     -0.710302      7.624151
  H      -1.320871      2.224991      8.509875
  H       0.059064      1.110113      8.629887
  C      -3.538576      3.743885      7.197383
  C      -4.116890      5.125869      6.903169
  O      -4.855439      5.171219      5.661391
  C      -4.239956      5.654521      4.560518
  O      -3.051228      5.915787      4.478391
  C      -5.231289      5.891666      3.441343
  N      -6.419890      6.328839      3.810455
  C      -7.303129      6.651402      2.817467
  N      -7.112302      6.573676      1.517811
  C      -5.905958      6.094991      1.119670
  C      -5.660785      5.950154     -0.270912
  C      -4.459975      5.428278     -0.704769
  C      -3.453892      5.031676      0.224894
  C      -3.660334      5.180719      1.589776
  C      -4.884742      5.719069      2.070878
  C      -1.485650     -0.639014      3.993097
  C      -1.994664     -0.616846      2.557431
  O      -3.124423      0.223019      2.164598
  C      -3.823885      1.043983      2.920031
  O      -3.635523      1.183998      4.156385
  C      -4.927122      1.771562      2.265999
  N      -5.758978      2.383386      3.161008
  C      -6.854353      3.012120      2.675262
  N      -7.237534      3.045400      1.400663
  C      -6.386400      2.477417      0.460567
  C      -6.738470      2.558867     -0.924608
  C      -5.873712      2.074471     -1.914986
  C      -4.629463      1.494539     -1.548991
  C      -4.269675      1.372288     -0.208533
  C      -5.141898      1.838322      0.837501
  C      -3.898112     -0.404599      6.876972
  C      -4.940413     -0.047922      7.931538
  O      -5.662781      1.150158      7.576188
  C      -6.786505      0.954644      6.852175
  O      -7.162010     -0.139016      6.486472
  C      -7.512662      2.250916      6.600011
  N      -7.143997      3.262501      7.348084
  C      -7.810427      4.422768      7.184464
  N      -8.788447      4.671317      6.356969
  C      -9.163522      3.653970      5.556820
  C     -10.178409      3.894132      4.612622
  C     -10.572577      2.893955      3.759169
  C      -9.975005      1.620796      3.821945
  C      -8.984746      1.350166      4.734268
  C      -8.549195      2.362064      5.629910
  H      -3.377997      3.674030      8.293568
  H      -4.304128      2.995615      6.944164
  H      -3.345003      5.895053      6.891169
  H      -4.859075      5.358633      7.665805
  H      -8.278980      7.033627      3.156268
  H      -6.458548      6.246606     -0.963812
  H      -4.279347      5.301019     -1.771264
  H      -2.510919      4.607560     -0.138098
  H      -2.886598      4.882600      2.297822
  H      -2.263506     -1.027281      4.668666
  H      -0.680713     -1.394675      3.983251
  H      -2.317408     -1.616378      2.270936
  H      -1.203019     -0.302374      1.886072
  H      -7.497228      3.530947      3.418671
  H      -7.688836      3.042087     -1.168214
  H      -6.136955      2.152544     -2.974989
  H      -3.943722      1.137007     -2.334631
  H      -3.308854      0.921357      0.042652
  H      -4.392349     -0.425764      5.899895
  H      -3.551367     -1.431041      7.094100
  H      -5.650439     -0.873159      8.053526
  H      -4.474062      0.184423      8.891995
  H      -7.499335      5.237897      7.822217
  H     -10.616442      4.886159      4.583747
  H     -11.346656      3.082591      3.025342
  H     -10.296878      0.839474      3.132604
  H      -8.531640      0.371577      4.773119
  N      -1.585337      3.171227      3.998596
  H      -1.734998      4.190352      4.081743
  H      -1.204373      2.924388      3.043010
98
Coordinates from ORCA-job orca E -6652.231812552332
  N      -2.297398      3.475906      6.504119
  Mo     -2.212280      1.833643      5.421734
  N      -2.770971      0.511461      6.826041
  C      -1.781535      0.225079      7.863465
  C      -0.809279      1.388059      8.017254
  N      -0.353265      1.865438      6.672868
  C       0.101193      3.286505      6.703344
  C      -1.119135      4.177148      6.969536
  C       0.703462      0.972161      6.108306
  C       0.445833      0.849650      4.604957
  N      -0.974392      0.632651      4.451866
  H      -0.992206      5.154389      6.460283
  H      -1.226340      4.394673      8.054229
  H       0.520143      3.496074      5.712272
  H       0.890162      3.424460      7.464114
  H       1.036658      0.023115      4.173531
  H       0.745587      1.783166      4.094618
  H       0.598738     -0.016083      6.575391
  H       1.700204      1.368456      6.351258
  H      -2.255116      0.045189      8.845200
  H      -1.241082     -0.712147      7.612338
  H      -1.315301      2.225312      8.513873
  H       0.062337      1.105327      8.627434
  C      -3.523078      3.752375      7.212196
  C      -4.091106      5.136724      6.929310
  O      -4.833339      5.186455      5.689653
  C      -4.228919      5.661995      4.604807
  O      -3.042121      5.933999      4.513080
  C      -5.232501      5.887268      3.510624
  N      -6.401197      6.313805      3.923791
  C      -7.292745      6.618823      2.968582
  N      -7.121774      6.535024      1.662976
  C      -5.926400      6.063569      1.226552
  C      -5.707477      5.911541     -0.160920
  C      -4.523323      5.404441     -0.623158
  C      -3.514353      5.040769      0.273414
  C      -3.685836      5.190106      1.627241
  C      -4.900169      5.708688      2.134499
  C      -1.487438     -0.641129      3.967880
  C      -1.997712     -0.616599      2.526419
  O      -3.148518      0.231483      2.149420
  C      -3.848059      1.050313      2.920076
  O      -3.649981      1.190906      4.156017
  C      -4.958575      1.761738      2.254786
  N      -5.781227      2.351019      3.114228
  C      -6.862555      2.954958      2.602041
  N      -7.246644      2.984911      1.316171
  C      -6.393650      2.429142      0.414810
  C      -6.734734      2.495990     -0.976744
  C      -5.873992      2.016464     -1.926958
  C      -4.645003      1.458405     -1.523283
  C      -4.292914      1.356653     -0.168967
  C      -5.165584      1.816560      0.832661
  C      -3.911020     -0.393372      6.867294
  C      -4.952179     -0.036225      7.928169
  O      -5.668046      1.174559      7.578385
  C      -6.791361      0.997827      6.848019
  O      -7.182800     -0.085341      6.465189
  C      -7.499678      2.304077      6.589102
  N      -7.135117      3.343510      7.354758
  C      -7.788977      4.511307      7.171893
  N      -8.752886      4.747352      6.299056
  C      -9.124185      3.702225      5.482959
  C     -10.122583      3.926179      4.496619
  C     -10.506039      2.899059      3.647380
  C      -9.910280      1.617126      3.757925
  C      -8.942361      1.363405      4.703208
  C      -8.520113      2.400860      5.591869
  H      -3.355106      3.675389      8.307665
  H      -4.292031      3.009925      6.960724
  H      -3.309224      5.903301      6.918374
  H      -4.832283      5.368742      7.700682
  H      -8.261521      6.986965      3.337068
  H      -6.506547      6.187966     -0.827741
  H      -4.362610      5.271007     -1.692776
  H      -2.585879      4.637729     -0.112404
  H      -2.899849      4.915692      2.314361
  H      -2.263868     -1.037777      4.641767
  H      -0.675980     -1.395815      3.954952
  H      -2.313277     -1.640010      2.238495
  H      -1.195576     -0.282615      1.833502
  H      -7.498620      3.461148      3.320456
  H      -7.674760      2.961974     -1.248564
  H      -6.133154      2.078382     -2.996486
  H      -3.959640      1.100019     -2.281251
  H      -3.342727      0.921579      0.108583
  H      -4.407177     -0.403005      5.885825
  H      -3.572404     -1.427562      7.076597
  H      -5.666127     -0.862256      8.040835
  H      -4.485889      0.185768      8.895911
  H      -7.475504      5.346123      7.822872
  H     -10.559853      4.926019      4.434502
  H     -11.267594      3.074832      2.882228
  H     -10.222055      0.819841      3.076215
  H      -8.487135      0.375761      4.781415
  N      -1.604067      3.183658      3.987361
  H      -1.742528      4.159740      4.065709
  H      -1.243822      2.956906      3.055467
98
Coordinates from ORCA-job orca E -6652.231210271189
  N      -2.282511      3.468948      6.496127
  Mo     -2.198816      1.823956      5.419843
  N      -2.761080      0.504689      6.829458
  C      -1.768823      0.222942      7.869051
  C      -0.795397      1.387013      8.015213
  N      -0.341842      1.859950      6.668656
  C       0.110085      3.279675      6.691297
  C      -1.099098      4.169781      6.957676
  C       0.713468      0.965199      6.106089
  C       0.456852      0.831532      4.604393
  N      -0.964276      0.618002      4.453978
  H      -0.966382      5.134888      6.454575
  H      -1.204298      4.386832      8.029451
  H       0.523559      3.491138      5.707719
  H       0.894441      3.413876      7.440938
  H       1.045281      0.001782      4.180463
  H       0.759886      1.762120      4.086567
  H       0.608288     -0.020640      6.582802
  H       1.714192      1.365178      6.345682
  H      -2.242095      0.048601      8.852577
  H      -1.229055     -0.713995      7.623647
  H      -1.301249      2.225452      8.507993
  H       0.081923      1.107766      8.623484
  C      -3.524384      3.747213      7.204798
  C      -4.118590      5.135843      6.932938
  O      -4.862541      5.164169      5.694190
  C      -4.244726      5.660301      4.597469
  O      -3.054019      5.939399      4.524750
  C      -5.237794      5.895773      3.479008
  N      -6.436146      6.316134      3.859553
  C      -7.329270      6.631974      2.882044
  N      -7.145861      6.558439      1.582219
  C      -5.930532      6.099582      1.175057
  C      -5.697422      5.953565     -0.209822
  C      -4.490232      5.440701     -0.651854
  C      -3.480550      5.067871      0.272985
  C      -3.668925      5.217782      1.626452
  C      -4.895967      5.736349      2.111507
  C      -1.489766     -0.649637      3.981548
  C      -2.012958     -0.636189      2.548890
  O      -3.158354      0.200937      2.160660
  C      -3.852445      1.031737      2.919697
  O      -3.639348      1.185392      4.164775
  C      -4.960279      1.746696      2.257610
  N      -5.774250      2.350788      3.111958
  C      -6.853654      2.966833      2.610373
  N      -7.238740      3.016121      1.363068
  C      -6.400566      2.457426      0.470533
  C      -6.744347      2.554476     -0.877236
  C      -5.898394      2.073213     -1.834340
  C      -4.677131      1.483164     -1.478296
  C      -4.322779      1.349191     -0.171848
  C      -5.178447      1.812697      0.848532
  C      -3.901651     -0.401758      6.877897
  C      -4.943099     -0.041574      7.937249
  O      -5.658972      1.167356      7.574794
  C      -6.789974      0.974517      6.837585
  O      -7.188507     -0.131571      6.462445
  C      -7.501573      2.284944      6.565558
  N      -7.145357      3.326306      7.307471
  C      -7.819783      4.498571      7.111835
  N      -8.791751      4.728648      6.250377
  C      -9.147438      3.681845      5.460995
  C     -10.147088      3.899793      4.488355
  C     -10.507828      2.880561      3.661835
  C      -9.888885      1.608983      3.780410
  C      -8.919352      1.360298      4.718566
  C      -8.519734      2.386077      5.583006
  H      -3.359325      3.674050      8.301086
  H      -4.289616      2.990505      6.953358
  H      -3.340640      5.930859      6.918682
  H      -4.872327      5.362710      7.717633
  H      -8.290940      6.965485      3.215109
  H      -6.499605      6.233907     -0.901129
  H      -4.315228      5.308693     -1.723174
  H      -2.534612      4.655705     -0.100573
  H      -2.884243      4.930119      2.330932
  H      -2.262137     -1.035898      4.663218
  H      -0.681286     -1.405788      3.964400
  H      -2.337351     -1.647788      2.273818
  H      -1.219910     -0.320612      1.860734
  H      -7.482339      3.486221      3.330653
  H      -7.684151      3.045007     -1.118955
  H      -6.161693      2.158664     -2.879662
  H      -4.002305      1.121037     -2.254698
  H      -3.374194      0.892694      0.071105
  H      -4.399241     -0.419267      5.895886
  H      -3.559719     -1.434117      7.093863
  H      -5.659142     -0.868604      8.054776
  H      -4.477970      0.188042      8.909983
  H      -7.517890      5.337362      7.745036
  H     -10.599703      4.892656      4.421672
  H     -11.269364      3.049704      2.906817
  H     -10.181736      0.817296      3.111719
  H      -8.448346      0.380236      4.798929
  N      -1.577091      3.164314      3.992427
  H      -1.718703      4.169181      4.071725
  H      -1.222179      2.940018      3.094758
98
Coordinates from ORCA-job orca E -6652.230257331866
  N      -2.279527      3.468209      6.495587
  Mo     -2.190706      1.824026      5.422097
  N      -2.761384      0.507668      6.830498
  C      -1.775987      0.225191      7.872621
  C      -0.801321      1.385259      8.022033
  N      -0.339786      1.857282      6.677558
  C       0.119940      3.278006      6.704497
  C      -1.097646      4.169748      6.966007
  C       0.713073      0.961345      6.118376
  C       0.462142      0.830108      4.620050
  N      -0.955580      0.620365      4.465374
  H      -0.966623      5.141018      6.459280
  H      -1.209799      4.384377      8.044667
  H       0.547525      3.490214      5.709054
  H       0.909608      3.414691      7.469423
  H       1.048116      0.001528      4.196828
  H       0.766460      1.757514      4.105043
  H       0.603610     -0.023059      6.591497
  H       1.710976      1.357346      6.361464
  H      -2.252981      0.050844      8.854347
  H      -1.238600     -0.713373      7.627136
  H      -1.305631      2.223748      8.514075
  H       0.070868      1.103204      8.634289
  C      -3.521407      3.744996      7.195158
  C      -4.108594      5.125921      6.906773
  O      -4.848911      5.161143      5.666010
  C      -4.236548      5.652694      4.570210
  O      -3.054243      5.928923      4.498595
  C      -5.228027      5.879392      3.443961
  N      -6.456208      6.317766      3.817072
  C      -7.346289      6.635889      2.819216
  N      -7.139586      6.551104      1.515302
  C      -5.902163      6.076870      1.114004
  C      -5.648695      5.932833     -0.274480
  C      -4.432180      5.425004     -0.703389
  C      -3.421467      5.043281      0.235819
  C      -3.630947      5.188137      1.592946
  C      -4.867782      5.709712      2.069842
  C      -1.477563     -0.642935      3.989819
  C      -1.984923     -0.620167      2.554492
  O      -3.124357      0.216153      2.163686
  C      -3.825336      1.040009      2.919453
  O      -3.629359      1.188284      4.158768
  C      -4.933451      1.762471      2.263499
  N      -5.756171      2.368011      3.147200
  C      -6.852690      2.995569      2.662027
  N      -7.246966      3.044474      1.411679
  C      -6.408571      2.487714      0.487554
  C      -6.773647      2.588550     -0.870527
  C      -5.922259      2.114342     -1.858678
  C      -4.674746      1.525905     -1.515981
  C      -4.303754      1.384482     -0.205259
  C      -5.162150      1.840356      0.845224
  C      -3.899182     -0.400656      6.881596
  C      -4.940728     -0.043473      7.942891
  O      -5.661084      1.161098      7.590024
  C      -6.787255      0.974606      6.866115
  O      -7.165790     -0.116611      6.501293
  C      -7.510943      2.274673      6.604923
  N      -7.134007      3.307060      7.358425
  C      -7.804276      4.472536      7.177571
  N      -8.788724      4.706323      6.324717
  C      -9.171174      3.665162      5.519724
  C     -10.195020      3.883053      4.548281
  C     -10.598943      2.856032      3.690150
  C     -10.002316      1.576403      3.775302
  C      -9.002031      1.329854      4.717657
  C      -8.556864      2.368208      5.615924
  H      -3.357513      3.675194      8.288531
  H      -4.285123      2.995768      6.942310
  H      -3.340929      5.902157      6.893074
  H      -4.849522      5.354416      7.673315
  H      -8.335769      7.003534      3.155332
  H      -6.451499      6.218801     -0.973645
  H      -4.248163      5.302946     -1.766087
  H      -2.470645      4.633908     -0.122875
  H      -2.854575      4.901775      2.305617
  H      -2.255548     -1.030915      4.663106
  H      -0.673077     -1.399162      3.979715
  H      -2.301573     -1.626743      2.266770
  H      -1.190242     -0.297834      1.880297
  H      -7.486455      3.508629      3.399928
  H      -7.729517      3.078932     -1.099945
  H      -6.197563      2.206349     -2.905050
  H      -3.997589      1.175210     -2.307826
  H      -3.338992      0.927182      0.026852
  H      -4.396246     -0.417813      5.900706
  H      -3.554738     -1.432443      7.096502
  H      -5.653021     -0.870164      8.062843
  H      -4.472243      0.185430      8.909202
  H      -7.489436      5.305576      7.817363
  H     -10.632116      4.878381      4.504184
  H     -11.380005      3.025640      2.936665
  H     -10.331105      0.772436      3.081615
  H      -8.549514      0.347167      4.773908
  N      -1.565878      3.167371      4.001087
  H      -1.717340      4.213483      4.090929
  H      -1.192825      2.926387      3.072594
98
Coordinates from ORCA-job orca E -6652.231240244578
  N      -2.298991      3.477996      6.506071
  Mo     -2.205759      1.838542      5.424238
  N      -2.766751      0.512546      6.823570
  C      -1.780337      0.226595      7.861994
  C      -0.813013      1.387846      8.020647
  N      -0.354479      1.868844      6.682789
  C       0.096178      3.288579      6.714984
  C      -1.122657      4.180022      6.977396
  C       0.704320      0.978645      6.120734
  C       0.450990      0.855476      4.621425
  N      -0.965631      0.640756      4.462832
  H      -0.990867      5.156821      6.470150
  H      -1.235473      4.397497      8.059243
  H       0.516320      3.499889      5.724127
  H       0.883537      3.423722      7.475327
  H       1.041706      0.029943      4.196423
  H       0.751876      1.783335      4.112017
  H       0.602291     -0.007263      6.587541
  H       1.698739      1.375914      6.364423
  H      -2.255804      0.045280      8.840017
  H      -1.237190     -0.709131      7.611914
  H      -1.321466      2.222134      8.516157
  H       0.056831      1.104567      8.631617
  C      -3.531813      3.750394      7.207288
  C      -4.102164      5.132569      6.916794
  O      -4.838737      5.183232      5.672586
  C      -4.227636      5.661758      4.585625
  O      -3.043388      5.934246      4.506440
  C      -5.222658      5.890939      3.476632
  N      -6.401040      6.321492      3.864301
  C      -7.280864      6.625736      2.882576
  N      -7.087240      6.538900      1.574166
  C      -5.885850      6.063173      1.160742
  C      -5.642802      5.902824     -0.234330
  C      -4.459732      5.390148     -0.673972
  C      -3.467716      5.019813      0.251080
  C      -3.663632      5.178204      1.614837
  C      -4.875816      5.707592      2.101043
  C      -1.477587     -0.629327      3.978633
  C      -1.986573     -0.601325      2.537825
  O      -3.140195      0.241293      2.162784
  C      -3.838647      1.059691      2.926421
  O      -3.639866      1.205074      4.154511
  C      -4.956358      1.770855      2.264988
  N      -5.783704      2.366000      3.141248
  C      -6.883270      2.977922      2.639199
  N      -7.277519      3.006888      1.353460
  C      -6.423783      2.449791      0.433079
  C      -6.780744      2.524126     -0.963580
  C      -5.915971      2.047381     -1.929429
  C      -4.668076      1.483046     -1.533608
  C      -4.302836      1.372083     -0.179466
  C      -5.176369      1.829749      0.838345
  C      -3.900659     -0.397946      6.861700
  C      -4.946573     -0.050175      7.916183
  O      -5.670333      1.148281      7.567441
  C      -6.790014      0.960955      6.841676
  O      -7.167513     -0.117871      6.463761
  C      -7.506810      2.257929      6.592176
  N      -7.138688      3.266010      7.340990
  C      -7.795394      4.428605      7.170224
  N      -8.764662      4.684861      6.326613
  C      -9.141453      3.669864      5.525122
  C     -10.148648      3.917626      4.563531
  C     -10.540513      2.919518      3.716672
  C      -9.946836      1.643357      3.802593
  C      -8.967455      1.365450      4.727434
  C      -8.535498      2.375093      5.615981
  H      -3.370384      3.675391      8.304013
  H      -4.297911      3.005324      6.952995
  H      -3.327068      5.897794      6.908627
  H      -4.844536      5.362042      7.680429
  H      -8.260600      7.000594      3.234359
  H      -6.428541      6.180039     -0.922387
  H      -4.282445      5.251794     -1.745360
  H      -2.539185      4.605756     -0.117785
  H      -2.895854      4.896527      2.320845
  H      -2.253166     -1.029605      4.652836
  H      -0.666467     -1.381587      3.964490
  H      -2.298380     -1.625044      2.246836
  H      -1.185280     -0.263279      1.848085
  H      -7.519354      3.484999      3.361881
  H      -7.731963      2.995217     -1.228025
  H      -6.181908      2.118359     -2.995118
  H      -3.981871      1.130384     -2.297219
  H      -3.340186      0.934098      0.091647
  H      -4.393200     -0.410727      5.882355
  H      -3.555438     -1.426936      7.070966
  H      -5.654347     -0.878260      8.028403
  H      -4.484092      0.174901      8.878799
  H      -7.480238      5.242689      7.812088
  H     -10.584682      4.913070      4.517355
  H     -11.308878      3.115053      2.969762
  H     -10.265915      0.866502      3.120090
  H      -8.515095      0.382798      4.785652
  N      -1.586068      3.192198      4.003653
  H      -1.730036      4.203876      4.089120
  H      -1.206983      2.959657      3.056056
98
Coordinates from ORCA-job orca E -6652.230645953646
  N      -2.293069      3.474396      6.505271
  Mo     -2.205069      1.835025      5.416067
  N      -2.766176      0.509953      6.819390
  C      -1.775488      0.222231      7.857969
  C      -0.801974      1.386704      8.013766
  N      -0.346501      1.867494      6.667616
  C       0.104459      3.289798      6.701782
  C      -1.115887      4.176550      6.974506
  C       0.711730      0.977384      6.099312
  C       0.455898      0.851113      4.593279
  N      -0.966548      0.634858      4.442640
  H      -0.992350      5.153006      6.473279
  H      -1.223124      4.385554      8.057756
  H       0.524105      3.506350      5.714062
  H       0.891782      3.426303      7.462735
  H       1.046064      0.022674      4.162398
  H       0.758369      1.786217      4.080519
  H       0.607122     -0.011564      6.569578
  H       1.710226      1.377984      6.342046
  H      -2.249382      0.038355      8.841361
  H      -1.233977     -0.712909      7.603346
  H      -1.307812      2.223087      8.513254
  H       0.073336      1.103867      8.622148
  C      -3.529787      3.747931      7.212714
  C      -4.118290      5.136679      6.938371
  O      -4.857634      5.167883      5.698017
  C      -4.239314      5.666207      4.603598
  O      -3.045013      5.948593      4.520031
  C      -5.228385      5.885505      3.493057
  N      -6.393593      6.299880      3.882558
  C      -7.280667      6.609903      2.920285
  N      -7.113372      6.535837      1.626767
  C      -5.919132      6.075874      1.210260
  C      -5.691992      5.926346     -0.172510
  C      -4.488578      5.407663     -0.627449
  C      -3.477148      5.036716      0.276780
  C      -3.663170      5.192125      1.631571
  C      -4.891526      5.717010      2.127892
  C      -1.488903     -0.631890      3.956973
  C      -2.009661     -0.606746      2.522734
  O      -3.160005      0.221921      2.141791
  C      -3.856498      1.048556      2.910549
  O      -3.645822      1.202247      4.153975
  C      -4.968835      1.753345      2.253806
  N      -5.788798      2.351732      3.117824
  C      -6.865046      2.956594      2.619152
  N      -7.240892      2.994543      1.349226
  C      -6.392270      2.433883      0.442198
  C      -6.726696      2.509758     -0.931568
  C      -5.873168      2.025053     -1.891357
  C      -4.657807      1.453807     -1.517184
  C      -4.311773      1.340170     -0.180360
  C      -5.176412      1.806994      0.835937
  C      -3.906243     -0.396503      6.861418
  C      -4.942814     -0.044913      7.930475
  O      -5.661958      1.172621      7.585061
  C      -6.796492      0.985883      6.849791
  O      -7.196510     -0.122646      6.466594
  C      -7.510187      2.301637      6.586009
  N      -7.150038      3.348902      7.346497
  C      -7.818053      4.522059      7.162418
  N      -8.787365      4.754716      6.295443
  C      -9.150172      3.704099      5.485904
  C     -10.149653      3.925025      4.508752
  C     -10.521784      2.897896      3.665739
  C      -9.913826      1.616457      3.773851
  C      -8.945690      1.364245      4.712507
  C      -8.533190      2.400167      5.594731
  H      -3.365379      3.671971      8.309272
  H      -4.292931      2.993715      6.960277
  H      -3.338184      5.926234      6.924698
  H      -4.872073      5.365685      7.719636
  H      -8.238864      6.959825      3.266664
  H      -6.494681      6.208187     -0.848106
  H      -4.315607      5.270907     -1.700136
  H      -2.532260      4.621056     -0.104231
  H      -2.875125      4.906479      2.324707
  H      -2.263488     -1.024410      4.632944
  H      -0.678393     -1.388605      3.935434
  H      -2.324196     -1.612561      2.236789
  H      -1.222400     -0.278839      1.840228
  H      -7.503681      3.465249      3.344729
  H      -7.660951      2.983788     -1.181867
  H      -6.127718      2.092793     -2.949806
  H      -3.978589      1.088738     -2.289843
  H      -3.369241      0.895969      0.075461
  H      -4.407457     -0.403885      5.880362
  H      -3.564883     -1.432819      7.066495
  H      -5.658172     -0.874902      8.041396
  H      -4.473214      0.173280      8.904886
  H      -7.513549      5.361758      7.812978
  H     -10.595123      4.925671      4.451097
  H     -11.284694      3.069699      2.905937
  H     -10.215354      0.819621      3.091775
  H      -8.481418      0.376330      4.784928
  N      -1.586540      3.184940      3.987031
  H      -1.724058      4.157386      4.069822
  H      -1.222687      2.956551      3.064936
98
Coordinates from ORCA-job orca E -6652.231055780423
  N      -2.275546      3.472342      6.498338
  Mo     -2.191280      1.829019      5.421875
  N      -2.762687      0.509556      6.826547
  C      -1.776623      0.222522      7.868307
  C      -0.801310      1.382917      8.020746
  N      -0.340005      1.858343      6.678321
  C       0.118278      3.276708      6.707427
  C      -1.090006      4.169758      6.969702
  C       0.712025      0.961633      6.117826
  C       0.460656      0.831235      4.618806
  N      -0.957865      0.625081      4.462600
  H      -0.950344      5.140355      6.468262
  H      -1.201305      4.383864      8.045387
  H       0.538618      3.490529      5.724641
  H       0.899646      3.407574      7.462300
  H       1.044995      0.000909      4.196307
  H       0.768305      1.758943      4.104132
  H       0.604258     -0.023911      6.591269
  H       1.711587      1.357772      6.359678
  H      -2.253635      0.045964      8.848629
  H      -1.239608     -0.715150      7.620960
  H      -1.305643      2.220234      8.514003
  H       0.071656      1.098723      8.631536
  C      -3.517893      3.751951      7.202637
  C      -4.104059      5.131838      6.915920
  O      -4.850058      5.164099      5.679614
  C      -4.238487      5.645586      4.587807
  O      -3.051138      5.923330      4.517137
  C      -5.234601      5.874600      3.465095
  N      -6.462870      6.321832      3.842938
  C      -7.352408      6.636920      2.847866
  N      -7.150109      6.545592      1.542675
  C      -5.915246      6.067513      1.142047
  C      -5.672588      5.922591     -0.237714
  C      -4.463393      5.417016     -0.657931
  C      -3.457739      5.040388      0.284856
  C      -3.653906      5.181758      1.628634
  C      -4.880467      5.700999      2.095224
  C      -1.485861     -0.635965      3.985290
  C      -1.996871     -0.614115      2.550943
  O      -3.144345      0.219640      2.164677
  C      -3.842603      1.045235      2.918629
  O      -3.631819      1.200474      4.159610
  C      -4.954300      1.758632      2.257525
  N      -5.768636      2.355753      3.112461
  C      -6.858580      2.971704      2.611418
  N      -7.256957      3.019542      1.368615
  C      -6.423644      2.468816      0.476263
  C      -6.786416      2.567283     -0.869670
  C      -5.940240      2.097523     -1.832218
  C      -4.696728      1.516622     -1.478829
  C      -4.326139      1.378542     -0.177050
  C      -5.182569      1.830645      0.850008
  C      -3.902226     -0.396845      6.867122
  C      -4.949382     -0.041053      7.922265
  O      -5.659703      1.166692      7.562102
  C      -6.783217      0.984504      6.828561
  O      -7.172484     -0.114624      6.449985
  C      -7.496173      2.287724      6.565137
  N      -7.124911      3.331313      7.314716
  C      -7.792299      4.499020      7.126817
  N      -8.766935      4.723545      6.270458
  C      -9.139458      3.672911      5.475188
  C     -10.146848      3.883512      4.509862
  C     -10.535075      2.856362      3.675077
  C      -9.936102      1.583442      3.779049
  C      -8.954444      1.344259      4.710644
  C      -8.526527      2.379050      5.583906
  H      -3.350068      3.684404      8.295146
  H      -4.285311      3.002948      6.951556
  H      -3.330699      5.907378      6.897998
  H      -4.843681      5.366272      7.686073
  H      -8.332566      6.996590      3.182532
  H      -6.474166      6.205797     -0.940264
  H      -4.285671      5.296026     -1.716951
  H      -2.516955      4.636632     -0.066658
  H      -2.879003      4.897871      2.347231
  H      -2.262326     -1.023758      4.660560
  H      -0.683212     -1.393430      3.972177
  H      -2.312085     -1.627967      2.265126
  H      -1.201051     -0.287805      1.872044
  H      -7.484897      3.490229      3.337242
  H      -7.741064      3.053401     -1.109437
  H      -6.218415      2.186987     -2.878073
  H      -4.019263      1.167148     -2.259449
  H      -3.361485      0.926904      0.064345
  H      -4.393729     -0.407219      5.883437
  H      -3.561514     -1.429635      7.077668
  H      -5.664830     -0.864944      8.035134
  H      -4.489200      0.185599      8.894347
  H      -7.481263      5.337547      7.759650
  H     -10.584651      4.874764      4.452885
  H     -11.303502      3.018875      2.927030
  H     -10.252205      0.782068      3.106267
  H      -8.500298      0.365034      4.781613
  N      -1.555612      3.172404      4.008345
  H      -1.697591      4.187511      4.091846
  H      -1.190741      2.949302      3.111019
98
Coordinates from ORCA-job orca E -6652.231344779314
  N      -2.295402      3.471664      6.506619
  Mo     -2.197540      1.836648      5.421370
  N      -2.761821      0.509302      6.821100
  C      -1.775009      0.221253      7.858899
  C      -0.806118      1.381326      8.018802
  N      -0.346280      1.864444      6.680899
  C       0.104949      3.286160      6.716714
  C      -1.120354      4.173321      6.981527
  C       0.712675      0.977423      6.116180
  C       0.460514      0.855434      4.616171
  N      -0.956422      0.639353      4.458395
  H      -0.995714      5.148014      6.477684
  H      -1.233696      4.383051      8.062097
  H       0.531134      3.499850      5.718826
  H       0.895862      3.423711      7.485541
  H       1.051929      0.030998      4.189335
  H       0.761324      1.785443      4.106765
  H       0.610559     -0.010095      6.582521
  H       1.708128      1.376035      6.360595
  H      -2.250045      0.037201      8.837904
  H      -1.233102     -0.713189      7.605841
  H      -1.313380      2.215313      8.517393
  H       0.063716      1.095638      8.630785
  C      -3.533533      3.739106      7.204408
  C      -4.112984      5.122257      6.919573
  O      -4.845331      5.172940      5.669627
  C      -4.238920      5.669330      4.583064
  O      -3.066419      5.953545      4.512758
  C      -5.229514      5.890436      3.460536
  N      -6.442504      6.319648      3.829033
  C      -7.319260      6.622404      2.828360
  N      -7.105004      6.533978      1.525809
  C      -5.880188      6.062632      1.130091
  C      -5.612670      5.896139     -0.266236
  C      -4.403210      5.378730     -0.698940
  C      -3.410237      5.011968      0.241482
  C      -3.632873      5.180214      1.608881
  C      -4.865531      5.710774      2.087561
  C      -1.466949     -0.627851      3.968505
  C      -1.974549     -0.594353      2.528327
  O      -3.131828      0.237636      2.153642
  C      -3.833021      1.056992      2.916908
  O      -3.633572      1.209487      4.149359
  C      -4.951230      1.769534      2.261576
  N      -5.779291      2.371902      3.148079
  C      -6.880353      2.990344      2.659557
  N      -7.272439      3.025555      1.393837
  C      -6.425981      2.466807      0.464859
  C      -6.786206      2.549025     -0.909250
  C      -5.929479      2.070174     -1.892875
  C      -4.682794      1.495422     -1.529331
  C      -4.316092      1.374555     -0.202199
  C      -5.178718      1.833787      0.838073
  C      -3.896143     -0.403061      6.862030
  C      -4.935994     -0.061680      7.925868
  O      -5.664569      1.139121      7.588577
  C      -6.789761      0.959864      6.863854
  O      -7.167335     -0.111116      6.485406
  C      -7.511893      2.260784      6.622519
  N      -7.141231      3.272547      7.372506
  C      -7.808619      4.442576      7.192827
  N      -8.789762      4.699491      6.335003
  C      -9.168514      3.678823      5.533276
  C     -10.191073      3.922860      4.552451
  C     -10.588357      2.916918      3.705736
  C      -9.985932      1.634065      3.807745
  C      -8.988236      1.360456      4.754827
  C      -8.551626      2.378212      5.639905
  H      -3.375228      3.658690      8.302062
  H      -4.294603      2.990128      6.943711
  H      -3.343672      5.899770      6.918752
  H      -4.860496      5.339287      7.686616
  H      -8.297577      6.981199      3.154246
  H      -6.397624      6.167210     -0.967005
  H      -4.206576      5.232826     -1.771806
  H      -2.459822      4.588677     -0.124497
  H      -2.868089      4.899621      2.321769
  H      -2.242328     -1.031175      4.639829
  H      -0.654694     -1.379080      3.951636
  H      -2.277258     -1.614980      2.228908
  H      -1.175596     -0.247073      1.845563
  H      -7.520805      3.494711      3.392082
  H      -7.739034      3.027956     -1.152629
  H      -6.199701      2.147768     -2.946854
  H      -4.003247      1.141169     -2.310256
  H      -3.355289      0.927571      0.044203
  H      -4.393891     -0.411815      5.883717
  H      -3.549360     -1.434310      7.065790
  H      -5.643129     -0.893438      8.038539
  H      -4.465129      0.158533      8.888404
  H      -7.494639      5.261470      7.834947
  H     -10.633661      4.922052      4.495262
  H     -11.368213      3.109095      2.945915
  H     -10.309270      0.849194      3.125503
  H      -8.530158      0.374339      4.824985
  N      -1.576477      3.195371      4.007850
  H      -1.724751      4.239602      4.106984
  H      -1.195204      2.962365      3.069614
98
Coordinates from ORCA-job orca E -6652.231377453792
  N      -2.285352      3.483202      6.506640
  Mo     -2.194950      1.844297      5.417360
  N      -2.766408      0.519900      6.814161
  C      -1.783699      0.228739      7.857770
  C      -0.812710      1.391525      8.022246
  N      -0.347813      1.873825      6.682667
  C       0.103768      3.295161      6.722873
  C      -1.107645      4.181423      6.984705
  C       0.712344      0.981947      6.124142
  C       0.464284      0.856290      4.620083
  N      -0.955374      0.645988      4.457892
  H      -0.968426      5.155621      6.491093
  H      -1.221337      4.389874      8.060106
  H       0.526221      3.516637      5.746633
  H       0.878401      3.426498      7.481333
  H       1.052738      0.026122      4.195889
  H       0.771945      1.786177      4.109361
  H       0.605514     -0.005125      6.591659
  H       1.707074      1.380064      6.372624
  H      -2.263365      0.042217      8.836706
  H      -1.239680     -0.707579      7.603595
  H      -1.320705      2.227054      8.517097
  H       0.056063      1.106610      8.635239
  C      -3.526225      3.755227      7.207832
  C      -4.114238      5.144151      6.928797
  O      -4.845696      5.168032      5.681324
  C      -4.215655      5.661256      4.586982
  O      -3.020007      5.952441      4.509349
  C      -5.200635      5.871798      3.469187
  N      -6.366050      6.294948      3.859015
  C      -7.252873      6.603281      2.889720
  N      -7.073813      6.519945      1.585169
  C      -5.877329      6.047837      1.168766
  C      -5.647450      5.896307     -0.217939
  C      -4.461285      5.386355     -0.658917
  C      -3.456139      5.015034      0.254796
  C      -3.640666      5.165874      1.611531
  C      -4.859253      5.691136      2.097876
  C      -1.474509     -0.620371      3.968116
  C      -1.982351     -0.590724      2.529767
  O      -3.140008      0.240601      2.150749
  C      -3.835808      1.064318      2.916290
  O      -3.626338      1.220441      4.146969
  C      -4.963055      1.760797      2.259337
  N      -5.785889      2.353298      3.143338
  C      -6.882336      2.960763      2.651841
  N      -7.274765      2.999488      1.370325
  C      -6.424839      2.441130      0.439152
  C      -6.778447      2.523223     -0.951908
  C      -5.920041      2.043429     -1.925850
  C      -4.682744      1.471822     -1.546314
  C      -4.318822      1.356253     -0.193472
  C      -5.186478      1.817131      0.832273
  C      -3.904809     -0.388126      6.846076
  C      -4.954814     -0.041408      7.903852
  O      -5.681927      1.165790      7.558520
  C      -6.805703      0.972103      6.829767
  O      -7.183237     -0.122643      6.450356
  C      -7.528858      2.274791      6.573766
  N      -7.159911      3.296954      7.336655
  C      -7.817270      4.458171      7.181850
  N      -8.782834      4.706382      6.344281
  C      -9.159256      3.679339      5.528394
  C     -10.160003      3.917808      4.581903
  C     -10.554106      2.905262      3.726494
  C      -9.968600      1.623918      3.790729
  C      -8.995858      1.356480      4.700393
  C      -8.560147      2.380550      5.599289
  H      -3.370218      3.681618      8.305523
  H      -4.288745      2.999703      6.951024
  H      -3.333637      5.933231      6.919114
  H      -4.877548      5.373538      7.703829
  H      -8.231794      6.978194      3.247043
  H      -6.444426      6.179233     -0.897564
  H      -4.293751      5.256262     -1.724841
  H      -2.524868      4.607665     -0.112311
  H      -2.860554      4.881894      2.313828
  H      -2.254510     -1.014421      4.637810
  H      -0.667747     -1.378320      3.954387
  H      -2.291236     -1.605616      2.240077
  H      -1.187881     -0.253526      1.846948
  H      -7.516000      3.465876      3.380267
  H      -7.724224      2.997217     -1.202166
  H      -6.184252      2.116115     -2.987935
  H      -4.002296      1.114325     -2.318914
  H      -3.362374      0.914678      0.065574
  H      -4.396859     -0.397122      5.861688
  H      -3.561354     -1.421989      7.053739
  H      -5.662604     -0.873396      8.008220
  H      -4.497055      0.179847      8.877086
  H      -7.505069      5.279368      7.840347
  H     -10.589710      4.916846      4.556716
  H     -11.318451      3.091405      2.992384
  H     -10.287551      0.835751      3.098980
  H      -8.547400      0.370114      4.741097
  N      -1.559902      3.194357      3.993589
  H      -1.697210      4.193577      4.075828
  H      -1.179923      2.964528      3.053737
98
Coordinates from ORCA-job orca E -6652.231769935633
  N      -2.293064      3.479206      6.510384
  Mo     -2.200699      1.843389      5.419844
  N      -2.764460      0.510800      6.815589
  C      -1.775041      0.218419      7.851879
  C      -0.801570      1.379056      8.015368
  N      -0.343906      1.867528      6.675008
  C       0.109970      3.286369      6.713765
  C      -1.116269      4.181503      6.988294
  C       0.712350      0.979293      6.103815
  C       0.458894      0.856606      4.601536
  N      -0.961338      0.646917      4.448083
  H      -0.990243      5.170766      6.481425
  H      -1.232544      4.392301      8.085269
  H       0.533638      3.503595      5.716536
  H       0.906210      3.415939      7.481471
  H       1.045522      0.028843      4.173110
  H       0.765080      1.788361      4.091859
  H       0.609120     -0.009763      6.571952
  H       1.711344      1.378694      6.346127
  H      -2.249434      0.031054      8.830693
  H      -1.235427     -0.713112      7.594538
  H      -1.307305      2.210942      8.519007
  H       0.074106      1.090838      8.622585
  C      -3.529772      3.754588      7.214101
  C      -4.111287      5.129561      6.917472
  O      -4.858381      5.167170      5.690041
  C      -4.248093      5.646825      4.600842
  O      -3.056580      5.920710      4.526148
  C      -5.236131      5.873910      3.483509
  N      -6.427935      6.310322      3.854201
  C      -7.301794      6.616593      2.863752
  N      -7.107343      6.525149      1.565750
  C      -5.897147      6.052175      1.171476
  C      -5.649199      5.895724     -0.207637
  C      -4.441842      5.377629     -0.630092
  C      -3.446949      5.005321      0.305714
  C      -3.651886      5.162580      1.653541
  C      -4.879898      5.692717      2.119903
  C      -1.490270     -0.610681      3.959952
  C      -2.010404     -0.578665      2.527998
  O      -3.160774      0.237843      2.150298
  C      -3.858852      1.063078      2.911785
  O      -3.642508      1.222347      4.152635
  C      -4.974475      1.765445      2.257103
  N      -5.792128      2.357299      3.107784
  C      -6.879406      2.958303      2.604996
  N      -7.271302      2.994737      1.349777
  C      -6.429179      2.445580      0.457938
  C      -6.783635      2.524900     -0.902253
  C      -5.932582      2.055838     -1.854583
  C      -4.696801      1.495016     -1.484083
  C      -4.332678      1.374422     -0.164302
  C      -5.194972      1.825747      0.849086
  C      -3.900509     -0.399344      6.851068
  C      -4.937703     -0.057818      7.918185
  O      -5.650847      1.155441      7.572158
  C      -6.786966      0.969092      6.842975
  O      -7.189366     -0.146101      6.460975
  C      -7.494182      2.280792      6.581216
  N      -7.120618      3.320537      7.327440
  C      -7.785344      4.494588      7.136416
  N      -8.760553      4.731160      6.273669
  C      -9.136179      3.687365      5.480683
  C     -10.144263      3.913583      4.502037
  C     -10.532556      2.896804      3.668359
  C      -9.933736      1.620300      3.786872
  C      -8.955371      1.362953      4.729823
