97
Coordinates from ORCA-job orca E -6257.757167028118
  N      -2.928222      1.379318      5.201714
  Mo     -3.630396      3.296959      5.137319
  N      -4.492193      3.008829      6.877966
  C      -3.634476      3.083006      8.037236
  C      -2.247403      2.540945      7.672290
  N      -1.780055      3.164060      6.424840
  C      -0.797404      2.309984      5.742926
  C      -1.527011      1.160572      5.002006
  C      -1.233668      4.503718      6.679727
  C      -1.758416      5.439072      5.579817
  N      -3.172700      5.179307      5.434453
  H      -1.266311      1.177457      3.926396
  H      -1.219887      0.181470      5.399143
  H      -0.268892      2.923073      5.009744
  H      -0.068111      1.918551      6.462951
  H      -1.547402      6.479625      5.846937
  H      -1.243448      5.218286      4.633907
  H      -1.613042      4.867251      7.637801
  H      -0.139736      4.493431      6.716544
  H      -4.031331      2.488110      8.873212
  H      -3.556607      4.127698      8.384654
  H      -2.345955      1.468242      7.493683
  H      -1.531643      2.709507      8.485964
  C      -3.891287      1.054162      4.248425
  C      -4.836937     -0.105577      4.585924
  C      -6.243225      0.143237      4.011398
  C      -6.194205      0.539444      2.562611
  N      -6.106885      1.857180      2.325421
  C      -6.033686      2.247017      1.051610
  N      -6.051730      1.500363     -0.013726
  C      -6.143547      0.154704      0.183251
  C      -6.162621     -0.697081     -0.927703
  C      -6.237351     -2.060689     -0.749632
  C      -6.291281     -2.604171      0.536146
  C      -6.277347     -1.792440      1.644928
  C      -6.208987     -0.392132      1.500359
  C      -4.019552      6.276738      5.832615
  C      -3.948816      7.528888      4.934286
  C      -4.233926      7.228957      3.463962
  C      -5.646525      6.792298      3.193062
  N      -6.525486      6.840466      4.200428
  C      -7.736170      6.349381      3.976315
  N      -8.201950      5.814045      2.877078
  C      -7.370447      5.835281      1.798664
  C      -7.839058      5.366853      0.564178
  C      -7.021022      5.405627     -0.545653
  C      -5.718170      5.894240     -0.445582
  C      -5.227135      6.348172      0.758306
  C      -6.041546      6.338504      1.905754
  C      -5.858323      2.699293      7.184936
  C      -6.706407      3.930605      7.568748
  C      -8.204210      3.626828      7.588842
  C      -8.808837      3.366599      6.234852
  N      -8.025175      3.429362      5.172759
  C      -8.553600      3.165386      3.967932
  N      -9.776915      2.809653      3.716194
  C     -10.632285      2.764724      4.772026
  C     -11.979099      2.426569      4.550929
  C     -12.857811      2.384806      5.602646
  C     -12.425863      2.673651      6.904466
  C     -11.117751      2.998952      7.151994
  C     -10.187589      3.052121      6.094308
  H      -3.496317      0.935154      3.214831
  H      -4.559395      1.981369      4.301196
  H      -4.903881     -0.201561      5.672773
  H      -4.431879     -1.035560      4.180034
  H      -6.859580     -0.746993      4.140094
  H      -6.714152      0.965079      4.560965
  H      -5.951870      3.317164      0.893592
  H      -6.115635     -0.251291     -1.908184
  H      -6.253272     -2.714570     -1.607207
  H      -6.345677     -3.674706      0.659663
  H      -6.319579     -2.225565      2.631996
  H      -5.051322      5.922164      5.820638
  H      -3.772203      6.597108      6.859951
  H      -2.960781      7.985895      5.003373
  H      -4.686084      8.243650      5.300288
  H      -4.026411      8.124434      2.869749
  H      -3.550863      6.443053      3.116649
  H      -8.421830      6.392941      4.816702
  H      -8.848888      4.989618      0.512508
  H      -7.388352      5.050413     -1.495564
  H      -5.089060      5.914683     -1.321953
  H      -4.218359      6.726028      0.821906
  H      -5.922675      1.967199      8.008017
  H      -6.313613      2.251542      6.298648
  H      -6.403608      4.286085      8.554862
  H      -6.512049      4.727167      6.846977
  H      -8.393666      2.756195      8.223492
  H      -8.732139      4.475620      8.033255
  H      -7.878638      3.223101      3.135432
  H     -12.284991      2.214431      3.538632
  H     -13.891980      2.130547      5.430016
  H     -13.133911      2.638364      7.717598
  H     -10.793684      3.222276      8.156017
  N      -2.347890      3.433698      3.442214
  N      -1.492887      3.524857      2.312143