  C      -8.525115      2.386817      5.599071
  H      -3.357694      3.689451      8.304988
  H      -4.294509      3.008032      6.968847
  H      -3.343935      5.888432      6.889246
  H      -4.836629      5.373078      7.677432
  H      -8.273022      6.980835      3.194909
  H      -6.442100      6.176084     -0.908441
  H      -4.254456      5.241670     -1.695793
  H      -2.502871      4.587970     -0.049762
  H      -2.881497      4.877640      2.369850
  H      -2.264838     -1.003560      4.635712
  H      -0.683775     -1.368473      3.934707
  H      -2.318169     -1.577004      2.234134
  H      -1.230176     -0.245435      1.856259
  H      -7.511311      3.470197      3.329144
  H      -7.733597      2.993685     -1.153355
  H      -6.203536      2.128600     -2.907520
  H      -4.016904      1.144377     -2.255235
  H      -3.372729      0.936728      0.089727
  H      -4.400052     -0.399285      5.872836
  H      -3.556723     -1.433583      7.047026
  H      -5.654228     -0.885160      8.028236
  H      -4.468690      0.158211      8.889905
  H      -7.471371      5.328929      7.768519
  H     -10.581504      4.909865      4.433929
  H     -11.301640      3.072334      2.904486
  H     -10.249697      0.830244      3.113377
  H      -8.501342      0.379072      4.808841
  N      -1.565074      3.200170      4.014728
  H      -1.701778      4.171276      4.101742
  H      -1.192920      2.977726      3.102993
98
Coordinates from ORCA-job orca E -6652.232411632522
  N      -2.285501      3.470985      6.501065
  Mo     -2.191880      1.835862      5.417108
  N      -2.765565      0.511449      6.816302
  C      -1.781097      0.218977      7.857100
  C      -0.810645      1.381154      8.017516
  N      -0.346895      1.862964      6.679487
  C       0.105291      3.285097      6.717921
  C      -1.104512      4.164671      6.976779
  C       0.710845      0.973354      6.118731
  C       0.463247      0.848116      4.618739
  N      -0.953814      0.636076      4.457348
  H      -0.969081      5.124388      6.488440
  H      -1.213358      4.368074      8.038346
  H       0.529028      3.503429      5.739513
  H       0.879909      3.422448      7.476836
  H       1.052893      0.020587      4.194593
  H       0.768547      1.778445      4.107405
  H       0.607095     -0.014282      6.587369
  H       1.706608      1.372439      6.364030
  H      -2.258038      0.033838      8.836899
  H      -1.240658     -0.717234      7.602826
  H      -1.318322      2.216286      8.513897
  H       0.057874      1.096189      8.630639
  C      -3.527404      3.739581      7.200477
  C      -4.111937      5.124373      6.924699
  O      -4.842238      5.170703      5.670722
  C      -4.235480      5.668377      4.590866
  O      -3.062320      5.955653      4.524244
  C      -5.228675      5.889264      3.468310
  N      -6.447159      6.325896      3.836578
  C      -7.329127      6.637465      2.842787
  N      -7.126984      6.552259      1.551049
  C      -5.899227      6.073589      1.155165
  C      -5.643029      5.909965     -0.229794
  C      -4.428229      5.383677     -0.661408
  C      -3.431173      5.012487      0.277149
  C      -3.642654      5.176539      1.629613
  C      -4.872418      5.710512      2.103338
  C      -1.468674     -0.630012      3.967094
  C      -1.971123     -0.598201      2.525943
  O      -3.140199      0.231830      2.151994
  C      -3.841067      1.053393      2.911100
  O      -3.629927      1.216399      4.146378
  C      -4.960170      1.760047      2.253716
  N      -5.775922      2.365178      3.125731
  C      -6.865557      2.983108      2.633432
  N      -7.260105      3.024453      1.385027
  C      -6.426435      2.462507      0.475438
  C      -6.785792      2.551058     -0.875996
  C      -5.943024      2.065262     -1.853877
  C      -4.708046      1.478438     -1.507640
  C      -4.340080      1.352947     -0.199963
  C      -5.190828      1.821008      0.839868
  C      -3.903916     -0.396095      6.850362
  C      -4.947360     -0.049183      7.910891
  O      -5.662862      1.158602      7.567580
  C      -6.782456      0.990175      6.833511
  O      -7.165752     -0.085171      6.442714
  C      -7.501500      2.292120      6.592649
  N      -7.134827      3.327948      7.349665
  C      -7.806910      4.497931      7.166702
  N      -8.784854      4.730712      6.301511
  C      -9.154868      3.685179      5.499369
  C     -10.169391      3.901204      4.523504
  C     -10.556561      2.874716      3.688476
  C      -9.949866      1.597336      3.796321
  C      -8.959855      1.352671      4.735141
  C      -8.535013      2.388224      5.610267
  H      -3.370862      3.657239      8.297937
  H      -4.289178      2.988819      6.935014
  H      -3.337156      5.914290      6.931624
  H      -4.870631      5.336109      7.698141
  H      -8.297095      6.989513      3.165144
  H      -6.434930      6.187152     -0.929415
  H      -4.237437      5.240091     -1.728998
  H      -2.483353      4.588201     -0.085345
  H      -2.873933      4.891532      2.341621
  H      -2.244889     -1.032536      4.636057
  H      -0.659668     -1.381825      3.953759
  H      -2.266362     -1.634448      2.224970
  H      -1.163825     -0.239664      1.840102
  H      -7.497574      3.498724      3.364458
  H      -7.733924      3.039854     -1.110254
  H      -6.218145      2.146775     -2.901404
  H      -4.035598      1.115824     -2.295295
  H      -3.384649      0.896255      0.035011
  H      -4.396068     -0.399128      5.866872
  H      -3.563664     -1.430896      7.052850
  H      -5.658880     -0.875510      8.018484
  H      -4.483277      0.168668      8.880059
  H      -7.498767      5.332794      7.808462
  H     -10.614959      4.895762      4.464282
  H     -11.331156      3.042593      2.936531
  H     -10.265198      0.796815      3.124026
  H      -8.498566      0.370394      4.810124
  N      -1.558117      3.190878      4.008235
  H      -1.698265      4.236333      4.107935
  H      -1.184188      2.969965      3.102821
98
Coordinates from ORCA-job orca E -6652.231183397023
  N      -2.280211      3.481300      6.525458
  Mo     -2.184981      1.852670      5.421808
  N      -2.756031      0.518983      6.811426
  C      -1.772858      0.220745      7.851584
  C      -0.799030      1.375754      8.024296
  N      -0.333114      1.868052      6.688288
  C       0.121790      3.287107      6.738736
  C      -1.107144      4.183559      7.014661
  C       0.726856      0.980966      6.120444
  C       0.475259      0.866051      4.615990
  N      -0.944322      0.658200      4.454573
  H      -0.976436      5.182977      6.514378
  H      -1.231928      4.384789      8.115845
  H       0.550512      3.512400      5.744117
  H       0.910361      3.406389      7.511574
  H       1.061877      0.038913      4.185910
  H       0.782648      1.796335      4.110363
  H       0.621067     -0.009343      6.581214
  H       1.723133      1.376502      6.369949
  H      -2.252535      0.028599      8.827697
  H      -1.230810     -0.712837      7.591982
  H      -1.304516      2.208013      8.527229
  H       0.069693      1.080846      8.636338
  C      -3.528449      3.742947      7.224825
  C      -4.121142      5.133351      6.947255
  O      -4.850552      5.156145      5.689984
  C      -4.223212      5.659482      4.585717
  O      -3.037730      5.967738      4.516133
  C      -5.207516      5.861621      3.450488
  N      -6.416611      6.295648      3.822926
  C      -7.296918      6.592076      2.819920
  N      -7.075352      6.483570      1.498568
  C      -5.848499      6.006351      1.102321
  C      -5.588198      5.841316     -0.292769
  C      -4.391453      5.343317     -0.706377
  C      -3.396761      4.986724      0.244130
  C      -3.609850      5.147817      1.607946
  C      -4.838945      5.667985      2.070780
  C      -1.459961     -0.601213      3.952924
  C      -1.970384     -0.556941      2.515627
  O      -3.133212      0.261740      2.143109
  C      -3.828819      1.082771      2.912360
  O      -3.616152      1.241709      4.145082
  C      -4.964189      1.775560      2.262647
  N      -5.792096      2.365823      3.154827
  C      -6.901302      2.967235      2.667828
  N      -7.300028      2.996121      1.391944
  C      -6.450883      2.446873      0.456944
  C      -6.815828      2.524676     -0.927401
  C      -5.956279      2.057278     -1.909622
  C      -4.705186      1.499308     -1.537126
  C      -4.333223      1.384828     -0.198441
  C      -5.198688      1.833084      0.836717
  C      -3.892544     -0.393309      6.838870
  C      -4.943805     -0.063012      7.900337
  O      -5.680933      1.141655      7.568946
  C      -6.809300      0.955578      6.841867
  O      -7.184802     -0.124380      6.460879
  C      -7.536808      2.261868      6.600228
  N      -7.162587      3.272130      7.357465
  C      -7.824012      4.442099      7.197295
  N      -8.798397      4.707581      6.354262
  C      -9.181612      3.691659      5.544612
  C     -10.196321      3.947681      4.589091
  C     -10.602474      2.942580      3.735868
  C     -10.016530      1.649359      3.810270
  C      -9.026937      1.365685      4.730862
  C      -8.579095      2.383882      5.625872
  H      -3.376492      3.663583      8.326459
  H      -4.286582      2.982056      6.961017
  H      -3.341528      5.934823      6.942312
  H      -4.887694      5.353821      7.729049
  H      -8.286250      6.965519      3.155740
  H      -6.375832      6.109769     -0.997727
  H      -4.205961      5.208540     -1.771191
  H      -2.456823      4.583969     -0.102414
  H      -2.843727      4.875785      2.334729
  H      -2.238942     -1.004120      4.620973
  H      -0.650187     -1.356123      3.929906
  H      -2.268678     -1.563091      2.211373
  H      -1.182415     -0.205756      1.842384
  H      -7.539326      3.464844      3.401753
  H      -7.771543      2.989526     -1.173849
  H      -6.228565      2.130163     -2.967542
  H      -4.024683      1.153918     -2.313432
  H      -3.368524      0.953598      0.055358
  H      -4.386166     -0.394409      5.856491
  H      -3.545201     -1.427093      7.036349
  H      -5.647710     -0.902113      7.998678
  H      -4.482245      0.151165      8.872481
  H      -7.510707      5.255217      7.853434
  H     -10.626411      4.953719      4.555330
  H     -11.376415      3.142782      2.995727
  H     -10.345428      0.864290      3.121977
  H      -8.579714      0.372476      4.779365
  N      -1.548520      3.214043      4.015313
  H      -1.693437      4.236035      4.110728
  H      -1.159341      2.988101      3.072779
98
Coordinates from ORCA-job orca E -6652.231629863268
  N      -2.296920      3.489352      6.506353
  Mo     -2.196661      1.854863      5.416371
  N      -2.768685      0.520110      6.805003
  C      -1.786160      0.227717      7.846561
  C      -0.819679      1.392575      8.020408
  N      -0.354010      1.883307      6.687177
  C       0.093094      3.303844      6.730599
  C      -1.122821      4.185678      6.988973
  C       0.709039      0.997816      6.126787
  C       0.466377      0.873372      4.623136
  N      -0.952122      0.661912      4.457401
  H      -0.988309      5.157169      6.495385
  H      -1.238353      4.394830      8.064075
  H       0.516476      3.523683      5.752819
  H       0.870710      3.439226      7.491204
  H       1.057230      0.045110      4.201795
  H       0.775990      1.804178      4.115205
  H       0.606040      0.010126      6.593861
  H       1.703096      1.399993      6.376365
  H      -2.265793      0.035614      8.821796
  H      -1.239838     -0.702385      7.589711
  H      -1.331121      2.222447      8.519405
  H       0.049489      1.107568      8.633420
  C      -3.533706      3.763940      7.199387
  C      -4.115711      5.136006      6.898118
  O      -4.851366      5.172049      5.668479
  C      -4.228818      5.653679      4.589289
  O      -3.035823      5.930586      4.519509
  C      -5.204348      5.869064      3.471045
  N      -6.366974      6.295392      3.841052
  C      -7.237945      6.598468      2.862194
  N      -7.048247      6.510142      1.569680
  C      -5.856043      6.038057      1.174753
  C      -5.613019      5.878772     -0.199229
  C      -4.415272      5.349007     -0.630415
  C      -3.420932      4.972688      0.287733
  C      -3.622070      5.136544      1.635785
  C      -4.848505      5.679079      2.110273
  C      -1.476919     -0.599205      3.963575
  C      -1.985833     -0.565996      2.527607
  O      -3.142932      0.246575      2.150528
  C      -3.841836      1.071543      2.910184
  O      -3.628040      1.238344      4.138022
  C      -4.970204      1.765284      2.257990
  N      -5.790090      2.355207      3.132836
  C      -6.894401      2.961113      2.646283
  N      -7.298488      3.001968      1.377790
  C      -6.452609      2.448686      0.454267
  C      -6.823139      2.529956     -0.927459
  C      -5.970602      2.054692     -1.901158
  C      -4.721391      1.487240     -1.532735
  C      -4.341868      1.367897     -0.190423
  C      -5.204058      1.824531      0.838863
  C      -3.902538     -0.392649      6.830968
  C      -4.945611     -0.059260      7.894571
  O      -5.668884      1.147971      7.556770
  C      -6.797501      0.955249      6.833496
  O      -7.179221     -0.146500      6.449430
  C      -7.514597      2.257404      6.581669
  N      -7.136509      3.274362      7.337696
  C      -7.791687      4.438483      7.177495
  N      -8.763606      4.690592      6.337035
  C      -9.149002      3.669266      5.526466
  C     -10.155716      3.913748      4.566869
  C     -10.555970      2.913992      3.711918
  C      -9.971614      1.640126      3.792378
  C      -8.994702      1.364449      4.715534
  C      -8.550703      2.373170      5.607903
  H      -3.369445      3.700326      8.288786
  H      -4.295061      3.018241      6.950613
  H      -3.353126      5.888320      6.875484
  H      -4.848964      5.378799      7.645566
  H      -8.215680      6.973317      3.199871
  H      -6.401448      6.161359     -0.887218
  H      -4.231181      5.206357     -1.693581
  H      -2.478885      4.542946     -0.076629
  H      -2.850288      4.846299      2.340188
  H      -2.256420     -0.993060      4.632455
  H      -0.671507     -1.358536      3.944816
  H      -2.286319     -1.569849      2.230077
  H      -1.202024     -0.224258      1.856125
  H      -7.524825      3.465423      3.374685
  H      -7.778465      3.001107     -1.171405
  H      -6.248455      2.127471     -2.958549
  H      -4.044382      1.132585     -2.310503
  H      -3.375709      0.926400      0.058744
  H      -4.398613     -0.392456      5.851321
  H      -3.555505     -1.425879      7.025643
  H      -5.655793     -0.889972      7.998486
  H      -4.481680      0.155125      8.865478
  H      -7.470048      5.257038      7.825874
  H     -10.583489      4.908922      4.527585
  H     -11.324428      3.105552      2.961262
  H     -10.296816      0.863943      3.101625
  H      -8.549096      0.382101      4.766300
  N      -1.545786      3.213727      4.011619
  H      -1.676862      4.199675      4.097870
  H      -1.157059      2.987163      3.082984
98
Coordinates from ORCA-job orca E -6652.232509828260
  N      -2.289034      3.473797      6.506928
  Mo     -2.196575      1.842291      5.412793
  N      -2.769843      0.514124      6.809382
  C      -1.783038      0.215701      7.848113
  C      -0.806221      1.375340      8.011854
  N      -0.343666      1.863096      6.671092
  C       0.113200      3.285428      6.715374
  C      -1.110701      4.172521      6.988244
  C       0.711942      0.975185      6.101877
  C       0.460473      0.853977      4.601744
  N      -0.958353      0.644545      4.446530
  H      -0.980866      5.153634      6.494081
  H      -1.228381      4.370652      8.071241
  H       0.544235      3.509874      5.720035
  H       0.903299      3.414810      7.490181
  H       1.047098      0.025698      4.172458
  H       0.766371      1.786115      4.091243
  H       0.608304     -0.014800      6.568353
  H       1.709189      1.373835      6.345192
  H      -2.258460      0.025997      8.829490
  H      -1.246484     -0.720892      7.586615
  H      -1.310068      2.209668      8.515708
  H       0.065399      1.084302      8.620782
  C      -3.530428      3.740321      7.210826
  C      -4.114384      5.124917      6.935472
  O      -4.848127      5.168300      5.686868
  C      -4.242265      5.666942      4.605884
  O      -3.063564      5.960799      4.537566
  C      -5.234303      5.888537      3.485392
  N      -6.434719      6.328407      3.849302
  C      -7.309492      6.639566      2.855013
  N      -7.119848      6.549890      1.566960
  C      -5.903171      6.065519      1.174441
  C      -5.645670      5.890957     -0.212903
  C      -4.433067      5.366587     -0.633316
  C      -3.446517      5.007076      0.316479
  C      -3.659192      5.176305      1.666997
  C      -4.882899      5.707376      2.127709
  C      -1.476834     -0.616548      3.951113
  C      -1.982763     -0.578584      2.512502
  O      -3.160677      0.240435      2.143351
  C      -3.859305      1.064622      2.904659
  O      -3.640507      1.232700      4.141970
  C      -4.977121      1.762693      2.248965
  N      -5.790271      2.366013      3.103111
  C      -6.869555      2.969730      2.601233
  N      -7.257910      3.000127      1.352775
  C      -6.424444      2.439525      0.460522
  C      -6.772949      2.515643     -0.886753
  C      -5.928669      2.033934     -1.842300
  C      -4.703872      1.462739     -1.485430
  C      -4.344772      1.347048     -0.178778
  C      -5.199140      1.812790      0.841318
  C      -3.908207     -0.393208      6.840488
  C      -4.947856     -0.048410      7.906305
  O      -5.659748      1.165240      7.562037
  C      -6.786105      0.989854      6.824556
  O      -7.183472     -0.113885      6.433688
  C      -7.500900      2.297934      6.578849
  N      -7.130188      3.343290      7.331664
  C      -7.795357      4.517552      7.142951
  N      -8.764797      4.749419      6.276355
  C      -9.137738      3.696783      5.480755
  C     -10.143011      3.912520      4.508951
  C     -10.535559      2.881317      3.686513
  C      -9.941709      1.599500      3.806392
  C      -8.961355      1.355398      4.738461
  C      -8.529830      2.394058      5.600508
  H      -3.370319      3.658211      8.307956
  H      -4.292940      2.989154      6.948841
  H      -3.340791      5.913872      6.935471
  H      -4.866547      5.341383      7.709900
  H      -8.276861      7.006457      3.181129
  H      -6.434883      6.163903     -0.921816
  H      -4.239254      5.218866     -1.703676
  H      -2.504547      4.589286     -0.033334
  H      -2.896181      4.897844      2.389674
  H      -2.251260     -1.020747      4.620657
  H      -0.667037     -1.368603      3.930870
  H      -2.268468     -1.613971      2.206750
  H      -1.180716     -0.209464      1.830688
  H      -7.501641      3.489745      3.329371
  H      -7.715344      2.993406     -1.130178
  H      -6.196435      2.106009     -2.888459
  H      -4.028293      1.102235     -2.262088
  H      -3.393619      0.901780      0.067058
  H      -4.402605     -0.389780      5.856466
  H      -3.568740     -1.431193      7.036677
  H      -5.661384     -0.875494      8.013566
  H      -4.482365      0.167218      8.879925
  H      -7.487814      5.354940      7.781710
  H     -10.578589      4.910782      4.442238
  H     -11.305162      3.047643      2.936445
  H     -10.261477      0.795506      3.143465
  H      -8.510131      0.368813      4.820401
  N      -1.559390      3.203348      4.012583
  H      -1.697614      4.209608      4.113011
  H      -1.184488      2.990624      3.109371
98
Coordinates from ORCA-job orca E -6652.230854851629
  N      -2.274454      3.482203      6.533967
  Mo     -2.175073      1.861867      5.423824
  N      -2.751853      0.518449      6.801003
  C      -1.772476      0.213643      7.841316
  C      -0.805796      1.370685      8.024810
  N      -0.337008      1.870979      6.697791
  C       0.107569      3.289025      6.757422
  C      -1.098428      4.168738      7.023381
  C       0.728438      0.988339      6.132192
  C       0.485579      0.876896      4.625289
  N      -0.932908      0.669218      4.454619
  H      -0.965312      5.135957      6.549588
  H      -1.206894      4.360269      8.090679
  H       0.521962      3.514754      5.798932
  H       0.866560      3.412750      7.503996
  H       1.076321      0.052552      4.196603
  H       0.795024      1.808561      4.123915
  H       0.623609     -0.003084      6.590733
  H       1.723856      1.384779      6.387068
  H      -2.255221      0.015021      8.812656
  H      -1.226139     -0.714738      7.579638
  H      -1.317771      2.197650      8.529353
  H       0.060483      1.075881      8.639051
  C      -3.522402      3.743731      7.227662
  C      -4.112197      5.129974      6.948233
  O      -4.839772      5.155545      5.690317
  C      -4.222422      5.646656      4.596300
  O      -3.045185      5.942425      4.529748
  C      -5.212431      5.849140      3.461226
  N      -6.442908      6.306184      3.829024
  C      -7.321210      6.605979      2.823611
  N      -7.096867      6.491326      1.514143
  C      -5.860761      5.998793      1.126892
  C      -5.603164      5.833166     -0.250875
  C      -4.395739      5.312026     -0.660233
  C      -3.395595      4.935614      0.284614
  C      -3.607600      5.100654      1.631367
  C      -4.842017      5.644177      2.089434
  C      -1.452158     -0.583537      3.943726
  C      -1.963440     -0.529357      2.507038
  O      -3.125294      0.277520      2.139615
  C      -3.822669      1.096170      2.906126
  O      -3.599564      1.262767      4.141361
  C      -4.965094      1.780903      2.258852
  N      -5.783767      2.369751      3.141966
  C      -6.892443      2.967624      2.653321
  N      -7.302360      2.995458      1.391733
  C      -6.465059      2.445755      0.469451
  C      -6.844776      2.517386     -0.902998
  C      -6.001285      2.043826     -1.889495
  C      -4.747660      1.485555     -1.531298
  C      -4.359968      1.378087     -0.203054
  C      -5.211549      1.832489      0.839066
  C      -3.887217     -0.392237      6.815856
  C      -4.937163     -0.070324      7.876065
  O      -5.662744      1.138085      7.551542
  C      -6.790487      0.972791      6.819697
  O      -7.173285     -0.096348      6.422132
  C      -7.510680      2.284680      6.588541
  N      -7.137847      3.310561      7.347027
  C      -7.812208      4.487828      7.175476
  N      -8.798793      4.740674      6.316854
  C      -9.177041      3.709080      5.511871
  C     -10.205209      3.950180      4.541252
  C     -10.605423      2.937725      3.699932
  C      -9.999249      1.649665      3.798688
  C      -8.997333      1.379359      4.733746
  C      -8.557198      2.401691      5.613057
  H      -3.370880      3.659668      8.328531
  H      -4.280473      2.988256      6.959965
  H      -3.334184      5.927567      6.949501
  H      -4.877680      5.346846      7.723433
  H      -8.294186      6.966850      3.140249
  H      -6.394769      6.113459     -0.954384
  H      -4.209614      5.173486     -1.715579
  H      -2.449985      4.511003     -0.061488
  H      -2.840903      4.813950      2.353948
  H      -2.232501     -0.990921      4.608461
  H      -0.643622     -1.338061      3.915237
  H      -2.257087     -1.524191      2.188965
  H      -1.181946     -0.171383      1.845226
  H      -7.523572      3.471465      3.385778
  H      -7.805128      2.983055     -1.142531
  H      -6.290138      2.111574     -2.948512
  H      -4.076444      1.133124     -2.318839
  H      -3.392022      0.943615      0.039552
  H      -4.376988     -0.381824      5.835407
  H      -3.543597     -1.425141      7.002488
  H      -5.645825     -0.903993      7.966903
  H      -4.474849      0.132465      8.847100
  H      -7.500359      5.312607      7.824024
  H     -10.650926      4.953134      4.489259
  H     -11.388962      3.126339      2.949917
  H     -10.324290      0.860453      3.122477
  H      -8.537621      0.388688      4.801149
  N      -1.524755      3.225424      4.032330
  H      -1.663591      4.232536      4.128260
  H      -1.133275      2.998363      3.110141
98
Coordinates from ORCA-job orca E -6652.232611137562
  N      -2.290792      3.489478      6.511912
  Mo     -2.187569      1.858851      5.415858
  N      -2.764901      0.523488      6.802724
  C      -1.784842      0.226895      7.845757
  C      -0.814734      1.386981      8.024427
  N      -0.343580      1.880871      6.692402
  C       0.110320      3.302400      6.743035
  C      -1.119382      4.192474      7.006762
  C       0.718309      0.995841      6.130759
  C       0.474905      0.876335      4.627415
  N      -0.943061      0.667068      4.459037
  H      -0.980441      5.188650      6.505838
  H      -1.250812      4.398551      8.102340
  H       0.546414      3.530520      5.744289
  H       0.902835      3.428772      7.524350
  H       1.063498      0.047893      4.204195
  H       0.786225      1.807109      4.121524
  H       0.614176      0.006104      6.593282
  H       1.712010      1.395861      6.382904
  H      -2.266386      0.031924      8.819706
  H      -1.240246     -0.704547      7.586542
  H      -1.323373      2.217402      8.524668
  H       0.050780      1.095225      8.639674
  C      -3.537634      3.754750      7.202838
  C      -4.131031      5.132267      6.910378
  O      -4.857907      5.163575      5.665420
  C      -4.224886      5.667635      4.579492
  O      -3.037056      5.974100      4.521233
  C      -5.193158      5.866505      3.443066
  N      -6.384283      6.289608      3.803235
  C      -7.251842      6.577030      2.800994
  N      -7.029173      6.470929      1.491670
  C      -5.816212      6.005094      1.109925
  C      -5.551238      5.835207     -0.273760
  C      -4.348973      5.324431     -0.688941
  C      -3.358868      4.967738      0.252193
  C      -3.581035      5.140317      1.611524
  C      -4.816070      5.669253      2.072677
  C      -1.459966     -0.595521      3.955650
  C      -1.961356     -0.554902      2.515462
  O      -3.134830      0.255096      2.142754
  C      -3.833594      1.078165      2.906149
  O      -3.617062      1.250363      4.132611
  C      -4.973579      1.767027      2.257774
  N      -5.798660      2.355397      3.152033
  C      -6.915909      2.964407      2.678711
  N      -7.323539      3.008302      1.414126
  C      -6.476830      2.458870      0.473036
  C      -6.853937      2.548827     -0.903889
  C      -5.999102      2.078694     -1.894835
  C      -4.740320      1.507991     -1.539329
  C      -4.356681      1.381823     -0.206659
  C      -5.217569      1.831688      0.837217
  C      -3.900161     -0.391661      6.823736
  C      -4.952851     -0.068608      7.885987
  O      -5.690198      1.134141      7.560251
  C      -6.811758      0.948414      6.837057
  O      -7.177161     -0.125380      6.447070
  C      -7.539742      2.245646      6.604227
  N      -7.159002      3.246543      7.369185
  C      -7.812542      4.409021      7.223384
  N      -8.784992      4.674793      6.386900
  C      -9.176021      3.667214      5.566956
  C     -10.185361      3.924633      4.615428
  C     -10.596184      2.930424      3.751409
  C     -10.020441      1.648485      3.812192
  C      -9.037018      1.362846      4.728509
  C      -8.582956      2.369124      5.632609
  H      -3.383496      3.686522      8.296039
  H      -4.293263      2.998794      6.944127
  H      -3.365525      5.906405      6.899245
  H      -4.882978      5.362044      7.667715
  H      -8.237067      6.940876      3.123592
  H      -6.332271      6.099376     -0.976001
  H      -4.152668      5.176233     -1.754632
  H      -2.409307      4.548818     -0.100697
  H      -2.815697      4.864716      2.331720
  H      -2.240392     -0.997292      4.619602
  H      -0.652465     -1.351986      3.937769
  H      -2.248615     -1.573286      2.209921
  H      -1.169118     -0.193047      1.840811
  H      -7.550752      3.459515      3.413881
  H      -7.815020      3.022389     -1.136539
  H      -6.280559      2.158749     -2.946912
  H      -4.063775      1.159766     -2.323154
  H      -3.386685      0.940049      0.032093
  H      -4.392839     -0.388766      5.840160
  H      -3.550606     -1.426670      7.016165
  H      -5.654921     -0.907079      7.980905
  H      -4.494047      0.143125      8.859044
  H      -7.490312      5.216708      7.884255
  H     -10.607207      4.922875      4.591515
  H     -11.366253      3.132246      3.011721
  H     -10.353513      0.873571      3.114933
  H      -8.595978      0.377405      4.766897
  N      -1.531690      3.224250      4.017887
  H      -1.666830      4.251518      4.113056
  H      -1.136156      3.005733      3.091231
98
Coordinates from ORCA-job orca E -6652.231159355013
  N      -2.295928      3.483419      6.516086
  Mo     -2.191995      1.859992      5.410358
  N      -2.771380      0.517689      6.793264
  C      -1.789951      0.211282      7.833968
  C      -0.818937      1.372804      8.014847
  N      -0.352087      1.871976      6.680365
  C       0.098693      3.294437      6.737664
  C      -1.120074      4.173914      7.005259
  C       0.711040      0.990902      6.112200
  C       0.471057      0.874971      4.609758
  N      -0.947435      0.666520      4.443548
  H      -0.993159      5.146184      6.526397
  H      -1.229928      4.364898      8.078944
  H       0.530702      3.520897      5.751887
  H       0.882839      3.430050      7.509210
  H       1.062804      0.048816      4.182177
  H       0.781184      1.808791      4.104811
  H       0.606629     -0.000108      6.574647
  H       1.705664      1.390501      6.363490
  H      -2.271872      0.013396      8.811277
  H      -1.248465     -0.721581      7.567338
  H      -1.329645      2.200865      8.523469
  H       0.051904      1.081061      8.623914
  C      -3.536766      3.752912      7.208968
  C      -4.112044      5.136601      6.922991
  O      -4.838467      5.182813      5.677605
  C      -4.224362      5.663806      4.601657
  O      -3.039178      5.939884      4.540312
  C      -5.203534      5.884656      3.479908
  N      -6.373226      6.332789      3.836533
  C      -7.239881      6.650717      2.848484
  N      -7.056789      6.559643      1.568208
  C      -5.857513      6.053847      1.176995
  C      -5.597205      5.862627     -0.210309
  C      -4.400339      5.319403     -0.622935
  C      -3.430214      4.954454      0.326940
  C      -3.642774      5.136844      1.676919
  C      -4.854097      5.688693      2.129859
  C      -1.467312     -0.588110      3.936065
  C      -1.978893     -0.536742      2.499975
  O      -3.156102      0.266985      2.139587
  C      -3.854683      1.090225      2.901979
  O      -3.630642      1.261879      4.129497
  C      -4.983367      1.778315      2.259343
  N      -5.793725      2.384807      3.125969
  C      -6.881695      2.981424      2.631764
  N      -7.284296      2.992851      1.368095
  C      -6.452839      2.428720      0.458476
  C      -6.813138      2.491036     -0.904458
  C      -5.969045      2.012941     -1.861667
  C      -4.737808      1.456554     -1.498205
  C      -4.367910      1.351807     -0.177670
  C      -5.218914      1.817215      0.845023
  C      -3.906500     -0.392196      6.818154
  C      -4.939285     -0.055155      7.890858
  O      -5.649837      1.163152      7.549127
  C      -6.785557      0.968748      6.814536
  O      -7.181401     -0.162059      6.431225
  C      -7.507352      2.278596      6.560432
  N      -7.131836      3.318585      7.298628
  C      -7.798923      4.490936      7.120912
  N      -8.773569      4.731230      6.282327
  C      -9.154534      3.685983      5.496752
  C     -10.167521      3.912290      4.543946
  C     -10.567212      2.885759      3.716467
  C      -9.974651      1.601177      3.820654
  C      -8.990375      1.344575      4.737210
  C      -8.546734      2.379625      5.600015
  H      -3.381293      3.669281      8.306501
  H      -4.300132      3.008212      6.943606
  H      -3.345062      5.913004      6.922686
  H      -4.858977      5.358905      7.683254
  H      -8.224252      7.059767      3.186665
  H      -6.377911      6.145012     -0.918774
  H      -4.206143      5.162631     -1.691062
  H      -2.503190      4.526493     -0.012908
  H      -2.891000      4.851197      2.401281
  H      -2.239683     -0.999691      4.602996
  H      -0.653362     -1.338368      3.902854
  H      -2.258936     -1.555482      2.181666
  H      -1.189681     -0.161976      1.828392
  H      -7.503373      3.511331      3.366490
  H      -7.757511      2.956069     -1.150886
  H      -6.241210      2.076209     -2.910210
  H      -4.065119      1.100660     -2.271915
  H      -3.413401      0.918121      0.072257
  H      -4.406540     -0.382893      5.836934
  H      -3.562864     -1.430711      7.006035
  H      -5.656073     -0.882846      7.996838
  H      -4.467662      0.154710      8.866467
  H      -7.485157      5.324548      7.749381
  H     -10.603381      4.914190      4.486502
  H     -11.342652      3.061361      2.972602
  H     -10.302250      0.801695      3.154026
  H      -8.541210      0.353850      4.806520
  N      -1.534702      3.226052      4.023212
  H      -1.675445      4.220927      4.122589
  H      -1.140786      3.003230      3.107374
98
Coordinates from ORCA-job orca E -6652.233165918979
  N      -2.277609      3.487148      6.524285
  Mo     -2.184219      1.862889      5.417557
  N      -2.761388      0.525643      6.799029
  C      -1.778883      0.218946      7.836624
  C      -0.805282      1.373892      8.015550
  N      -0.337080      1.871543      6.686118
  C       0.114203      3.288632      6.743870
  C      -1.100838      4.181275      7.018793
  C       0.721702      0.986281      6.118272
  C       0.473136      0.871293      4.616649
  N      -0.944458      0.667897      4.452344
  H      -0.958014      5.177181      6.534551
  H      -1.226090      4.374149      8.110698
  H       0.536191      3.522059      5.768173
  H       0.888500      3.402016      7.505084
  H       1.058401      0.044441      4.188712
  H       0.783082      1.800510      4.112129
  H       0.617469     -0.004391      6.579019
  H       1.718166      1.381373      6.366966
  H      -2.257432      0.021996      8.809940
  H      -1.238215     -0.711742      7.573408
  H      -1.312716      2.202772      8.520053
  H       0.061201      1.075914      8.628590
  C      -3.524018      3.750276      7.226148
  C      -4.115709      5.135061      6.948078
  O      -4.848983      5.162207      5.695608
  C      -4.229147      5.654329      4.604688
  O      -3.046224      5.958917      4.533524
  C      -5.217778      5.863464      3.477103
  N      -6.416713      6.319321      3.841145
  C      -7.285070      6.621348      2.840058
  N      -7.086978      6.515941      1.543457
  C      -5.876656      6.028045      1.161174
  C      -5.627188      5.864215     -0.211918
  C      -4.417534      5.324880     -0.626757
  C      -3.421634      4.937803      0.313409
  C      -3.630942      5.104480      1.655926
  C      -4.860288      5.661231      2.114779
  C      -1.464526     -0.585302      3.944852
  C      -1.972426     -0.533903      2.507990
  O      -3.154530      0.271135      2.144774
  C      -3.850479      1.092862      2.907637
  O      -3.618201      1.269618      4.142652
  C      -4.984479      1.774293      2.253088
  N      -5.794399      2.365936      3.109553
  C      -6.887275      2.965876      2.614140
  N      -7.291485      3.001259      1.370024
  C      -6.460233      2.444482      0.472614
  C      -6.830637      2.516418     -0.882146
  C      -5.995739      2.028118     -1.854708
  C      -4.757130      1.456680     -1.501875
  C      -4.375446      1.351043     -0.183969
  C      -5.222543      1.819899      0.845670
  C      -3.898882     -0.381835      6.813518
  C      -4.952372     -0.058219      7.871194
  O      -5.671563      1.148919      7.546066
  C      -6.786577      0.986128      6.806446
  O      -7.167924     -0.094814      6.391909
  C      -7.503456      2.287998      6.581467
  N      -7.131294      3.318500      7.351359
  C      -7.796623      4.487871      7.174813
  N      -8.767591      4.728279      6.297110
  C      -9.143344      3.691353      5.484047
  C     -10.153654      3.918681      4.502224
  C     -10.555412      2.905156      3.670143
  C      -9.965836      1.630696      3.784901
  C      -8.980418      1.374743      4.723601
  C      -8.539110      2.394841      5.597785
  H      -3.367621      3.672270      8.324557
  H      -4.282941      2.991764      6.965377
  H      -3.336283      5.932843      6.945861
  H      -4.878534      5.353238      7.727700
  H      -8.239676      6.972513      3.152450
  H      -6.417992      6.152498     -0.916339
  H      -4.229811      5.181463     -1.687178
  H      -2.473575      4.494936     -0.038930
  H      -2.865363      4.804552      2.376977
  H      -2.242058     -0.994075      4.612087
  H      -0.656836     -1.337865      3.918066
  H      -2.252437     -1.553930      2.189896
  H      -1.180279     -0.156418      1.838837
  H      -7.515030      3.472998      3.336276
  H      -7.783026      2.991517     -1.121151
  H      -6.281952      2.092918     -2.907846
  H      -4.089885      1.089068     -2.288047
  H      -3.415547      0.905049      0.056528
  H      -4.385231     -0.368403      5.831422
  H      -3.559153     -1.416601      6.999019
  H      -5.661260     -0.887124      7.959726
  H      -4.497673      0.143554      8.843308
  H      -7.489166      5.314204      7.832359
  H     -10.587446      4.911937      4.440695
  H     -11.328377      3.081914      2.915760
  H     -10.293133      0.840879      3.116599
  H      -8.533091      0.392762      4.802766
  N      -1.528335      3.225970      4.031992
  H      -1.659529      4.216242      4.129000
  H      -1.139484      3.007389      3.125922
98
Coordinates from ORCA-job orca E -6652.231512256588
  N      -2.288055      3.483626      6.524886
  Mo     -2.172926      1.862842      5.418348
  N      -2.755267      0.516634      6.795038
  C      -1.778825      0.215211      7.841196
  C      -0.813468      1.378317      8.031657
  N      -0.337697      1.882058      6.703412
  C       0.109350      3.306446      6.763380
  C      -1.120603      4.179594      7.023375
  C       0.732030      1.003393      6.140371
  C       0.495886      0.890140      4.631077
  N      -0.923365      0.676929      4.455336
  H      -0.990922      5.156136      6.539587
  H      -1.246529      4.374486      8.098401
  H       0.542139      3.536205      5.780858
  H       0.887086      3.439110      7.537163
  H       1.090123      0.064372      4.204556
  H       0.808306      1.826112      4.129913
  H       0.630007      0.010144      6.598986
  H       1.724538      1.406930      6.399011
  H      -2.265436      0.011691      8.813183
  H      -1.229476     -0.713122      7.577649
  H      -1.327421      2.204585      8.536292
  H       0.050444      1.086045      8.649227
  C      -3.538097      3.741529      7.208214
  C      -4.132315      5.116807      6.919980
  O      -4.852254      5.155580      5.669359
  C      -4.227568      5.665701      4.588880
  O      -3.053525      5.974444      4.537691
  C      -5.198360      5.857697      3.442107
  N      -6.432325      6.290920      3.793367
  C      -7.301945      6.569822      2.776633
  N      -7.048158      6.442622      1.461247
  C      -5.805778      5.969451      1.090655
  C      -5.526593      5.784739     -0.289674
  C      -4.315806      5.282262     -0.687492
  C      -3.329004      4.945676      0.273128
  C      -3.561155      5.127677      1.625829
  C      -4.803147      5.649076      2.070030
  C      -1.437861     -0.582378      3.937857
  C      -1.939670     -0.531522      2.497038
  O      -3.119607      0.261625      2.126712
  C      -3.820514      1.082611      2.894891
  O      -3.597622      1.262554      4.127946
  C      -4.973032      1.763246      2.253824
  N      -5.796120      2.353254      3.160728
  C      -6.920109      2.957108      2.692510
  N      -7.334614      2.994289      1.430806
  C      -6.493890      2.445914      0.482641
  C      -6.880086      2.535588     -0.887423
  C      -6.031333      2.070005     -1.889512
  C      -4.767521      1.503763     -1.546967
  C      -4.375140      1.378578     -0.223122
  C      -5.228982      1.824345      0.832629
  C      -3.889750     -0.400970      6.802845
  C      -4.944140     -0.087198      7.865631
  O      -5.682056      1.124286      7.546612
  C      -6.808819      0.955725      6.816102
  O      -7.180294     -0.105030      6.415239
  C      -7.537161      2.266948      6.595688
  N      -7.154556      3.276274      7.363283
  C      -7.818678      4.453592      7.221329
  N      -8.805580      4.723502      6.383259
  C      -9.197087      3.707425      5.565300
  C     -10.221065      3.967942      4.619822
  C     -10.630737      2.966870      3.764276
  C     -10.040119      1.670678      3.824509
  C      -9.042122      1.382095      4.736339
  C      -8.590254      2.396129      5.630566
  H      -3.387886      3.664524      8.301501
  H      -4.289997      2.988697      6.940376
  H      -3.372672      5.890257      6.919177
  H      -4.885352      5.336729      7.671284
  H      -8.291695      6.930109      3.083605
  H      -6.304412      6.032880     -1.003350
  H      -4.111729      5.126568     -1.747516
  H      -2.375408      4.535436     -0.064933
  H      -2.800472      4.867957      2.356464
  H      -2.217825     -0.993076      4.597018
  H      -0.626922     -1.336052      3.912556
  H      -2.214832     -1.540487      2.179072
  H      -1.155327     -0.157243      1.833089
  H      -7.553562      3.455708      3.434960
  H      -7.845649      3.007723     -1.110276
  H      -6.321184      2.152161     -2.940499
  H      -4.094522      1.160502     -2.339872
  H      -3.400594      0.940952      0.006357
  H      -4.379815     -0.388842      5.816513
  H      -3.540335     -1.438141      6.986552
  H      -5.646885     -0.930481      7.950524
  H      -4.483989      0.116332      8.844505
  H      -7.495171      5.266505      7.881864
  H     -10.653502      4.975110      4.597882
  H     -11.410088      3.170570      3.034246
  H     -10.372391      0.889567      3.135536
  H      -8.591022      0.387385      4.776093
  N      -1.511170      3.235715      4.030744
  H      -1.651930      4.265732      4.130632
  H      -1.108371      3.026077      3.115085
98
Coordinates from ORCA-job orca E -6652.233938964612
  N      -2.286846      3.492338      6.518541
  Mo     -2.186608      1.867753      5.412585
  N      -2.764250      0.526003      6.791974
  C      -1.781570      0.216928      7.827975
  C      -0.813660      1.374172      8.013303
  N      -0.345010      1.876488      6.685954
  C       0.104595      3.294257      6.748260
  C      -1.111683      4.184848      7.017783
  C       0.717119      0.993709      6.121420
  C       0.473447      0.876884      4.620902
  N      -0.944126      0.675784      4.454925
  H      -0.970287      5.173797      6.537330
  H      -1.234991      4.375118      8.104860
  H       0.535235      3.526098      5.770233
  H       0.882150      3.411733      7.516956
  H       1.058990      0.048451      4.197394
  H       0.785347      1.803937      4.115778
  H       0.613644      0.004890      6.582301
  H       1.710886      1.391833      6.371822
  H      -2.260116      0.013416      8.800833
  H      -1.238494     -0.711898      7.556874
  H      -1.325570      2.199695      8.519492
  H       0.054928      1.078547      8.623273
  C      -3.535449      3.752926      7.214898
  C      -4.131906      5.135299      6.927291
  O      -4.851570      5.153141      5.673088
  C      -4.217832      5.642186      4.586280
  O      -3.029994      5.946508      4.535057
  C      -5.189718      5.849483      3.451626
  N      -6.367433      6.292780      3.804842
  C      -7.236186      6.617678      2.809004
  N      -7.037196      6.539885      1.520092
  C      -5.831601      6.038669      1.133997
  C      -5.565687      5.860940     -0.255623
  C      -4.367980      5.309541     -0.671977
  C      -3.392443      4.921511      0.276200
  C      -3.613445      5.097919      1.636437
  C      -4.831713      5.659262      2.092756
  C      -1.472816     -0.573093      3.944352
  C      -1.969229     -0.510763      2.506765
  O      -3.148837      0.284470      2.149898
  C      -3.845027      1.108240      2.910017
  O      -3.622469      1.281860      4.127241
  C      -4.983724      1.788553      2.268304
  N      -5.801774      2.383105      3.147044
  C      -6.908572      2.972516      2.656593
  N      -7.320446      2.982602      1.385231
  C      -6.481112      2.432557      0.463252
  C      -6.853910      2.494344     -0.913334
  C      -6.000347      2.030227     -1.875542
  C      -4.750532      1.485936     -1.501608
  C      -4.372109      1.381400     -0.174588
  C      -5.228412      1.832946      0.850550
  C      -3.897977     -0.386282      6.814888
  C      -4.939623     -0.058165      7.881484
  O      -5.667399      1.144614      7.551024
  C      -6.799712      0.956312      6.832667
  O      -7.178533     -0.136874      6.450066
  C      -7.526157      2.252519      6.598260
  N      -7.147127      3.264210      7.344431
  C      -7.804898      4.428226      7.187322
  N      -8.772792      4.688458      6.352393
  C      -9.159111      3.671633      5.548109
  C     -10.164558      3.922704      4.576182
  C     -10.575157      2.919271      3.713044
  C     -10.001648      1.634241      3.803751
  C      -9.021045      1.355035      4.743948
  C      -8.565642      2.369492      5.635874
  H      -3.385107      3.677829      8.313169
  H      -4.291646      2.992992      6.950743
  H      -3.365899      5.933458      6.926916
  H      -4.900284      5.353620      7.692761
  H      -8.229578      7.029167      3.144438
  H      -6.344545      6.156039     -0.961608
  H      -4.171407      5.161370     -1.738924
  H      -2.458919      4.480012     -0.069874
  H      -2.860639      4.789587      2.360438
  H      -2.255869     -0.974438      4.604517
  H      -0.671369     -1.334695      3.917690
  H      -2.238578     -1.519679      2.176850
  H      -1.184049     -0.124708      1.850085
  H      -7.533906      3.486764      3.390397
  H      -7.809356      2.947544     -1.166684
  H      -6.278805      2.091081     -2.929308
  H      -4.074946      1.140563     -2.270837
  H      -3.408191      0.957025      0.079034
  H      -4.394454     -0.381135      5.836093
  H      -3.549729     -1.419942      7.005048
  H      -5.647572     -0.889015      7.986996
  H      -4.472443      0.154368      8.849432
  H      -7.487863      5.240727      7.829586
  H     -10.584797      4.923914      4.527427
  H     -11.342182      3.115293      2.943935
  H     -10.335712      0.852320      3.105355
  H      -8.583971      0.366937      4.799091
  N      -1.520391      3.238305      4.030247
  H      -1.649142      4.263643      4.133473
  H      -1.120278      3.006258      3.104566
98
Coordinates from ORCA-job orca E -6652.232517780074
  N      -2.296419      3.486946      6.519704
  Mo     -2.187156      1.866364      5.410899
  N      -2.768318      0.521513      6.787927
  C      -1.788031      0.213108      7.828881
  C      -0.819989      1.376304      8.018751
  N      -0.346966      1.881928      6.689059
  C       0.099195      3.304905      6.753326
  C      -1.126482      4.180258      7.021783
  C       0.719314      1.004242      6.120927
  C       0.480901      0.889191      4.617131
  N      -0.936768      0.679476      4.447086
  H      -0.993438      5.163655      6.545080
  H      -1.253131      4.367470      8.102055
  H       0.531972      3.542183      5.768868
  H       0.879051      3.432325      7.529109
  H       1.072805      0.063243      4.189917
  H       0.792290      1.823431      4.114653
  H       0.618668      0.011795      6.581317
  H       1.712288      1.406767      6.373377
  H      -2.270223      0.007467      8.803420
  H      -1.242601     -0.715851      7.559647
  H      -1.334783      2.201285      8.526256
  H       0.046197      1.083239      8.633725
  C      -3.540093      3.747154      7.213567
  C      -4.125008      5.127890      6.929525
  O      -4.848726      5.174015      5.679004
  C      -4.231351      5.660162      4.603016
  O      -3.049483      5.947357      4.535949
  C      -5.209165      5.873431      3.480585
  N      -6.388081      6.334334      3.841309
  C      -7.241540      6.630542      2.842540
  N      -7.039030      6.511386      1.545604
  C      -5.840584      6.014982      1.164665
  C      -5.581517      5.835111     -0.209660
  C      -4.386467      5.302853     -0.611983
  C      -3.409810      4.927210      0.330600
  C      -3.623452      5.100144      1.670085
  C      -4.843926      5.658843      2.121594
  C      -1.454017     -0.574869      3.928840
  C      -1.953585     -0.518018      2.487658
  O      -3.151680      0.268653      2.127580
  C      -3.853306      1.089730      2.890835
  O      -3.619859      1.275665      4.125063
  C      -4.989955      1.766298      2.242436
  N      -5.802466      2.365639      3.106075
  C      -6.896102      2.966805      2.619973
  N      -7.297858      2.999760      1.375550
  C      -6.464067      2.435940      0.467006
  C      -6.831098      2.507490     -0.887140
  C      -5.994429      2.013743     -1.867459
  C      -4.759751      1.438391     -1.525753
  C      -4.380031      1.331906     -0.205965
  C      -5.228102      1.807604      0.833040
  C      -3.903117     -0.389473      6.799600
  C      -4.945148     -0.064794      7.868317
  O      -5.659162      1.154345      7.541680
  C      -6.790493      0.972610      6.805961
  O      -7.183433     -0.145730      6.400694
  C      -7.511895      2.283684      6.572835
  N      -7.130243      3.317967      7.331962
  C      -7.792656      4.492674      7.158926
  N      -8.766485      4.737886      6.298578
  C      -9.153253      3.698959      5.498650
  C     -10.163825      3.932849      4.543595
  C     -10.576671      2.917001      3.727176
  C      -9.997586      1.634315      3.833664
  C      -9.012769      1.370724      4.742522
  C      -8.556698      2.393709      5.603800
  H      -3.385371      3.666497      8.310398
  H      -4.295751      2.994603      6.948982
  H      -3.354291      5.911415      6.934627
  H      -4.880743      5.344485      7.692815
  H      -8.199434      7.001484      3.157664
  H      -6.361746      6.118029     -0.917194
  H      -4.194482      5.156422     -1.669545
  H      -2.474661      4.492682     -0.009415
  H      -2.869973      4.808319      2.393721
  H      -2.232596     -0.989892      4.588443
  H      -0.642793     -1.325755      3.901740
  H      -2.211768     -1.547858      2.155473
  H      -1.159278     -0.115101      1.823242
  H      -7.523548      3.484017      3.350269
  H      -7.780058      2.985747     -1.117362
  H      -6.276420      2.079161     -2.915516
  H      -4.092386      1.067212     -2.318886
  H      -3.422025      0.883650      0.026928
  H      -4.395616     -0.372248      5.816059
  H      -3.561924     -1.428750      6.980598
  H      -5.658069     -0.895283      7.961840
  H      -4.480675      0.136426      8.845682
  H      -7.476752      5.321206      7.807749
  H     -10.590224      4.933285      4.487378
  H     -11.351101      3.098233      2.992536
  H     -10.336064      0.844166      3.177886
  H      -8.573485      0.380872      4.815632
  N      -1.519778      3.237754      4.035208
  H      -1.649900      4.212945      4.135885
  H      -1.118834      3.026161      3.125573
98
Coordinates from ORCA-job orca E -6652.233590251941
  N      -2.272172      3.490969      6.543464
  Mo     -2.165583      1.879439      5.419716
  N      -2.758206      0.527505      6.784931
  C      -1.784452      0.211122      7.827291
  C      -0.811596      1.364668      8.026089
  N      -0.333343      1.872457      6.701263
  C       0.123180      3.291355      6.777095
  C      -1.101070      4.179483      7.048671
  C       0.731535      0.991069      6.134766
  C       0.494369      0.883459      4.624657
  N      -0.925970      0.683844      4.449924
  H      -0.970686      5.171124      6.569701
  H      -1.223121      4.366370      8.137636
  H       0.553401      3.524440      5.801185
  H       0.897495      3.407180      7.549539
  H       1.080383      0.054087      4.194673
  H       0.814142      1.817997      4.125313
  H       0.624084     -0.003881      6.589428
  H       1.726362      1.387965      6.395506
  H      -2.272757      0.001743      8.795179
  H      -1.241181     -0.715108      7.555967
  H      -1.321019      2.190687      8.535058
  H       0.050914      1.061544      8.641783
  C      -3.523622      3.748681      7.228618
  C      -4.120444      5.121450      6.937739
  O      -4.839989      5.147325      5.685520
  C      -4.224301      5.663961      4.611819
  O      -3.054910      5.991028      4.561657
  C      -5.200269      5.845958      3.464568
  N      -6.420659      6.269671      3.801305
  C      -7.287579      6.554544      2.785743
  N      -7.060126      6.445994      1.493452
  C      -5.826663      5.972484      1.133489
  C      -5.551436      5.781643     -0.240402
  C      -4.326333      5.252935     -0.636196
  C      -3.341936      4.918330      0.333918
  C      -3.578178      5.117170      1.681748
  C      -4.818431      5.644411      2.111081
  C      -1.451155     -0.561530      3.919436
  C      -1.955089     -0.488858      2.481723
  O      -3.138297      0.292959      2.122612
  C      -3.831561      1.118322      2.893436
  O      -3.591864      1.306665      4.129107
  C      -4.987792      1.785757      2.255255
  N      -5.800103      2.364374      3.133366
  C      -6.914907      2.940814      2.646091
  N      -7.337007      2.958966      1.389298
  C      -6.505960      2.420223      0.474273
  C      -6.898496      2.485712     -0.889994
  C      -6.060206      2.029078     -1.868887
  C      -4.797778      1.494421     -1.512025
  C      -4.397037      1.391557     -0.190182
  C      -5.245346      1.830279      0.844025
  C      -3.893824     -0.387313      6.780489
  C      -4.955308     -0.075738      7.836087
  O      -5.677228      1.139658      7.516062
  C      -6.794884      0.984789      6.775439
  O      -7.175462     -0.084287      6.364459
  C      -7.515280      2.299127      6.554364
  N      -7.127677      3.335462      7.318373
  C      -7.793180      4.516271      7.159656
  N      -8.787087      4.762497      6.314212
  C      -9.181317      3.718965      5.510207
  C     -10.213662      3.951912      4.576596
  C     -10.625811      2.930169      3.753507
  C     -10.026710      1.639262      3.829136
  C      -9.022695      1.377255      4.723383
  C      -8.570768      2.408690      5.591811
  H      -3.372433      3.671896      8.323809
  H      -4.277198      2.995193      6.962132
  H      -3.359660      5.899034      6.935810
  H      -4.877640      5.342121      7.687632
  H      -8.258594      6.900880      3.080253
  H      -6.331301      6.030350     -0.964323
  H      -4.111840      5.075943     -1.705045
  H      -2.381442      4.489964     -0.001122
  H      -2.817027      4.853823      2.417874
  H      -2.236017     -0.969389      4.573737
  H      -0.646787     -1.322430      3.887468
  H      -2.220557     -1.483049      2.144399
  H      -1.179832     -0.099724      1.831227
  H      -7.542336      3.434224      3.373603
  H      -7.866451      2.935201     -1.126186
  H      -6.359715      2.094252     -2.921961
  H      -4.127857      1.157188     -2.295918
  H      -3.420174      0.974611      0.052748
  H      -4.375250     -0.365613      5.792018
  H      -3.550036     -1.424450      6.957943
  H      -5.663039     -0.911514      7.911616
  H      -4.502869      0.119464      8.817119
  H      -7.465890      5.349008      7.810175
  H     -10.652222      4.956383      4.544472
  H     -11.412936      3.110936      3.042718
  H     -10.361275      0.843210      3.167121
  H      -8.567155      0.384344      4.776150
  N      -1.491161      3.253772      4.045467
  H      -1.614181      4.285290      4.162531
  H      -1.082805      3.046528      3.145726
98
Coordinates from ORCA-job orca E -6652.232318097821
  N      -2.283585      3.494038      6.525975
  Mo     -2.175065      1.874946      5.413769
  N      -2.760587      0.527747      6.785779
  C      -1.783399      0.219169      7.829642
  C      -0.817064      1.377962      8.024173
  N      -0.339966      1.885081      6.700329
  C       0.109088      3.305436      6.767213
  C      -1.111118      4.184121      7.029245
  C       0.728034      1.006310      6.138127
  C       0.490758      0.892901      4.632145
  N      -0.927189      0.686691      4.456353
  H      -0.969011      5.164930      6.552559
  H      -1.240735      4.371542      8.105779
  H       0.543859      3.541908      5.791501
  H       0.880054      3.425021      7.539442
  H       1.080346      0.065052      4.209139
  H       0.805634      1.823677      4.129660
  H       0.625725      0.013578      6.596307
  H       1.720662      1.408465      6.396124
  H      -2.267558      0.011316      8.799131
  H      -1.235497     -0.708075      7.561000
  H      -1.331120      2.201952      8.529764
  H       0.046481      1.080681      8.641125
  C      -3.535910      3.753338      7.213401
  C      -4.135237      5.129406      6.923464
  O      -4.855127      5.147433      5.668754
  C      -4.217731      5.658760      4.579294
  O      -3.031836      5.984159      4.534391
  C      -5.181551      5.843145      3.424046
  N      -6.398682      6.282497      3.762253
  C      -7.263004      6.582458      2.745543
  N      -7.022557      6.473838      1.445924
  C      -5.787923      5.981325      1.081846
  C      -5.504939      5.793461     -0.295946
  C      -4.294433      5.267053     -0.686881
  C      -3.318768      4.915788      0.280775
  C      -3.553875      5.098414      1.630033
  C      -4.791079      5.637857      2.063081
  C      -1.443178     -0.565426      3.932920
  C      -1.935601     -0.500412      2.490113
  O      -3.135844      0.283946      2.133087
  C      -3.831587      1.106261      2.896976
  O      -3.601179      1.294204      4.120023
  C      -4.986298      1.777220      2.257599
  N      -5.803593      2.373228      3.160495
  C      -6.922360      2.974816      2.693387
  N      -7.340349      3.002328      1.432172
  C      -6.504752      2.447069      0.485101
  C      -6.886250      2.529640     -0.879011
  C      -6.038459      2.060676     -1.870366
  C      -4.783330      1.495913     -1.527952
  C      -4.395543      1.376227     -0.211924
  C      -5.245325      1.828226      0.838022
  C      -3.892976     -0.390788      6.790064
  C      -4.948167     -0.086238      7.853576
  O      -5.688655      1.114883      7.542456
  C      -6.816589      0.945142      6.822068
  O      -7.192734     -0.115098      6.424208
  C      -7.539643      2.246178      6.611002
  N      -7.147198      3.245837      7.360475
  C      -7.805902      4.414761      7.216952
  N      -8.792795      4.686396      6.392652
  C      -9.194428      3.679370      5.586266
  C     -10.225163      3.939355      4.623556
  C     -10.650350      2.945029      3.758047
  C     -10.068167      1.659800      3.831964
  C      -9.061676      1.372145      4.768127
  C      -8.594628      2.377564      5.659995
  H      -3.387011      3.681222      8.308810
  H      -4.288042      2.992620      6.947797
  H      -3.369115      5.918813      6.920788
  H      -4.899895      5.351033      7.683779
  H      -8.270467      6.977515      3.058893
  H      -6.278790      6.056967     -1.015447
  H      -4.088051      5.111401     -1.742818
  H      -2.375045      4.495616     -0.047308
  H      -2.804244      4.821209      2.370162
  H      -2.228235     -0.977443      4.589200
  H      -0.636331     -1.320737      3.907548
  H      -2.191041     -1.524593      2.152937
  H      -1.142914     -0.094357      1.830567
  H      -7.551600      3.482765      3.442831
  H      -7.845602      3.000776     -1.105192
  H      -6.324641      2.137999     -2.916251
  H      -4.111706      1.148885     -2.315401
  H      -3.427449      0.940190      0.018859
  H      -4.381295     -0.376244      5.806305
  H      -3.541089     -1.425902      6.969989
  H      -5.647929     -0.927482      7.938040
  H      -4.490552      0.114739      8.826763
  H      -7.476316      5.220794      7.862882
  H     -10.652142      4.939508      4.589130
  H     -11.437210      3.148829      3.000993
  H     -10.411788      0.884110      3.132770
  H      -8.616792      0.385246      4.813138
  N      -1.499324      3.249218      4.036712
  H      -1.620991      4.257126      4.135763
  H      -1.087114      3.036551      3.124858
98
Coordinates from ORCA-job orca E -6652.232798388483
  N      -2.296764      3.498998      6.541863
  Mo     -2.187978      1.896451      5.405488
  N      -2.775015      0.534245      6.765725
  C      -1.801071      0.212947      7.806126
  C      -0.833101      1.367731      8.015935
  N      -0.355030      1.887823      6.696207
  C       0.095247      3.305476      6.786025
  C      -1.126769      4.185424      7.057948
  C       0.712679      1.017526      6.124550
  C       0.478772      0.916090      4.620875
  N      -0.937002      0.711679      4.441799
  H      -0.993076      5.176917      6.587675
  H      -1.252851      4.361783      8.146261
  H       0.539363      3.548384      5.809562
  H       0.866252      3.418399      7.570710
  H       1.069170      0.092794      4.192021
  H       0.795081      1.850025      4.128426
  H       0.610022      0.022653      6.573778
  H       1.703088      1.417601      6.383405
  H      -2.288498     -0.002802      8.773199
  H      -1.257038     -0.713151      7.527035
  H      -1.347466      2.186882      8.531232
  H       0.031166      1.065670      8.628231
  C      -3.547510      3.762106      7.224582
  C      -4.123223      5.150942      6.929413
  O      -4.834343      5.185118      5.665683
  C      -4.209363      5.661495      4.587400
  O      -3.029021      5.944077      4.535352
  C      -5.170884      5.868529      3.455353
  N      -6.350605      6.335414      3.794147
  C      -7.184131      6.613071      2.771657
  N      -6.953078      6.470996      1.472091
  C      -5.755208      5.964147      1.112551
  C      -5.471275      5.752957     -0.265507
  C      -4.283186      5.204519     -0.647945
  C      -3.318929      4.823814      0.304327
  C      -3.552082      5.026871      1.649707
  C      -4.780232      5.619944      2.092334
  C      -1.453677     -0.534515      3.912296
  C      -1.952772     -0.454838      2.473725
  O      -3.147024      0.321881      2.129526
  C      -3.847072      1.142511      2.890233
  O      -3.621321      1.326549      4.099035
  C      -4.991023      1.815636      2.259553
  N      -5.805859      2.404918      3.133655
  C      -6.921865      2.994983      2.663214
  N      -7.344183      3.013894      1.416938
  C      -6.512388      2.461060      0.491952
  C      -6.908988      2.511602     -0.873157
  C      -6.074876      2.028344     -1.862614
  C      -4.817246      1.482519     -1.519155
  C      -4.411471      1.393672     -0.195366
  C      -5.252317      1.856626      0.851598
  C      -3.903313     -0.384931      6.770164
  C      -4.938782     -0.079456      7.850078
  O      -5.660618      1.137385      7.540644
  C      -6.793981      0.943943      6.807522
  O      -7.169633     -0.174874      6.400488
  C      -7.521836      2.251370      6.571348
  N      -7.140880      3.261575      7.328259
  C      -7.804768      4.428361      7.178778
  N      -8.784588      4.689362      6.355469
  C      -9.177258      3.671809      5.551010
  C     -10.210148      3.914581      4.620729
  C     -10.633990      2.906019      3.778905
  C     -10.047047      1.625656      3.841013
  C      -9.038295      1.353206      4.736754
  C      -8.573075      2.370658      5.620527
  H      -3.406716      3.678451      8.328495
  H      -4.304860      3.008155      6.945649
  H      -3.345391      5.944076      6.936595
  H      -4.891034      5.374713      7.694048
  H      -8.156609      7.002115      3.071285
  H      -6.237804      6.034172     -0.983551
  H      -4.085447      5.046193     -1.692869
  H      -2.384161      4.364514     -0.025669
  H      -2.812042      4.734391      2.383959
  H      -2.233106     -0.955670      4.566435
  H      -0.642640     -1.285605      3.873991
  H      -2.203713     -1.467435      2.123055
  H      -1.169816     -0.042044      1.822579
  H      -7.542797      3.508950      3.404823
  H      -7.873371      2.963409     -1.106300
  H      -6.377998      2.074649     -2.916284
  H      -4.157378      1.120066     -2.314274
  H      -3.442175      0.965077      0.034957
  H      -4.404446     -0.357807      5.792325
  H      -3.552208     -1.423831      6.935730
  H      -5.648406     -0.913341      7.936979
  H      -4.470279      0.111100      8.827395
  H      -7.486037      5.239443      7.827593
  H     -10.642537      4.911794      4.599043
  H     -11.429955      3.093525      3.057102
  H     -10.393778      0.838404      3.165268
  H      -8.592557      0.366746      4.774079
  N      -1.503992      3.286342      4.052505
  H      -1.618317      4.311275      4.181024
  H      -1.075590      3.073132      3.129088
98
Coordinates from ORCA-job orca E -6652.233882810481
  N      -2.283299      3.495679      6.537816
  Mo     -2.170147      1.885446      5.414249
  N      -2.763390      0.530576      6.774939
  C      -1.789703      0.212465      7.818352
  C      -0.818693      1.369611      8.021530
  N      -0.338158      1.884263      6.699540
  C       0.112047      3.305334      6.778896
  C      -1.115543      4.186667      7.048526
  C       0.729300      1.007573      6.129737
  C       0.494687      0.900739      4.623143
  N      -0.923255      0.697613      4.447843
  H      -0.979522      5.177788      6.574716
  H      -1.247846      4.370755      8.133641
  H       0.547819      3.548206      5.801910
  H       0.886034      3.420893      7.558317
  H       1.084489      0.074155      4.194101
  H       0.811296      1.835787      4.125865
  H       0.627070      0.012511      6.583860
  H       1.721972      1.407081      6.388123
  H      -2.277537      0.000591      8.787844
  H      -1.244675     -0.714848      7.546045
  H      -1.332020      2.192491      8.533610
  H       0.042696      1.067247      8.639056
  C      -3.535906      3.753976      7.219653
  C      -4.126346      5.128558      6.927389
  O      -4.842774      5.159445      5.675317
  C      -4.218543      5.661327      4.603913
  O      -3.039641      5.979161      4.552559
  C      -5.189120      5.850573      3.461804
  N      -6.378292      6.293089      3.796782
  C      -7.238592      6.589680      2.789493
  N      -7.031934      6.478789      1.508753
  C      -5.816476      5.982502      1.148294
  C      -5.541025      5.780609     -0.224084
  C      -4.327776      5.237528     -0.606709
  C      -3.360400      4.896549      0.368308
  C      -3.594220      5.098195      1.708296
  C      -4.818465      5.640427      2.122308
  C      -1.443124     -0.548181      3.916522
  C      -1.945780     -0.477454      2.478219
  O      -3.152476      0.291645      2.121539
  C      -3.847869      1.115572      2.888681
  O      -3.595450      1.316906      4.126348
  C      -5.004300      1.777932      2.247446
  N      -5.809302      2.377356      3.126004
  C      -6.914021      2.962906      2.641087
  N      -7.335535      2.975923      1.381603
  C      -6.507530      2.416116      0.464165
  C      -6.887640      2.479314     -0.895658
  C      -6.052307      2.001422     -1.869184
  C      -4.808892      1.443970     -1.522463
  C      -4.418012      1.343182     -0.202592
  C      -5.261271      1.808059      0.833060
  C      -3.895478     -0.384566      6.764202
  C      -4.954780     -0.085034      7.823889
  O      -5.674768      1.133054      7.514688
  C      -6.786865      0.974327      6.763672
  O      -7.160487     -0.112261      6.330526
  C      -7.512122      2.284169      6.554731
  N      -7.128360      3.311670      7.335242
  C      -7.793437      4.487948      7.184293
  N      -8.779485      4.740134      6.329023
  C      -9.172138      3.707527      5.511782
  C     -10.201968      3.948548      4.580137
  C     -10.622958      2.939723      3.764169
  C     -10.031629      1.657217      3.841095
  C      -9.028669      1.387768      4.719813
  C      -8.567405      2.402200      5.588598
  H      -3.388376      3.678760      8.315838
  H      -4.287389      2.998762      6.952533
  H      -3.362558      5.907408      6.928943
  H      -4.884228      5.349026      7.679780
  H      -8.213833      6.962521      3.091761
  H      -6.315627      6.042268     -0.951947
  H      -4.110656      5.053094     -1.676395
  H      -2.414502      4.459449      0.047087
  H      -2.845870      4.826111      2.452364
  H      -2.223455     -0.965584      4.572220
  H      -0.633049     -1.300838      3.882323
  H      -2.193083     -1.492605      2.134996
  H      -1.163445     -0.064346      1.826077
  H      -7.536558      3.470562      3.368932
  H      -7.841484      2.944320     -1.128496
  H      -6.340053      2.066056     -2.914049
  H      -4.142032      1.087571     -2.306697
  H      -3.452273      0.911605      0.034641
  H      -4.377315     -0.354407      5.776934
  H      -3.550668     -1.423185      6.931590
  H      -5.663120     -0.920337      7.891731
  H      -4.503982      0.099640      8.807173
  H      -7.470536      5.312230      7.846993
  H     -10.636468      4.948559      4.548569
  H     -11.413711      3.125627      3.054057
  H     -10.375366      0.872543      3.186280
  H      -8.581454      0.398693      4.770609
  N      -1.485717      3.260018      4.051459
  H      -1.605200      4.242970      4.161861
  H      -1.067384      3.055391      3.151864
98
Coordinates from ORCA-job orca E -6652.234932782173
  N      -2.270337      3.493223      6.539220
  Mo     -2.162876      1.882976      5.415901
  N      -2.752212      0.525092      6.777563
  C      -1.777438      0.206360      7.821492
  C      -0.809762      1.364440      8.025739
  N      -0.329850      1.879422      6.703177
  C       0.123488      3.300769      6.783582
  C      -1.099909      4.179801      7.046301
  C       0.737794      1.000337      6.135260
  C       0.500329      0.893286      4.625876
  N      -0.920063      0.694514      4.448840
  H      -0.960548      5.162167      6.572342
  H      -1.229883      4.365760      8.122247
  H       0.560448      3.543913      5.812397
  H       0.892115      3.415074      7.560336
  H       1.085186      0.062742      4.197859
  H       0.822266      1.826495      4.126842
  H       0.634898      0.004766      6.590094
  H       1.731612      1.401848      6.394488
  H      -2.264840     -0.010487      8.789840
  H      -1.229324     -0.718801      7.544656
  H      -1.324236      2.187136      8.535999
  H       0.052911      1.062725      8.641685
  C      -3.522830      3.744696      7.228564
  C      -4.129995      5.120459      6.950135
  O      -4.852971      5.155301      5.700997
  C      -4.226732      5.684551      4.620993
  O      -3.052206      6.025793      4.573838
  C      -5.195926      5.860811      3.467931
  N      -6.422239      6.298249      3.806271
  C      -7.284747      6.566580      2.784545
  N      -7.048817      6.432204      1.485522
  C      -5.813196      5.952512      1.126221
  C      -5.542319      5.755665     -0.240865
  C      -4.318446      5.228750     -0.633612
  C      -3.329875      4.891899      0.331838
  C      -3.563230      5.092871      1.672734
  C      -4.806406      5.634463      2.106475
  C      -1.447069     -0.552363      3.915429
  C      -1.942279     -0.477517      2.473578
  O      -3.147529      0.290156      2.120683
  C      -3.839932      1.118366      2.888582
  O      -3.593419      1.319943      4.121812
  C      -5.003503      1.775072      2.250385
  N      -5.817818      2.353656      3.132854
  C      -6.934490      2.935840      2.655972
  N      -7.354421      2.961531      1.411059
  C      -6.523338      2.419369      0.489036
  C      -6.915776      2.486339     -0.866364
  C      -6.079292      2.020896     -1.852539
  C      -4.818714      1.475638     -1.510796
  C      -4.417594      1.373896     -0.197884
  C      -5.263423      1.819422      0.843500
  C      -3.889467     -0.386966      6.770162
  C      -4.946030     -0.080043      7.830318
  O      -5.680705      1.130041      7.513875
  C      -6.813964      0.973477      6.788140
  O      -7.206898     -0.088810      6.382507
  C      -7.528146      2.286599      6.572545
  N      -7.135856      3.314905      7.315625
  C      -7.801022      4.495207      7.164152
  N      -8.795589      4.748977      6.339905
  C      -9.189102      3.715795      5.543422
  C     -10.210408      3.963719      4.579923
  C     -10.610271      2.957729      3.710241
  C     -10.015823      1.665385      3.791968
  C      -9.025862      1.387987      4.735509
  C      -8.580728      2.406226      5.622729
  H      -3.371443      3.666994      8.321759
  H      -4.271259      2.985471      6.960539
  H      -3.373350      5.906546      6.950063
  H      -4.886800      5.330565      7.709123
  H      -8.265350      6.933157      3.088570
  H      -6.325029      6.005101     -0.957731
  H      -4.112095      5.061147     -1.690163
  H      -2.376117      4.469951      0.002844
  H      -2.806840      4.830377      2.411210
  H      -2.233093     -0.964003      4.568062
  H      -0.644002     -1.313152      3.884197
  H      -2.188128     -1.488897      2.127528
  H      -1.161009     -0.062359      1.823044
  H      -7.563486      3.440880      3.393951
  H      -7.883727      2.943015     -1.092436
  H      -6.379808      2.083846     -2.902463
  H      -4.151874      1.128860     -2.301075
  H      -3.442693      0.948757      0.033115
  H      -4.374895     -0.359666      5.784382
  H      -3.545399     -1.425380      6.942786
  H      -5.648847     -0.920752      7.910890
  H      -4.487872      0.118954      8.807778
  H      -7.474322      5.319482      7.800631
  H     -10.644536      4.969825      4.535624
  H     -11.382409      3.153335      2.946634
  H     -10.338584      0.880631      3.085944
  H      -8.570340      0.396188      4.783173
  N      -1.479456      3.264202      4.053132
  H      -1.579505      4.287875      4.172168
  H      -1.068442      3.058220      3.160472
98
Coordinates from ORCA-job orca E -6652.235185206920
  N      -2.292728      3.501314      6.540507
  Mo     -2.175586      1.898361      5.405968
  N      -2.769882      0.533867      6.759045
  C      -1.801038      0.208145      7.801601
  C      -0.836145      1.360709      8.022092
  N      -0.351183      1.887262      6.710877
  C       0.097761      3.303765      6.806346
  C      -1.124604      4.186460      7.069522
  C       0.720241      1.017508      6.144371
  C       0.494663      0.921103      4.637364
  N      -0.920761      0.720591      4.447716
  H      -0.976816      5.182164      6.602094
  H      -1.261913      4.363774      8.158807
  H       0.545206      3.549586      5.838837
  H       0.860418      3.409896      7.591173
  H       1.085316      0.096831      4.211851
  H       0.816987      1.854244      4.148500
  H       0.615933      0.021186      6.589074
  H       1.709734      1.417059      6.411552
  H      -2.291943     -0.013436      8.763020
  H      -1.254428     -0.714609      7.520847
  H      -1.352747      2.176760      8.537182
  H       0.023501      1.054281      8.637899
  C      -3.552207      3.761084      7.210538
  C      -4.136061      5.142012      6.909730
  O      -4.835602      5.163144      5.641614
  C      -4.199405      5.640133      4.566203
  O      -3.020960      5.931736      4.525806
  C      -5.157701      5.836943      3.416181
  N      -6.362592      6.292422      3.740716
  C      -7.211594      6.589107      2.714472
  N      -6.963829      6.465106      1.418642
  C      -5.741250      5.957138      1.070422
  C      -5.440891      5.737693     -0.313287
  C      -4.242631      5.193762     -0.684333
  C      -3.284599      4.836538      0.294126
  C      -3.529407      5.039935      1.642266
  C      -4.761534      5.610523      2.062380
  C      -1.437290     -0.520605      3.905947
  C      -1.918195     -0.426802      2.464241
  O      -3.129133      0.333153      2.124651
  C      -3.828505      1.151564      2.886853
  O      -3.600301      1.339826      4.088783
  C      -4.990979      1.810705      2.260015
  N      -5.804444      2.402092      3.156793
  C      -6.931227      2.988589      2.692322
  N      -7.361726      3.003747      1.435219
  C      -6.531341      2.451946      0.491676
  C      -6.928914      2.518124     -0.874588
  C      -6.092138      2.041873     -1.871332
  C      -4.832620      1.485690     -1.533146
  C      -4.426913      1.385345     -0.211486
  C      -5.265384      1.846657      0.843419
  C      -3.902493     -0.382048      6.753773
  C      -4.943151     -0.091768      7.834218
  O      -5.674612      1.118546      7.540271
  C      -6.809452      0.939860      6.825191
  O      -7.181638     -0.140415      6.422645
  C      -7.537987      2.242334      6.608154
  N      -7.149734      3.239544      7.378876
  C      -7.809293      4.404883      7.245189
  N      -8.794017      4.677014      6.410585
  C      -9.195805      3.672513      5.588300
  C     -10.232040      3.930617      4.652156
  C     -10.666726      2.934598      3.809017
  C     -10.085385      1.652043      3.864344
  C      -9.070926      1.365907      4.760556
  C      -8.596398      2.371676      5.651274
  H      -3.421333      3.683191      8.312410
  H      -4.305011      3.004625      6.926673
  H      -3.366384      5.934300      6.922276
  H      -4.913902      5.363291      7.660876
  H      -8.199209      6.976818      3.003139
  H      -6.202616      6.005893     -1.043176
  H      -4.030931      5.025517     -1.735898
  H      -2.344300      4.390155     -0.022526
  H      -2.789783      4.753354      2.388846
  H      -2.225584     -0.941647      4.549128
  H      -0.632251     -1.276813      3.871392
  H      -2.146680     -1.438005      2.095366
  H      -1.135732      0.012748      1.827715
  H      -7.550815      3.498857      3.438555
  H      -7.891633      2.979587     -1.099941
  H      -6.392154      2.102529     -2.920105
  H      -4.172215      1.129519     -2.326676
  H      -3.456378      0.954915      0.015525
  H      -4.402043     -0.345257      5.776631
  H      -3.551486     -1.421412      6.909008
  H      -5.647906     -0.928846      7.912885
  H      -4.477090      0.091108      8.808877
  H      -7.482029      5.208049      7.910773
  H     -10.659172      4.928156      4.638234
  H     -11.463689      3.133527      3.098974
  H     -10.439582      0.875320      3.190939
  H      -8.628002      0.378887      4.796874
  N      -1.474236      3.292405      4.059948
  H      -1.598066      4.306607      4.170526
  H      -1.050083      3.069322      3.130516
98
Coordinates from ORCA-job orca E -6652.236654971633
  N      -2.282354      3.507465      6.541020
  Mo     -2.161318      1.905721      5.408139
  N      -2.767921      0.540535      6.755051
  C      -1.800823      0.215991      7.801976
  C      -0.831442      1.371169      8.019562
  N      -0.342701      1.893935      6.703462
  C       0.110707      3.312214      6.795560
  C      -1.116255      4.192262      7.061598
  C       0.727584      1.020224      6.136533
  C       0.504634      0.917810      4.630419
  N      -0.911863      0.720842      4.443348
  H      -0.977877      5.178379      6.594846
  H      -1.253424      4.370194      8.142402
  H       0.557573      3.559089      5.819956
  H       0.882447      3.421484      7.583177
  H       1.093886      0.090230      4.206030
  H       0.828529      1.851743      4.138357
  H       0.621040      0.024780      6.586718
  H       1.717243      1.418939      6.403195
  H      -2.293568     -0.002610      8.766898
  H      -1.254561     -0.709185      7.526704
  H      -1.347465      2.190279      8.533849
  H       0.027600      1.066210      8.639855
  C      -3.536668      3.759984      7.222763
  C      -4.125056      5.140978      6.936880
  O      -4.833419      5.177609      5.673925
  C      -4.197968      5.687923      4.602729
  O      -3.017499      6.012813      4.562284
  C      -5.150150      5.868243      3.454293
  N      -6.329728      6.335756      3.784963
  C      -7.168256      6.613214      2.764835
  N      -6.945292      6.464326      1.475017
  C      -5.744463      5.952869      1.124253
  C      -5.466949      5.734118     -0.241093
  C      -4.268338      5.175457     -0.615738
  C      -3.306933      4.823876      0.350771
  C      -3.543599      5.047017      1.690360
  C      -4.765977      5.620232      2.106700
  C      -1.436641     -0.520229      3.905555
  C      -1.937294     -0.437863      2.467468
  O      -3.156850      0.311797      2.117001
  C      -3.846592      1.143649      2.881923
  O      -3.582522      1.363328      4.110249
  C      -5.007221      1.800001      2.253746
  N      -5.803489      2.406905      3.143029
  C      -6.919795      2.994141      2.677745
  N      -7.361239      2.996266      1.422681
  C      -6.543548      2.430561      0.489387
  C      -6.947574      2.483574     -0.868925
  C      -6.120844      2.003948     -1.854196
  C      -4.863796      1.455784     -1.519849
  C      -4.452135      1.360532     -0.205386
  C      -5.284306      1.825708      0.842391
  C      -3.895398     -0.380601      6.735201
  C      -4.952476     -0.093486      7.800622
  O      -5.678915      1.122776      7.499616
  C      -6.800244      0.947611      6.759265
  O      -7.170755     -0.154402      6.338154
  C      -7.534751      2.252323      6.550662
  N      -7.136990      3.271951      7.300481
  C      -7.800580      4.444182      7.150947
  N      -8.794712      4.700896      6.327994
  C      -9.203181      3.674955      5.534623
  C     -10.243078      3.919494      4.609501
  C     -10.678673      2.912335      3.784990
  C     -10.095212      1.630188      3.856733
  C      -9.081322      1.356722      4.738832
  C      -8.602792      2.370815      5.607925
  H      -3.393157      3.676834      8.321901
  H      -4.285869      3.002585      6.947468
  H      -3.355172      5.932986      6.950726
  H      -4.892851      5.353978      7.696750
  H      -8.148351      7.016365      3.066540
  H      -6.233249      5.999605     -0.968415
  H      -4.059650      4.988122     -1.669934
  H      -2.365043      4.362353      0.029216
  H      -2.804736      4.771377      2.434247
  H      -2.218664     -0.938109      4.558946
  H      -0.628884     -1.276703      3.867540
  H      -2.167057     -1.450617      2.111204
  H      -1.161293     -0.004637      1.823741
  H      -7.532950      3.508748      3.418765
  H      -7.909551      2.942802     -1.090082
  H      -6.424570      2.061565     -2.895588
  H      -4.205266      1.100243     -2.310588
  H      -3.478355      0.935206      0.019892
  H      -4.379516     -0.344858      5.748237
  H      -3.544892     -1.420669      6.893703
  H      -5.657750     -0.932253      7.866564
  H      -4.499769      0.088222      8.785198
  H      -7.466768      5.263597      7.788978
  H     -10.670586      4.919529      4.578180
  H     -11.477246      3.101807      3.065725
  H     -10.450227      0.845968      3.192762
  H      -8.638972      0.368597      4.782784
  N      -1.449407      3.290374      4.067312
  H      -1.555077      4.297437      4.194974
  H      -1.000916      3.101577      3.176691
98
Coordinates from ORCA-job orca E -6652.234506095374
  N      -2.274586      3.498917      6.554712
  Mo     -2.157716      1.900160      5.413964
  N      -2.759554      0.534034      6.759083
  C      -1.792857      0.201349      7.805735
  C      -0.824884      1.355106      8.029153
  N      -0.334401      1.880713      6.714353
  C       0.118018      3.300687      6.816218
  C      -1.108106      4.180298      7.083223
  C       0.736360      1.005501      6.147459
  C       0.511959      0.913095      4.635681
  N      -0.907834      0.720045      4.446549
  H      -0.967053      5.181390      6.625086
  H      -1.245318      4.347253      8.171330
  H       0.564695      3.555763      5.854308
  H       0.876210      3.404791      7.601518
  H       1.098927      0.085438      4.202990
  H       0.838870      1.849517      4.146966
  H       0.625828      0.005941      6.590549
  H       1.728395      1.400065      6.419957
  H      -2.287653     -0.027523      8.768302
  H      -1.244100     -0.721620      7.519152
  H      -1.342322      2.173237      8.544377
  H       0.032705      1.045738      8.647482
  C      -3.530412      3.750662      7.231012
  C      -4.126979      5.123185      6.935667
  O      -4.837284      5.144468      5.683163
  C      -4.215800      5.659488      4.612566
  O      -3.044402      6.000194      4.568888
  C      -5.187112      5.836687      3.459870
  N      -6.394381      6.264466      3.781010
  C      -7.252821      6.543941      2.757487
  N      -7.027420      6.426710      1.472915
  C      -5.796417      5.938269      1.124481
  C      -5.508450      5.722765     -0.250137
  C      -4.286283      5.186573     -0.623389
  C      -3.314551      4.857955      0.361776
  C      -3.556746      5.067859      1.702124
  C      -4.797493      5.613200      2.112578
  C      -1.429213     -0.516761      3.887457
  C      -1.905322     -0.412822      2.442414
  O      -3.135663      0.331068      2.107749
  C      -3.832402      1.149302      2.881061
  O      -3.578252      1.355209      4.104495
  C      -5.013946      1.783345      2.252914
  N      -5.829533      2.346207      3.125234
  C      -6.945070      2.921232      2.649969
  N      -7.357623      2.963878      1.420872
  C      -6.529211      2.425181      0.501729
  C      -6.923786      2.485343     -0.858351
  C      -6.102024      1.994705     -1.856855
  C      -4.851869      1.440567     -1.522341
  C      -4.442120      1.356697     -0.196927
  C      -5.277546      1.821624      0.851105
  C      -3.894088     -0.379413      6.734512
  C      -4.953156     -0.086245      7.796080
  O      -5.679942      1.130495      7.487328
  C      -6.805981      0.978812      6.751676
  O      -7.190166     -0.091260      6.328482
  C      -7.525906      2.293772      6.550891
  N      -7.126569      3.320845      7.298182
  C      -7.785494      4.502476      7.156677
  N      -8.778162      4.764110      6.341547
  C      -9.185065      3.731539      5.547908
  C     -10.218300      3.983523      4.616663
  C     -10.647331      2.969165      3.780400
  C     -10.062854      1.668555      3.855219
  C      -9.057296      1.390455      4.751051
  C      -8.586305      2.414971      5.616337
  H      -3.387113      3.672605      8.325349
  H      -4.279403      2.997514      6.957534
  H      -3.373319      5.898516      6.935355
  H      -4.885289      5.343757      7.677009
  H      -8.229767      6.904616      3.044995
  H      -6.283057      5.968932     -0.984326
  H      -4.067016      5.001775     -1.685966
  H      -2.370296      4.438912      0.054477
  H      -2.809538      4.805955      2.455503
  H      -2.223925     -0.938480      4.522910
  H      -0.626600     -1.277061      3.855683
  H      -2.114869     -1.427217      2.058706
  H      -1.123461      0.052169      1.812394
  H      -7.572504      3.419198      3.377365
  H      -7.884618      2.945808     -1.081362
  H      -6.410151      2.040236     -2.916261
  H      -4.198877      1.069594     -2.326929
  H      -3.477902      0.920223      0.026509
  H      -4.375833     -0.335995      5.746583
  H      -3.549956     -1.420806      6.890673
  H      -5.656690     -0.926845      7.863229
  H      -4.499008      0.100633      8.779278
  H      -7.450277      5.324865      7.796865
  H     -10.645446      4.995899      4.580812
  H     -11.436414      3.165006      3.048550
  H     -10.409797      0.876722      3.177378
  H      -8.611881      0.391159      4.794816
  N      -1.457167      3.293104      4.072802
  H      -1.571819      4.285059      4.188469
  H      -1.036184      3.079256      3.163363
98
Coordinates from ORCA-job orca E -6652.234669572922
  N      -2.275023      3.502043      6.546633
  Mo     -2.153246      1.908399      5.401785
  N      -2.758199      0.532872      6.742014
  C      -1.797597      0.201087      7.792847
  C      -0.832624      1.353549      8.028003
  N      -0.335989      1.886704      6.722698
  C       0.113913      3.305318      6.826449
  C      -1.109807      4.183320      7.083607
  C       0.738211      1.015705      6.158025
  C       0.520937      0.925171      4.643666
  N      -0.897266      0.731933      4.439787
  H      -0.957868      5.177731      6.621394
  H      -1.254599      4.359765      8.166593
  H       0.561491      3.560141      5.862506
  H       0.873100      3.408524      7.613036
  H       1.109529      0.097191      4.218053
  H       0.856334      1.860942      4.159489
  H       0.628982      0.015487      6.600255
  H       1.729787      1.414240      6.433900
  H      -2.298006     -0.025250      8.749725
  H      -1.247731     -0.720106      7.514264
  H      -1.352850      2.168605      8.542189
  H       0.019991      1.042574      8.650547
  C      -3.538853      3.746774      7.221376
  C      -4.150044      5.121413      6.933661
  O      -4.856698      5.147614      5.675229
  C      -4.219151      5.653607      4.602018
  O      -3.047673      5.976151      4.565738
  C      -5.173143      5.834687      3.439478
  N      -6.401807      6.293010      3.756478
  C      -7.252928      6.568576      2.725587
  N      -7.002045      6.420484      1.436144
  C      -5.763649      5.914444      1.096333
  C      -5.470893      5.683253     -0.270701
  C      -4.253263      5.138969     -0.637440
  C      -3.283778      4.806630      0.345963
  C      -3.527530      5.024459      1.677394
  C      -4.771169      5.591665      2.090059
  C      -1.417238     -0.506500      3.884332
  C      -1.897937     -0.404276      2.439801
  O      -3.119225      0.332592      2.103036
  C      -3.816474      1.157344      2.864570
  O      -3.572148      1.364653      4.073161
  C      -4.998576      1.792701      2.241227
  N      -5.799523      2.389212      3.144465
  C      -6.936932      2.955300      2.684355
  N      -7.391938      2.942577      1.428366
  C      -6.570835      2.391196      0.489243
  C      -6.981965      2.452227     -0.855611
  C      -6.148165      2.002684     -1.839075
  C      -4.875941      1.469482     -1.512204
  C      -4.458465      1.367668     -0.215309
  C      -5.292555      1.810688      0.831890
  C      -3.894968     -0.378893      6.714366
  C      -4.947592     -0.097837      7.785279
  O      -5.677718      1.120097      7.500087
  C      -6.814896      0.971022      6.777555
  O      -7.204515     -0.085800      6.350100
  C      -7.532745      2.284739      6.585358
  N      -7.139039      3.296949      7.365057
  C      -7.807711      4.472913      7.243847
  N      -8.808046      4.735255      6.408332
  C      -9.204429      3.718910      5.575878
  C     -10.236522      3.975059      4.626689
  C     -10.646845      2.985283      3.760604
  C     -10.050929      1.702157      3.818165
  C      -9.048730      1.415173      4.738307
  C      -8.594150      2.415946      5.633602
  H      -3.402820      3.668641      8.317330
  H      -4.281352      2.980859      6.940866
  H      -3.392743      5.913692      6.942554
  H      -4.924979      5.332127      7.683831
  H      -8.223730      6.933681      3.002539
  H      -6.239664      5.931681     -1.000711
  H      -4.039372      4.957030     -1.684387
  H      -2.334571      4.370959      0.037123
  H      -2.784032      4.758129      2.426709
  H      -2.207413     -0.933780      4.522910
  H      -0.612516     -1.262403      3.845773
  H      -2.112660     -1.410762      2.057888
  H      -1.121837      0.051952      1.812206
  H      -7.552508      3.472493      3.442216
  H      -7.957482      2.900340     -1.070663
  H      -6.457902      2.071381     -2.872260
  H      -4.212343      1.135489     -2.298256
  H      -3.472438      0.958774      0.008276
  H      -4.383462     -0.327565      5.732709
  H      -3.551422     -1.420464      6.861105
  H      -5.653270     -0.937529      7.845798
  H      -4.489716      0.073536      8.766716
  H      -7.480630      5.283904      7.918523
  H     -10.673787      4.972976      4.609928
  H     -11.430455      3.186133      3.029454
  H     -10.384334      0.930998      3.122327
  H      -8.593290      0.428841      4.772897
  N      -1.431063      3.307605      4.075552
  H      -1.538426      4.326272      4.194646
  H      -1.001223      3.096813      3.179552
98
Coordinates from ORCA-job orca E -6652.234466356631
  N      -2.280336      3.512903      6.554335
  Mo     -2.160997      1.917388      5.411542
  N      -2.767306      0.543968      6.749762
  C      -1.801225      0.209207      7.793614
  C      -0.833541      1.360459      8.024254
  N      -0.341292      1.893649      6.715578
  C       0.113414      3.308561      6.819419
  C      -1.114547      4.189131      7.082311
  C       0.728863      1.023196      6.144660
  C       0.507812      0.934069      4.637888
  N      -0.906909      0.741556      4.446454
  H      -0.969808      5.168786      6.620283
  H      -1.254561      4.365128      8.155096
  H       0.565336      3.558070      5.847105
  H       0.882080      3.410747      7.611115
  H       1.095965      0.108603      4.209401
  H       0.833655      1.869011      4.153983
  H       0.621644      0.024755      6.584348
  H       1.717422      1.418039      6.415020
  H      -2.294050     -0.020464      8.754677
  H      -1.254253     -0.712750      7.507580
  H      -1.350439      2.175647      8.543418
  H       0.023497      1.048437      8.644200
  C      -3.540831      3.767294      7.224813
  C      -4.124795      5.149730      6.931761
  O      -4.817625      5.178690      5.657212
  C      -4.174941      5.675871      4.586148
  O      -2.994642      5.988600      4.555993
  C      -5.124380      5.856025      3.429485
  N      -6.318459      6.327936      3.750508
  C      -7.152954      6.603359      2.711941
  N      -6.904675      6.447977      1.411682
  C      -5.699280      5.935909      1.077079
  C      -5.413957      5.712518     -0.289102
  C      -4.222236      5.149718     -0.650465
  C      -3.265380      4.792476      0.329695
  C      -3.513217      5.028630      1.677803
  C      -4.731785      5.606416      2.080259
  C      -1.430479     -0.491541      3.892160
  C      -1.917534     -0.385671      2.452419
  O      -3.150453      0.347355      2.113425
  C      -3.842754      1.173020      2.882184
  O      -3.582818      1.387770      4.099771
  C      -5.013525      1.819394      2.259186
  N      -5.816015      2.417939      3.151883
  C      -6.937951      3.001533      2.688056
  N      -7.377080      3.008913      1.434089
  C      -6.557127      2.450031      0.496898
  C      -6.963570      2.503198     -0.868303
  C      -6.141385      2.011060     -1.869279
  C      -4.886099      1.453335     -1.537285
  C      -4.469844      1.367880     -0.214327
  C      -5.295995      1.843750      0.845637
  C      -3.896444     -0.375721      6.728631
  C      -4.946099     -0.098729      7.804431
  O      -5.683620      1.110695      7.513267
  C      -6.815960      0.925184      6.793925
  O      -7.184275     -0.170466      6.390823
  C      -7.552073      2.225734      6.580816
  N      -7.144177      3.231427      7.330496
  C      -7.801549      4.401845      7.185268
  N      -8.800040      4.669265      6.360591
  C      -9.222203      3.655932      5.564743
  C     -10.269007      3.911400      4.641708
  C     -10.721375      2.914031      3.816884
  C     -10.148438      1.632561      3.876977
  C      -9.124821      1.347700      4.759206
  C      -8.629442      2.352841      5.635022
  H      -3.410669      3.682392      8.327252
  H      -4.290195      3.009990      6.937435
  H      -3.352604      5.947546      6.953961
  H      -4.905796      5.362893      7.686024
  H      -8.158430      7.040774      3.015125
  H      -6.172761      5.975948     -1.024739
  H      -4.008953      4.953827     -1.704445
  H      -2.311614      4.304211      0.008598
  H      -2.777966      4.745454      2.430272
  H      -2.219809     -0.912152      4.534142
  H      -0.627930     -1.252841      3.852594
  H      -2.124631     -1.391476      2.072856
  H      -1.146881      0.076451      1.825948
  H      -7.551546      3.508856      3.423737
  H      -7.923838      2.965732     -1.090180
  H      -6.449220      2.060770     -2.919036
  H      -4.235500      1.084115     -2.338175
  H      -3.501153      0.935209      0.006276
  H      -4.388502     -0.332363      5.746832
  H      -3.544090     -1.416617      6.876738
  H      -5.646135     -0.941951      7.874624
  H      -4.485531      0.082333      8.783611
  H      -7.457001      5.213398      7.822840
  H     -10.687890      4.910576      4.619474
  H     -11.524893      3.112189      3.111413
  H     -10.516166      0.856621      3.214663
  H      -8.689381      0.360924      4.797431
  N      -1.440591      3.315404      4.083800
  H      -1.553570      4.335858      4.211852
  H      -0.995208      3.123025      3.182323
98
Coordinates from ORCA-job orca E -6652.234461204675
  N      -2.280510      3.511327      6.546996
  Mo     -2.148313      1.919206      5.401247
  N      -2.768581      0.546826      6.733999
  C      -1.812392      0.213341      7.786859
  C      -0.845640      1.364984      8.022476
  N      -0.344365      1.895609      6.716327
  C       0.105107      3.311365      6.826285
  C      -1.118690      4.195729      7.093690
  C       0.731180      1.025285      6.155145
  C       0.524061      0.931071      4.646268
  N      -0.891374      0.739382      4.441979
  H      -0.971419      5.208950      6.639076
  H      -1.268834      4.358723      8.196315
  H       0.558012      3.567552      5.866233
  H       0.862423      3.409814      7.616637
  H       1.114770      0.103542      4.224705
  H       0.857454      1.864999      4.161458
  H       0.619485      0.027417      6.598056
  H       1.718476      1.421952      6.434635
  H      -2.314856     -0.012431      8.743627
  H      -1.262871     -0.709021      7.509462
  H      -1.366075      2.180664      8.536775
  H       0.006562      1.053755      8.647611
  C      -3.540572      3.756084      7.219023
  C      -4.126207      5.133840      6.928354
  O      -4.829777      5.171180      5.662410
  C      -4.194404      5.678736      4.598467
  O      -3.015517      6.009053      4.561934
  C      -5.144686      5.854513      3.450209
  N      -6.320013      6.313881      3.776364
  C      -7.162449      6.593066      2.765158
  N      -6.942713      6.449292      1.485648
  C      -5.734947      5.929793      1.133564
  C      -5.445362      5.685355     -0.235880
  C      -4.242013      5.120552     -0.608468
  C      -3.288538      4.793349      0.362431
  C      -3.526423      5.023458      1.696859
  C      -4.754870      5.599213      2.108524
  C      -1.409195     -0.495925      3.883412
  C      -1.899898     -0.396797      2.442474
  O      -3.141070      0.327161      2.103061
  C      -3.830741      1.156675      2.869523
  O      -3.554942      1.384792      4.090813
  C      -5.013250      1.790867      2.250752
  N      -5.809011      2.389053      3.146348
  C      -6.935485      2.974090      2.694120
  N      -7.382794      2.985389      1.448317
  C      -6.568797      2.418281      0.502867
  C      -6.985298      2.471074     -0.857094
  C      -6.165201      1.985646     -1.853570
  C      -4.903995      1.434487     -1.529999
  C      -4.478927      1.342451     -0.213416
  C      -5.304343      1.811394      0.842369
  C      -3.900077     -0.367667      6.700091
  C      -4.958899     -0.091415      7.765859
  O      -5.681667      1.128104      7.474538
  C      -6.802228      0.960854      6.733223
  O      -7.169343     -0.132460      6.299608
  C      -7.538186      2.266237      6.538119
  N      -7.136121      3.280840      7.276538
  C      -7.799041      4.452511      7.143552
  N      -8.793801      4.718108      6.348349
  C      -9.207744      3.697008      5.561168
  C     -10.248660      3.950735      4.645647
  C     -10.685929      2.942580      3.806379
  C     -10.105407      1.649680      3.867732
  C      -9.093959      1.368395      4.746887
  C      -8.610246      2.387078      5.617881
  H      -3.405329      3.671902      8.320554
  H      -4.286558      2.998548      6.935497
  H      -3.357106      5.920478      6.944551
  H      -4.893389      5.347904      7.680391
  H      -8.132462      6.967457      3.049982
  H      -6.210509      5.943031     -0.963535
  H      -4.031517      4.925770     -1.658525
  H      -2.363366      4.363086      0.058676
  H      -2.793009      4.762103      2.446391
  H      -2.195567     -0.924261      4.525303
  H      -0.598128     -1.248545      3.844372
  H      -2.103065     -1.411208      2.064194
  H      -1.127204      0.070084      1.811286
  H      -7.544235      3.492440      3.441301
  H      -7.950364      2.931548     -1.067868
  H      -6.477991      2.041208     -2.894292
  H      -4.251843      1.074400     -2.326443
  H      -3.503563      0.914163      0.002252
  H      -4.381876     -0.314059      5.712704
  H      -3.554362     -1.411140      6.843752
  H      -5.664826     -0.928415      7.818228
  H      -4.510759      0.077845      8.754142
  H      -7.460750      5.266571      7.776673
  H     -10.674681      4.957795      4.621906
  H     -11.484116      3.139257      3.082281
  H     -10.461369      0.863432      3.191600
  H      -8.652183      0.373390      4.779096
  N      -1.416240      3.311995      4.076610
  H      -1.527934      4.308247      4.199956
  H      -0.965905      3.112347      3.176362
98
Coordinates from ORCA-job orca E -6652.235240974025
  N      -2.277595      3.500753      6.553621
  Mo     -2.156866      1.908657      5.406058
  N      -2.761102      0.530188      6.741821
  C      -1.798348      0.191835      7.791056
  C      -0.833261      1.346203      8.029115
  N      -0.335772      1.883488      6.721885
  C       0.117765      3.304803      6.828880
  C      -1.113226      4.177380      7.081257
  C       0.737282      1.012173      6.153214
  C       0.519197      0.927189      4.638614
  N      -0.899793      0.737127      4.439254
  H      -0.967171      5.158949      6.620717
  H      -1.257231      4.352562      8.149674
  H       0.573854      3.564919      5.860148
  H       0.878508      3.410430      7.623939
  H       1.106026      0.099607      4.206853
  H       0.853306      1.864800      4.156220
  H       0.627305      0.010016      6.591931
  H       1.729233      1.408210      6.429411
  H      -2.296763     -0.043945      8.749938
  H      -1.247542     -0.728470      7.502046
  H      -1.354903      2.159469      8.547485
  H       0.020653      1.033301      8.651028
  C      -3.535290      3.746761      7.232152
  C      -4.151062      5.116984      6.941341
  O      -4.858899      5.135408      5.689391
  C      -4.226535      5.657561      4.615561
  O      -3.055078      6.002186      4.579903
  C      -5.185539      5.830020      3.447617
  N      -6.405479      6.270736      3.752595
  C      -7.252314      6.538539      2.712184
  N      -7.011180      6.398371      1.426070
  C      -5.775626      5.905055      1.095393
  C      -5.478269      5.676132     -0.274349
  C      -4.253865      5.143069     -0.628107
  C      -3.281380      4.812156      0.366137
  C      -3.530730      5.027896      1.697918
  C      -4.782352      5.590427      2.100647
  C      -1.422028     -0.493916      3.869972
  C      -1.891613     -0.373778      2.424309
  O      -3.128294      0.349785      2.098362
  C      -3.827924      1.168882      2.865629
  O      -3.580761      1.379619      4.075541
  C      -5.010878      1.794784      2.243291
  N      -5.821423      2.369201      3.125574
  C      -6.947752      2.924538      2.652704
  N      -7.378332      2.932198      1.411977
  C      -6.551974      2.393267      0.490667
  C      -6.953467      2.444911     -0.859771
  C      -6.123293      1.983290     -1.842445
  C      -4.860065      1.457278     -1.504978
  C      -4.448023      1.371545     -0.196117
  C      -5.286274      1.816911      0.842695
  C      -3.897041     -0.382257      6.707209
  C      -4.952827     -0.103407      7.775777
  O      -5.681329      1.116793      7.488453
  C      -6.815641      0.977522      6.761353
  O      -7.210509     -0.082009      6.330069
  C      -7.530165      2.295518      6.576798
  N      -7.128277      3.316442      7.350737
  C      -7.789025      4.499648      7.222934
  N      -8.786867      4.765133      6.392146
  C      -9.193367      3.740504      5.571937
  C     -10.227279      3.998321      4.634670
  C     -10.655561      2.996869      3.795309
  C     -10.069766      1.702292      3.863878
  C      -9.063389      1.417516      4.760814
  C      -8.593425      2.427154      5.634372
  H      -3.389339      3.672071      8.321370
  H      -4.276537      2.986355      6.963177
  H      -3.404949      5.902524      6.942213
  H      -4.916854      5.329744      7.684254
  H      -8.225129      6.904452      2.987233
  H      -6.249261      5.918150     -1.017979
  H      -4.031772      4.958166     -1.680947
  H      -2.326390      4.378340      0.065200
  H      -2.785716      4.761539      2.455760
  H      -2.218747     -0.922458      4.500019
  H      -0.620625     -1.253250      3.831311
  H      -2.083593     -1.381913      2.020163
  H      -1.115641      0.113588      1.808921
  H      -7.572599      3.432295      3.398212
  H      -7.924738      2.885698     -1.084392
  H      -6.433121      2.032967     -2.890880
  H      -4.198361      1.111971     -2.295365
  H      -3.469381      0.962239      0.033923
  H      -4.381967     -0.325569      5.722728
  H      -3.554145     -1.425764      6.848912
  H      -5.656654     -0.944862      7.834031
  H      -4.496295      0.069039      8.759133
  H      -7.454885      5.315240      7.888786
  H     -10.655707      5.005456      4.608508
  H     -11.444669      3.196640      3.071084
  H     -10.416788      0.921208      3.187181
  H      -8.617251      0.422404      4.803080
  N      -1.438582      3.314832      4.086751
  H      -1.546683      4.315181      4.209634
  H      -1.006351      3.106227      3.188894
98
Coordinates from ORCA-job orca E -6652.235297414993
  N      -2.270389      3.512819      6.557579
  Mo     -2.133693      1.928981      5.400115
  N      -2.758845      0.548140      6.722889
  C      -1.807145      0.202949      7.775609
  C      -0.841259      1.348383      8.027918
  N      -0.335378      1.892235      6.730533
  C       0.111764      3.307677      6.858281
  C      -1.107936      4.190320      7.122159
  C       0.744658      1.027495      6.167414
  C       0.539752      0.944692      4.653539
  N      -0.875313      0.753127      4.438460
  H      -0.950016      5.206950      6.676541
  H      -1.262345      4.346395      8.224759
  H       0.565682      3.568702      5.914858
  H       0.852650      3.396199      7.647937
  H       1.132324      0.119323      4.228096
  H       0.877134      1.882247      4.176618
  H       0.634755      0.024970      6.601550
  H       1.731586      1.424761      6.453134
  H      -2.314199     -0.031737      8.726219
  H      -1.258085     -0.716917      7.491785
  H      -1.362780      2.159387      8.546766
  H       0.006387      1.029400      8.653582
  C      -3.542926      3.753751      7.218106
  C      -4.134394      5.133801      6.929933
  O      -4.828545      5.164703      5.657264
  C      -4.192133      5.665607      4.594790
  O      -3.028268      5.993463      4.566570
  C      -5.139905      5.833526      3.431440
  N      -6.360672      6.302633      3.740724
  C      -7.198299      6.570531      2.699158
  N      -6.939073      6.407584      1.412443
  C      -5.711946      5.892323      1.087594
  C      -5.417078      5.649509     -0.269723
  C      -4.208456      5.085350     -0.623256
  C      -3.254740      4.761999      0.371530
  C      -3.512175      5.015467      1.707379
  C      -4.737280      5.578974      2.092954
  C      -1.389926     -0.479980      3.868674
  C      -1.879126     -0.363698      2.425978
  O      -3.122848      0.349313      2.095510
  C      -3.810869      1.179497      2.861567
  O      -3.537950      1.408861      4.070738
  C      -5.007789      1.805749      2.252592
  N      -5.797755      2.399345      3.157118
  C      -6.939131      2.975699      2.713321
  N      -7.404598      2.981331      1.476677
  C      -6.599034      2.423447      0.531085
  C      -7.032480      2.483427     -0.811666
  C      -6.228122      1.995980     -1.828050
  C      -4.961121      1.432455     -1.531797
  C      -4.517267      1.342283     -0.229486
  C      -5.323967      1.818719      0.846686
  C      -3.893169     -0.365151      6.679654
  C      -4.947076     -0.104625      7.755498
  O      -5.681308      1.113594      7.482303
  C      -6.819613      0.955132      6.758633
  O      -7.203914     -0.114781      6.332232
  C      -7.546134      2.268583      6.566687
  N      -7.143988      3.282381      7.331397
  C      -7.810304      4.459039      7.203831
  N      -8.815238      4.722286      6.377512
  C      -9.224676      3.702556      5.565227
  C     -10.268418      3.956859      4.629337
  C     -10.694762      2.962102      3.774961
  C     -10.103065      1.677351      3.830552
  C      -9.088835      1.391823      4.738921
  C      -8.618172      2.397662      5.625928
  H      -3.423808      3.662555      8.323613
  H      -4.287487      2.991118      6.915354
  H      -3.368362      5.927749      6.953342
  H      -4.915855      5.342144      7.678836
  H      -8.197058      6.989234      2.985761
  H      -6.173260      5.890880     -1.009005
  H      -3.982913      4.869255     -1.675496
  H      -2.298212      4.290127      0.064169
  H      -2.779035      4.754746      2.464997
  H      -2.176612     -0.917537      4.505360
  H      -0.579890     -1.232019      3.821861
  H      -2.074283     -1.367581      2.031327
  H      -1.112935      0.116575      1.804738
  H      -7.547280      3.475822      3.455824
  H      -8.003932      2.951504     -1.005390
  H      -6.557950      2.056527     -2.863284
  H      -4.323085      1.064202     -2.347392
  H      -3.538033      0.908458     -0.032160
  H      -4.380973     -0.298736      5.697985
  H      -3.546406     -1.408423      6.808267
  H      -5.649247     -0.948349      7.804930
  H      -4.490711      0.055965      8.740536
  H      -7.471962      5.274372      7.857952
  H     -10.702132      4.956567      4.611527
  H     -11.488897      3.161890      3.051078
  H     -10.449311      0.902286      3.143094
  H      -8.636866      0.403934      4.771384
  N      -1.384340      3.328644      4.090944
  H      -1.493409      4.350183      4.217344
  H      -0.927863      3.142958      3.211039
98
Coordinates from ORCA-job orca E -6652.233739205767
  N      -2.278379      3.525533      6.564448
  Mo     -2.152335      1.937052      5.413404
  N      -2.768658      0.554394      6.736736
  C      -1.807770      0.211821      7.782778
  C      -0.840104      1.362010      8.025015
  N      -0.340716      1.902196      6.722046
  C       0.116671      3.315703      6.835811
  C      -1.116366      4.197186      7.098123
  C       0.730414      1.033545      6.151011
  C       0.517792      0.950225      4.645199
  N      -0.895979      0.764086      4.446945
  H      -0.971681      5.176639      6.639882
  H      -1.263467      4.368754      8.169216
  H       0.578185      3.570209      5.858429
  H       0.891036      3.414765      7.638291
  H       1.105346      0.124040      4.218076
  H       0.849077      1.885287      4.166437
  H       0.620656      0.034030      6.586449
  H       1.716683      1.426182      6.427233
  H      -2.303889     -0.024795      8.741159
  H      -1.259459     -0.708829      7.492573
  H      -1.358765      2.175076      8.547709
  H       0.013956      1.045376      8.647528
  C      -3.539041      3.776941      7.230104
  C      -4.122051      5.154884      6.928614
  O      -4.812864      5.181525      5.653842
  C      -4.164472      5.674681      4.585799
  O      -2.979101      5.990454      4.561619
  C      -5.105962      5.848588      3.426842
  N      -6.287206      6.332326      3.743153
  C      -7.118642      6.610873      2.711507
  N      -6.873374      6.442781      1.415657
  C      -5.670960      5.912408      1.082702
  C      -5.377827      5.667890     -0.282460
  C      -4.183056      5.087128     -0.639932
  C      -3.234903      4.739963      0.341003
  C      -3.482352      4.980936      1.681340
  C      -4.706009      5.576732      2.079765
  C      -1.420779     -0.462536      3.878288
  C      -1.910519     -0.342536      2.440443
  O      -3.164633      0.366711      2.109690
  C      -3.851082      1.197411      2.883033
  O      -3.569934      1.429286      4.103855
  C      -5.032218      1.829832      2.266071
  N      -5.828705      2.433853      3.166036
  C      -6.952074      3.009618      2.706253
  N      -7.399820      3.001727      1.443660
  C      -6.585585      2.435063      0.494507
  C      -6.996268      2.474024     -0.877298
  C      -6.172346      1.986943     -1.868650
  C      -4.917757      1.443349     -1.529838
  C      -4.500622      1.364308     -0.206263
  C      -5.324094      1.839868      0.848561
  C      -3.894238     -0.368710      6.699006
  C      -4.954124     -0.106997      7.767559
  O      -5.697191      1.099496      7.482578
  C      -6.820717      0.914265      6.756829
  O      -7.174624     -0.180206      6.340936
  C      -7.561393      2.209695      6.555605
  N      -7.141979      3.203111      7.294552
  C      -7.793417      4.371599      7.167253
  N      -8.795345      4.651364      6.375730
  C      -9.232017      3.650436      5.587290
  C     -10.284610      3.919744      4.687362
  C     -10.752286      2.932423      3.850934
  C     -10.190298      1.649120      3.885074
  C      -9.162372      1.350742      4.748929
  C      -8.648292      2.346187      5.631775
  H      -3.411625      3.696264      8.332681
  H      -4.284084      3.017737      6.943705
  H      -3.350445      5.949855      6.948526
  H      -4.901230      5.371064      7.679163
  H      -8.095590      7.010125      2.986632
  H      -6.135517      5.937198     -1.017247
  H      -3.972495      4.892257     -1.683163
  H      -2.303899      4.279858      0.041582
  H      -2.756793      4.705679      2.440991
  H      -2.208743     -0.889498      4.517273
  H      -0.615784     -1.223670      3.830053
  H      -2.094870     -1.347814      2.048141
  H      -1.148754      0.146041      1.820870
  H      -7.559092      3.526728      3.451489
  H      -7.954484      2.924946     -1.103141
  H      -6.478078      2.030420     -2.914985
  H      -4.266682      1.079823     -2.319976
  H      -3.533220      0.942364      0.018523
  H      -4.379467     -0.318113      5.713449
  H      -3.538340     -1.410691      6.838803
  H      -5.649671     -0.953431      7.823243
  H      -4.503024      0.067765      8.751456
  H      -7.438732      5.173011      7.796221
  H     -10.695351      4.920392      4.682053
  H     -11.560878      3.141654      3.152331
  H     -10.570459      0.881500      3.210550
  H      -8.735724      0.363026      4.764479
  N      -1.417808      3.345290      4.101627
  H      -1.533097      4.355411      4.235468
  H      -0.960494      3.145028      3.188798
98
Coordinates from ORCA-job orca E -6652.237305725202
  N      -2.279466      3.510746      6.553766
  Mo     -2.144314      1.928457      5.394685
  N      -2.768198      0.543357      6.714961
  C      -1.816905      0.196700      7.770528
  C      -0.853056      1.346704      8.026698
  N      -0.342627      1.891482      6.728820
  C       0.108018      3.308997      6.851930
  C      -1.119604      4.183927      7.109948
  C       0.735870      1.025042      6.166104
  C       0.535393      0.945637      4.651738
  N      -0.880851      0.759294      4.436344
  H      -0.968312      5.183988      6.667248
  H      -1.273134      4.339827      8.193872
  H       0.570385      3.577367      5.890493
  H       0.861752      3.404349      7.651680
  H       1.125233      0.120097      4.224025
  H       0.875908      1.883222      4.177260
  H       0.620285      0.022180      6.599126
  H       1.724156      1.419475      6.454417
  H      -2.325655     -0.043793      8.721449
  H      -1.264795     -0.721632      7.481652
  H      -1.378592      2.155799      8.545672
  H      -0.004742      1.028414      8.653331
  C      -3.543618      3.748382      7.225082
  C      -4.145009      5.125091      6.938885
  O      -4.844150      5.151124      5.674621
  C      -4.201984      5.678628      4.604378
  O      -3.025747      6.034816      4.576500
  C      -5.146587      5.840071      3.436981
  N      -6.337683      6.286816      3.740258
  C      -7.173303      6.550902      2.706241
  N      -6.938130      6.399195      1.426468
  C      -5.720070      5.890504      1.095562
  C      -5.417961      5.635758     -0.273565
  C      -4.211203      5.095199     -0.621248
  C      -3.250550      4.771304      0.365538
  C      -3.499368      5.005378      1.696190
  C      -4.743511      5.582818      2.096389
  C      -1.399211     -0.468036      3.859851
  C      -1.864996     -0.344450      2.414771
  O      -3.113509      0.356091      2.087116
  C      -3.813091      1.178029      2.848834
  O      -3.549910      1.406009      4.054290
  C      -5.009788      1.789935      2.236750
  N      -5.810915      2.370775      3.132198
  C      -6.950437      2.936502      2.683889
  N      -7.401405      2.946940      1.448703
  C      -6.584533      2.397058      0.507190
  C      -7.009238      2.448389     -0.842492
  C      -6.189584      1.975963     -1.840410
  C      -4.915372      1.443518     -1.521163
  C      -4.480711      1.357014     -0.213476
  C      -5.307417      1.810458      0.839477
  C      -3.903978     -0.366945      6.668876
  C      -4.958183     -0.104675      7.743176
  O      -5.682416      1.119162      7.471230
  C      -6.809370      0.971344      6.735997
  O      -7.184678     -0.104397      6.291936
  C      -7.542874      2.283139      6.562388
  N      -7.138805      3.298798      7.324201
  C      -7.805584      4.476053      7.200208
  N      -8.806012      4.745335      6.385495
  C      -9.220058      3.724313      5.578941
  C     -10.265609      3.983034      4.658958
  C     -10.709102      2.977085      3.834187
  C     -10.127154      1.680139      3.901915
  C      -9.108217      1.395251      4.775554
  C      -8.620348      2.410265      5.637584
  H      -3.409347      3.661796      8.321258
  H      -4.284681      2.989887      6.939202
  H      -3.387608      5.916534      6.952872
  H      -4.916403      5.335098      7.685778
  H      -8.157051      6.946075      2.988184
  H      -6.180002      5.873114     -1.017619
  H      -3.990566      4.891982     -1.670801
  H      -2.302251      4.323931      0.064652
  H      -2.761950      4.740339      2.452934
  H      -2.196464     -0.901792      4.484830
  H      -0.593769     -1.221798      3.822012
  H      -2.040532     -1.350898      2.000995
  H      -1.093799      0.157249      1.811494
  H      -7.562686      3.454254      3.443253
  H      -7.986553      2.894262     -1.049845
  H      -6.514205      2.024874     -2.882741
  H      -4.263294      1.092529     -2.320114
  H      -3.495457      0.941036     -0.000429
  H      -4.388970     -0.293463      5.685295
  H      -3.561584     -1.413291      6.793495
  H      -5.663745     -0.943323      7.788793
  H      -4.504605      0.052493      8.730505
  H      -7.469234      5.288899      7.855795
  H     -10.692412      4.992269      4.635697
  H     -11.510950      3.176350      3.123339
  H     -10.488434      0.895190      3.242917
  H      -8.665897      0.397302      4.816076
  N      -1.396348      3.335965      4.095736
  H      -1.500130      4.337068      4.225021
  H      -0.935781      3.136353      3.204619
98
Coordinates from ORCA-job orca E -6652.234770623400
  N      -2.267676      3.514677      6.568398
  Mo     -2.136429      1.933989      5.404760
  N      -2.759555      0.545857      6.720850
  C      -1.806765      0.192913      7.771387
  C      -0.839428      1.338180      8.028871
  N      -0.332579      1.887373      6.732713
  C       0.120843      3.303534      6.865036
  C      -1.105160      4.185823      7.121221
  C       0.745338      1.020576      6.164879
  C       0.537849      0.945088      4.649311
  N      -0.879065      0.760504      4.434816
  H      -0.948300      5.189033      6.669643
  H      -1.260969      4.349849      8.208448
  H       0.581888      3.566737      5.918374
  H       0.864037      3.391781      7.662209
  H       1.127115      0.117722      4.219481
  H       0.878901      1.883929      4.174808
  H       0.634662      0.015667      6.595102
  H       1.733544      1.414005      6.450415
  H      -2.312014     -0.049187      8.722995
  H      -1.257945     -0.726371      7.479830
  H      -1.360755      2.148510      8.551881
  H       0.007309      1.015290      8.654422
  C      -3.534626      3.762002      7.227976
  C      -4.138642      5.134133      6.929034
  O      -4.837119      5.156974      5.669073
  C      -4.205048      5.653003      4.610385
  O      -3.041392      5.972583      4.582762
  C      -5.158746      5.831096      3.443430
  N      -6.387696      6.309934      3.744805
  C      -7.222280      6.575406      2.693586
  N      -6.962683      6.405101      1.405408
  C      -5.733046      5.890883      1.092631
  C      -5.438228      5.649704     -0.261382
  C      -4.215041      5.068113     -0.607178
  C      -3.263211      4.746210      0.402547
  C      -3.523779      5.002670      1.734243
  C      -4.752393      5.570604      2.105870
  C      -1.398093     -0.465357      3.850562
  C      -1.888146     -0.327220      2.408420
  O      -3.148997      0.373394      2.095909
  C      -3.831091      1.206011      2.868995
  O      -3.552492      1.439168      4.074728
  C      -5.026759      1.826387      2.263261
  N      -5.816814      2.424288      3.158743
  C      -6.946537      2.979050      2.696129
  N      -7.402170      2.961440      1.450732
  C      -6.594688      2.403055      0.520646
  C      -7.013578      2.441594     -0.828211
  C      -6.207338      1.951544     -1.827964
  C      -4.954077      1.403507     -1.512611
  C      -4.523567      1.334762     -0.203882
  C      -5.332824      1.817216      0.856398
  C      -3.891505     -0.369579      6.668814
  C      -4.947716     -0.111604      7.742325
  O      -5.683969      1.106481      7.468772
  C      -6.828429      0.955474      6.750564
  O      -7.229069     -0.110827      6.324613
  C      -7.542385      2.272306      6.562935
  N      -7.131933      3.289783      7.326298
  C      -7.788222      4.471021      7.205002
  N      -8.792651      4.735911      6.391268
  C      -9.207306      3.715021      5.576333
  C     -10.243335      3.973955      4.639534
  C     -10.667021      2.983276      3.773038
  C     -10.080240      1.696543      3.822701
  C      -9.076686      1.406584      4.734445
  C      -8.608536      2.407363      5.627654
  H      -3.406072      3.683546      8.323157
  H      -4.275055      3.000792      6.942617
  H      -3.384762      5.918393      6.938878
  H      -4.913402      5.348791      7.668497
  H      -8.190918      6.951188      2.952833
  H      -6.198602      5.898126     -1.009819
  H      -3.986004      4.853587     -1.658200
  H      -2.317311      4.290245      0.115526
  H      -2.794665      4.746038      2.505096
  H      -2.185354     -0.908621      4.483490
  H      -0.590631     -1.220904      3.793133
  H      -2.063983     -1.332309      1.994000
  H      -1.126347      0.184227      1.791301
  H      -7.559593      3.474087      3.422449
  H      -7.976205      2.898128     -1.038785
  H      -6.527316      1.997039     -2.869081
  H      -4.312952      1.032194     -2.317449
  H      -3.551202      0.915272      0.010737
  H      -4.377268     -0.300928      5.685812
  H      -3.544372     -1.413198      6.794642
  H      -5.647006     -0.958999      7.790650
  H      -4.490816      0.050427      8.727947
  H      -7.442202      5.285982      7.859278
  H     -10.672362      4.975575      4.623136
  H     -11.453860      3.187193      3.038339
  H     -10.422510      0.925168      3.118557
  H      -8.627053      0.417928      4.759438
  N      -1.386292      3.344959      4.105238
  H      -1.499079      4.350787      4.233136
  H      -0.930889      3.168855      3.229657
98
Coordinates from ORCA-job orca E -6652.238094687869
  N      -2.265887      3.517841      6.568678
  Mo     -2.128498      1.940067      5.407706
  N      -2.758812      0.552227      6.720495
  C      -1.807580      0.202218      7.772648
  C      -0.842105      1.349100      8.031769
  N      -0.329617      1.896617      6.738255
  C       0.123479      3.310888      6.867926
  C      -1.107372      4.191045      7.121788
  C       0.747231      1.030678      6.172165
  C       0.546783      0.954851      4.658981
  N      -0.868270      0.770264      4.444745
  H      -0.954154      5.185993      6.669569
  H      -1.265495      4.355983      8.203476
  H       0.589633      3.572310      5.911735
  H       0.875718      3.401848      7.672047
  H       1.136548      0.128786      4.232363
  H       0.887698      1.892887      4.186927
  H       0.633262      0.027457      6.602325
  H       1.734184      1.423342      6.460515
  H      -2.313628     -0.039888      8.723575
  H      -1.257137     -0.715366      7.482921
  H      -1.365375      2.159095      8.552723
  H       0.003404      1.028231      8.661137
  C      -3.537732      3.758940      7.225305
  C      -4.138292      5.131403      6.928294
  O      -4.825102      5.154690      5.652062
  C      -4.181165      5.661999      4.589235
  O      -3.014217      6.001823      4.566089
  C      -5.120548      5.818302      3.422252
  N      -6.332641      6.287356      3.726544
  C      -7.166256      6.554232      2.687186
  N      -6.910754      6.392243      1.404906
  C      -5.684313      5.871120      1.080301
  C      -5.381427      5.623022     -0.278024
  C      -4.168929      5.058130     -0.627726
  C      -3.217277      4.733469      0.364749
  C      -3.476452      4.979431      1.695591
  C      -4.711388      5.554430      2.083443
  C      -1.389956     -0.453374      3.858398
  C      -1.869740     -0.318567      2.417083
  O      -3.133116      0.365627      2.093038
  C      -3.821549      1.197387      2.862447
  O      -3.537650      1.441916      4.077324
  C      -5.021678      1.809195      2.252946
  N      -5.816603      2.394020      3.151898
  C      -6.958123      2.956361      2.702728
  N      -7.418035      2.962405      1.467034
  C      -6.608691      2.413063      0.523445
  C      -7.039711      2.467816     -0.822872
  C      -6.227668      1.993284     -1.827896
  C      -4.958201      1.445919     -1.520492
  C      -4.519606      1.355691     -0.219407
  C      -5.332912      1.820645      0.847993
  C      -3.890519     -0.364009      6.663804
  C      -4.954920     -0.110576      7.729688
  O      -5.695591      1.104637      7.457237
  C      -6.828511      0.949678      6.732841
  O      -7.202447     -0.116614      6.298940
  C      -7.557851      2.259259      6.550177
  N      -7.141009      3.266604      7.306345
  C      -7.803636      4.444470      7.186928
  N      -8.817669      4.715362      6.381949
  C      -9.245305      3.701521      5.580912
  C     -10.303730      3.962693      4.675941
  C     -10.754837      2.970816      3.837524
  C     -10.171015      1.684742      3.875110
  C      -9.140746      1.393695      4.748899
  C      -8.645048      2.394447      5.626722
  H      -3.417813      3.677063      8.327636
  H      -4.275316      2.992562      6.930339
  H      -3.378402      5.931177      6.954038
  H      -4.925475      5.335400      7.672555
  H      -8.155040      6.962451      2.964702
  H      -6.138600      5.870384     -1.017031
  H      -3.944972      4.853154     -1.671981
  H      -2.269499      4.278063      0.067561
  H      -2.748006      4.715922      2.456453
  H      -2.183107     -0.888567      4.486455
  H      -0.585089     -1.212719      3.809302
  H      -2.033920     -1.316947      2.002196
  H      -1.113396      0.194999      1.812977
  H      -7.567911      3.462979      3.453331
  H      -8.013745      2.921345     -1.025911
  H      -6.554283      2.049022     -2.864709
  H      -4.314671      1.087470     -2.327357
  H      -3.538534      0.932403     -0.015295
  H      -4.369931     -0.297112      5.676916
  H      -3.542096     -1.408342      6.791978
  H      -5.652195     -0.957835      7.771412
  H      -4.506290      0.050686      8.717913
  H      -7.453633      5.254679      7.832519
  H     -10.730110      4.964099      4.670104
  H     -11.562876      3.174527      3.137353
  H     -10.536992      0.912076      3.198102
  H      -8.697450      0.404114      4.769034
  N      -1.376483      3.354610      4.112281
  H      -1.492127      4.367519      4.242814
  H      -0.922822      3.137651      3.206355
98
Coordinates from ORCA-job orca E -6652.234175010607
  N      -2.292500      3.524112      6.563972
  Mo     -2.146008      1.952472      5.386119
  N      -2.779409      0.549786      6.685408
  C      -1.835037      0.191122      7.742874
  C      -0.875669      1.339426      8.020940
  N      -0.357801      1.902025      6.732786
  C       0.090900      3.316443      6.882200
  C      -1.135598      4.192619      7.135836
  C       0.727872      1.043208      6.170546
  C       0.539764      0.977376      4.655526
  N      -0.873086      0.793888      4.425804
  H      -0.976579      5.197104      6.703198
  H      -1.300723      4.340418      8.221858
  H       0.567752      3.597797      5.936983
  H       0.826250      3.397175      7.689862
  H       1.132628      0.155697      4.225707
  H       0.883048      1.917630      4.192086
  H       0.610413      0.036176      6.591061
  H       1.711214      1.435626      6.470916
  H      -2.349478     -0.062003      8.686961
  H      -1.279464     -0.723250      7.446182
  H      -1.407034      2.140445      8.546130
  H      -0.029912      1.015183      8.649566
  C      -3.561029      3.761269      7.226561
  C      -4.148998      5.142518      6.933817
  O      -4.838803      5.170757      5.665580
  C      -4.180573      5.688117      4.598937
  O      -2.991863      6.028618      4.588545
  C      -5.112733      5.856895      3.418980
  N      -6.287822      6.325641      3.702750
  C      -7.107026      6.589057      2.651810
  N      -6.855985      6.404425      1.363823
  C      -5.651612      5.872245      1.057732
  C      -5.338136      5.581221     -0.311326
  C      -4.151556      5.016840     -0.628440
  C      -3.209838      4.689674      0.378188
  C      -3.466097      4.955318      1.709265
  C      -4.700230      5.567949      2.083064
  C      -1.385214     -0.425051      3.833693
  C      -1.851154     -0.279230      2.390563
  O      -3.123480      0.397035      2.076288
  C      -3.818775      1.218687      2.840813
  O      -3.540087      1.454597      4.035227
  C      -5.025510      1.822451      2.243901
  N      -5.813984      2.421206      3.154245
  C      -6.953662      2.989352      2.718829
  N      -7.419502      2.977410      1.471459
  C      -6.615526      2.405927      0.511427
  C      -7.049142      2.435930     -0.851398
  C      -6.240332      1.944755     -1.856201
  C      -4.970472      1.415697     -1.533962
  C      -4.525694      1.352858     -0.213021
  C      -5.339633      1.824017      0.843832
  C      -3.908020     -0.368295      6.628819
  C      -4.955379     -0.130018      7.717727
  O      -5.679618      1.094789      7.469803
  C      -6.812046      0.935886      6.745342
  O      -7.185497     -0.154472      6.307685
  C      -7.554086      2.243086      6.585010
  N      -7.134953      3.243881      7.338507
  C      -7.793113      4.417108      7.226553
  N      -8.796864      4.699645      6.431241
  C      -9.230230      3.693456      5.628222
  C     -10.280723      3.966968      4.714593
  C     -10.741993      2.973276      3.878283
  C     -10.175184      1.676886      3.930192
  C      -9.151064      1.377474      4.797280
  C      -8.642780      2.380640      5.670762
  H      -3.435347      3.670487      8.325341
  H      -4.303144      3.006416      6.932055
  H      -3.385990      5.926070      6.949345
  H      -4.917826      5.362688      7.674034
  H      -8.087300      6.993575      2.909359
  H      -6.084165      5.818047     -1.074519
  H      -3.926631      4.787018     -1.674583
  H      -2.264958      4.207197      0.095160
  H      -2.742397      4.685597      2.483858
  H      -2.180601     -0.872679      4.452834
  H      -0.576378     -1.173629      3.784895
  H      -2.000204     -1.285343      1.954284
  H      -1.087230      0.256486      1.800435
  H      -7.548351      3.526557      3.486323
  H      -8.017946      2.881276     -1.059193
  H      -6.569357      1.977282     -2.902731
  H      -4.328179      1.053555     -2.332529
  H      -3.546240      0.941729      0.000655
  H      -4.399944     -0.281034      5.649887
  H      -3.557687     -1.414979      6.733912
  H      -5.660101     -0.969971      7.755562
  H      -4.496093      0.010971      8.704462
  H      -7.440402      5.219975      7.870982
  H     -10.696317      4.976348      4.701924
  H     -11.548592      3.184113      3.170400
  H     -10.550778      0.902576      3.264786
  H      -8.718107      0.380290      4.823703
  N      -1.371551      3.371019      4.114574
  H      -1.472891      4.375184      4.255492
  H      -0.880158      3.224219      3.255169
98
Coordinates from ORCA-job orca E -6652.239376339284
  N      -2.283046      3.514395      6.557494
  Mo     -2.139798      1.935470      5.394120
  N      -2.767786      0.544913      6.706001
  C      -1.817582      0.193503      7.759949
  C      -0.857060      1.343774      8.024275
  N      -0.343619      1.896434      6.731653
  C       0.104723      3.312559      6.866753
  C      -1.126582      4.188238      7.117829
  C       0.739202      1.034880      6.169096
  C       0.543095      0.959212      4.655175
  N      -0.870518      0.769743      4.435564
  H      -0.972498      5.187402      6.673316
  H      -1.288785      4.346275      8.200427
  H       0.576620      3.581988      5.915056
  H       0.848183      3.402858      7.674975
  H       1.136836      0.135309      4.228667
  H       0.882154      1.898597      4.184100
  H       0.628101      0.030457      6.598107
  H       1.723818      1.431668      6.460093
  H      -2.325555     -0.053403      8.709225
  H      -1.263138     -0.722513      7.467327
  H      -1.385459      2.150354      8.545405
  H      -0.011161      1.024089      8.654013
  C      -3.551534      3.749555      7.221178
  C      -4.153393      5.124976      6.934416
  O      -4.849754      5.154159      5.667058
  C      -4.216483      5.688552      4.607963
  O      -3.052170      6.055547      4.591069
  C      -5.160128      5.838608      3.437723
  N      -6.371819      6.285709      3.735431
  C      -7.206182      6.534308      2.690947
  N      -6.951090      6.365865      1.407205
  C      -5.721775      5.866753      1.090098
  C      -5.414332      5.608375     -0.270410
  C      -4.193802      5.069413     -0.610085
  C      -3.236825      4.766915      0.388910
  C      -3.500599      5.014410      1.719238
  C      -4.746174      5.575630      2.100323
  C      -1.381495     -0.454942      3.847152
  C      -1.860282     -0.317449      2.405684
  O      -3.136241      0.345808      2.092746
  C      -3.829208      1.174982      2.856552
  O      -3.545135      1.428165      4.058996
  C      -5.032520      1.776949      2.246297
  N      -5.833657      2.363814      3.142463
  C      -6.969471      2.926202      2.686420
  N      -7.417493      2.929412      1.441419
  C      -6.601947      2.373444      0.502136
  C      -7.019405      2.421198     -0.852438
  C      -6.200611      1.940140     -1.849615
  C      -4.936808      1.397041     -1.525936
  C      -4.509580      1.315835     -0.214097
  C      -5.332525      1.782958      0.841471
  C      -3.899679     -0.370091      6.649960
  C      -4.955118     -0.125892      7.727735
  O      -5.684021      1.098792      7.474207
  C      -6.810413      0.959940      6.733718
  O      -7.185670     -0.104017      6.271854
  C      -7.538126      2.274077      6.576786
  N      -7.128415      3.267635      7.355409
  C      -7.784071      4.448793      7.249517
  N      -8.778776      4.740028      6.435206
  C      -9.198671      3.741379      5.609440
  C     -10.233790      4.025261      4.683422
  C     -10.678361      3.045404      3.823968
  C     -10.111059      1.749737      3.863650
  C      -9.101527      1.439225      4.750565
  C      -8.611234      2.427872      5.645714
  H      -3.423737      3.660965      8.319782
  H      -4.289956      2.987288      6.927916
  H      -3.395235      5.918819      6.953513
  H      -4.929028      5.330998      7.681965
  H      -8.196359      6.914099      2.959229
  H      -6.175038      5.834920     -1.018195
  H      -3.965159      4.857523     -1.655792
  H      -2.281666      4.325100      0.098223
  H      -2.767335      4.767080      2.485370
  H      -2.170737     -0.902108      4.472718
  H      -0.569384     -1.203486      3.795187
  H      -2.005206     -1.319639      1.978462
  H      -1.110656      0.219273      1.806551
  H      -7.582961      3.435120      3.433993
  H      -7.988549      2.872620     -1.065618
  H      -6.518030      1.988294     -2.892591
  H      -4.286542      1.037183     -2.324574
  H      -3.532149      0.896229      0.003001
  H      -4.386958     -0.289268      5.668050
  H      -3.552135     -1.416294      6.762642
  H      -5.658245     -0.968235      7.761131
  H      -4.501706      0.017878      8.716865
  H      -7.441739      5.245420      7.916035
  H     -10.649718      5.033136      4.678940
  H     -11.469936      3.265615      3.106061
  H     -10.473439      0.985922      3.174226
  H      -8.668033      0.443255      4.769272
  N      -1.383228      3.348390      4.101792
  H      -1.492053      4.355856      4.234035
  H      -0.893198      3.159377      3.225126
98
Coordinates from ORCA-job orca E -6652.238314451291
  N      -2.262467      3.541231      6.581970
  Mo     -2.134554      1.977267      5.398221
  N      -2.769184      0.572750      6.692167
  C      -1.817687      0.199745      7.737488
  C      -0.850621      1.340032      8.017205
  N      -0.334928      1.906423      6.732076
  C       0.124087      3.317270      6.886937
  C      -1.100616      4.198967      7.150151
  C       0.740294      1.045265      6.154722
  C       0.539428      0.990720      4.640109
  N      -0.876261      0.813678      4.422207
  H      -0.938513      5.202389      6.717654
  H      -1.261335      4.344795      8.234593
  H       0.598335      3.595632      5.939388
  H       0.868006      3.391016      7.696965
  H       1.126251      0.167936      4.201700
  H       0.884589      1.933815      4.180214
  H       0.624695      0.035962      6.571273
  H       1.728692      1.432197      6.447351
  H      -2.323736     -0.060511      8.684180
  H      -1.268496     -0.713848      7.428187
  H      -1.373589      2.142789      8.549654
  H      -0.006751      1.006271      8.642054
  C      -3.532919      3.788373      7.237749
  C      -4.115862      5.167513      6.936075
  O      -4.794040      5.189367      5.658419
  C      -4.121252      5.659446      4.594457
  O      -2.938006      5.950180      4.578744
  C      -5.041882      5.833839      3.409709
  N      -6.224534      6.375030      3.678434
  C      -7.025087      6.656898      2.616077
  N      -6.763641      6.445088      1.342252
  C      -5.566488      5.853165      1.055145
  C      -5.253199      5.556722     -0.293678
  C      -4.064001      4.929406     -0.604200
  C      -3.148396      4.576532      0.416484
  C      -3.418734      4.862482      1.736671
  C      -4.628975      5.512186      2.085939
  C      -1.396688     -0.401339      3.820519
  C      -1.884533     -0.244990      2.383830
  O      -3.163596      0.416657      2.089032
  C      -3.840830      1.254456      2.857368
  O      -3.549091      1.502144      4.059804
  C      -5.034358      1.880452      2.250427
  N      -5.814620      2.490550      3.146860
  C      -6.937669      3.081664      2.693720
  N      -7.393147      3.093017      1.454473
  C      -6.600771      2.509742      0.516172
  C      -7.032418      2.554525     -0.831018
  C      -6.239023      2.039182     -1.830587
  C      -4.985488      1.465693     -1.516192
  C      -4.545849      1.386207     -0.211249
  C      -5.344512      1.886495      0.848255
  C      -3.899851     -0.343391      6.621079
  C      -4.958235     -0.115821      7.699382
  O      -5.715712      1.090642      7.441594
  C      -6.861191      0.914597      6.738984
  O      -7.243275     -0.168509      6.337574
  C      -7.602506      2.215996      6.544658
  N      -7.145047      3.261550      7.225589
  C      -7.805418      4.437057      7.076232
  N      -8.846318      4.675045      6.301144
  C      -9.318341      3.620259      5.577368
  C     -10.409678      3.841490      4.700217
  C     -10.914101      2.801742      3.952002
  C     -10.352635      1.506342      4.058312
  C      -9.288222      1.256290      4.899291
  C      -8.734610      2.307531      5.677377
  H      -3.415057      3.703008      8.337570
  H      -4.276737      3.032778      6.940438
  H      -3.346749      5.951049      6.955297
  H      -4.898705      5.390968      7.672514
  H      -7.988165      7.116957      2.861440
  H      -5.982027      5.826572     -1.057716
  H      -3.827530      4.693348     -1.642578
  H      -2.218675      4.071330      0.149509
  H      -2.715958      4.582406      2.518396
  H      -2.184533     -0.852298      4.445105
  H      -0.588390     -1.153042      3.754915
  H      -2.028630     -1.240128      1.943121
  H      -1.141533      0.302980      1.788087
  H      -7.535621      3.604395      3.441491
  H      -7.993474      3.028887     -1.037810
  H      -6.567937      2.084101     -2.869130
  H      -4.354699      1.077551     -2.318204
  H      -3.578119      0.939084     -0.000952
  H      -4.385164     -0.254871      5.639002
  H      -3.548359     -1.389147      6.723976
  H      -5.643623     -0.972694      7.737747
  H      -4.505715      0.041423      8.686877
  H      -7.421955      5.278288      7.663732
  H     -10.821017      4.850257      4.644187
  H     -11.748883      2.973266      3.271593
  H     -10.762882      0.694347      3.456294
  H      -8.858691      0.260266      4.968282
  N      -1.371456      3.404240      4.124284
  H      -1.469144      4.410292      4.274443
  H      -0.900805      3.219103      3.234528
98
Coordinates from ORCA-job orca E -6652.239438183298
  N      -2.256437      3.525163      6.557465
  Mo     -2.128292      1.944061      5.395766
  N      -2.769255      0.559852      6.708029
  C      -1.820667      0.197909      7.759803
  C      -0.852171      1.340289      8.026503
  N      -0.331991      1.888467      6.735069
  C       0.129251      3.300382      6.871505
  C      -1.094486      4.187643      7.119768
  C       0.743389      1.017674      6.172796
  C       0.546260      0.942324      4.659006
  N      -0.868908      0.764178      4.440359
  H      -0.929588      5.184996      6.675459
  H      -1.257570      4.346983      8.201693
  H       0.607133      3.564969      5.921549
  H       0.870756      3.383792      7.682761
  H       1.133039      0.112854      4.233488
  H       0.893684      1.878430      4.187088
  H       0.625580      0.014561      6.603160
  H       1.731421      1.407394      6.462140
  H      -2.328833     -0.049224      8.708892
  H      -1.272796     -0.720717      7.462974
  H      -1.375226      2.151132      8.546509
  H      -0.010538      1.013583      8.658255
  C      -3.524041      3.773418      7.218556
  C      -4.112247      5.153122      6.926097
  O      -4.803959      5.182919      5.655691
  C      -4.161559      5.703251      4.595931
  O      -2.994236      6.055718      4.579415
  C      -5.103444      5.867691      3.426452
  N      -6.306306      6.338529      3.725018
  C      -7.136857      6.601933      2.681332
  N      -6.885437      6.431551      1.398193
  C      -5.664663      5.911371      1.079978
  C      -5.360518      5.655190     -0.279795
  C      -4.148167      5.095421     -0.621401
  C      -3.195430      4.777192      0.376317
  C      -3.456149      5.025310      1.706794
  C      -4.694026      5.600199      2.089013
  C      -1.388514     -0.456530      3.850583
  C      -1.873911     -0.314364      2.411595
  O      -3.157972      0.334858      2.110586
  C      -3.835574      1.183545      2.866177
  O      -3.541996      1.451212      4.063075
  C      -5.032207      1.796153      2.252255
  N      -5.829310      2.390096      3.146140
  C      -6.954881      2.970321      2.686427
  N      -7.394870      2.989003      1.439938
  C      -6.584207      2.424381      0.503855
  C      -6.994819      2.486314     -0.850833
  C      -6.180774      1.994733     -1.846182
  C      -4.929343      1.424785     -1.520013
  C      -4.509842      1.328597     -0.208164
  C      -5.327412      1.808530      0.846362
  C      -3.904349     -0.351153      6.647671
  C      -4.962721     -0.104350      7.721811
  O      -5.705720      1.108686      7.454033
  C      -6.842171      0.942460      6.734634
  O      -7.221214     -0.137096      6.317373
  C      -7.574544      2.249041      6.539884
  N      -7.122070      3.284091      7.237563
  C      -7.774909      4.463231      7.092513
  N      -8.803824      4.715001      6.307840
  C      -9.271619      3.671389      5.566982
  C     -10.349864      3.908277      4.678082
  C     -10.848811      2.880254      3.909943
  C     -10.294990      1.581612      4.007733
  C      -9.243475      1.316339      4.859760
  C      -8.694698      2.355527      5.658257
  H      -3.399342      3.686516      8.317576
  H      -4.268980      3.017241      6.925708
  H      -3.346318      5.939633      6.943981
  H      -4.888878      5.369204      7.670602
  H      -8.118257      7.003397      2.950812
  H      -6.116889      5.897554     -1.026436
  H      -3.921797      4.884422     -1.667409
  H      -2.245391      4.326718      0.084194
  H      -2.725282      4.769350      2.471681
  H      -2.177584     -0.901317      4.478243
  H      -0.579870     -1.208492      3.794092
  H      -2.009809     -1.314252      1.978167
  H      -1.133325      0.234756      1.813202
  H      -7.566216      3.480988      3.432163
  H      -7.955510      2.955856     -1.065647
  H      -6.492941      2.053733     -2.889654
  H      -4.283039      1.054536     -2.317542
  H      -3.541767      0.888177      0.010412
  H      -4.388433     -0.270647      5.664284
  H      -3.559358     -1.397938      6.762573
  H      -5.657259     -0.953572      7.764493
  H      -4.511433      0.055163      8.709463
  H      -7.396436      5.295096      7.694395
  H     -10.755605      4.919249      4.628932
  H     -11.673707      3.063833      3.220240
  H     -10.701372      0.778880      3.390848
  H      -8.820143      0.317885      4.922374
  N      -1.357631      3.348916      4.102073
  H      -1.465992      4.356979      4.228760
  H      -0.886883      3.151690      3.217313
98
Coordinates from ORCA-job orca E -6652.230633464571
  N      -2.330599      3.509481      6.585381
  Mo     -2.144573      1.956377      5.394388
  N      -2.764073      0.533401      6.672142
  C      -1.816446      0.168421      7.723589
  C      -0.880045      1.330493      8.025130
  N      -0.361780      1.923823      6.751498
  C       0.056838      3.345603      6.922368
  C      -1.194249      4.193825      7.173118
  C       0.744665      1.097231      6.182671
  C       0.564748      1.048325      4.665909
  N      -0.842000      0.832580      4.429494
  H      -1.052957      5.203519      6.750287
  H      -1.373609      4.326864      8.255827
  H       0.538869      3.643082      5.983683
  H       0.785804      3.433417      7.744210
  H       1.180184      0.246191      4.228954
  H       0.888059      2.004137      4.217602
  H       0.652922      0.082291      6.590646
  H       1.717438      1.509944      6.490174
  H      -2.326506     -0.112992      8.662156
  H      -1.243612     -0.729401      7.410195
  H      -1.429963      2.114772      8.557998
  H      -0.035965      1.012216      8.658257
  C      -3.611023      3.704229      7.239589
  C      -4.249950      5.061102      6.948137
  O      -4.935369      5.060296      5.674217
  C      -4.312369      5.606042      4.614602
  O      -3.159783      6.011160      4.600629
  C      -5.246308      5.687780      3.429650
  N      -6.475648      6.089724      3.702334
  C      -7.307024      6.274727      2.642674
  N      -7.029323      6.087045      1.365611
  C      -5.776775      5.636334      1.074789
  C      -5.438074      5.366622     -0.276103
  C      -4.191450      4.876404     -0.588041
  C      -3.235913      4.637630      0.428752
  C      -3.529236      4.899488      1.750788
  C      -4.804233      5.410189      2.103776
  C      -1.317714     -0.387734      3.804362
  C      -1.799229     -0.223297      2.365653
  O      -3.112771      0.372621      2.077039
  C      -3.819370      1.186064      2.844376
  O      -3.532949      1.445352      4.042786
  C      -5.060688      1.731845      2.257149
  N      -5.892061      2.236945      3.176711
  C      -7.070838      2.726829      2.747374
  N      -7.529849      2.732178      1.504816
  C      -6.688317      2.256152      0.542768
  C      -7.125979      2.301161     -0.806902
  C      -6.291595      1.891407     -1.823067
  C      -4.992129      1.424549     -1.524308
  C      -4.542961      1.347414     -0.218454
  C      -5.378498      1.744316      0.855980
  C      -3.891068     -0.382637      6.578813
  C      -4.954882     -0.177210      7.655462
  O      -5.653839      1.074028      7.452511
  C      -6.731913      1.017866      6.633516
  O      -7.065271      0.013225      6.026425
  C      -7.453880      2.344317      6.581002
  N      -7.097909      3.235952      7.495500
  C      -7.754168      4.420310      7.495792
  N      -8.701217      4.808769      6.667881
  C      -9.066934      3.918539      5.705019
  C     -10.046142      4.315874      4.760848
  C     -10.430512      3.451336      3.760360
  C      -9.858385      2.160645      3.673629
  C      -8.903685      1.740890      4.575295
  C      -8.472305      2.611051      5.613266
  H      -3.490427      3.613670      8.338929
  H      -4.325314      2.923013      6.935984
  H      -3.515892      5.877051      6.970086
  H      -5.037599      5.245877      7.688236
  H      -8.314702      6.617869      2.889854
  H      -6.196664      5.545674     -1.039016
  H      -3.937755      4.658061     -1.626437
  H      -2.256221      4.238870      0.159301
  H      -2.794745      4.705722      2.531176
  H      -2.095753     -0.875592      4.413884
  H      -0.483701     -1.109916      3.734557
  H      -1.886996     -1.215942      1.901975
  H      -1.079873      0.376558      1.789022
  H      -7.712495      3.167540      3.514905
  H      -8.125339      2.689766     -0.999379
  H      -6.625510      1.936644     -2.861447
  H      -4.332069      1.119177     -2.336856
  H      -3.539621      0.984545     -0.021306
  H      -4.372977     -0.262682      5.598267
  H      -3.544878     -1.432937      6.651336
  H      -5.670360     -1.009473      7.636771
  H      -4.515473     -0.090783      8.657474
  H      -7.459426      5.127679      8.274465
  H     -10.467474      5.316666      4.856223
  H     -11.178515      3.759763      3.028022
  H     -10.175237      1.487674      2.875769
  H      -8.467237      0.749834      4.497432
  N      -1.401143      3.407209      4.136073
  H      -1.530423      4.409302      4.287127
  H      -0.919138      3.246039      3.252292
98
Coordinates from ORCA-job orca E -6652.239635271696
  N      -2.261908      3.526331      6.563461
  Mo     -2.126315      1.953447      5.391107
  N      -2.772799      0.559856      6.691532
  C      -1.827675      0.189785      7.743418
  C      -0.861625      1.329957      8.024118
  N      -0.336619      1.889091      6.739826
  C       0.122228      3.300224      6.890081
  C      -1.103474      4.184945      7.137387
  C       0.742524      1.024038      6.175429
  C       0.551807      0.958619      4.660239
  N      -0.862058      0.780080      4.434110
  H      -0.936278      5.185291      6.701198
  H      -1.273142      4.336264      8.219368
  H       0.606547      3.572493      5.945361
  H       0.858180      3.377923      7.706922
  H       1.141720      0.133151      4.231377
  H       0.899672      1.898596      4.196608
  H       0.624994      0.017814      6.598346
  H       1.728668      1.413407      6.471166
  H      -2.339047     -0.066386      8.688439
  H      -1.277951     -0.725647      7.440063
  H      -1.387390      2.136117      8.548704
  H      -0.022590      0.998330      8.656904
  C      -3.532942      3.767205      7.221429
  C      -4.125188      5.145799      6.929984
  O      -4.814115      5.177522      5.658080
  C      -4.168962      5.700582      4.601121
  O      -2.999039      6.046607      4.586536
  C      -5.102190      5.848846      3.422174
  N      -6.306503      6.322537      3.705158
  C      -7.129294      6.571016      2.651546
  N      -6.868624      6.380758      1.372376
  C      -5.645865      5.856950      1.070700
  C      -5.331268      5.581182     -0.283335
  C      -4.116594      5.017914     -0.607515
  C      -3.172001      4.712680      0.401854
  C      -3.443020      4.978953      1.727228
  C      -4.683048      5.560917      2.091615
  C      -1.378547     -0.434289      3.828248
  C      -1.864130     -0.275879      2.390178
  O      -3.158464      0.357921      2.098169
  C      -3.833099      1.206328      2.856560
  O      -3.536631      1.470900      4.052481
  C      -5.038423      1.813810      2.255772
  N      -5.834910      2.390201      3.162135
  C      -6.971221      2.960531      2.717892
  N      -7.422727      2.982603      1.474393
  C      -6.614210      2.433207      0.525903
  C      -7.039172      2.495573     -0.825326
  C      -6.230223      2.016057     -1.831002
  C      -4.969435      1.459271     -1.519471
  C      -4.535111      1.363823     -0.211593
  C      -5.346781      1.831162      0.852949
  C      -3.911268     -0.347751      6.635499
  C      -4.960016     -0.096196      7.717759
  O      -5.689477      1.126090      7.456963
  C      -6.818138      0.964451      6.723608
  O      -7.189374     -0.114213      6.295021
  C      -7.556853      2.267888      6.533409
  N      -7.114868      3.301225      7.238873
  C      -7.773686      4.476625      7.095803
  N      -8.802273      4.725129      6.310433
  C      -9.262939      3.682007      5.564942
  C     -10.342236      3.915952      4.676729
  C     -10.831630      2.889325      3.900495
  C     -10.267317      1.595076      3.990182
  C      -9.214409      1.333003      4.841496
  C      -8.674591      2.371357      5.647796
  H      -3.411263      3.678130      8.320669
  H      -4.274001      3.008667      6.924373
  H      -3.361045      5.933938      6.950460
  H      -4.903857      5.359142      7.673349
  H      -8.113529      6.972936      2.907689
  H      -6.081602      5.813353     -1.039551
  H      -3.882024      4.793392     -1.648955
  H      -2.219715      4.258146      0.123410
  H      -2.718196      4.733346      2.501578
  H      -2.167354     -0.888860      4.449477
  H      -0.567859     -1.183249      3.763715
  H      -1.985246     -1.270947      1.941076
  H      -1.130082      0.292948      1.801608
  H      -7.581411      3.458470      3.474445
  H      -8.006965      2.954439     -1.028561
  H      -6.553715      2.074821     -2.871340
  H      -4.327852      1.098431     -2.324751
  H      -3.560993      0.931938     -0.004176
  H      -4.403579     -0.267149      5.656185
  H      -3.566305     -1.394825      6.748156
  H      -5.666469     -0.935433      7.760134
  H      -4.499595      0.050619      8.703184
  H      -7.401032      5.308225      7.700306
  H     -10.756362      4.923599      4.634329
  H     -11.658055      3.070422      3.211647
  H     -10.668231      0.792449      3.369551
  H      -8.784608      0.337340      4.899716
  N      -1.348945      3.367034      4.110753
  H      -1.452049      4.374364      4.247902
  H      -0.874061      3.177944      3.226614
98
Coordinates from ORCA-job orca E -6652.239822086973
  N      -2.261434      3.531653      6.576398
  Mo     -2.121467      1.964664      5.397524
  N      -2.769030      0.563349      6.688459
  C      -1.823486      0.187337      7.738383
  C      -0.861588      1.329050      8.029224
  N      -0.333770      1.896918      6.749751
  C       0.122145      3.308286      6.908351
  C      -1.105684      4.190110      7.156048
  C       0.748505      1.037668      6.182818
  C       0.559764      0.978439      4.667103
  N      -0.853294      0.796583      4.439180
  H      -0.938762      5.192464      6.724143
  H      -1.278488      4.336695      8.238185
  H       0.609485      3.585652      5.966742
  H       0.854982      3.383384      7.728190
  H       1.152365      0.156178      4.235739
  H       0.905861      1.921334      4.207764
  H       0.634127      0.029235      6.601386
  H       1.733238      1.429111      6.480919
  H      -2.334408     -0.079384      8.680625
  H      -1.269949     -0.723165      7.427234
  H      -1.391642      2.130624      8.556609
  H      -0.023821      0.996274      8.663088
  C      -3.535995      3.770399      7.227623
  C      -4.126409      5.146887      6.927815
  O      -4.804480      5.168743      5.649761
  C      -4.144074      5.667506      4.590412
  O      -2.972298      6.006480      4.582440
  C      -5.077712      5.850603      3.416731
  N      -6.268331      6.351637      3.709735
  C      -7.088147      6.634163      2.662549
  N      -6.835435      6.457573      1.380583
  C      -5.626788      5.907378      1.067627
  C      -5.321019      5.647269     -0.291121
  C      -4.121024      5.059519     -0.627404
  C      -3.183151      4.712948      0.374534
  C      -3.445509      4.963276      1.704472
  C      -4.669814      5.570069      2.081223
  C      -1.364106     -0.417176      3.827733
  C      -1.855747     -0.254003      2.392216
  O      -3.165550      0.350987      2.113029
  C      -3.836102      1.207352      2.865904
  O      -3.531941      1.485651      4.057069
  C      -5.048254      1.800674      2.263350
  N      -5.842808      2.391685      3.161544
  C      -6.980429      2.954657      2.709333
  N      -7.433730      2.957802      1.467072
  C      -6.628094      2.391026      0.527359
  C      -7.056510      2.428661     -0.823069
  C      -6.251546      1.926933     -1.820923
  C      -4.991309      1.371978     -1.502035
  C      -4.553415      1.301519     -0.194446
  C      -5.360898      1.792836      0.862264
  C      -3.901795     -0.349989      6.614012
  C      -4.962381     -0.121705      7.690413
  O      -5.705680      1.096165      7.442756
  C      -6.823211      0.944902      6.689319
  O      -7.171474     -0.120517      6.212011
  C      -7.569031      2.248428      6.528333
  N      -7.127792      3.268175      7.254575
  C      -7.787332      4.446376      7.136328
  N      -8.815262      4.710689      6.355187
  C      -9.274836      3.682735      5.587747
  C     -10.352910      3.935714      4.703442
  C     -10.840848      2.925937      3.904990
  C     -10.276645      1.629652      3.968423
  C      -9.225929      1.348840      4.816268
  C      -8.687275      2.369596      5.645068
  H      -3.420680      3.683229      8.327600
  H      -4.274641      3.011176      6.926868
  H      -3.362304      5.935048      6.949211
  H      -4.910686      5.363567      7.663996
  H      -8.060495      7.059932      2.927804
  H      -6.066044      5.911642     -1.041753
  H      -3.893198      4.847730     -1.672928
  H      -2.242487      4.240494      0.086357
  H      -2.725728      4.686771      2.472573
  H      -2.148473     -0.880456      4.448528
  H      -0.548368     -1.159862      3.757201
  H      -1.956606     -1.246323      1.932934
  H      -1.136025      0.337000      1.808035
  H      -7.590818      3.463110      3.458350
  H      -8.024383      2.885562     -1.032417
  H      -6.577996      1.966103     -2.861120
  H      -4.353308      0.992253     -2.301617
  H      -3.580021      0.869547      0.019303
  H      -4.385971     -0.258406      5.631680
  H      -3.552143     -1.396704      6.714248
  H      -5.657330     -0.970918      7.717033
  H      -4.512467      0.019034      8.681518
  H      -7.414974      5.265887      7.758028
  H     -10.766583      4.944467      4.681482
  H     -11.665498      3.122036      3.218341
  H     -10.676403      0.840331      3.330418
  H      -8.796141      0.352011      4.853681
  N      -1.344647      3.386919      4.125929
  H      -1.459924      4.392886      4.262689
  H      -0.865625      3.201443      3.243314
98
Coordinates from ORCA-job orca E -6652.240219684496
  N      -2.241803      3.538834      6.585710
  Mo     -2.099011      1.978951      5.398616
  N      -2.761183      0.571238      6.673964
  C      -1.822288      0.183696      7.726413
  C      -0.861043      1.322773      8.033524
  N      -0.320241      1.897332      6.762104
  C       0.139006      3.306807      6.930894
  C      -1.087792      4.191780      7.174747
  C       0.763308      1.038611      6.197207
  C       0.583222      0.988307      4.680144
  N      -0.828752      0.810572      4.443496
  H      -0.915554      5.195623      6.748288
  H      -1.266506      4.333350      8.256566
  H       0.634619      3.586907      5.994456
  H       0.865718      3.375544      7.756762
  H       1.176467      0.166986      4.247833
  H       0.934380      1.933097      4.228348
  H       0.645290      0.028249      6.610043
  H       1.747157      1.427033      6.502269
  H      -2.338499     -0.093126      8.662725
  H      -1.266966     -0.723435      7.408661
  H      -1.395157      2.122011      8.560560
  H      -0.029862      0.985020      8.673450
  C      -3.518037      3.769546      7.236727
  C      -4.117916      5.143194      6.942525
  O      -4.802755      5.159594      5.667494
  C      -4.163695      5.682755      4.606993
  O      -3.004414      6.061582      4.593729
  C      -5.105446      5.823525      3.433665
  N      -6.306484      6.301396      3.722286
  C      -7.136189      6.546529      2.673248
  N      -6.884094      6.352521      1.394135
  C      -5.662955      5.826657      1.086082
  C      -5.353555      5.553534     -0.269035
  C      -4.137894      4.994941     -0.599936
  C      -3.189148      4.688227      0.404401
  C      -3.455797      4.950577      1.731052
  C      -4.694472      5.531126      2.101709
  C      -1.335981     -0.395580      3.815119
  C      -1.830536     -0.212483      2.382392
  O      -3.162266      0.349540      2.122105
  C      -3.826182      1.217108      2.868315
  O      -3.508309      1.513003      4.052133
  C      -5.048070      1.794656      2.268342
  N      -5.842563      2.390133      3.163451
  C      -6.981003      2.949996      2.707800
  N      -7.431644      2.952254      1.465076
  C      -6.627159      2.378456      0.529110
  C      -7.055648      2.408496     -0.821167
  C      -6.254653      1.892374     -1.814753
  C      -4.997265      1.332392     -1.491934
  C      -4.558334      1.271833     -0.184634
  C      -5.362972      1.776090      0.868219
  C      -3.892708     -0.340071      6.570005
  C      -4.973729     -0.129390      7.629943
  O      -5.722928      1.087653      7.389384
  C      -6.818981      0.959343      6.600221
  O      -7.145868     -0.086530      6.068179
  C      -7.570716      2.264439      6.482455
  N      -7.114931      3.267183      7.223747
  C      -7.771292      4.450489      7.142374
  N      -8.809245      4.736161      6.382468
  C      -9.284165      3.727108      5.599304
  C     -10.373730      4.005185      4.737136
  C     -10.877448      3.016374      3.922833
  C     -10.318683      1.716204      3.949096
  C      -9.258385      1.410547      4.776045
  C      -8.702671      2.409365      5.619800
  H      -3.402176      3.677157      8.336104
  H      -4.253063      3.008214      6.932622
  H      -3.360208      5.937707      6.962696
  H      -4.901141      5.351565      7.681479
  H      -8.117670      6.954288      2.935074
  H      -6.106540      5.787398     -1.021746
  H      -3.905046      4.776858     -1.642995
  H      -2.236304      4.237816      0.120690
  H      -2.727595      4.703457      2.501225
  H      -2.118697     -0.871383      4.429088
  H      -0.516473     -1.132784      3.734410
  H      -1.899527     -1.195545      1.898963
  H      -1.130168      0.415826      1.813851
  H      -7.597071      3.452507      3.455530
  H      -8.021634      2.868516     -1.033612
  H      -6.581797      1.924366     -2.854889
  H      -4.362305      0.941128     -2.288467
  H      -3.587077      0.836086      0.032459
  H      -4.358636     -0.231386      5.580785
  H      -3.547327     -1.389228      6.658344
  H      -5.659918     -0.986025      7.634385
  H      -4.544149      0.004211      8.630913
  H      -7.387100      5.254445      7.777430
  H     -10.782530      5.016227      4.744110
  H     -11.710131      3.232160      3.252115
  H     -10.731078      0.943360      3.299133
  H      -8.832801      0.411233      4.784000
  N      -1.305538      3.405116      4.141332
  H      -1.424840      4.410581      4.278863
  H      -0.814395      3.219945      3.265091
98
Coordinates from ORCA-job orca E -6652.240612102712
  N      -2.243148      3.545729      6.594633
  Mo     -2.087083      1.999474      5.392436
  N      -2.763337      0.576585      6.643057
  C      -1.834479      0.173023      7.697946
  C      -0.878687      1.309260      8.031253
  N      -0.323052      1.900622      6.774115
  C       0.133619      3.307907      6.966534
  C      -1.096015      4.191262      7.204927
  C       0.767166      1.049810      6.210124
  C       0.602206      1.018517      4.690718
  N      -0.807099      0.841844      4.437306
  H      -0.917584      5.199224      6.790909
  H      -1.288088      4.321469      8.285854
  H       0.642083      3.598880      6.040587
  H       0.848951      3.366224      7.802969
  H       1.201034      0.203712      4.253783
  H       0.957051      1.969602      4.255413
  H       0.646990      0.034339      6.609362
  H       1.747326      1.436042      6.529158
  H      -2.359023     -0.119429      8.624964
  H      -1.274693     -0.727891      7.370514
  H      -1.420992      2.101061      8.561205
  H      -0.055259      0.964661      8.677519
  C      -3.529088      3.773064      7.228030
  C      -4.125589      5.147999      6.929448
  O      -4.794122      5.166090      5.645552
  C      -4.152811      5.708080      4.596478
  O      -2.993943      6.088045      4.591674
  C      -5.071433      5.799979      3.399035
  N      -6.286656      6.263961      3.648815
  C      -7.097416      6.465798      2.575261
  N      -6.814139      6.240071      1.307331
  C      -5.577109      5.729502      1.040053
  C      -5.233296      5.425178     -0.300096
  C      -3.999931      4.881702     -0.589227
  C      -3.068094      4.620690      0.443737
  C      -3.369113      4.913897      1.756945
  C      -4.626012      5.479923      2.084339
  C      -1.303349     -0.350656      3.775206
  C      -1.800171     -0.129546      2.346996
  O      -3.158399      0.376755      2.110086
  C      -3.821970      1.245279      2.856767
  O      -3.489099      1.550915      4.033492
  C      -5.065658      1.797566      2.278019
  N      -5.861394      2.361816      3.192447
  C      -7.019018      2.899698      2.760538
  N      -7.484628      2.912621      1.522944
  C      -6.681273      2.369434      0.567586
  C      -7.128883      2.411855     -0.776611
  C      -6.332670      1.926589     -1.789258
  C      -5.060009      1.388442     -1.492519
  C      -4.600921      1.317998     -0.192090
  C      -5.400250      1.789020      0.880826
  C      -3.897779     -0.326347      6.514138
  C      -4.983601     -0.131233      7.571425
  O      -5.728824      1.090831      7.352640
  C      -6.806300      0.982402      6.537498
  O      -7.117622     -0.051183      5.972530
  C      -7.575328      2.281166      6.461836
  N      -7.108948      3.279628      7.202107
  C      -7.779439      4.456343      7.155284
  N      -8.841962      4.740571      6.429996
  C      -9.330567      3.735463      5.650533
  C     -10.448626      4.011477      4.824887
  C     -10.969053      3.025455      4.017090
  C     -10.400003      1.729784      4.015758
  C      -9.311936      1.426322      4.806887
  C      -8.736494      2.423499      5.639274
  H      -3.428833      3.674287      8.328270
  H      -4.260293      3.013660      6.909131
  H      -3.369611      5.943470      6.961941
  H      -4.919072      5.353933      7.657629
  H      -8.091475      6.860175      2.804415
  H      -5.973731      5.623864     -1.075419
  H      -3.738846      4.642198     -1.621053
  H      -2.100828      4.181561      0.193372
  H      -2.653457      4.701103      2.549335
  H      -2.082966     -0.851725      4.373202
  H      -0.475832     -1.076419      3.676680
  H      -1.826474     -1.094093      1.823949
  H      -1.125327      0.550838      1.807601
  H      -7.635045      3.378518      3.522937
  H      -8.106575      2.854910     -0.968320
  H      -6.675255      1.967143     -2.824227
  H      -4.428940      1.022309     -2.303889
  H      -3.618212      0.901017      0.003683
  H      -4.356906     -0.194404      5.524998
  H      -3.560603     -1.379640      6.583015
  H      -5.670450     -0.988084      7.555382
  H      -4.561599     -0.015520      8.577775
  H      -7.386553      5.255691      7.790543
  H     -10.866207      5.018235      4.854843
  H     -11.824191      3.239485      3.374284
  H     -10.826447      0.958651      3.372410
  H      -8.877267      0.431004      4.792375
  N      -1.273850      3.439296      4.162777
  H      -1.382083      4.443366      4.319156
  H      -0.777375      3.265308      3.287636
98
Coordinates from ORCA-job orca E -6652.241185236508
  N      -2.250776      3.542336      6.602895
  Mo     -2.078605      2.008162      5.387962
  N      -2.770313      0.572975      6.617224
  C      -1.853940      0.157138      7.677096
  C      -0.905495      1.291015      8.035226
  N      -0.333353      1.895176      6.792274
  C       0.120699      3.300013      7.005476
  C      -1.111622      4.182176      7.233843
  C       0.764884      1.050456      6.234801
  C       0.618861      1.033302      4.713251
  N      -0.787106      0.857224      4.440666
  H      -0.926935      5.193188      6.830288
  H      -1.318279      4.303832      8.313053
  H       0.643353      3.599645      6.090247
  H       0.823365      3.349537      7.853177
  H       1.224002      0.223383      4.276028
  H       0.978487      1.988895      4.292117
  H       0.640700      0.031260      6.622861
  H       1.740453      1.434738      6.569488
  H      -2.389064     -0.147233      8.594409
  H      -1.288835     -0.738543      7.344592
  H      -1.457498      2.076622      8.564340
  H      -0.090925      0.941669      8.690089
  C      -3.544372      3.762413      7.223833
  C      -4.141595      5.137042      6.922647
  O      -4.807798      5.152550      5.637929
  C      -4.164933      5.695493      4.590724
  O      -3.009122      6.085224      4.591377
  C      -5.083897      5.794429      3.393747
  N      -6.297501      6.262044      3.644427
  C      -7.109887      6.460942      2.571097
  N      -6.830134      6.226177      1.303397
  C      -5.595945      5.709556      1.036405
  C      -5.258662      5.389444     -0.302335
  C      -4.029102      4.837282     -0.589947
  C      -3.094510      4.582620      0.442639
  C      -3.389084      4.890798      1.754296
  C      -4.642675      5.465137      2.079949
  C      -1.271382     -0.325387      3.751921
  C      -1.768523     -0.074386      2.327213
  O      -3.149230      0.375011      2.105699
  C      -3.812340      1.252997      2.843814
  O      -3.467498      1.576359      4.011846
  C      -5.062458      1.793033      2.269799
  N      -5.852479      2.363828      3.185600
  C      -7.012974      2.897284      2.756912
  N      -7.485629      2.901485      1.521234
  C      -6.689129      2.349603      0.564381
  C      -7.144386      2.384252     -0.778193
  C      -6.355949      1.889711     -1.792537
  C      -5.083497      1.350289     -1.499322
  C      -4.616097      1.289340     -0.200630
  C      -5.406674      1.771229      0.874251
  C      -3.909488     -0.320570      6.474811
  C      -4.984760     -0.142341      7.545075
  O      -5.719305      1.089966      7.368315
  C      -6.779607      1.006906      6.531370
  O      -7.063815     -0.006099      5.916060
  C      -7.548888      2.306974      6.472970
  N      -7.085603      3.299266      7.222923
  C      -7.757545      4.474754      7.184447
  N      -8.816814      4.765281      6.456853
  C      -9.303179      3.765731      5.669495
  C     -10.417607      4.046658      4.840377
  C     -10.936666      3.064439      4.026343
  C     -10.370816      1.767635      4.023343
  C      -9.285997      1.459763      4.817189
  C      -8.710119      2.454059      5.652864
  H      -3.454126      3.659943      8.324471
  H      -4.270657      3.001987      6.895078
  H      -3.386600      5.933220      6.955000
  H      -4.936581      5.344048      7.648885
  H      -8.102389      6.857721      2.799766
  H      -6.001196      5.582303     -1.077346
  H      -3.773046      4.585575     -1.620286
  H      -2.130240      4.136153      0.193449
  H      -2.671223      4.681640      2.546939
  H      -2.049102     -0.847353      4.334621
  H      -0.436054     -1.040130      3.642213
  H      -1.752202     -1.019562      1.769527
  H      -1.119529      0.653017      1.817856
  H      -7.621298      3.387957      3.518410
  H      -8.121674      2.828458     -0.967016
  H      -6.704832      1.923068     -2.825845
  H      -4.458684      0.976459     -2.311835
  H      -3.633446      0.872384     -0.008211
  H      -4.375192     -0.165791      5.492655
  H      -3.579286     -1.377456      6.520187
  H      -5.680475     -0.992479      7.510280
  H      -4.555425     -0.057088      8.551360
  H      -7.369492      5.268064      7.829754
  H     -10.834708      5.053305      4.874127
  H     -11.789712      3.281736      3.381561
  H     -10.796749      0.999263      3.376215
  H      -8.851286      0.464392      4.799745
  N      -1.240775      3.458049      4.185367
  H      -1.356449      4.460837      4.344598
  H      -0.731304      3.293097      3.315866
98
Coordinates from ORCA-job orca E -6652.241777107238
  N      -2.257547      3.547360      6.613514
  Mo     -2.074558      2.026896      5.383252
  N      -2.777747      0.576326      6.590588
  C      -1.870174      0.148009      7.652338
  C      -0.929662      1.279101      8.035004
  N      -0.344942      1.896788      6.805347
  C       0.108725      3.298022      7.039886
  C      -1.124330      4.179893      7.262238
  C       0.758787      1.057514      6.250124
  C       0.628178      1.057229      4.727071
  N      -0.775019      0.883526      4.438505
  H      -0.933607      5.193928      6.869132
  H      -1.342479      4.293060      8.340107
  H       0.643242      3.607049      6.134600
  H       0.801157      3.336748      7.896523
  H       1.237831      0.252447      4.286765
  H       0.992188      2.017779      4.321010
  H       0.629632      0.034135      6.625158
  H       1.731019      1.437509      6.599060
  H      -2.412386     -0.171219      8.560191
  H      -1.298653     -0.740528      7.311726
  H      -1.490588      2.057416      8.565517
  H      -0.121767      0.924726      8.695431
  C      -3.556918      3.766658      7.222597
  C      -4.146673      5.143461      6.916985
  O      -4.805846      5.157687      5.629175
  C      -4.150056      5.690275      4.584733
  O      -2.995868      6.084357      4.596967
  C      -5.062728      5.804218      3.385168
  N      -6.270899      6.288576      3.630785
  C      -7.077406      6.492380      2.554106
  N      -6.798177      6.245229      1.288814
  C      -5.571189      5.708869      1.028297
  C      -5.237945      5.368414     -0.306714
  C      -4.017089      4.794221     -0.586683
  C      -3.085885      4.539270      0.449274
  C      -3.375965      4.866759      1.757236
  C      -4.622564      5.461470      2.075004
  C      -1.250055     -0.286453      3.721026
  C      -1.754941     -0.000659      2.303929
  O      -3.156742      0.387599      2.103437
  C      -3.816833      1.274165      2.836911
  O      -3.453964      1.614935      3.994418
  C      -5.074626      1.800362      2.271979
  N      -5.857310      2.386262      3.184686
  C      -7.020921      2.912972      2.755246
  N      -7.503895      2.894082      1.523686
  C      -6.714507      2.325428      0.570652
  C      -7.177591      2.338409     -0.769563
  C      -6.396392      1.823739     -1.779815
  C      -5.125563      1.281383     -1.484095
  C      -4.650726      1.242259     -0.187464
  C      -5.431384      1.750440      0.881722
  C      -3.913250     -0.319860      6.432056
  C      -4.985380     -0.172373      7.511075
  O      -5.723707      1.062415      7.374637
  C      -6.765737      1.002871      6.513374
  O      -7.033408      0.006731      5.863571
  C      -7.543131      2.298790      6.482594
  N      -7.078530      3.281530      7.244068
  C      -7.749422      4.457551      7.219597
  N      -8.805331      4.759759      6.491132
  C      -9.292957      3.770101      5.692212
  C     -10.403211      4.063411      4.861593
  C     -10.924086      3.090716      4.037475
  C     -10.364660      1.791116      4.025469
  C      -9.283412      1.471475      4.819406
  C      -8.704754      2.456444      5.664709
  H      -3.477561      3.661778      8.323592
  H      -4.281097      3.008739      6.885080
  H      -3.387547      5.935629      6.949256
  H      -4.943565      5.357145      7.639475
  H      -8.064643      6.905741      2.777409
  H      -5.977506      5.561276     -1.084321
  H      -3.766693      4.522200     -1.613176
  H      -2.128298      4.075271      0.205754
  H      -2.661108      4.656040      2.553001
  H      -2.023456     -0.831040      4.289257
  H      -0.407400     -0.989142      3.594625
  H      -1.696002     -0.919436      1.706861
  H      -1.138929      0.776671      1.828885
  H      -7.625688      3.414087      3.513640
  H      -8.154446      2.783139     -0.960366
  H      -6.751234      1.840039     -2.811481
  H      -4.507816      0.888662     -2.293080
  H      -3.668922      0.822359      0.007943
  H      -4.383980     -0.149954      5.455342
  H      -3.577121     -1.375868      6.455749
  H      -5.680580     -1.021584      7.454696
  H      -4.551777     -0.116230      8.517569
  H      -7.361134      5.242672      7.875151
  H     -10.816517      5.071480      4.903532
  H     -11.774250      3.317338      3.392211
  H     -10.792807      1.030111      3.371402
  H      -8.851888      0.475081      4.793550
  N      -1.217920      3.489549      4.207595
  H      -1.340361      4.490819      4.371162
  H      -0.694765      3.334279      3.344534
98
Coordinates from ORCA-job orca E -6652.242311413152
  N      -2.260405      3.554786      6.624891
  Mo     -2.063094      2.049392      5.378623
  N      -2.781584      0.582690      6.560157
  C      -1.884082      0.140314      7.624924
  C      -0.952283      1.267912      8.035977
  N      -0.352705      1.900759      6.821626
  C       0.099796      3.298221      7.079355
  C      -1.134678      4.179752      7.293705
  C       0.757753      1.067390      6.270104
  C       0.646385      1.086052      4.745820
  N      -0.753040      0.915152      4.438096
  H      -0.937544      5.196901      6.911916
  H      -1.366622      4.284080      8.369496
  H       0.647997      3.617298      6.185672
  H       0.780261      3.325515      7.945981
  H       1.261695      0.287055      4.302968
  H       1.015391      2.052028      4.357047
  H       0.622450      0.039461      6.630029
  H       1.725666      1.442100      6.636263
  H      -2.434366     -0.195775      8.521304
  H      -1.304995     -0.740141      7.275900
  H      -1.523119      2.038133      8.567833
  H      -0.152152      0.907718      8.702718
  C      -3.566407      3.773419      7.219880
  C      -4.148226      5.152605      6.910027
  O      -4.800380      5.167198      5.618530
  C      -4.134760      5.692787      4.576331
  O      -2.978913      6.081274      4.593920
  C      -5.038407      5.805168      3.370656
  N      -6.241394      6.308748      3.603298
  C      -7.038162      6.509748      2.519241
  N      -6.756016      6.240781      1.259417
  C      -5.535269      5.683887      1.013212
  C      -5.201148      5.316553     -0.314410
  C      -3.987505      4.720529     -0.579043
  C      -3.063249      4.472260      0.464837
  C      -3.353643      4.825901      1.765729
  C      -4.594811      5.440690      2.067871
  C      -1.216909     -0.239355      3.687843
  C      -1.730605      0.085002      2.280184
  O      -3.150721      0.408960      2.098889
  C      -3.809806      1.302918      2.827516
  O      -3.429223      1.658661      3.975034
  C      -5.079721      1.811305      2.278388
  N      -5.849849      2.409104      3.194255
  C      -7.021480      2.926394      2.774906
  N      -7.522814      2.888990      1.551459
  C      -6.746232      2.308496      0.595202
  C      -7.227383      2.304546     -0.738348
  C      -6.459554      1.776952     -1.752274
  C      -5.186300      1.234473     -1.466342
  C      -4.694018      1.212118     -0.176283
  C      -5.458720      1.737748      0.895620
  C      -3.911218     -0.318127      6.379335
  C      -4.988192     -0.205467      7.459334
  O      -5.738695      1.026999      7.357254
  C      -6.773635      0.987751      6.484160
  O      -7.025767      0.014052      5.795116
  C      -7.549293      2.284320      6.475304
  N      -7.075201      3.255656      7.245582
  C      -7.740152      4.435208      7.238269
  N      -8.796223      4.752526      6.515899
  C      -9.294755      3.774121      5.709821
  C     -10.407144      4.083165      4.887807
  C     -10.940822      3.121273      4.059679
  C     -10.392805      1.816850      4.034740
  C      -9.308938      1.482266      4.818748
  C      -8.716030      2.456479      5.666958
  H      -3.499993      3.665469      8.321205
  H      -4.287594      3.017923      6.872252
  H      -3.384825      5.940564      6.943893
  H      -4.947149      5.372301      7.628522
  H      -8.020064      6.942511      2.730843
  H      -5.934838      5.505421     -1.098314
  H      -3.739147      4.423214     -1.598860
  H      -2.110988      3.991379      0.233104
  H      -2.644596      4.619571      2.567773
  H      -1.985472     -0.808489      4.239033
  H      -0.366301     -0.928215      3.543415
  H      -1.628081     -0.801063      1.641690
  H      -1.151473      0.912215      1.845040
  H      -7.615830      3.437841      3.534884
  H      -8.206614      2.747737     -0.921766
  H      -6.828009      1.780778     -2.779198
  H      -4.580556      0.828731     -2.278025
  H      -3.710749      0.791469      0.012174
  H      -4.381221     -0.135302      5.404841
  H      -3.565362     -1.371505      6.383665
  H      -5.676985     -1.057424      7.380503
  H      -4.555105     -0.174719      8.467017
  H      -7.344941      5.210646      7.901493
  H     -10.812546      5.094079      4.940707
  H     -11.792988      3.359848      3.421594
  H     -10.832330      1.064146      3.378837
  H      -8.885464      0.482917      4.782308
  N      -1.186756      3.526585      4.234482
  H      -1.313593      4.526098      4.405525
  H      -0.646002      3.381553      3.380812
98
Coordinates from ORCA-job orca E -6652.242802431523
  N      -2.261628      3.558252      6.632338
  Mo     -2.045874      2.066420      5.373011
  N      -2.782250      0.587025      6.530107
  C      -1.896369      0.132780      7.600529
  C      -0.972947      1.257128      8.038381
  N      -0.357194      1.902755      6.838815
  C       0.092565      3.297241      7.117213
  C      -1.144678      4.177883      7.320842
  C       0.761075      1.074264      6.294713
  C       0.671956      1.109323      4.769748
  N      -0.722776      0.940759      4.440784
  H      -0.942129      5.197593      6.948800
  H      -1.391613      4.275229      8.393806
  H       0.654992      3.625027      6.235505
  H       0.760168      3.315210      7.994113
  H       1.293934      0.315471      4.327053
  H       1.046247      2.079936      4.397355
  H       0.618784      0.042544      6.640592
  H       1.723612      1.443813      6.679631
  H      -2.455848     -0.217526      8.485207
  H      -1.309768     -0.740780      7.246380
  H      -1.553648      2.020716      8.569270
  H      -0.181277      0.892367      8.712644
  C      -3.575101      3.774401      7.212553
  C      -4.152460      5.155079      6.900080
  O      -4.797475      5.171516      5.604524
  C      -4.124305      5.694703      4.565450
  O      -2.968828      6.082921      4.589613
  C      -5.018356      5.801815      3.352840
  N      -6.217772      6.321201      3.571220
  C      -7.003931      6.518397      2.479028
  N      -6.717070      6.228789      1.224973
  C      -5.500749      5.655568      0.994183
  C      -5.162682      5.265880     -0.325825
  C      -3.953741      4.653216     -0.574388
  C      -3.038007      4.411344      0.478471
  C      -3.332006      4.786974      1.772228
  C      -4.569137      5.417927      2.057707
  C      -1.173294     -0.196930      3.656524
  C      -1.697444      0.165312      2.259724
  O      -3.132352      0.424216      2.093646
  C      -3.794145      1.322234      2.818448
  O      -3.396159      1.693963      3.955813
  C      -5.075064      1.815411      2.285927
  N      -5.829054      2.426733      3.206715
  C      -7.007144      2.939810      2.801111
  N      -7.527820      2.891059      1.586294
  C      -6.768239      2.297531      0.624593
  C      -7.269364      2.283310     -0.701200
  C      -6.519472      1.741812     -1.721196
  C      -5.246148      1.192381     -1.448952
  C      -4.734379      1.180292     -0.166722
  C      -5.478906      1.723171      0.910882
  C      -3.906129     -0.316842      6.325747
  C      -4.994866     -0.227155      7.396787
  O      -5.747935      1.006959      7.313310
  C      -6.774640      0.990266      6.427707
  O      -7.033364      0.029950      5.722931
  C      -7.554706      2.282986      6.451549
  N      -7.069167      3.244329      7.227566
  C      -7.735856      4.422961      7.246779
  N      -8.802584      4.748878      6.543863
  C      -9.313680      3.780166      5.733856
  C     -10.439948      4.098071      4.934553
  C     -10.988321      3.144862      4.106386
  C     -10.441888      1.840305      4.058586
  C      -9.344113      1.497561      4.819311
  C      -8.735717      2.463228      5.666099
  H      -3.522137      3.662881      8.314158
  H      -4.291489      3.019356      6.854124
  H      -3.386637      5.940611      6.937778
  H      -4.954134      5.377670      7.614746
  H      -7.981724      6.966781      2.677922
  H      -5.889348      5.451640     -1.116900
  H      -3.704350      4.335841     -1.587759
  H      -2.089149      3.918048      0.259233
  H      -2.629977      4.585368      2.581275
  H      -1.935959     -0.790838      4.189960
  H      -0.314057     -0.870343      3.494094
  H      -1.551731     -0.683996      1.581570
  H      -1.158094      1.039112      1.866760
  H      -7.588030      3.460735      3.564813
  H      -8.248914      2.730087     -0.874477
  H      -6.902950      1.738772     -2.742509
  H      -4.655947      0.773187     -2.265331
  H      -3.752114      0.753426      0.011646
  H      -4.367909     -0.125721      5.348816
  H      -3.553032     -1.367957      6.320050
  H      -5.681863     -1.077750      7.295739
  H      -4.569625     -0.218120      8.408055
  H      -7.332789      5.189343      7.915785
  H     -10.844241      5.108317      5.005153
  H     -11.851338      3.390258      3.485831
  H     -10.894262      1.094307      3.403732
  H      -8.921510      0.498605      4.765015
  N      -1.151816      3.555703      4.258280
  H      -1.283725      4.553781      4.434649
  H      -0.592304      3.418909      3.415062
98
Coordinates from ORCA-job orca E -6652.243240028758
  N      -2.265398      3.563346      6.634493
  Mo     -2.035803      2.081961      5.365515
  N      -2.786043      0.593384      6.503705
  C      -1.907150      0.128125      7.576096
  C      -0.989872      1.249411      8.034910
  N      -0.362608      1.905838      6.846886
  C       0.084596      3.297867      7.141927
  C      -1.154742      4.178138      7.337873
  C       0.761325      1.081159      6.307895
  C       0.688236      1.128886      4.782939
  N      -0.703082      0.962545      4.439152
  H      -0.947786      5.199691      6.973232
  H      -1.413015      4.270299      8.408553
  H       0.658137      3.632746      6.270159
  H       0.741917      3.308062      8.026643
  H       1.314818      0.338795      4.340032
  H       1.066421      2.102789      4.422618
  H       0.613764      0.046601      6.642854
  H       1.719760      1.446300      6.706955
  H      -2.472132     -0.235028      8.451883
  H      -1.315141     -0.739074      7.215284
  H      -1.577522      2.007592      8.565974
  H      -0.204203      0.880560      8.713774
  C      -3.585447      3.780627      7.200223
  C      -4.157296      5.163804      6.886522
  O      -4.792025      5.185883      5.585439
  C      -4.113554      5.716528      4.553173
  O      -2.960471      6.110525      4.586837
  C      -4.992582      5.805176      3.328123
  N      -6.192994      6.331694      3.523218
  C      -6.964825      6.513380      2.418146
  N      -6.664751      6.199634      1.172963
  C      -5.447266      5.619470      0.966588
  C      -5.094622      5.205900     -0.342233
  C      -3.883661      4.587399     -0.565885
  C      -2.980840      4.362614      0.501764
  C      -3.289527      4.760970      1.785239
  C      -4.528545      5.399198      2.044915
  C      -1.143622     -0.157640      3.624349
  C      -1.683353      0.240730      2.241771
  O      -3.129516      0.437061      2.093225
  C      -3.794289      1.335928      2.817109
  O      -3.376723      1.724755      3.942760
  C      -5.083118      1.819138      2.298985
  N      -5.824013      2.442417      3.223072
  C      -7.003424      2.958743      2.826479
  N      -7.535595      2.908360      1.616503
  C      -6.790441      2.301822      0.651714
  C      -7.302810      2.285755     -0.669662
  C      -6.568313      1.728495     -1.692440
  C      -5.300405      1.163267     -1.427526
  C      -4.777439      1.153678     -0.149806
  C      -5.505015      1.714890      0.929962
  C      -3.904134     -0.312667      6.278624
  C      -5.000147     -0.249106      7.343651
  O      -5.758259      0.983350      7.282816
  C      -6.785432      0.980711      6.397364
  O      -7.036746      0.038881      5.666093
  C      -7.568022      2.270975      6.446806
  N      -7.073202      3.225293      7.226278
  C      -7.741052      4.403021      7.266279
  N      -8.816463      4.734801      6.579837
  C      -9.337772      3.773254      5.767710
  C     -10.475608      4.097436      4.987681
  C     -11.035862      3.150676      4.160265
  C     -10.490143      1.846523      4.093866
  C      -9.380812      1.498148      4.834932
  C      -8.760155      2.457246      5.679892
  H      -3.545713      3.664714      8.301898
  H      -4.298469      3.027529      6.830819
  H      -3.389760      5.947251      6.932744
  H      -4.963864      5.386957      7.595246
  H      -7.943169      6.968729      2.597241
  H      -5.811134      5.380179     -1.145196
  H      -3.623508      4.251869     -1.570699
  H      -2.029857      3.865073      0.302154
  H      -2.598016      4.571628      2.606106
  H      -1.898176     -0.774217      4.143805
  H      -0.277215     -0.815810      3.441168
  H      -1.499470     -0.569436      1.526349
  H      -1.185979      1.155873      1.889787
  H      -7.575521      3.483447      3.593921
  H      -8.278597      2.742611     -0.837615
  H      -6.960327      1.724633     -2.710506
  H      -4.723476      0.729768     -2.245964
  H      -3.799921      0.714236      0.023760
  H      -4.360275     -0.109631      5.301258
  H      -3.543792     -1.361114      6.259030
  H      -5.683467     -1.099967      7.220999
  H      -4.580517     -0.261122      8.357141
  H      -7.330554      5.163095      7.937961
  H     -10.879113      5.106884      5.072343
  H     -11.908088      3.400812      3.554577
  H     -10.952865      1.105531      3.440455
  H      -8.959021      0.499625      4.766256
  N      -1.129034      3.578183      4.272164
  H      -1.259387      4.575184      4.455823
  H      -0.555245      3.446756      3.437402
98
Coordinates from ORCA-job orca E -6652.243634709399
  N      -2.260986      3.568540      6.641902
  Mo     -2.017148      2.100582      5.360521
  N      -2.786119      0.602899      6.474682
  C      -1.919059      0.123858      7.551088
  C      -1.005889      1.239033      8.033335
  N      -0.362324      1.906157      6.859403
  C       0.083355      3.294543      7.173848
  C      -1.157045      4.175742      7.362435
  C       0.766736      1.084131      6.326681
  C       0.712675      1.146333      4.801785
  N      -0.674852      0.986304      4.440516
  H      -0.944261      5.199637      7.007816
  H      -1.427665      4.260247      8.430673
  H       0.669681      3.636891      6.313615
  H       0.728555      3.294614      8.067467
  H       1.342656      0.358802      4.359137
  H       1.097837      2.122629      4.454912
  H       0.612026      0.046786      6.649575
  H       1.720721      1.442664      6.742029
  H      -2.493366     -0.250651      8.416045
  H      -1.323307     -0.738440      7.184882
  H      -1.599270      1.993147      8.563844
  H      -0.229235      0.862792      8.718304
  C      -3.587818      3.783666      7.192769
  C      -4.157680      5.167397      6.877295
  O      -4.782899      5.190186      5.571541
  C      -4.097640      5.721572      4.544316
  O      -2.947250      6.122288      4.587872
  C      -4.964299      5.801503      3.309628
  N      -6.160338      6.344194      3.484353
  C      -6.919434      6.515955      2.368512
  N      -6.610687      6.178345      1.131473
  C      -5.397680      5.581771      0.946790
  C      -5.035871      5.143335     -0.351493
  C      -3.829139      4.508795     -0.552427
  C      -2.940733      4.290148      0.528468
  C      -3.258746      4.712529      1.802088
  C      -4.492516      5.369345      2.037911
  C      -1.106377     -0.112002      3.591798
  C      -1.659153      0.326220      2.225338
  O      -3.112654      0.465689      2.090485
  C      -3.781921      1.362291      2.814821
  O      -3.348519      1.763902      3.931059
  C      -5.081196      1.831629      2.314449
  N      -5.809544      2.460317      3.245689
  C      -6.995005      2.972548      2.863735
  N      -7.542399      2.919993      1.660191
  C      -6.812623      2.304768      0.688969
  C      -7.343437      2.281503     -0.625170
  C      -6.628188      1.708866     -1.653157
  C      -5.361406      1.135594     -1.401265
  C      -4.819454      1.134832     -0.131073
  C      -5.526351      1.713294      0.953411
  C      -3.899306     -0.300449      6.220133
  C      -5.010205     -0.256281      7.268974
  O      -5.764498      0.977971      7.221872
  C      -6.786490      0.990613      6.331981
  O      -7.031198      0.063893      5.579816
  C      -7.575919      2.276083      6.408856
  N      -7.070117      3.228319      7.184187
  C      -7.745372      4.400840      7.248978
  N      -8.839825      4.729133      6.592184
  C      -9.374213      3.769468      5.786401
  C     -10.535922      4.089438      5.040706
  C     -11.111464      3.143341      4.222986
  C     -10.557249      1.844230      4.132516
  C      -9.424321      1.500539      4.839305
  C      -8.787842      2.459252      5.672610
  H      -3.561119      3.663137      8.294304
  H      -4.295459      3.030913      6.812038
  H      -3.390806      5.951098      6.930712
  H      -4.969511      5.389717      7.579866
  H      -7.894105      6.984935      2.530056
  H      -5.741497      5.313589     -1.165004
  H      -3.561013      4.157329     -1.549751
  H      -1.993007      3.779685      0.346963
  H      -2.579085      4.526773      2.634301
  H      -1.854142     -0.750267      4.094894
  H      -0.234314     -0.755738      3.387142
  H      -1.440218     -0.440891      1.473393
  H      -1.202179      1.277855      1.918613
  H      -7.556195      3.501095      3.636479
  H      -8.318665      2.742699     -0.783337
  H      -7.034880      1.699102     -2.665475
  H      -4.800679      0.688541     -2.223629
  H      -3.843596      0.688652      0.033214
  H      -4.340601     -0.080620      5.239674
  H      -3.537368     -1.348019      6.187975
  H      -5.692543     -1.103805      7.118084
  H      -4.606759     -0.289759      8.288619
  H      -7.324879      5.158688      7.916849
  H     -10.945325      5.094724      5.143635
  H     -12.002862      3.389935      3.644189
  H     -11.032973      1.103395      3.488214
  H      -8.997657      0.505488      4.752810
  N      -1.092453      3.602095      4.292834
  H      -1.222712      4.598097      4.482067
  H      -0.501556      3.475459      3.469301
98
Coordinates from ORCA-job orca E -6652.243988404947
  N      -2.264613      3.572766      6.645658
  Mo     -2.003730      2.116568      5.355000
  N      -2.788862      0.610457      6.447362
  C      -1.934613      0.121114      7.529267
  C      -1.026671      1.231187      8.032702
  N      -0.367648      1.907880      6.872210
  C       0.073606      3.293497      7.204542
  C      -1.169046      4.173943      7.383920
  C       0.767732      1.089120      6.348229
  C       0.733845      1.161737      4.823681
  N      -0.649386      1.007251      4.444108
  H      -0.951485      5.200100      7.038693
  H      -1.453065      4.251506      8.449250
  H       0.672403      3.642988      6.355934
  H       0.705705      3.285588      8.107334
  H       1.367453      0.375416      4.384080
  H       1.126415      2.139141      4.487486
  H       0.607046      0.049671      6.661441
  H       1.716265      1.442699      6.780049
  H      -2.519170     -0.262182      8.383562
  H      -1.334639     -0.737241      7.160763
  H      -1.625669      1.981633      8.561974
  H      -0.258721      0.848530      8.723752
  C      -3.599382      3.788675      7.176081
  C      -4.163030      5.173964      6.856796
  O      -4.772080      5.200594      5.543466
  C      -4.074642      5.730758      4.524092
  O      -2.923184      6.127136      4.578729
  C      -4.926813      5.809601      3.278939
  N      -6.116508      6.370835      3.434316
  C      -6.862827      6.536540      2.308553
  N      -6.547031      6.177018      1.079461
  C      -5.340112      5.562434      0.915043
  C      -4.970992      5.100915     -0.373256
  C      -3.770775      4.447927     -0.552923
  C      -2.895988      4.233321      0.539853
  C      -3.221204      4.678758      1.803918
  C      -4.448593      5.354165      2.017875
  C      -1.069862     -0.069005      3.561688
  C      -1.634000      0.402075      2.209999
  O      -3.091341      0.499010      2.080941
  C      -3.769490      1.384845      2.811632
  O      -3.325228      1.799864      3.920110
  C      -5.078070      1.840433      2.328203
  N      -5.790246      2.483755      3.262947
  C      -6.977345      2.999249      2.892436
  N      -7.538740      2.944211      1.695098
  C      -6.827769      2.311155      0.721265
  C      -7.374005      2.282054     -0.586447
  C      -6.680626      1.685714     -1.616031
  C      -5.421169      1.093465     -1.372418
  C      -4.862796      1.100822     -0.109117
  C      -5.545869      1.706065      0.975957
  C      -3.893863     -0.293714      6.163175
  C      -5.018353     -0.273449      7.196513
  O      -5.769643      0.962148      7.166198
  C      -6.793421      0.989593      6.279979
  O      -7.039066      0.078575      5.509332
  C      -7.588071      2.269766      6.389251
  N      -7.071238      3.216941      7.163553
  C      -7.752670      4.384302      7.255742
  N      -8.866092      4.710307      6.630706
  C      -9.412695      3.755358      5.827227
  C     -10.598038      4.072035      5.118348
  C     -11.186003      3.129998      4.304590
  C     -10.619741      1.838765      4.180568
  C      -9.463969      1.498810      4.851313
  C      -8.816728      2.452780      5.681403
  H      -3.589986      3.664072      8.277446
  H      -4.301496      3.037841      6.781452
  H      -3.396098      5.956624      6.922742
  H      -4.983483      5.395830      7.549224
  H      -7.832898      7.019764      2.453903
  H      -5.666253      5.268805     -1.196182
  H      -3.497009      4.080403     -1.542957
  H      -1.953543      3.707272      0.375648
  H      -2.552112      4.496757      2.646145
  H      -1.810534     -0.727219      4.049377
  H      -0.191799     -0.697695      3.338005
  H      -1.385637     -0.326358      1.429252
  H      -1.212350      1.381715      1.943847
  H      -7.525668      3.537874      3.667969
  H      -8.344132      2.755786     -0.738541
  H      -7.099843      1.671009     -2.623210
  H      -4.879154      0.625458     -2.195659
  H      -3.892835      0.640254      0.049546
  H      -4.321541     -0.056764      5.180946
  H      -3.526243     -1.338782      6.116947
  H      -5.698257     -1.116864      7.014665
  H      -4.630206     -0.331671      8.221174
  H      -7.321101      5.138573      7.920589
  H     -11.015078      5.071410      5.245278
  H     -12.096239      3.373973      3.754628
  H     -11.105270      1.101135      3.539869
  H      -9.030246      0.509079      4.740357
  N      -1.063516      3.621716      4.311291
  H      -1.196400      4.616993      4.502660
  H      -0.454259      3.499077      3.500891
98
Coordinates from ORCA-job orca E -6652.244255561212
  N      -2.262463      3.572543      6.647412
  Mo     -1.989919      2.124345      5.351625
  N      -2.792354      0.614323      6.426700
  C      -1.952879      0.115779      7.514747
  C      -1.048143      1.219996      8.035307
  N      -0.371910      1.901285      6.887221
  C       0.068105      3.283581      7.233553
  C      -1.174116      4.166439      7.401918
  C       0.767809      1.082616      6.372980
  C       0.752244      1.160404      4.848210
  N      -0.627295      1.013178      4.452831
  H      -0.949449      5.193756      7.064638
  H      -1.470771      4.238996      8.464223
  H       0.679522      3.636071      6.395340
  H       0.686859      3.268725      8.145408
  H       1.386970      0.372141      4.413758
  H       1.154540      2.136471      4.519000
  H       0.601903      0.042417      6.681038
  H       1.711964      1.432452      6.817332
  H      -2.548882     -0.271238      8.359533
  H      -1.350929     -0.741723      7.147310
  H      -1.651110      1.969646      8.561063
  H      -0.290711      0.830302      8.734042
  C      -3.603301      3.788149      7.161243
  C      -4.161449      5.175317      6.840519
  O      -4.760770      5.208523      5.523015
  C      -4.056449      5.744366      4.511935
  O      -2.905351      6.140416      4.576016
  C      -4.902078      5.833003      3.262218
  N      -6.088156      6.402144      3.413098
  C      -6.833215      6.564600      2.285531
  N      -6.520128      6.192762      1.059757
  C      -5.316109      5.571134      0.900011
  C      -4.949394      5.096597     -0.384349
  C      -3.751171      4.438578     -0.558971
  C      -2.874600      4.234039      0.534307
  C      -3.197647      4.692401      1.794372
  C      -4.424605      5.369446      2.003877
  C      -1.040646     -0.042292      3.542511
  C      -1.609002      0.463524      2.205094
  O      -3.068176      0.517414      2.080375
  C      -3.755924      1.397396      2.808661
  O      -3.304694      1.826711      3.909809
  C      -5.072002      1.837873      2.333388
  N      -5.775506      2.492391      3.267285
  C      -6.963651      3.007681      2.900869
  N      -7.532731      2.946168      1.707604
  C      -6.833625      2.296516      0.736111
  C      -7.391483      2.253678     -0.566200
  C      -6.714937      1.632247     -1.592077
  C      -5.461060      1.027813     -1.349759
  C      -4.889955      1.050962     -0.092280
  C      -5.554331      1.684632      0.988161
  C      -3.894325     -0.285266      6.117294
  C      -5.028384     -0.283169      7.139855
  O      -5.775018      0.954485      7.128480
  C      -6.788974      1.001930      6.233488
  O      -7.023685      0.108926      5.438458
  C      -7.588278      2.277665      6.365941
  N      -7.061662      3.224870      7.133257
  C      -7.748255      4.387638      7.243709
  N      -8.878868      4.707632      6.646832
  C      -9.436764      3.751857      5.851885
  C     -10.643042      4.060420      5.175597
  C     -11.241622      3.117422      4.370464
  C     -10.664628      1.833294      4.222953
  C      -9.489471      1.500991      4.863131
  C      -8.832367      2.455854      5.684364
  H      -3.607193      3.659361      8.262070
  H      -4.301536      3.039978      6.754960
  H      -3.394449      5.956967      6.915506
  H      -4.987598      5.395755      7.526506
  H      -7.800829      7.053704      2.427312
  H      -5.645044      5.258388     -1.208147
  H      -3.477867      4.063478     -1.546322
  H      -1.932860      3.705295      0.374153
  H      -2.524783      4.522968      2.636325
  H      -1.778042     -0.716962      4.013045
  H      -0.159094     -0.659982      3.303576
  H      -1.335609     -0.226263      1.398360
  H      -1.217271      1.465686      1.979138
  H      -7.507153      3.551604      3.676444
  H      -8.358101      2.735137     -0.716863
  H      -7.144168      1.605429     -2.594782
  H      -4.933814      0.537051     -2.169328
  H      -3.925150      0.579507      0.065660
  H      -4.312682     -0.028766      5.136633
  H      -3.527438     -1.329851      6.054868
  H      -5.707257     -1.120963      6.929646
  H      -4.653611     -0.364671      8.167968
  H      -7.306125      5.143095      7.900496
  H     -11.067271      5.054496      5.319855
  H     -12.168348      3.355181      3.845924
  H     -11.157660      1.094992      3.588882
  H      -9.048249      0.516722      4.733704
  N      -1.028707      3.628709      4.329047
  H      -1.165726      4.623977      4.517508
  H      -0.407202      3.506739      3.528230
98
Coordinates from ORCA-job orca E -6652.244439384508
  N      -2.264005      3.579643      6.651644
  Mo     -1.980631      2.146416      5.343159
  N      -2.800100      0.627321      6.394974
  C      -1.974418      0.113840      7.485499
  C      -1.071001      1.208108      8.027777
  N      -0.379939      1.900491      6.895226
  C       0.058463      3.277829      7.262687
  C      -1.183180      4.162174      7.425108
  C       0.763567      1.084606      6.385760
  C       0.765584      1.173809      4.861739
  N      -0.610132      1.037609      4.450005
  H      -0.951841      5.192410      7.101326
  H      -1.492271      4.224319      8.484606
  H       0.681542      3.637893      6.436398
  H       0.664309      3.251456      8.182812
  H       1.399866      0.384124      4.429205
  H       1.179301      2.148934      4.543122
  H       0.592938      0.042267      6.683990
  H       1.703494      1.428515      6.843554
  H      -2.581047     -0.279357      8.319683
  H      -1.372069     -0.742459      7.115302
  H      -1.675858      1.953955      8.556652
  H      -0.322688      0.806215      8.729547
  C      -3.610534      3.797081      7.148889
  C      -4.160045      5.186157      6.823407
  O      -4.737568      5.218800      5.496725
  C      -4.017431      5.751425      4.496141
  O      -2.872902      6.162626      4.580281
  C      -4.844897      5.830487      3.233863
  N      -6.032867      6.400702      3.361729
  C      -6.766791      6.539433      2.223464
  N      -6.443562      6.138380      1.009956
  C      -5.236472      5.516654      0.874636
  C      -4.858643      5.010770     -0.394358
  C      -3.656054      4.354611     -0.543737
  C      -2.784473      4.185241      0.559697
  C      -3.118964      4.673515      1.805528
  C      -4.352577      5.346070      1.989483
  C      -1.014779      0.012416      3.501489
  C      -1.583546      0.558805      2.180022
  O      -3.042971      0.590831      2.051572
  C      -3.744421      1.446075      2.795931
  O      -3.290245      1.881874      3.894457
  C      -5.071486      1.868564      2.339135
  N      -5.765772      2.522491      3.280627
  C      -6.962659      3.027476      2.930221
  N      -7.547339      2.960589      1.744798
  C      -6.860276      2.306698      0.767384
  C      -7.438155      2.250843     -0.525485
  C      -6.778550      1.617130     -1.554993
  C      -5.522947      1.011307     -1.325088
  C      -4.931473      1.048766     -0.077474
  C      -5.575924      1.699381      1.004527
  C      -3.898287     -0.268943      6.059393
  C      -5.041312     -0.292173      7.072626
  O      -5.791015      0.944230      7.082493
  C      -6.810662      1.001786      6.194229
  O      -7.050687      0.118841      5.389329
  C      -7.608788      2.276150      6.344202
  N      -7.065604      3.226488      7.095503
  C      -7.755504      4.385810      7.223635
  N      -8.908830      4.695769      6.665886
  C      -9.484871      3.735438      5.889150
  C     -10.718195      4.031344      5.257748
  C     -11.332330      3.084666      4.468774
  C     -10.743000      1.809684      4.291991
  C      -9.542583      1.489296      4.889897
  C      -8.871636      2.447315      5.696069
  H      -3.629412      3.664711      8.249075
  H      -4.305714      3.052824      6.730808
  H      -3.392848      5.966141      6.911328
  H      -4.996617      5.407446      7.496381
  H      -7.735120      7.032520      2.345322
  H      -5.549352      5.147735     -1.226800
  H      -3.373679      3.956109     -1.519381
  H      -1.838326      3.658671      0.419506
  H      -2.448901      4.534588      2.655207
  H      -1.749796     -0.681244      3.947939
  H      -0.129301     -0.592289      3.245130
  H      -1.291815     -0.093029      1.348559
  H      -1.212102      1.577322      1.996827
  H      -7.499746      3.568656      3.712280
  H      -8.407064      2.730967     -0.665894
  H      -7.223875      1.579584     -2.550314
  H      -5.011154      0.507125     -2.146300
  H      -3.966378      0.574467      0.071812
  H      -4.310689      0.007816      5.082078
  H      -3.527765     -1.311003      5.977733
  H      -5.715993     -1.125353      6.833734
  H      -4.676894     -0.398799      8.102050
  H      -7.296162      5.146782      7.862091
  H     -11.149923      5.019191      5.421914
  H     -12.280431      3.312832      3.979371
  H     -11.247166      1.068901      3.669769
  H      -9.093364      0.511683      4.738395
  N      -1.001268      3.655228      4.348400
  H      -1.132393      4.649426      4.546691
  H      -0.368348      3.537977      3.556163
98
Coordinates from ORCA-job orca E -6652.244543310032
  N      -2.265952      3.579461      6.647024
  Mo     -1.972952      2.154553      5.332651
  N      -2.805145      0.631948      6.371696
  C      -1.988220      0.109445      7.463914
  C      -1.086878      1.198122      8.020562
  N      -0.385849      1.897280      6.898865
  C       0.050355      3.271899      7.278322
  C      -1.191936      4.156027      7.434182
  C       0.762187      1.084607      6.394564
  C       0.775701      1.176584      4.870800
  N      -0.596965      1.043665      4.449387
  H      -0.957089      5.188286      7.119728
  H      -1.510770      4.211121      8.491095
  H       0.681397      3.636125      6.459768
  H       0.647125      3.239725      8.204284
  H       1.410601      0.384975      4.442649
  H       1.195649      2.150385      4.555841
  H       0.592071      0.041298      6.689563
  H       1.698590      1.429110      6.859003
  H      -2.601270     -0.287341      8.291540
  H      -1.384896     -0.746142      7.093155
  H      -1.694382      1.941025      8.550640
  H      -0.345096      0.789132      8.725321
  C      -3.615540      3.787376      7.141085
  C      -4.166143      5.179280      6.828445
  O      -4.742284      5.227622      5.501617
  C      -4.017689      5.772001      4.510541
  O      -2.867888      6.167087      4.601306
  C      -4.837514      5.861719      3.243939
  N      -6.017117      6.450399      3.364670
  C      -6.741075      6.601526      2.221631
  N      -6.418350      6.191948      1.010979
  C      -5.219209      5.553402      0.882514
  C      -4.840373      5.043410     -0.384553
  C      -3.642998      4.376656     -0.528264
  C      -2.778721      4.198553      0.579325
  C      -3.114981      4.688585      1.823964
  C      -4.343066      5.373450      2.001804
  C      -0.994534      0.030711      3.484666
  C      -1.560292      0.594023      2.168678
  O      -3.019300      0.612209      2.036755
  C      -3.728914      1.462528      2.778687
  O      -3.276779      1.909035      3.874274
  C      -5.060851      1.869349      2.322654
  N      -5.750687      2.540260      3.255232
  C      -6.953003      3.031215      2.903930
  N      -7.546725      2.936001      1.724949
  C      -6.865606      2.261125      0.757429
  C      -7.456645      2.167620     -0.527314
  C      -6.806024      1.506407     -1.545273
  C      -5.546010      0.910648     -1.311270
  C      -4.941201      0.985818     -0.071807
  C      -5.576200      1.665455      0.997636
  C      -3.903804     -0.259865      6.024421
  C      -5.047499     -0.299490      7.037871
  O      -5.799416      0.936230      7.068378
  C      -6.812565      1.010839      6.173128
  O      -7.047694      0.142781      5.350625
  C      -7.609655      2.283412      6.337333
  N      -7.058143      3.231033      7.085600
  C      -7.747092      4.389750      7.224664
  N      -8.908904      4.699548      6.684544
  C      -9.493762      3.741475      5.911681
  C     -10.736332      4.037137      5.298849
  C     -11.356895      3.094178      4.510688
  C     -10.764384      1.823444      4.315273
  C      -9.555590      1.502881      4.895755
  C      -8.878990      2.456755      5.702279
  H      -3.638192      3.644107      8.239770
  H      -4.307714      3.045766      6.713449
  H      -3.399534      5.958922      6.925255
  H      -5.003627      5.392650      7.503055
  H      -7.700417      7.113975      2.336967
  H      -5.524704      5.188597     -1.220820
  H      -3.357988      3.977413     -1.502767
  H      -1.835549      3.665745      0.442851
  H      -2.450730      4.542740      2.676578
  H      -1.729320     -0.672140      3.917226
  H      -0.105917     -0.567815      3.224656
  H      -1.259803     -0.040133      1.326825
  H      -1.197973      1.618805      2.004980
  H      -7.485679      3.587656      3.678202
  H      -8.428888      2.640183     -0.670511
  H      -7.261733      1.439020     -2.534280
  H      -5.041725      0.383633     -2.122698
  H      -3.973374      0.517677      0.081241
  H      -4.318898      0.030216      5.052011
  H      -3.533051     -1.300581      5.927881
  H      -5.721781     -1.128302      6.783542
  H      -4.684205     -0.423956      8.065429
  H      -7.279256      5.150516      7.856966
  H     -11.169531      5.022078      5.475936
  H     -12.312361      3.322295      4.035917
  H     -11.272847      1.085938      3.692743
  H      -9.103886      0.528909      4.729481
  N      -0.977610      3.666310      4.357691
  H      -1.109798      4.660063      4.557856
  H      -0.333082      3.550902      3.574100
98
Coordinates from ORCA-job orca E -6652.244617564049
  N      -2.257796      3.581230      6.653159
  Mo     -1.967724      2.159177      5.336613
  N      -2.811232      0.638392      6.370079
  C      -1.997704      0.106716      7.460082
  C      -1.092373      1.188694      8.023734
  N      -0.385514      1.889974      6.907681
  C       0.054555      3.261679      7.293675
  C      -1.184830      4.150860      7.447072
  C       0.761592      1.076053      6.402691
  C       0.776650      1.167470      4.878490
  N      -0.596055      1.040931      4.455961
  H      -0.944124      5.183163      7.137306
  H      -1.507935      4.203666      8.502719
  H       0.690386      3.625562      6.478789
  H       0.647109      3.224158      8.222095
  H       1.407445      0.371495      4.452174
  H       1.203234      2.138206      4.562879
  H       0.591826      0.032869      6.698299
  H       1.698577      1.420358      6.866042
  H      -2.612843     -0.291366      8.285588
  H      -1.397425     -0.749772      7.086301
  H      -1.697740      1.931421      8.556608
  H      -0.354692      0.772149      8.728448
  C      -3.609309      3.791175      7.142110
  C      -4.159441      5.180035      6.815803
  O      -4.729868      5.214652      5.485574
  C      -4.006384      5.756529      4.491809
  O      -2.860768      6.163289      4.582480
  C      -4.827877      5.832890      3.224825
  N      -6.021852      6.391210      3.349705
  C      -6.752959      6.525330      2.209008
  N      -6.424962      6.122492      0.997560
  C      -5.208968      5.517545      0.863906
  C      -4.820519      5.021740     -0.405804
  C      -3.601963      4.396076     -0.557001
  C      -2.727281      4.244171      0.546171
  C      -3.074378      4.717789      1.794294
  C      -4.323289      5.361860      1.979606
  C      -0.996490      0.037580      3.482594
  C      -1.560958      0.614618      2.171924
  O      -3.019741      0.629997      2.042708
  C      -3.730484      1.479568      2.783460
  O      -3.275949      1.932890      3.875025
  C      -5.066160      1.879229      2.329371
  N      -5.754236      2.551932      3.261663
  C      -6.957408      3.041625      2.911703
  N      -7.553322      2.943580      1.734113
  C      -6.874334      2.266232      0.766951
  C      -7.468262      2.169921     -0.516306
  C      -6.819199      1.508093     -1.534756
  C      -5.556846      0.916185     -1.303113
  C      -4.948928      0.994523     -0.065303
  C      -5.583334      1.672974      1.005456
  C      -3.912193     -0.246940      6.015127
  C      -5.056797     -0.294637      7.027826
  O      -5.812021      0.939196      7.067146
  C      -6.808531      1.028783      6.154559
  O      -7.025422      0.176503      5.310743
  C      -7.613878      2.294041      6.331059
  N      -7.061765      3.243382      7.076655
  C      -7.756774      4.397256      7.224661
  N      -8.927563      4.699100      6.699768
  C      -9.513805      3.738718      5.930700
  C     -10.765774      4.026035      5.333283
  C     -11.386421      3.081573      4.546904
  C     -10.784439      1.817551      4.337910
  C      -9.566801      1.504679      4.903951
  C      -8.890355      2.460278      5.708621
  H      -3.635676      3.654854      8.241493
  H      -4.300238      3.047411      6.716514
  H      -3.394321      5.961456      6.908533
  H      -5.000368      5.397593      7.484939
  H      -7.723474      7.015137      2.327746
  H      -5.512799      5.147028     -1.238844
  H      -3.306877      4.010269     -1.533969
  H      -1.766216      3.746226      0.403052
  H      -2.402048      4.589570      2.643249
  H      -1.733209     -0.668134      3.907430
  H      -0.109339     -0.561284      3.218060
  H      -1.262161     -0.010159      1.322516
  H      -1.198487      1.640807      2.018616
  H      -7.487533      3.600987      3.685381
  H      -8.441706      2.640449     -0.657514
  H      -7.277196      1.437972     -2.522499
  H      -5.053030      0.389773     -2.115228
  H      -3.978756      0.530825      0.085145
  H      -4.328363      0.053622      5.046255
  H      -3.545099     -1.287825      5.907854
  H      -5.729365     -1.122683      6.765752
  H      -4.696060     -0.425781      8.055266
  H      -7.285792      5.161602      7.850374
  H     -11.205684      5.006113      5.520219
  H     -12.349127      3.303436      4.083826
  H     -11.292342      1.078985      3.716029
  H      -9.107402      0.536329      4.726447
  N      -0.958734      3.670402      4.372593
  H      -1.094048      4.664199      4.569827
  H      -0.309270      3.554493      3.593404
98
Coordinates from ORCA-job orca E -6652.244651068091
  N      -2.242786      3.587076      6.651228
  Mo     -1.958606      2.162277      5.336361
  N      -2.812970      0.646924      6.369490
  C      -2.001689      0.110774      7.459331
  C      -1.090942      1.187744      8.024848
  N      -0.379244      1.885654      6.910062
  C       0.067173      3.255158      7.296192
  C      -1.168062      4.150529      7.447476
  C       0.764670      1.066286      6.406653
  C       0.780671      1.153592      4.882359
  N      -0.592544      1.034400      4.459539
  H      -0.921245      5.181683      7.138631
  H      -1.493011      4.204844      8.502418
  H       0.705819      3.615447      6.482032
  H       0.658229      3.214924      8.225425
  H       1.406335      0.351772      4.459238
  H       1.214426      2.120161      4.563710
  H       0.591790      0.024401      6.705159
  H       1.703028      1.408728      6.868594
  H      -2.618278     -0.285533      8.284671
  H      -1.404965     -0.748006      7.085109
  H      -1.692663      1.933146      8.558234
  H      -0.356354      0.766346      8.729853
  C      -3.593499      3.804373      7.140609
  C      -4.134233      5.198615      6.819942
  O      -4.705935      5.242552      5.490473
  C      -3.982412      5.784485      4.496453
  O      -2.836426      6.189746      4.586173
  C      -4.806465      5.862522      3.231375
  N      -5.995889      6.430928      3.356976
  C      -6.731668      6.560276      2.218720
  N      -6.414705      6.139528      1.010425
  C      -5.204379      5.523016      0.876685
  C      -4.830139      5.005101     -0.388256
  C      -3.617342      4.367974     -0.539686
  C      -2.735092      4.226370      0.558801
  C      -3.069337      4.719909      1.802759
  C      -4.311987      5.375605      1.988264
  C      -0.995612      0.038063      3.480516
  C      -1.556252      0.619592      2.170644
  O      -3.014670      0.646164      2.040410
  C      -3.726735      1.489817      2.786308
  O      -3.271574      1.950032      3.874853
  C      -5.066072      1.882262      2.335116
  N      -5.756581      2.547700      3.270669
  C      -6.964004      3.029817      2.925183
  N      -7.562857      2.929651      1.749281
  C      -6.880641      2.261817      0.778105
  C      -7.475919      2.167324     -0.504541
  C      -6.822806      1.516855     -1.527639
  C      -5.555072      0.934413     -1.301468
  C      -4.946024      1.010433     -0.064184
  C      -5.584525      1.677522      1.011456
  C      -3.913958     -0.236048      6.009716
  C      -5.064256     -0.284918      7.015832
  O      -5.824888      0.946204      7.048215
  C      -6.819536      1.029118      6.132717
  O      -7.034050      0.173081      5.292485
  C      -7.626603      2.293819      6.301204
  N      -7.068844      3.255028      7.027545
  C      -7.766033      4.408931      7.167392
  N      -8.945810      4.697800      6.655682
  C      -9.537743      3.724947      5.906704
  C     -10.800314      3.997539      5.324947
  C     -11.426005      3.040520      4.557942
  C     -10.818389      1.778515      4.352885
  C      -9.590733      1.479582      4.904694
  C      -8.910223      2.447456      5.690729
  H      -3.620462      3.664579      8.239462
  H      -4.289511      3.066707      6.712894
  H      -3.363613      5.974304      6.915443
  H      -4.973113      5.419049      7.490519
  H      -7.697441      7.059232      2.337615
  H      -5.528490      5.122715     -1.217366
  H      -3.332600      3.965235     -1.512909
  H      -1.778628      3.719709      0.415463
  H      -2.392706      4.596045      2.649023
  H      -1.735613     -0.666464      3.901642
  H      -0.110369     -0.563284      3.214970
  H      -1.262206     -0.006964      1.320905
  H      -1.186908      1.643367      2.017231
  H      -7.497406      3.579704      3.703198
  H      -8.453487      2.630494     -0.641651
  H      -7.281562      1.448597     -2.515104
  H      -5.047807      0.417546     -2.117619
  H      -3.971207      0.555309      0.081841
  H      -4.325639      0.066206      5.039343
  H      -3.547393     -1.277123      5.902649
  H      -5.732924     -1.115702      6.752076
  H      -4.709258     -0.412415      8.045667
  H      -7.289079      5.184805      7.774232
  H     -11.243668      4.976922      5.507217
  H     -12.396676      3.251233      4.106416
  H     -11.329895      1.030386      3.745454
  H      -9.127433      0.512346      4.730627
  N      -0.938887      3.666531      4.372367
  H      -1.072164      4.661382      4.565016
  H      -0.285738      3.545193      3.597053
98
Coordinates from ORCA-job orca E -6652.244662370930
  N      -2.257382      3.586406      6.654556
  Mo     -1.966468      2.170731      5.330623
  N      -2.816276      0.645876      6.352852
  C      -1.999994      0.103917      7.436572
  C      -1.095322      1.181206      8.011925
  N      -0.386840      1.891309      6.903073
  C       0.053517      3.259984      7.298935
  C      -1.185754      4.148785      7.455989
  C       0.761447      1.081154      6.393582
  C       0.775212      1.177282      4.869628
  N      -0.597983      1.053006      4.447836
  H      -0.942999      5.183136      7.154942
  H      -1.511989      4.194123      8.510850
  H       0.690471      3.628980      6.487278
  H       0.645382      3.215740      8.227540
  H       1.404652      0.380971      4.441629
  H       1.203494      2.147844      4.556407
  H       0.595322      0.036575      6.686268
  H       1.698420      1.427164      6.855536
  H      -2.612551     -0.304529      8.259060
  H      -1.398157     -0.747130      7.053182
  H      -1.701836      1.918826      8.550849
  H      -0.359025      0.758244      8.714146
  C      -3.608929      3.793204      7.147983
  C      -4.155655      5.187036      6.835731
  O      -4.724618      5.233054      5.505569
  C      -3.997615      5.778318      4.515499
  O      -2.856525      6.194694      4.614469
  C      -4.810642      5.845390      3.243448
  N      -6.005848      6.404739      3.354468
  C      -6.730092      6.524037      2.207949
  N      -6.396669      6.101171      1.004500
  C      -5.181216      5.491886      0.886652
  C      -4.789858      4.971071     -0.371981
  C      -3.571474      4.341077     -0.507197
  C      -2.701669      4.207818      0.602252
  C      -3.052503      4.704555      1.840327
  C      -4.300248      5.355110      2.008577
  C      -0.997847      0.055843      3.468822
  C      -1.559906      0.636213      2.159133
  O      -3.018313      0.663023      2.030129
  C      -3.731074      1.508145      2.773852
  O      -3.279982      1.965665      3.863923
  C      -5.071672      1.896346      2.319793
  N      -5.766281      2.558273      3.254655
  C      -6.979684      3.027187      2.911067
  N      -7.583310      2.910843      1.739077
  C      -6.896039      2.248793      0.767519
  C      -7.496911      2.138686     -0.511409
  C      -6.838835      1.494535     -1.535251
  C      -5.560212      0.934607     -1.313856
  C      -4.946632      1.023870     -0.079703
  C      -5.590849      1.683414      0.997490
  C      -3.919259     -0.233872      5.994192
  C      -5.061682     -0.289079      7.008416
  O      -5.821539      0.942105      7.052193
  C      -6.817008      1.030119      6.138199
  O      -7.037646      0.174963      5.298737
  C      -7.613170      2.301593      6.303581
  N      -7.041794      3.264858      7.016850
  C      -7.727641      4.426501      7.148802
  N      -8.907204      4.721114      6.639986
  C      -9.512614      3.746087      5.904996
  C     -10.775744      4.024324      5.326965
  C     -11.415233      3.064322      4.575173
  C     -10.821918      1.793628      4.382584
  C      -9.594016      1.489257      4.930738
  C      -8.899331      2.460066      5.700451
  H      -3.633739      3.646291      8.245880
  H      -4.301871      3.054887      6.716199
  H      -3.387526      5.964818      6.935020
  H      -4.995610      5.401392      7.506757
  H      -7.700987      7.015800      2.314249
  H      -5.479915      5.080327     -1.209064
  H      -3.273029      3.936262     -1.475365
  H      -1.740974      3.705693      0.471840
  H      -2.385975      4.585016      2.695410
  H      -1.736365     -0.651491      3.888003
  H      -0.110776     -0.543002      3.203822
  H      -1.269406      0.007076      1.310131
  H      -1.187603      1.658630      2.002079
  H      -7.516742      3.573391      3.689660
  H      -8.482329      2.585837     -0.645312
  H      -7.301405      1.414686     -2.520077
  H      -5.048173      0.424477     -2.131247
  H      -3.964030      0.584995      0.062759
  H      -4.338206      0.073747      5.028638
  H      -3.553414     -1.274368      5.877878
  H      -5.733021     -1.119229      6.749211
  H      -4.697389     -0.419828      8.034670
  H      -7.241445      5.203575      7.746438
  H     -11.208281      5.010210      5.499852
  H     -12.386051      3.279279      4.126003
  H     -11.344796      1.043182      3.787876
  H      -9.141058      0.515407      4.766376
  N      -0.949802      3.685668      4.376214
  H      -1.077415      4.678151      4.584440
  H      -0.300438      3.572931      3.596456
98
Coordinates from ORCA-job orca E -6652.244699732221
  N      -2.247109      3.586408      6.652377
  Mo     -1.962494      2.164138      5.333861
  N      -2.814683      0.645891      6.363618
  C      -1.997594      0.107426      7.448583
  C      -1.089350      1.185084      8.017459
  N      -0.380772      1.887960      6.903990
  C       0.064330      3.257216      7.292351
  C      -1.172109      4.149744      7.448628
  C       0.764123      1.071898      6.396380
  C       0.775373      1.161231      4.872133
  N      -0.599061      1.039088      4.453350
  H      -0.927620      5.182196      7.142474
  H      -1.495627      4.200466      8.504119
  H       0.699947      3.620969      6.477251
  H       0.658773      3.215610      8.219404
  H       1.401824      0.361366      4.446437
  H       1.205472      2.129290      4.553906
  H       0.594936      0.029206      6.693918
  H       1.702876      1.416940      6.855396
  H      -2.609700     -0.296077      8.273791
  H      -1.398257     -0.746537      7.067811
  H      -1.693102      1.926917      8.553637
  H      -0.353000      0.763661      8.720551
  C      -3.596277      3.796891      7.149890
  C      -4.140786      5.191265      6.837620
  O      -4.718782      5.237461      5.511496
  C      -3.995673      5.776987      4.515332
  O      -2.849124      6.180624      4.603971
  C      -4.818890      5.851680      3.250232
  N      -6.012951      6.410598      3.374835
  C      -6.745990      6.539615      2.235072
  N      -6.420692      6.129542      1.024924
  C      -5.205810      5.522281      0.892385
  C      -4.822106      5.016922     -0.374904
  C      -3.604645      4.388689     -0.525212
  C      -2.728004      4.242465      0.577143
  C      -3.070829      4.724931      1.823074
  C      -4.317569      5.373014      2.007053
  C      -1.003666      0.034796      3.483457
  C      -1.563722      0.603233      2.168019
  O      -3.022136      0.646095      2.038925
  C      -3.729680      1.497984      2.780059
  O      -3.278566      1.957262      3.868979
  C      -5.066741      1.893781      2.322184
  N      -5.758292      2.563351      3.253820
  C      -6.969597      3.036160      2.908225
  N      -7.572711      2.919106      1.736086
  C      -6.888096      2.250182      0.767351
  C      -7.488588      2.138940     -0.511712
  C      -6.832335      1.489669     -1.533452
  C      -5.556168      0.925158     -1.309663
  C      -4.943466      1.014483     -0.075045
  C      -5.585832      1.679216      1.000062
  C      -3.919611     -0.234489      6.011981
  C      -5.060725     -0.281543      7.028162
  O      -5.820912      0.949862      7.063419
  C      -6.818202      1.028654      6.150477
  O      -7.039662      0.165651      5.319266
  C      -7.617998      2.299161      6.306716
  N      -7.057164      3.263151      7.027209
  C      -7.747661      4.422918      7.151986
  N      -8.921798      4.715071      6.629408
  C      -9.516574      3.738855      5.887481
  C     -10.773564      4.014192      5.294807
  C     -11.402172      3.052580      4.535891
  C     -10.803861      1.783200      4.350249
  C      -9.581408      1.481927      4.912207
  C      -8.897776      2.454610      5.689410
  H      -3.617398      3.652434      8.248256
  H      -4.292134      3.059119      6.721922
  H      -3.369660      5.966877      6.930491
  H      -4.975520      5.409441      7.513971
  H      -7.715889      7.030681      2.352852
  H      -5.517607      5.135868     -1.206160
  H      -3.312531      3.995014     -1.499888
  H      -1.768082      3.742233      0.434713
  H      -2.398223      4.596674      2.672032
  H      -1.744814     -0.665150      3.910205
  H      -0.119324     -0.570228      3.223320
  H      -1.280704     -0.040419      1.327245
  H      -1.181138      1.619464      1.996660
  H      -7.501891      3.592932      3.682569
  H      -8.471846      2.590128     -0.647741
  H      -7.294332      1.409411     -2.518545
  H      -5.045419      0.411317     -2.125525
  H      -3.962847      0.571783      0.069332
  H      -4.338823      0.066728      5.044498
  H      -3.554820     -1.276156      5.902509
  H      -5.732894     -1.113362      6.777187
  H      -4.694044     -0.404573      8.054618
  H      -7.270418      5.200846      7.755505
  H     -11.210447      4.999039      5.462625
  H     -12.368419      3.265104      4.075813
  H     -11.318522      1.031407      3.750109
  H      -9.124499      0.508986      4.753540
  N      -0.945514      3.673033      4.369897
  H      -1.070533      4.666621      4.574740
  H      -0.301414      3.556478      3.586357
98
Coordinates from ORCA-job orca E -6652.244714965751
  N      -2.245861      3.586156      6.651636
  Mo     -1.957630      2.164196      5.333831
  N      -2.816505      0.646381      6.358293
  C      -2.003200      0.105174      7.444721
  C      -1.096509      1.181216      8.018931
  N      -0.382241      1.884904      6.909441
  C       0.062606      3.253145      7.301341
  C      -1.173380      4.147223      7.453048
  C       0.763975      1.068306      6.405415
  C       0.780545      1.158388      4.881129
  N      -0.592672      1.037798      4.457990
  H      -0.926026      5.179505      7.148613
  H      -1.501374      4.197679      8.507179
  H       0.702448      3.616864      6.489513
  H       0.652732      3.209838      8.231065
  H       1.407584      0.358173      4.457004
  H       1.212622      2.126278      4.564919
  H       0.593287      0.025631      6.702031
  H       1.701289      1.412697      6.867823
  H      -2.618073     -0.300395      8.266765
  H      -1.402676     -0.747760      7.063449
  H      -1.701999      1.923006      8.553154
  H      -0.363833      0.758144      8.724909
  C      -3.597347      3.799334      7.141707
  C      -4.137620      5.194920      6.826949
  O      -4.713637      5.241942      5.499914
  C      -3.989830      5.780606      4.503768
  O      -2.842834      6.183223      4.591898
  C      -4.813545      5.853825      3.238631
  N      -6.006757      6.414463      3.363164
  C      -6.741751      6.540043      2.224247
  N      -6.419330      6.124742      1.015157
  C      -5.204875      5.516574      0.882430
  C      -4.824798      5.004509     -0.383302
  C      -3.608601      4.373832     -0.533466
  C      -2.729010      4.232922      0.567199
  C      -3.068190      4.722173      1.811564
  C      -4.314271      5.371467      1.995806
  C      -0.994998      0.039929      3.480742
  C      -1.556834      0.619628      2.170792
  O      -3.015422      0.645505      2.042530
  C      -3.725959      1.497217      2.781182
  O      -3.271918      1.963009      3.866278
  C      -5.064861      1.886905      2.323696
  N      -5.759744      2.553752      3.254862
  C      -6.970556      3.026017      2.906660
  N      -7.568551      2.914233      1.731418
  C      -6.880449      2.247876      0.763389
  C      -7.473830      2.144573     -0.519708
  C      -6.812689      1.499957     -1.541273
  C      -5.538866      0.931757     -1.313142
  C      -4.932615      1.014485     -0.074896
  C      -5.579669      1.675239      0.999732
  C      -3.921436     -0.231349      6.000356
  C      -5.064540     -0.281062      7.014122
  O      -5.824574      0.950541      7.051974
  C      -6.817747      1.037299      6.135411
  O      -7.033000      0.183733      5.292776
  C      -7.622421      2.303279      6.305009
  N      -7.057378      3.267153      7.022109
  C      -7.749616      4.424708      7.156371
  N      -8.929892      4.714712      6.646659
  C      -9.530159      3.737997      5.909812
  C     -10.794503      4.010821      5.331910
  C     -11.428795      3.048898      4.578212
  C     -10.828856      1.781723      4.383126
  C      -9.599192      1.482927      4.930550
  C      -8.909535      2.456089      5.701901
  H      -3.624396      3.654453      8.239917
  H      -4.292447      3.063365      6.709474
  H      -3.365025      5.968915      6.921027
  H      -4.973240      5.415398      7.501678
  H      -7.710991      7.032500      2.341953
  H      -5.522486      5.119736     -1.213289
  H      -3.320038      3.973735     -1.506618
  H      -1.770165      3.730435      0.425066
  H      -2.393442      4.597653      2.659270
  H      -1.734908     -0.665076      3.901573
  H      -0.109355     -0.561106      3.216057
  H      -1.265182     -0.009985      1.322412
  H      -1.185183      1.642119      2.013403
  H      -7.504786      3.582436      3.679674
  H      -8.455605      2.597987     -0.658871
  H      -7.269289      1.425572     -2.529352
  H      -5.024447      0.421194     -2.128744
  H      -3.952919      0.570490      0.072586
  H      -4.337567      0.075075      5.033201
  H      -3.558269     -1.273106      5.886615
  H      -5.735675     -1.112443      6.759304
  H      -4.700259     -0.407032      8.041059
  H      -7.267267      5.203459      7.754764
  H     -11.232498      4.993923      5.506827
  H     -12.401044      3.259318      4.129919
  H     -11.348246      1.029563      3.787526
  H      -9.141338      0.511785      4.764414
  N      -0.934572      3.672132      4.374734
  H      -1.067933      4.666265      4.571519
  H      -0.284880      3.554572      3.595873
98
Coordinates from ORCA-job orca E -6652.244731609916
  N      -2.242978      3.585640      6.654418
  Mo     -1.955071      2.165535      5.334362
  N      -2.815417      0.646818      6.355545
  C      -2.000953      0.102876      7.439951
  C      -1.093956      1.177432      8.016659
  N      -0.379421      1.883568      6.908747
  C       0.065477      3.251000      7.303224
  C      -1.170374      4.144767      7.457048
  C       0.766892      1.068059      6.403037
  C       0.782351      1.159803      4.878841
  N      -0.591327      1.039711      4.456877
  H      -0.922896      5.177678      7.154945
  H      -1.498346      4.192857      8.511279
  H       0.705056      3.616296      6.491865
  H       0.655973      3.205847      8.232667
  H       1.409014      0.360002      4.453390
  H       1.213997      2.128072      4.563268
  H       0.597008      0.024999      6.698721
  H       1.704319      1.412522      6.865143
  H      -2.614943     -0.305520      8.261230
  H      -1.400343     -0.748557      7.055477
  H      -1.699322      1.918187      8.552460
  H      -0.361558      0.752510      8.721809
  C      -3.594173      3.797479      7.145972
  C      -4.134273      5.193925      6.835049
  O      -4.711578      5.243173      5.508824
  C      -3.987123      5.779648      4.511984
  O      -2.839447      6.180378      4.599466
  C      -4.811328      5.852943      3.247262
  N      -6.004878      6.412716      3.372094
  C      -6.740026      6.538313      2.233372
  N      -6.417389      6.123962      1.024025
  C      -5.202543      5.516649      0.890952
  C      -4.821581      5.006780     -0.375347
  C      -3.604804      4.377289     -0.526020
  C      -2.725558      4.235363      0.574770
  C      -3.065433      4.722931      1.819585
  C      -4.311909      5.371326      2.004256
  C      -0.994548      0.042780      3.479003
  C      -1.558673      0.622018      2.169962
  O      -3.017424      0.650061      2.044202
  C      -3.726903      1.502011      2.783602
  O      -3.272036      1.970340      3.866945
  C      -5.066811      1.890271      2.327247
  N      -5.760267      2.558624      3.258268
  C      -6.971819      3.029977      2.911287
  N      -7.572771      2.913820      1.738032
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  C      -7.482474      2.138517     -0.511242
  C      -6.823008      1.492014     -1.532661
  C      -5.547631      0.926500     -1.306367
  C      -4.938425      1.013311     -0.069939
  C      -5.583907      1.675716      1.004679
  C      -3.922329     -0.228431      5.997619
  C      -5.066028     -0.275098      7.010689
  O      -5.825187      0.957182      7.044262
  C      -6.819357      1.039462      6.128502
  O      -7.036771      0.180959      5.291553
  C      -7.621206      2.308458      6.289020
  N      -7.052019      3.278848      6.993954
  C      -7.742248      4.438879      7.118366
  N      -8.924340      4.724868      6.610617
  C      -9.529098      3.741049      5.887013
  C     -10.796199      4.008612      5.312738
  C     -11.435041      3.038997      4.572865
  C     -10.836968      1.769346      4.388177
  C      -9.604569      1.475703      4.932189
  C      -8.910555      2.456550      5.689656
  H      -3.620585      3.649519      8.243799
  H      -4.289503      3.062872      6.711847
  H      -3.361095      5.967315      6.929687
  H      -4.968833      5.413600      7.511344
  H      -7.710024      7.029301      2.351477
  H      -5.519037      5.122938     -1.205360
  H      -3.315303      3.979517     -1.499797
  H      -1.766244      3.733873      0.432301
  H      -2.390480      4.598574      2.667099
  H      -1.733516     -0.662767      3.900596
  H      -0.109024     -0.557663      3.212533
  H      -1.269140     -0.008823      1.321774
  H      -1.186454      1.643997      2.010705
  H      -7.506489      3.584505      3.685400
  H      -8.465382      2.589933     -0.649146
  H      -7.282038      1.414164     -2.519323
  H      -5.034543      0.414558     -2.121952
  H      -3.957950      0.570665      0.076422
  H      -4.337236      0.079046      5.030281
  H      -3.561344     -1.270942      5.883734
  H      -5.737740     -1.106749      6.758277
  H      -4.702216     -0.398250      8.038136
  H      -7.256683      5.223356      7.706563
  H     -11.232701      4.993831      5.479327
  H     -12.409467      3.245237      4.127417
  H     -11.360056      1.011231      3.803502
  H      -9.148207      0.502448      4.774149
  N      -0.932666      3.674853      4.376101
  H      -1.067033      4.668663      4.573697
  H      -0.284945      3.558611      3.595384
98
Coordinates from ORCA-job orca E -6652.244743121371
  N      -2.239403      3.587099      6.654354
  Mo     -1.952353      2.168287      5.332083
  N      -2.816955      0.649097      6.347978
  C      -2.001140      0.100428      7.429382
  C      -1.094493      1.172621      8.010916
  N      -0.378281      1.881697      6.905998
  C       0.067823      3.247607      7.304175
  C      -1.166757      4.142491      7.459526
  C       0.768055      1.066695      6.399041
  C       0.783066      1.160928      4.874941
  N      -0.591073      1.041956      4.453756
  H      -0.917505      5.175890      7.160528
  H      -1.495627      4.188065      8.513628
  H       0.707990      3.614235      6.493886
  H       0.658219      3.199442      8.233498
  H       1.409409      0.361857      4.447694
  H       1.214072      2.129919      4.560985
  H       0.598141      0.023217      6.693146
  H       1.705495      1.410596      6.861469
  H      -2.614286     -0.312716      8.248904
  H      -1.400097     -0.748410      7.039917
  H      -1.700409      1.912069      8.547946
  H      -0.363374      0.745097      8.715808
  C      -3.590284      3.799268      7.147038
  C      -4.127541      5.198119      6.841297
  O      -4.707894      5.251281      5.516909
  C      -3.982836      5.783849      4.518474
  O      -2.835330      6.185196      4.605464
  C      -4.806853      5.853307      3.253593
  N      -6.002620      6.408897      3.376706
  C      -6.737340      6.530124      2.237382
  N      -6.412116      6.115617      1.028669
  C      -5.195550      5.511443      0.897670
  C      -4.812132      5.000713     -0.367590
  C      -3.594077      4.373257     -0.516019
  C      -2.716147      4.233711      0.586224
  C      -3.058136      4.722601      1.829918
  C      -4.305554      5.370033      2.012062
  C      -0.995928      0.044085      3.477545
  C      -1.561283      0.621690      2.168408
  O      -3.020109      0.653436      2.044878
  C      -3.726739      1.510972      2.780885
  O      -3.271602      1.982305      3.862132
  C      -5.066365      1.898961      2.322243
  N      -5.762020      2.565406      3.252743
  C      -6.975575      3.031740      2.905682
  N      -7.577370      2.909964      1.733482
  C      -6.887779      2.245228      0.765475
  C      -7.485750      2.131380     -0.514589
  C      -6.824009      1.487030     -1.535847
  C      -5.544773      0.929900     -1.310637
  C      -4.934596      1.021790     -0.075083
  C      -5.582652      1.681628      0.999702
  C      -3.928656     -0.221418      5.993438
  C      -5.067480     -0.265073      7.012139
  O      -5.827505      0.966684      7.045139
  C      -6.825412      1.043229      6.133130
  O      -7.045707      0.180040      5.301735
  C      -7.627403      2.312657      6.288569
  N      -7.056372      3.288425      6.984441
  C      -7.746068      4.449769      7.100298
  N      -8.929054      4.731783      6.592358
  C      -9.536241      3.741567      5.879504
  C     -10.805103      4.003748      5.306544
  C     -11.446451      3.026849      4.578420
  C     -10.849261      1.755245      4.404268
  C      -9.614843      1.467058      4.946643
  C      -8.918559      2.455301      5.692192
  H      -3.616815      3.646775      8.244225
  H      -4.287001      3.068038      6.709564
  H      -3.351823      5.968999      6.935560
  H      -4.959377      5.418863      7.520554
  H      -7.709585      7.016945      2.353996
  H      -5.508839      5.114765     -1.198521
  H      -3.302643      3.975223     -1.489119
  H      -1.756089      3.733034      0.445771
  H      -2.383949      4.600351      2.678388
  H      -1.734901     -0.660573      3.900714
  H      -0.111043     -0.557102      3.210666
  H      -1.274931     -0.012542      1.321627
  H      -1.186401      1.642155      2.005388
  H      -7.512938      3.583603      3.679948
  H      -8.471540      2.576657     -0.651886
  H      -7.283963      1.404692     -2.521725
  H      -5.029711      0.420104     -2.126322
  H      -3.951784      0.584443      0.070771
  H      -4.346293      0.088066      5.027928
  H      -3.571631     -1.264967      5.876724
  H      -5.740483     -1.098064      6.767740
  H      -4.697456     -0.383796      8.037936
  H      -7.259342      5.239046      7.681027
  H     -11.241160      4.990532      5.464938
  H     -12.422305      3.228727      4.134073
  H     -11.374702      0.991465      3.829159
  H      -9.158819      0.492299      4.796565
  N      -0.927966      3.678212      4.374963
  H      -1.058379      4.671514      4.577670
  H      -0.282911      3.563582      3.591889
98
Coordinates from ORCA-job orca E -6652.244749790873
  N      -2.239789      3.584678      6.654627
  Mo     -1.950174      2.166054      5.332473
  N      -2.816543      0.646403      6.344989
  C      -2.000394      0.096097      7.425611
  C      -1.095414      1.168039      8.010283
  N      -0.377919      1.879433      6.907534
  C       0.066502      3.245266      7.307843
  C      -1.168733      4.139287      7.462427
  C       0.770063      1.066153      6.401497
  C       0.786186      1.161043      4.877475
  N      -0.587671      1.040806      4.455545
  H      -0.919359      5.173206      7.165343
  H      -1.499360      4.183149      8.516075
  H       0.707530      3.613083      6.498762
  H       0.655684      3.196561      8.237909
  H       1.413795      0.363089      4.450060
  H       1.215668      2.130933      4.564281
  H       0.601343      0.022350      6.695142
  H       1.706514      1.411161      6.865080
  H      -2.613517     -0.319987      8.243637
  H      -1.398082     -0.750886      7.034124
  H      -1.702737      1.906359      8.547293
  H      -0.365284      0.739853      8.715803
  C      -3.591614      3.796184      7.144943
  C      -4.128023      5.195979      6.841601
  O      -4.709331      5.251575      5.517837
  C      -3.984367      5.782225      4.518447
  O      -2.835683      6.180642      4.603629
  C      -4.810290      5.852553      3.254765
  N      -6.006693      6.406159      3.380492
  C      -6.743378      6.528294      2.242600
  N      -6.418926      6.117459      1.032433
  C      -5.201519      5.515606      0.898472
  C      -4.818951      5.008588     -0.368511
  C      -3.600434      4.382783     -0.520006
  C      -2.720982      4.241510      0.580787
  C      -3.062015      4.727029      1.826074
  C      -4.309955      5.372567      2.011464
  C      -0.991286      0.041782      3.479921
  C      -1.557941      0.617320      2.170533
  O      -3.016852      0.648238      2.047588
  C      -3.724194      1.507014      2.781588
  O      -3.269930      1.983026      3.860975
  C      -5.063804      1.892666      2.320470
  N      -5.763226      2.556252      3.250122
  C      -6.976604      3.021132      2.900272
  N      -7.573836      2.902209      1.725489
  C      -6.880202      2.240441      0.758333
  C      -7.473063      2.129887     -0.524370
  C      -6.806713      1.489233     -1.544948
  C      -5.527777      0.932666     -1.316466
  C      -4.922502      1.021506     -0.078327
  C      -5.575412      1.677493      0.995866
  C      -3.931160     -0.220984      5.991710
  C      -5.069010     -0.259998      7.011567
  O      -5.827244      0.972985      7.040457
  C      -6.828535      1.046618      6.132013
  O      -7.053586      0.179937      5.305545
  C      -7.627430      2.318392      6.284279
  N      -7.048738      3.298591      6.967305
  C      -7.734268      4.463006      7.077567
  N      -8.920280      4.743617      6.575997
  C      -9.535972      3.748353      5.877495
  C     -10.809117      4.008323      5.313156
  C     -11.459212      3.026161      4.600021
  C     -10.866582      1.751545      4.432444
  C      -9.627953      1.465545      4.966372
  C      -8.922946      2.458944      5.696706
  H      -3.620457      3.640689      8.241667
  H      -4.287718      3.066612      6.703755
  H      -3.351819      5.966285      6.936806
  H      -4.959240      5.416231      7.521799
  H      -7.716323      7.013168      2.361582
  H      -5.516858      5.124045     -1.198248
  H      -3.309892      3.987595     -1.494538
  H      -1.760713      3.741912      0.438097
  H      -2.386600      4.603535      2.673353
  H      -1.728974     -0.663543      3.904220
  H      -0.105560     -0.558104      3.212847
  H      -1.271023     -0.017888      1.324662
  H      -1.184291      1.637938      2.006049
  H      -7.516725      3.571935      3.673321
  H      -8.458734      2.574631     -0.664247
  H      -7.262744      1.409442     -2.532849
  H      -5.009042      0.425898     -2.131715
  H      -3.939637      0.584985      0.070017
  H      -4.348241      0.089882      5.026382
  H      -3.577497     -1.265556      5.874558
  H      -5.743100     -1.093246      6.771227
  H      -4.697870     -0.375004      8.037396
  H      -7.240479      5.256564      7.646327
  H     -11.241523      4.997573      5.466068
  H     -12.438533      3.226196      4.162518
  H     -11.399053      0.983712      3.869312
  H      -9.175692      0.488295      4.821391
  N      -0.927138      3.677125      4.375393
  H      -1.061336      4.670236      4.576593
  H      -0.283299      3.563684      3.591140
98
Coordinates from ORCA-job orca E -6652.244754408531
  N      -2.234272      3.585182      6.655065
  Mo     -1.945920      2.166591      5.332551
  N      -2.815806      0.647653      6.342538
  C      -2.000828      0.094900      7.422964
  C      -1.095186      1.165058      8.009732
  N      -0.375405      1.876438      6.908425
  C       0.070694      3.241281      7.310272
  C      -1.163185      4.137077      7.464570
  C       0.772116      1.062175      6.402884
  C       0.789445      1.158267      4.878934
  N      -0.584325      1.039864      4.456207
  H      -0.911813      5.170970      7.169087
  H      -1.494713      4.180057      8.517998
  H       0.713038      3.608681      6.501997
  H       0.658899      3.190961      8.240876
  H       1.416562      0.360301      4.450904
  H       1.219596      2.128253      4.566939
  H       0.602029      0.018349      6.695670
  H       1.708514      1.405705      6.867656
  H      -2.615039     -0.321743      8.239842
  H      -1.399137     -0.752086      7.030595
  H      -1.702218      1.903836      8.546464
  H      -0.366575      0.735185      8.715819
  C      -3.586185      3.798342      7.144069
  C      -4.120114      5.199285      6.841168
  O      -4.703752      5.255867      5.518524
  C      -3.979052      5.783364      4.517434
  O      -2.828780      6.177924      4.600042
  C      -4.806907      5.854247      3.254909
  N      -6.002371      6.409351      3.382192
  C      -6.740342      6.532646      2.245269
  N      -6.417758      6.122101      1.034524
  C      -5.201205      5.518933      0.898855
  C      -4.820372      5.012554     -0.368975
  C      -3.602855      4.385367     -0.522166
  C      -2.722496      4.241963      0.577627
  C      -3.061590      4.727144      1.823563
  C      -4.308626      5.374073      2.010775
  C      -0.989136      0.041346      3.480473
  C      -1.557649      0.619266      2.172769
  O      -3.016733      0.645792      2.051865
  C      -3.722804      1.507731      2.783500
  O      -3.266402      1.986817      3.860646
  C      -5.062939      1.892369      2.323365
  N      -5.761533      2.557185      3.252740
  C      -6.974156      3.023698      2.902354
  N      -7.570699      2.906361      1.727066
  C      -6.878159      2.242383      0.760516
  C      -7.470309      2.133079     -0.522628
  C      -6.805119      1.489815     -1.542353
  C      -5.527965      0.929613     -1.312570
  C      -4.923039      1.018011     -0.074211
  C      -5.574738      1.676694      0.999002
  C      -3.933259     -0.216576      5.989736
  C      -5.071265     -0.252313      7.009713
  O      -5.829461      0.980732      7.035513
  C      -6.829897      1.052488      6.125918
  O      -7.051936      0.185392      5.299000
  C      -7.632216      2.322280      6.277376
  N      -7.055132      3.305660      6.956970
  C      -7.744107      4.468109      7.066415
  N      -8.932400      4.743803      6.567517
  C      -9.547072      3.744775      5.873472
  C     -10.823169      3.998894      5.313239
  C     -11.472621      3.012580      4.605273
  C     -10.876251      1.739549      4.438902
  C      -9.634529      1.459300      4.968678
  C      -8.930068      2.457161      5.693464
  H      -3.616532      3.641698      8.240581
  H      -4.283232      3.070601      6.701277
  H      -3.342292      5.968156      6.934861
  H      -4.949676      5.421442      7.522752
  H      -7.712544      7.018731      2.365612
  H      -5.518891      5.129611     -1.197977
  H      -3.313950      3.990556     -1.497341
  H      -1.763119      3.740979      0.433734
  H      -2.385445      4.602384      2.670026
  H      -1.726243     -0.664354      3.905201
  H      -0.103702     -0.558115      3.211589
  H      -1.269490     -0.012665      1.324889
  H      -1.186970      1.641419      2.011289
  H      -7.513641      3.575951      3.674839
  H      -8.454655      2.580446     -0.663419
  H      -7.260807      1.410612     -2.530466
  H      -5.010275      0.420539     -2.127031
  H      -3.941354      0.579012      0.075028
  H      -4.349535      0.095682      5.024491
  H      -3.582639     -1.262074      5.872266
  H      -5.745412     -1.085900      6.770808
  H      -4.700401     -0.364984      8.035873
  H      -7.251219      5.264537      7.631832
  H     -11.258550      4.986961      5.465348
  H     -12.454431      3.207986      4.171273
  H     -11.408339      0.968289      3.880120
  H      -9.179524      0.483205      4.824572
  N      -0.920813      3.676569      4.376015
  H      -1.058163      4.669918      4.573949
  H      -0.276803      3.562700      3.591891
98
Coordinates from ORCA-job orca E -6652.244758264821
  N      -2.234160      3.585270      6.654661
  Mo     -1.945919      2.166615      5.332171
  N      -2.815954      0.647409      6.341487
  C      -2.001303      0.094075      7.421941
  C      -1.095848      1.164029      8.009427
  N      -0.375818      1.875700      6.908580
  C       0.070347      3.240461      7.310873
  C      -1.163434      4.136392      7.465090
  C       0.771873      1.061619      6.403232
  C       0.789722      1.158341      4.879350
  N      -0.583849      1.040044      4.455990
  H      -0.911668      5.170470      7.170562
  H      -1.495438      4.178633      8.518414
  H       0.712936      3.607906      6.502820
  H       0.658254      3.189886      8.241635
  H       1.417113      0.360751      4.451043
  H       1.219674      2.128607      4.567973
  H       0.601750      0.017656      6.695566
  H       1.708093      1.404916      6.868543
  H      -2.615942     -0.322630      8.238477
  H      -1.399646     -0.752953      7.029700
  H      -1.703038      1.902598      8.546277
  H      -0.367417      0.733850      8.715512
  C      -3.586356      3.799003      7.142591
  C      -4.119755      5.200199      6.839378
  O      -4.703421      5.256796      5.516697
  C      -3.978959      5.784321      4.515504
  O      -2.828896      6.179555      4.598042
  C      -4.806812      5.854577      3.252905
  N      -6.002744      6.408710      3.380133
  C      -6.740764      6.531444      2.243163
  N      -6.417893      6.120894      1.032499
  C      -5.200996      5.518410      0.896952
  C      -4.820031      5.011709     -0.370724
  C      -3.602142      4.385244     -0.523820
  C      -2.721570      4.242762      0.575929
  C      -3.060844      4.728091      1.821745
  C      -4.308253      5.374380      2.008866
  C      -0.988590      0.040060      3.481710
  C      -1.556488      0.616715      2.173183
  O      -3.015518      0.644210      2.051665
  C      -3.721651      1.506813      2.782401
  O      -3.266114      1.986251      3.859812
  C      -5.061474      1.891571      2.321353
  N      -5.761550      2.554390      3.251041
  C      -6.973917      3.020995      2.899852
  N      -7.568888      2.905436      1.723602
  C      -6.874890      2.243354      0.756780
  C      -7.465440      2.135902     -0.527235
  C      -6.798827      1.494410     -1.547158
  C      -5.521775      0.934289     -1.316692
  C      -4.918341      1.020958     -0.077459
  C      -5.571550      1.677742      0.995991
  C      -3.934547     -0.215827      5.989813
  C      -5.071712     -0.250627      7.010874
  O      -5.830103      0.982251      7.036282
  C      -6.832045      1.052882      6.128138
  O      -7.055577      0.184732      5.302743
  C      -7.634120      2.322683      6.279641
  N      -7.055485      3.307131      6.956346
  C      -7.744040      4.469847      7.065375
  N      -8.933535      4.744716      6.568886
  C      -9.549784      3.744595      5.877754
  C     -10.827209      3.997836      5.320177
  C     -11.478267      3.010508      4.615074
  C     -10.882099      1.737358      4.448951
  C      -9.639090      1.457938      4.976154
  C      -8.933123      2.456761      5.698133
  H      -3.617745      3.642113      8.239028
  H      -4.283540      3.071738      6.699183
  H      -3.341749      5.968888      6.932901
  H      -4.949306      5.422736      7.520846
  H      -7.713301      7.016822      2.363514
  H      -5.518714      5.127906     -1.199715
  H      -3.313129      3.990212     -1.498885
  H      -1.761855      3.742417      0.432091
  H      -2.384740      4.603686      2.668299
  H      -1.725865     -0.664900      3.907332
  H      -0.103143     -0.559804      3.213763
  H      -1.268651     -0.016288      1.325986
  H      -1.185006      1.638437      2.010890
  H      -7.514999      3.571045      3.672807
  H      -8.449755      2.583185     -0.668488
  H      -7.253334      1.416602     -2.535926
  H      -5.002969      0.426559     -2.131283
  H      -3.936649      0.582146      0.072182
  H      -4.351653      0.096793      5.025025
  H      -3.584881     -1.261575      5.872094
  H      -5.745882     -1.084462      6.772847
  H      -4.700058     -0.362360      8.036843
  H      -7.249571      5.267247      7.628023
  H     -11.262294      4.986090      5.471919
  H     -12.461126      3.205253      4.183150
  H     -11.415344      0.965282      3.892385
  H      -9.184318      0.481692      4.832266
  N      -0.920745      3.676468      4.375755
  H      -1.057363      4.669728      4.574627
  H      -0.276798      3.562728      3.591573
98
Coordinates from ORCA-job orca E -6652.244763577896
  N      -2.232319      3.585953      6.655240
  Mo     -1.945334      2.168390      5.331290
  N      -2.815755      0.647781      6.337909
  C      -2.001706      0.092057      7.417760
  C      -1.096255      1.160791      8.007631
  N      -0.375704      1.873822      6.908264
  C       0.071203      3.237857      7.312607
  C      -1.162108      4.134067      7.468203
  C       0.771928      1.060231      6.402180
  C       0.790394      1.159683      4.878503
  N      -0.582899      1.042440      4.454064
  H      -0.909326      5.168915      7.177227
  H      -1.494934      4.173258      8.521409
  H       0.713982      3.606048      6.505048
  H       0.658957      3.185665      8.243364
  H       1.417969      0.363061      4.448706
  H       1.220186      2.130652      4.569205
  H       0.601613      0.015771      6.692709
  H       1.708042      1.402409      6.868548
  H      -2.617140     -0.325478      8.233277
  H      -1.400296     -0.754764      7.024886
  H      -1.703530      1.898529      8.545541
  H      -0.368196      0.729107      8.713187
  C      -3.584913      3.800652      7.141519
  C      -4.116676      5.202795      6.839115
  O      -4.700904      5.260363      5.516653
  C      -3.976520      5.787618      4.515361
  O      -2.826677      6.183520      4.597942
  C      -4.803968      5.856863      3.252456
  N      -6.000456      6.410028      3.378938
  C      -6.738109      6.531532      2.241558
  N      -6.414493      6.120194      1.031363
  C      -5.197306      5.518111      0.896784
  C      -4.815871      5.010115     -0.370246
  C      -3.597619      4.384117     -0.522374
  C      -2.717256      4.243175      0.577749
  C      -3.057043      4.729607      1.822971
  C      -4.304787      5.375609      2.009071
  C      -0.988484      0.039310      3.483388
  C      -1.556267      0.613386      2.173709
  O      -3.015296      0.642712      2.052465
  C      -3.720685      1.507287      2.781403
  O      -3.265985      1.988235      3.858585
  C      -5.060282      1.892096      2.319430
  N      -5.761981      2.552804      3.249382
  C      -6.974285      3.019037      2.897332
  N      -7.567269      2.905697      1.719884
  C      -6.871698      2.245498      0.752880
  C      -7.460562      2.139632     -0.531997
  C      -6.792612      1.499314     -1.551818
  C      -5.515862      0.938996     -1.320344
  C      -4.913955      1.024255     -0.080238
  C      -5.568606      1.679696      0.993132
  C      -3.936877     -0.212917      5.988078
  C      -5.072990     -0.245435      7.010641
  O      -5.831929      0.987056      7.033875
  C      -6.835794      1.054551      6.127319
  O      -7.061272      0.183546      5.305545
  C      -7.637232      2.324780      6.275988
  N      -7.054631      3.313853      6.942429
  C      -7.742550      4.477313      7.047414
  N      -8.935621      4.748198      6.557342
  C      -9.556022      3.743165      5.877060
  C     -10.837576      3.991849      5.327021
  C     -11.492739      2.999647      4.632572
  C     -10.896406      1.726164      4.469773
  C      -9.649417      1.451078      4.989835
  C      -8.939606      2.454731      5.701223
  H      -3.618247      3.642201      8.237651
  H      -4.282774      3.075025      6.696319
  H      -3.337734      5.970572      6.932178
  H      -4.945673      5.426151      7.521001
  H      -7.710865      7.016583      2.361300
  H      -5.514428      5.124740     -1.199556
  H      -3.308215      3.988051     -1.496901
  H      -1.757144      3.743400      0.434618
  H      -2.381389      4.606019      2.670004
  H      -1.725888     -0.663951      3.911546
  H      -0.103340     -0.561561      3.216704
  H      -1.270026     -0.021703      1.327539
  H      -1.183188      1.634227      2.009527
  H      -7.516756      3.567499      3.670464
  H      -8.444711      2.587056     -0.673923
  H      -7.245903      1.422674     -2.541231
  H      -4.996017      0.432111     -2.134803
  H      -3.932353      0.585483      0.069954
  H      -4.355263      0.100646      5.024125
  H      -3.589497     -1.259323      5.869933
  H      -5.746948     -1.079944      6.774325
  H      -4.700471     -0.354663      8.036549
  H      -7.244065      5.279022      7.600243
  H     -11.272432      4.980667      5.475690
  H     -12.478839      3.190899      4.206522
  H     -11.432646      0.950202      3.921522
  H      -9.194680      0.474400      4.848603
  N      -0.919774      3.678488      4.376120
  H      -1.055196      4.671470      4.577213
  H      -0.276566      3.565482      3.591241
98
Coordinates from ORCA-job orca E -6652.244767435152
  N      -2.230562      3.586699      6.656692
  Mo     -1.944621      2.170526      5.331098
  N      -2.815417      0.648321      6.335068
  C      -2.002166      0.090578      7.414558
  C      -1.096686      1.158123      8.006612
  N      -0.375509      1.872415      6.908635
  C       0.072056      3.235674      7.315036
  C      -1.160884      4.132007      7.472133
  C       0.771858      1.059045      6.401719
  C       0.790976      1.161186      4.878217
  N      -0.582034      1.045321      4.452568
  H      -0.907247      5.167605      7.184555
  H      -1.494610      4.168272      8.525173
  H       0.714925      3.604779      6.507953
  H       0.659828      3.181849      8.245694
  H       1.418556      0.365284      4.447110
  H       1.221047      2.132643      4.570980
  H       0.601003      0.014169      6.690445
  H       1.707964      1.399923      6.869076
  H      -2.618390     -0.327789      8.229037
  H      -1.400879     -0.756008      7.021078
  H      -1.704055      1.895102      8.545440
  H      -0.369021      0.725108      8.711767
  C      -3.583688      3.802679      7.140811
  C      -4.113413      5.205695      6.838674
  O      -4.697596      5.264063      5.516159
  C      -3.972830      5.790987      4.514968
  O      -2.822893      6.186621      4.597720
  C      -4.799805      5.859962      3.251788
  N      -5.996005      6.413915      3.377483
  C      -6.733139      6.535102      2.239705
  N      -6.409394      6.122481      1.029984
  C      -5.192590      5.519451      0.896305
  C      -4.811151      5.010001     -0.370141
  C      -3.593273      4.383025     -0.521311
  C      -2.713309      4.242594      0.579185
  C      -3.053091      4.730484      1.823834
  C      -4.300491      5.377411      2.008968
  C      -0.988693      0.039660      3.484992
  C      -1.557058      0.611536      2.174609
  O      -3.016174      0.642097      2.054209
  C      -3.720433      1.508506      2.781926
  O      -3.265549      1.990854      3.858456
  C      -5.059883      1.893992      2.319965
  N      -5.760719      2.556075      3.249583
  C      -6.972499      3.023580      2.897378
  N      -7.565871      2.909976      1.720172
  C      -6.871181      2.248418      0.753450
  C      -7.460250      2.142636     -0.531331
  C      -6.793092      1.501037     -1.550886
  C      -5.517010      0.939335     -1.319213
  C      -4.914866      1.024521     -0.079197
  C      -5.568661      1.681306      0.993864
  C      -3.937517     -0.211042      5.985178
  C      -5.073892     -0.242706      7.007631
  O      -5.833251      0.989523      7.029178
  C      -6.837268      1.055294      6.122498
  O      -7.062671      0.183090      5.302045
  C      -7.638758      2.325580      6.269048
  N      -7.053387      3.318504      6.927254
  C      -7.741407      4.482226      7.028982
  N      -8.937648      4.749259      6.544561
  C      -9.561143      3.739948      5.873489
  C     -10.846493      3.984127      5.330371
  C     -11.504593      2.987601      4.644922
  C     -10.907404      1.714240      4.484445
  C      -9.656777      1.443449      4.998007
  C      -8.944148      2.451487      5.700287
  H      -3.619135      3.643199      8.236734
  H      -4.281980      3.078399      6.693915
  H      -3.333309      5.972317      6.931493
  H      -4.942040      5.430258      7.520642
  H      -7.705601      7.020907      2.358813
  H      -5.509375      5.124141     -1.199789
  H      -3.303862      3.985706     -1.495321
  H      -1.753423      3.742173      0.436768
  H      -2.377847      4.607261      2.671240
  H      -1.726112     -0.662161      3.915465
  H      -0.103973     -0.562155      3.219037
  H      -1.272162     -0.025070      1.329128
  H      -1.183047      1.631774      2.008836
  H      -7.514582      3.572378      3.670598
  H      -8.443884      2.591143     -0.673388
  H      -7.246573      1.424448     -2.540216
  H      -4.997840      0.431342     -2.133414
  H      -3.933796      0.584603      0.071079
  H      -4.355980      0.103133      5.021454
  H      -3.591160     -1.257758      5.866872
  H      -5.747409     -1.077645      6.771560
  H      -4.701752     -0.350746      8.033791
  H      -7.240047      5.287690      7.573601
  H     -11.281779      4.973081      5.476856
  H     -12.493667      3.175376      4.224264
  H     -11.445862      0.934823      3.943315
  H      -9.201540      0.466709      4.858723
  N      -0.918263      3.680967      4.377808
  H      -1.052972      4.673731      4.580449
  H      -0.275536      3.568568      3.592437
98
Coordinates from ORCA-job orca E -6652.244773272070
  N      -2.226779      3.588515      6.660477
  Mo     -1.943258      2.175249      5.331454
  N      -2.814838      0.649844      6.330484
  C      -2.003040      0.088473      7.409244
  C      -1.097225      1.153620      8.005058
  N      -0.374878      1.870151      6.909541
  C       0.074189      3.231727      7.319909
  C      -1.157906      4.128335      7.480444
  C       0.771489      1.056774      6.400508
  C       0.791346      1.163884      4.877269
  N      -0.581312      1.051331      4.449680
  H      -0.902672      5.165340      7.199340
  H      -1.493222      4.158997      8.533184
  H       0.716912      3.602748      6.513567
  H       0.662464      3.174564      8.250070
  H       1.418436      0.368948      4.443676
  H       1.222434      2.135947      4.573722
  H       0.599246      0.011232      6.685951
  H       1.707918      1.394932      6.869233
  H      -2.620564     -0.331476      8.221896
  H      -1.402112     -0.757699      7.014389
  H      -1.704574      1.889362      8.545564
  H      -0.370317      0.718122      8.709474
  C      -3.580948      3.807600      7.140191
  C      -4.106079      5.212440      6.838332
  O      -4.689411      5.272688      5.515451
  C      -3.963229      5.799046      4.514940
  O      -2.812937      6.193412      4.598608
  C      -4.789004      5.868492      3.251101
  N      -5.983939      6.425564      3.375169
  C      -6.720144      6.546380      2.236707
  N      -6.396905      6.130262      1.028054
  C      -5.181526      5.523956      0.896184
  C      -4.800961      5.010513     -0.368886
  C      -3.584528      4.380178     -0.518113
  C      -2.705190      4.240570      0.582965
  C      -3.044181      4.732350      1.826307
  C      -4.290159      5.382459      2.009475
  C      -0.991027      0.041083      3.488241
  C      -1.561253      0.608623      2.176792
  O      -3.020620      0.642185      2.059041
  C      -3.721629      1.512768      2.784741
  O      -3.264955      1.997639      3.859441
  C      -5.060604      1.900857      2.323394
  N      -5.757713      2.568521      3.251793
  C      -6.968669      3.038605      2.900254
  N      -7.564662      2.922519      1.724639
  C      -6.873657      2.255628      0.758932
  C      -7.465252      2.147345     -0.524488
  C      -6.801508      1.500817     -1.543178
  C      -5.526659      0.936209     -1.311906
  C      -4.922266      1.023352     -0.073111
  C      -5.572399      1.685392      0.998925
  C      -3.937289     -0.208231      5.978750
  C      -5.075162     -0.239705      6.999721
  O      -5.835678      0.991857      7.018531
  C      -6.837846      1.055423      6.109534
  O      -7.060757      0.182366      5.289411
  C      -7.640517      2.325180      6.252305
  N      -7.051000      3.325473      6.895409
  C      -7.739986      4.489313      6.990332
  N      -8.941778      4.748579      6.515496
  C      -9.570059      3.730919      5.861683
  C     -10.862155      3.965876      5.330692
  C     -11.524481      2.960795      4.661965
  C     -10.924883      1.687955      4.506510
  C      -9.667781      1.425992      5.008741
  C      -8.951155      2.442758      5.694092
  H      -3.620427      3.646456      8.235753
  H      -4.280005      3.085847      6.690092
  H      -3.323344      5.976374      6.931178
  H      -4.934162      5.439798      7.520121
  H      -7.691427      7.034901      2.354399
  H      -5.498599      5.124203     -1.199077
  H      -3.295707      3.979621     -1.490957
  H      -1.746364      3.737693      0.442004
  H      -2.369467      4.609864      2.674233
  H      -1.728506     -0.657754      3.923456
  H      -0.107590     -0.562997      3.223142
  H      -1.279625     -0.031412      1.332826
  H      -1.185181      1.627453      2.007050
  H      -7.507042      3.592603      3.672437
  H      -8.447854      2.598179     -0.666304
  H      -7.256822      1.422546     -2.531531
  H      -5.010235      0.424275     -2.125387
  H      -3.942322      0.580827      0.076944
  H      -4.354889      0.106610      5.014908
  H      -3.591631     -1.255181      5.860336
  H      -5.747504     -1.075499      6.763317
  H      -4.704568     -0.346326      8.026578
  H      -7.234294      5.302045      7.519784
  H     -11.298995      4.954812      5.472577
  H     -12.518817      3.141427      4.250703
  H     -11.466640      0.901766      3.978629
  H      -9.210895      0.449399      4.873607
  N      -0.914716      3.686228      4.382132
  H      -1.047861      4.678661      4.587396
  H      -0.273045      3.574667      3.595759
98
Coordinates from ORCA-job orca E -6652.244781749833
  N      -2.220692      3.591619      6.667695
  Mo     -1.940702      2.183335      5.333015
  N      -2.813841      0.652352      6.323658
  C      -2.004535      0.085428      7.401424
  C      -1.098369      1.146710      8.003237
  N      -0.373872      1.866938      6.911830
  C       0.077411      3.225622      7.329008
  C      -1.153400      4.122478      7.495265
  C       0.770719      1.053378      6.399177
  C       0.791686      1.168136      4.876283
  N      -0.580479      1.061626      4.445544
  H      -0.895693      5.161769      7.224899
  H      -1.491633      4.143837      8.547360
  H       0.719806      3.600152      6.523988
  H       0.666600      3.162868      8.258256
  H       1.417646      0.374366      4.438935
  H       1.224836      2.140858      4.578457
  H       0.596023      0.006894      6.679567
  H       1.707808      1.387136      6.869786
  H      -2.624176     -0.337173      8.211061
  H      -1.404109     -0.760050      7.004307
  H      -1.705822      1.880604      8.546091
  H      -0.372921      0.707387      8.706799
  C      -3.576864      3.816281      7.139218
  C      -4.093992      5.224181      6.837486
  O      -4.674447      5.288230      5.513474
  C      -3.944913      5.813958      4.514956
  O      -2.793781      6.205203      4.601117
  C      -4.768336      5.886001      3.249832
  N      -5.959912      6.450825      3.371167
  C      -6.694605      6.572046      2.231720
  N      -6.373559      6.148721      1.025000
  C      -5.161753      5.534606      0.896082
  C      -4.784153      5.012909     -0.366446
  C      -3.571266      4.374915     -0.512561
  C      -2.692602      4.236151      0.589127
  C      -3.028949      4.735647      1.830140
  C      -4.271425      5.393093      2.010173
  C      -0.996109      0.044010      3.494487
  C      -1.570411      0.604157      2.181573
  O      -3.030282      0.643006      2.069169
  C      -3.724726      1.521708      2.791298
  O      -3.263234      2.010833      3.862060
  C      -5.062709      1.915518      2.331821
  N      -5.750537      2.596480      3.257444
  C      -6.959536      3.072781      2.907914
  N      -7.562883      2.949597      1.736794
  C      -6.881171      2.269755      0.773484
  C      -7.479673      2.154804     -0.506176
  C      -6.824306      1.497116     -1.523155
  C      -5.551530      0.927049     -1.293811
  C      -4.940927      1.019626     -0.058470
  C      -5.582203      1.693423      1.011542
  C      -3.935096     -0.205081      5.966812
  C      -5.076444     -0.237987      6.983964
  O      -5.839488      0.992164      6.998573
  C      -6.836021      1.053373      6.083285
  O      -7.052091      0.180680      5.261040
  C      -7.641644      2.321581      6.220055
  N      -7.046017      3.333990      6.837885
  C      -7.736881      4.497888      6.920450
  N      -8.947178      4.744269      6.460513
  C      -9.582781      3.712615      5.836200
  C     -10.885302      3.932135      5.324538
  C     -11.553670      2.912654      4.684167
  C     -10.950015      1.640572      4.538437
  C      -9.682887      1.393407      5.022656
  C      -8.960534      2.424956      5.679149
  H      -3.623423      3.652573      8.234150
  H      -4.276691      3.098515      6.683494
  H      -3.306853      5.983420      6.931701
  H      -4.921828      5.456194      7.518215
  H      -7.662812      7.067268      2.346911
  H      -5.481043      5.126620     -1.197257
  H      -3.284554      3.967923     -1.483341
  H      -1.736450      3.727557      0.450462
  H      -2.354846      4.613799      2.678664
  H      -1.733410     -0.649867      3.937891
  H      -0.115134     -0.563991      3.230121
  H      -1.294652     -0.042175      1.340498
  H      -1.190943      1.620414      2.004131
  H      -7.488836      3.639033      3.677647
  H      -8.460372      2.610140     -0.646790
  H      -7.284694      1.414182     -2.508773
  H      -5.041776      0.406379     -2.105953
  H      -3.963022      0.572172      0.090496
  H      -4.350129      0.110383      5.002153
  H      -3.589094     -1.251938      5.848254
  H      -5.746350     -1.075371      6.746297
  H      -4.709240     -0.342989      8.012204
  H      -7.224645      5.322719      7.424056
  H     -11.324975      4.921026      5.457697
  H     -12.556156      3.081276      4.287862
  H     -11.496722      0.843086      4.033102
  H      -9.223152      0.417005      4.895453
  N      -0.907713      3.695056      4.390840
  H      -1.037523      4.687001      4.600498
  H      -0.267753      3.584475      3.602891
98
Coordinates from ORCA-job orca E -6652.244787981866
  N      -2.220859      3.592463      6.669241
  Mo     -1.941678      2.184667      5.334076
  N      -2.813702      0.652620      6.325065
  C      -2.004488      0.086382      7.403123
  C      -1.097994      1.147783      8.003925
  N      -0.374085      1.867893      6.911977
  C       0.077344      3.226411      7.329286
  C      -1.153510      4.122941      7.496920
  C       0.769731      1.053905      6.398241
  C       0.789884      1.168724      4.875256
  N      -0.582466      1.063488      4.444702
  H      -0.896114      5.162522      7.227330
  H      -1.491579      4.143415      8.549103
  H       0.718899      3.601508      6.523854
  H       0.667470      3.163398      8.257932
  H       1.415162      0.374534      4.437674
  H       1.223642      2.141098      4.577340
  H       0.594572      0.007520      6.678686
  H       1.707381      1.387161      6.868092
  H      -2.624112     -0.335482      8.213180
  H      -1.404464     -0.759674      7.006514
  H      -1.705142      1.881900      8.546799
  H      -0.372192      0.708818      8.707348
  C      -3.577384      3.818380      7.139192
  C      -4.093769      5.226157      6.835957
  O      -4.671025      5.290420      5.510592
  C      -3.939770      5.817548      4.514018
  O      -2.788701      6.208338      4.602510
  C      -4.761556      5.891825      3.247920
  N      -5.951324      6.460685      3.368043
  C      -6.684997      6.583187      2.228062
  N      -6.364940      6.157163      1.022038
  C      -5.154908      5.539231      0.894325
  C      -4.778465      5.014585     -0.367301
  C      -3.567143      4.373316     -0.512253
  C      -2.688930      4.234218      0.589737
  C      -3.024405      4.736148      1.830021
  C      -4.265328      5.396728      2.008879
  C      -1.000209      0.044002      3.496519
  C      -1.575283      0.601477      2.182790
  O      -3.035241      0.643449      2.071532
  C      -3.727265      1.524226      2.793559
  O      -3.263728      2.012231      3.864033
  C      -5.064244      1.921927      2.334833
  N      -5.747503      2.609158      3.259254
  C      -6.955397      3.088750      2.910719
  N      -7.562453      2.962284      1.741818
  C      -6.885413      2.276141      0.779676
  C      -7.487639      2.157525     -0.497926
  C      -6.836512      1.494435     -1.514111
  C      -5.564443      0.922205     -1.286012
  C      -4.950547      1.017753     -0.052547
  C      -5.587457      1.697072      1.016562
  C      -3.932604     -0.206985      5.965961
  C      -5.075677     -0.242276      6.980965
  O      -5.839502      0.987480      6.996652
  C      -6.832237      1.050760      6.077601
  O      -7.044030      0.180813      5.251299
  C      -7.640053      2.317493      6.215174
  N      -7.046209      3.330514      6.833678
  C      -7.739114      4.493288      6.916424
  N      -8.949682      4.737717      6.456097
  C      -9.583628      3.705023      5.831747
  C     -10.886558      3.922135      5.320132
  C     -11.552940      2.901408      4.679678
  C     -10.947077      1.630357      4.533963
  C      -9.679528      1.385530      5.018237
  C      -8.959103      2.418550      5.674505
  H      -3.624739      3.655635      8.234236
  H      -4.276809      3.100118      6.683593
  H      -3.306688      5.985229      6.932177
  H      -4.923212      5.458362      7.514718
  H      -7.651586      7.081835      2.342107
  H      -5.474907      5.129017     -1.198396
  H      -3.281197      3.964231     -1.482381
  H      -1.733935      3.723250      0.451866
  H      -2.350680      4.613935      2.678805
  H      -1.737654     -0.648249      3.942168
  H      -0.120189     -0.565538      3.232440
  H      -1.301658     -0.048107      1.343529
  H      -1.193839      1.616321      2.001562
  H      -7.479737      3.661817      3.678816
  H      -8.467560      2.614765     -0.637789
  H      -7.299623      1.408915     -2.498231
  H      -5.057992      0.397473     -2.097600
  H      -3.973395      0.568383      0.095786
  H      -4.346384      0.107462      5.000478
  H      -3.584452     -1.253234      5.847972
  H      -5.744941     -1.079608      6.741259
  H      -4.710115     -0.348957      8.009623
  H      -7.228352      5.318979      7.420129
  H     -11.328162      4.910154      5.453359
  H     -12.555728      3.068150      4.283335
  H     -11.492462      0.831931      4.028701
  H      -9.218085      0.409881      4.891151
  N      -0.908068      3.696240      4.392649
  H      -1.036805      4.688306      4.602376
  H      -0.268166      3.584942      3.604748
98
Coordinates from ORCA-job orca E -6652.244795500445
  N      -2.222987      3.593007      6.668427
  Mo     -1.943361      2.182839      5.336067
  N      -2.813999      0.652331      6.332024
  C      -2.004378      0.090501      7.411772
  C      -1.097172      1.153941      8.007249
  N      -0.374536      1.871113      6.912117
  C       0.076532      3.230659      7.326078
  C      -1.154643      4.127335      7.492381
  C       0.768370      1.055366      6.398870
  C       0.786880      1.165069      4.875384
  N      -0.586166      1.060536      4.446538
  H      -0.898466      5.165985      7.218053
  H      -1.491229      4.151820      8.544977
  H       0.717274      3.604489      6.519442
  H       0.667399      3.169954      8.254379
  H       1.410614      0.368372      4.440137
  H       1.221918      2.135709      4.573667
  H       0.592901      0.009995      6.682907
  H       1.706899      1.389778      6.866106
  H      -2.623383     -0.327836      8.224240
  H      -1.405267     -0.757597      7.017896
  H      -1.703501      1.890214      8.548122
  H      -0.370607      0.717654      8.711536
  C      -3.579365      3.819248      7.138960
  C      -4.097913      5.225270      6.832172
  O      -4.669289      5.288481      5.504407
  C      -3.935662      5.818439      4.511115
  O      -2.784786      6.208710      4.603297
  C      -4.755468      5.897397      3.243766
  N      -5.941882      6.473331      3.362953
  C      -6.674637      6.598830      2.222694
  N      -6.357296      6.168837      1.017370
  C      -5.150349      5.544588      0.890443
  C      -4.776529      5.016143     -0.370358
  C      -3.567564      4.370333     -0.514840
  C      -2.689223      4.230005      0.586920
  C      -3.022777      4.734389      1.826758
  C      -4.261258      5.399563      2.005070
  C      -1.005883      0.042469      3.497521
  C      -1.580272      0.599942      2.183397
  O      -3.040135      0.645372      2.071812
  C      -3.729982      1.526924      2.795435
  O      -3.263216      2.010399      3.866662
  C      -5.065509      1.930125      2.338329
  N      -5.743113      2.623491      3.262441
  C      -6.949902      3.106924      2.916121
  N      -7.562285      2.976983      1.750240
  C      -6.891175      2.284298      0.788633
  C      -7.498956      2.161171     -0.485929
  C      -6.853305      1.492597     -1.501984
  C      -5.581185      0.919052     -1.276910
  C      -4.962317      1.018294     -0.046279
  C      -5.593753      1.702968      1.022630
  C      -3.928080     -0.212135      5.969534
  C      -5.073780     -0.251374      6.980842
  O      -5.838832      0.977827      6.999472
  C      -6.824657      1.046831      6.073998
  O      -7.028677      0.183497      5.238625
  C      -7.637034      2.310204      6.216798
  N      -7.049786      3.319629      6.847347
  C      -7.746803      4.479563      6.936526
  N      -8.954464      4.724961      6.469059
  C      -9.581536      3.695791      5.831870
  C     -10.881063      3.913936      5.312150
  C     -11.540737      2.896222      4.660080
  C     -10.931676      1.627074      4.510561
  C      -9.667079      1.381517      5.002076
  C      -8.953213      2.411780      5.669696
  H      -3.624807      3.660157      8.234603
  H      -4.277665      3.097947      6.686602
  H      -3.313302      5.986356      6.932863
  H      -4.931297      5.455370      7.506791
  H      -7.638087      7.103717      2.335595
  H      -5.472941      5.132328     -1.201271
  H      -3.283444      3.959014     -1.484591
  H      -1.735936      3.715834      0.449190
  H      -2.349115      4.610667      2.675490
  H      -1.743903     -0.649391      3.942693
  H      -0.126828     -0.568191      3.232711
  H      -1.307797     -0.052599      1.346032
  H      -1.196494      1.613315      1.998922
  H      -7.468176      3.687149      3.682901
  H      -8.478524      2.619776     -0.623843
  H      -7.320568      1.403780     -2.483852
  H      -5.078952      0.390479     -2.088618
  H      -3.985290      0.567988      0.100338
  H      -4.339102      0.099678      5.002069
  H      -3.575623     -1.257180      5.853303
  H      -5.742391     -1.088328      6.737878
  H      -4.710709     -0.361294      8.010082
  H      -7.242393      5.301816      7.452350
  H     -11.325882      4.900016      5.449084
  H     -12.540933      3.063650      4.257479
  H     -11.472372      0.831130      3.996427
  H      -9.203044      0.407464      4.871919
  N      -0.908893      3.692637      4.392522
  H      -1.033086      4.685252      4.602371
  H      -0.268477      3.578344      3.605516
98
Coordinates from ORCA-job orca E -6652.244796684543
  N      -2.221667      3.593658      6.668907
  Mo     -1.942672      2.183289      5.336574
  N      -2.813635      0.652634      6.331966
  C      -2.004159      0.090363      7.411650
  C      -1.096777      1.153449      8.007370
  N      -0.374033      1.870647      6.912326
  C       0.077602      3.229894      7.326752
  C      -1.153212      4.127030      7.493313
  C       0.768612      1.054638      6.398846
  C       0.787004      1.164375      4.875314
  N      -0.586147      1.060757      4.446533
  H      -0.896483      5.165737      7.219684
  H      -1.489855      4.151054      8.545917
  H       0.718507      3.603689      6.520235
  H       0.668351      3.168652      8.255069
  H       1.410238      0.367419      4.439857
  H       1.222377      2.134882      4.573632
  H       0.592965      0.009295      6.682928
  H       1.707298      1.388745      6.865991
  H      -2.623394     -0.327847      8.224037
  H      -1.405365     -0.757932      7.017779
  H      -1.702935      1.889783      8.548359
  H      -0.370312      0.716813      8.711544
  C      -3.578106      3.821068      7.138772
  C      -4.095295      5.227655      6.832109
  O      -4.666097      5.291878      5.504191
  C      -3.931481      5.820852      4.511175
  O      -2.780229      6.209917      4.603770
  C      -4.750910      5.900990      3.243591
  N      -5.936209      6.479274      3.362395
  C      -6.668750      6.605378      2.222056
  N      -6.352444      6.173534      1.017127
  C      -5.146694      5.546913      0.890630
  C      -4.774051      5.016510     -0.369725
  C      -3.566200      4.368594     -0.513819
  C      -2.687849      4.227815      0.587902
  C      -3.020355      4.733813      1.827359
  C      -4.257704      5.401263      2.005256
  C      -1.007059      0.042116      3.498551
  C      -1.582330      0.599085      2.184477
  O      -3.042288      0.645356      2.073683
  C      -3.730844      1.528345      2.796890
  O      -3.262577      2.012277      3.867196
  C      -5.066248      1.932960      2.340901
  N      -5.741679      2.627910      3.265422
  C      -6.947952      3.113299      2.920186
  N      -7.561727      2.984023      1.754957
  C      -6.892888      2.289600      0.792981
  C      -7.502229      2.166854     -0.480848
  C      -6.858823      1.496600     -1.497230
  C      -5.587380      0.921106     -1.273296
  C      -4.966963      1.019999     -0.043419
  C      -5.596169      1.706167      1.025834
  C      -3.927848     -0.211726      5.969704
  C      -5.073557     -0.250306      6.980984
  O      -5.839817      0.978149      6.997342
  C      -6.824820      1.044974      6.070856
  O      -7.027616      0.180295      5.236551
  C      -7.637893      2.308042      6.210800
  N      -7.049793      3.320501      6.835607
  C      -7.747020      4.480615      6.920599
  N      -8.955792      4.723293      6.454570
  C      -9.583836      3.690836      5.823574
  C     -10.884685      3.905803      5.305896
  C     -11.545272      2.884640      4.660125
  C     -10.935671      1.615251      4.514786
  C      -9.669656      1.372828      5.004213
  C      -8.955086      2.406535      5.665662
  H      -3.624236      3.661731      8.234348
  H      -4.277039      3.100648      6.685891
  H      -3.310147      5.988080      6.933507
  H      -4.928804      5.458209      7.506438
  H      -7.631087      7.112445      2.334564
  H      -5.470461      5.132994     -1.200605
  H      -3.283033      3.955888     -1.483271
  H      -1.735352      3.712113      0.450407
  H      -2.346883      4.609520      2.676175
  H      -1.744748     -0.649379      3.944829
  H      -0.128305     -0.568749      3.233214
  H      -1.310865     -0.054298      1.347423
  H      -1.197981      1.612068      1.999033
  H      -7.464262      3.695081      3.687199
  H      -8.481147      2.627082     -0.617979
  H      -7.327353      1.408015     -2.478518
  H      -5.086961      0.391275     -2.085303
  H      -3.990442      0.568359      0.102352
  H      -4.338765      0.099663      5.002044
  H      -3.575507     -1.256843      5.853978
  H      -5.741407     -1.088214      6.739155
  H      -4.710531     -0.358125      8.010466
  H      -7.241704      5.305475      7.431330
  H     -11.329891      4.892200      5.439305
  H     -12.546569      3.049550      4.259221
  H     -11.477130      0.816628      4.005621
  H      -9.205236      0.398528      4.877206
  N      -0.907760      3.692731      4.392962
  H      -1.033115      4.685517      4.601178
  H      -0.267035      3.577913      3.606305
98
Coordinates from ORCA-job orca E -6652.244797638919
  N      -2.222271      3.593238      6.667162
  Mo     -1.942952      2.181364      5.336319
  N      -2.813494      0.652010      6.333360
  C      -2.003470      0.090651      7.413167
  C      -1.096038      1.154460      8.007639
  N      -0.373965      1.870840      6.911590
  C       0.077595      3.230647      7.324590
  C      -1.153282      4.128059      7.489964
  C       0.769008      1.054805      6.398839
  C       0.787047      1.162856      4.875217
  N      -0.586281      1.058273      4.447260
  H      -0.896748      5.166255      7.214273
  H      -1.489097      4.153964      8.542776
  H       0.718707      3.603460      6.517791
  H       0.668002      3.170412      8.253177
  H       1.410263      0.365545      4.440415
  H       1.222045      2.133189      4.572276
  H       0.594000      0.009665      6.684113
  H       1.707593      1.389817      6.865534
  H      -2.622368     -0.326762      8.226237
  H      -1.404820     -0.757980      7.019897
  H      -1.702044      1.891141      8.548335
  H      -0.369109      0.718476      8.711739
  C      -3.578133      3.819832      7.138988
  C      -4.096490      5.226126      6.832930
  O      -4.668126      5.290345      5.505369
  C      -3.933860      5.818674      4.511854
  O      -2.782477      6.207591      4.603810
  C      -4.753632      5.898708      3.244437
  N      -5.939203      6.476317      3.363653
  C      -6.671837      6.602822      2.223419
  N      -6.355270      6.172010      1.018191
  C      -5.149235      5.546087      0.891263
  C      -4.776186      5.017024     -0.369576
  C      -3.568063      4.369805     -0.514128
  C      -2.689853      4.228106      0.587603
  C      -3.022705      4.732756      1.827498
  C      -4.260307      5.399728      2.005839
  C      -1.006496      0.040621      3.497843
  C      -1.581068      0.598575      2.183845
  O      -3.040962      0.644453      2.071937
  C      -3.730370      1.526354      2.795701
  O      -3.262667      2.009426      3.866594
  C      -5.065911      1.930437      2.339747
  N      -5.742923      2.622376      3.265364
  C      -6.949239      3.107561      2.919879
  N      -7.561304      2.981158      1.753440
  C      -6.890953      2.289449      0.790537
  C      -7.498663      2.169402     -0.484301
  C      -6.853899      1.501352     -1.501294
  C      -5.582542      0.925802     -1.277075
  C      -4.963476      1.022482     -0.046336
  C      -5.594197      1.706144      1.023609
  C      -3.928752     -0.211892      5.973249
  C      -5.073419     -0.248543      6.985840
  O      -5.839869      0.979745      7.000686
  C      -6.825988      1.044957      6.075228
  O      -7.030041      0.178506      5.243066
  C      -7.638394      2.308551      6.213821
  N      -7.050312      3.320880      6.838864
  C      -7.746919      4.481328      6.923198
  N      -8.954983      4.724822      6.455771
  C      -9.582928      3.692707      5.824111
  C     -10.882912      3.908671      5.304711
  C     -11.543746      2.887824      4.658660
  C     -10.935095      1.617833      4.514686
  C      -9.669829      1.374487      5.005609
  C      -8.955028      2.407820      5.667375
  H      -3.622799      3.660686      8.234654
  H      -4.277583      3.099290      6.687108
  H      -3.312096      5.987323      6.934305
  H      -4.929935      5.455568      7.507708
  H      -7.634406      7.109342      2.336348
  H      -5.472574      5.133847     -1.200425
  H      -3.284712      3.958146     -1.483975
  H      -1.737117      3.712951      0.449738
  H      -2.349489      4.607596      2.676383
  H      -1.744028     -0.651676      3.943109
  H      -0.127240     -0.569437      3.232291
  H      -1.308986     -0.054215      1.346512
  H      -1.196760      1.611762      1.999441
  H      -7.467324      3.686394      3.687927
  H      -8.477522      2.629691     -0.621627
  H      -7.321337      1.414603     -2.483267
  H      -5.081089      0.397722     -2.089584
  H      -3.986826      0.571162      0.099534
  H      -4.340423      0.099010      5.005715
  H      -3.577253     -1.257345      5.858186
  H      -5.741346     -1.086948      6.745862
  H      -4.709397     -0.354203      8.015177
  H      -7.241526      5.305773      7.434488
  H     -11.327381      4.895542      5.437077
  H     -12.544414      3.053489      4.256511
  H     -11.476696      0.819440      4.005304
  H      -9.206106      0.399759      4.879457
  N      -0.909206      3.690498      4.390635
  H      -1.035328      4.683450      4.597581
  H      -0.268504      3.575184      3.604041
98
Coordinates from ORCA-job orca E -6652.244799155283
  N      -2.222208      3.593475      6.666754
  Mo     -1.942911      2.181156      5.336370
  N      -2.813332      0.652122      6.333738
  C      -2.003548      0.090893      7.413788
  C      -1.095881      1.154769      8.007897
  N      -0.373991      1.870816      6.911500
  C       0.077781      3.230739      7.324173
  C      -1.153015      4.128431      7.489186
  C       0.768941      1.054560      6.398968
  C       0.787063      1.162130      4.875316
  N      -0.586283      1.057843      4.447380
  H      -0.896338      5.166468      7.213050
  H      -1.488586      4.154809      8.542063
  H       0.719102      3.603167      6.517373
  H       0.667917      3.170627      8.252933
  H       1.409961      0.364418      4.440797
  H       1.222488      2.132181      4.572047
  H       0.593943      0.009505      6.684579
  H       1.707539      1.389615      6.865608
  H      -2.622666     -0.325876      8.227025
  H      -1.405174     -0.758154      7.021037
  H      -1.701687      1.891585      8.548633
  H      -0.368779      0.718841      8.711849
  C      -3.577907      3.820000      7.138943
  C      -4.096526      5.226202      6.832940
  O      -4.667589      5.290660      5.505102
  C      -3.932909      5.818957      4.511939
  O      -2.781359      6.207355      4.604190
  C      -4.752203      5.899567      3.244229
  N      -5.937296      6.478219      3.363092
  C      -6.669522      6.605248      2.222624
  N      -6.353016      6.173943      1.017562
  C      -5.147458      5.547045      0.891014
  C      -4.774532      5.017462     -0.369652
  C      -3.566865      4.369300     -0.513806
  C      -2.688974      4.227173      0.588126
  C      -3.021739      4.732258      1.827863
  C      -4.258926      5.400102      2.005816
  C      -1.006708      0.040551      3.497622
  C      -1.581032      0.598781      2.183602
  O      -3.040928      0.644994      2.071238
  C      -3.730211      1.526588      2.795484
  O      -3.262103      2.008989      3.866512
  C      -5.065721      1.931404      2.340175
  N      -5.741803      2.623997      3.266005
  C      -6.947714      3.110378      2.920770
  N      -7.560256      2.984441      1.754529
  C      -6.891000      2.291753      0.791565
  C      -7.499245      2.171929     -0.483025
  C      -6.855544      1.502743     -1.499965
  C      -5.584778      0.925835     -1.275953
  C      -4.965145      1.022352     -0.045480
  C      -5.594734      1.707216      1.024339
  C      -3.928689     -0.211655      5.973634
  C      -5.073724     -0.248018      6.985909
  O      -5.840631      0.979968      6.999876
  C      -6.825839      1.044945      6.073420
  O      -7.028843      0.178498      5.241011
  C      -7.638701      2.308257      6.211464
  N      -7.050569      3.321519      6.834957
  C      -7.747688      4.481690      6.918757
  N      -8.956484      4.723974      6.452581
  C      -9.584547      3.690831      5.822689
  C     -10.885343      3.905423      5.304799
  C     -11.546295      2.883553      4.660456
  C     -10.936903      1.613895      4.516765
  C      -9.670822      1.371868      5.006256
  C      -8.955938      2.406264      5.666247
  H      -3.622338      3.661067      8.234660
  H      -4.277637      3.099523      6.687369
  H      -3.312583      5.987765      6.935022
  H      -4.930494      5.454950      7.507334
  H      -7.631628      7.112690      2.335284
  H      -5.470654      5.134547     -1.200685
  H      -3.283661      3.957192     -1.483508
  H      -1.736545      3.711378      0.450530
  H      -2.348867      4.606679      2.676972
  H      -1.744221     -0.651836      3.942753
  H      -0.127416     -0.569389      3.231889
  H      -1.308992     -0.053968      1.346226
  H      -1.196391      1.611899      1.999514
  H      -7.464981      3.689860      3.688869
  H      -8.477618      2.633278     -0.620212
  H      -7.323460      1.416099     -2.481720
  H      -5.084259      0.396786     -2.088406
  H      -3.988923      0.570054      0.100269
  H      -4.340136      0.099269      5.006011
  H      -3.577339     -1.257180      5.858799
  H      -5.741201     -1.086768      6.745817
  H      -4.710162     -0.352913      8.015462
  H      -7.242000      5.306970      7.428383
  H     -11.330365      4.892090      5.436808
  H     -12.547613      3.048169      4.259499
  H     -11.478592      0.814659      4.008792
  H      -9.206578      0.397355      4.880310
  N      -0.908983      3.690000      4.390418
  H      -1.032703      4.682919      4.599014
  H      -0.268577      3.574283      3.603646