97
Coordinates from ORCA-job orca E -6257.819063681373
  N      -2.918487      1.392181      5.191832
  Mo     -3.619799      3.317063      5.141594
  N      -4.488426      3.024473      6.886813
  C      -3.620547      3.093816      8.048832
  C      -2.237969      2.546614      7.679102
  N      -1.768253      3.175820      6.423851
  C      -0.783999      2.319539      5.730691
  C      -1.515131      1.174916      4.985485
  C      -1.217042      4.522292      6.683118
  C      -1.738239      5.463819      5.590429
  N      -3.155784      5.202985      5.451016
  H      -1.253929      1.200514      3.910095
  H      -1.207939      0.190705      5.377134
  H      -0.256730      2.938478      4.998518
  H      -0.051328      1.925951      6.450751
  H      -1.525384      6.505597      5.865009
  H      -1.224123      5.249551      4.639764
  H      -1.595764      4.880166      7.647041
  H      -0.119877      4.506366      6.719984
  H      -4.017035      2.496811      8.886531
  H      -3.534901      4.139601      8.402604
  H      -2.338818      1.472910      7.497101
  H      -1.515491      2.711624      8.492380
  C      -3.890473      1.073303      4.234508
  C      -4.840360     -0.086458      4.568423
  C      -6.255187      0.160451      4.001890
  C      -6.223089      0.567735      2.554494
  N      -6.145997      1.885051      2.321059
  C      -6.084088      2.284343      1.037847
  N      -6.107216      1.533978     -0.037438
  C      -6.190382      0.185367      0.162802
  C      -6.214637     -0.673407     -0.951669
  C      -6.280366     -2.040298     -0.770316
  C      -6.320459     -2.585826      0.523585
  C      -6.301387     -1.768909      1.633612
  C      -6.241775     -0.363882      1.484748
  C      -4.017299      6.289600      5.861691
  C      -3.940822      7.531687      4.952089
  C      -4.211955      7.217096      3.478742
  C      -5.621323      6.782082      3.173829
  N      -6.531623      6.842909      4.148842
  C      -7.752901      6.356392      3.887171
  N      -8.187060      5.815204      2.770472
  C      -7.313077      5.822093      1.722385
  C      -7.740521      5.345070      0.468628
  C      -6.879306      5.369182     -0.610978
  C      -5.569224      5.852012     -0.465311
  C      -5.119656      6.313045      0.755413
  C      -5.980024      6.317664      1.875009
  C      -5.863653      2.714831      7.191090
  C      -6.723958      3.936665      7.577690
  C      -8.220550      3.616299      7.599530
  C      -8.838644      3.348950      6.248650
  N      -8.071992      3.421800      5.172055
  C      -8.623305      3.148601      3.968340
  N      -9.856684      2.774985      3.736324
  C     -10.690518      2.720753      4.813641
  C     -12.042979      2.364790      4.621323
  C     -12.902118      2.313390      5.695073
  C     -12.444412      2.610297      6.993127
  C     -11.129815      2.953001      7.211690
  C     -10.220795      3.016080      6.130495
  H      -3.500661      0.965536      3.201011
  H      -4.567787      2.001188      4.290979
  H      -4.903338     -0.189371      5.658133
  H      -4.431118     -1.015260      4.153938
  H      -6.867982     -0.737278      4.131987
  H      -6.726583      0.978360      4.560743
  H      -6.008741      3.360312      0.882611
  H      -6.178266     -0.226912     -1.939506
  H      -6.300064     -2.699546     -1.632129
  H      -6.368152     -3.662857      0.650200
  H      -6.333026     -2.203057      2.627607
  H      -5.050953      5.930083      5.849648
  H      -3.776524      6.612231      6.893489
  H      -2.947796      7.988655      5.026300
  H      -4.680960      8.255030      5.309053
  H      -3.991227      8.108395      2.874851
  H      -3.523318      6.424686      3.149678
  H      -8.469177      6.410876      4.708446
  H      -8.756052      4.972411      0.381308
  H      -7.215134      5.006325     -1.576925
  H      -4.903015      5.860434     -1.322030
  H      -4.105230      6.685196      0.854737
  H      -5.924562      1.976748      8.013669
  H      -6.318237      2.266217      6.300609
  H      -6.424308      4.294608      8.569388
  H      -6.535483      4.739296      6.856400
  H      -8.398638      2.739391      8.237360
  H      -8.759833      4.459810      8.051302
  H      -7.955612      3.218053      3.117583
  H     -12.370112      2.146313      3.610145
  H     -13.942850      2.044773      5.543536
  H     -13.138172      2.567321      7.826736
  H     -10.785066      3.182661      8.214440
  N      -2.376104      3.467794      3.449203
  N      -1.615476      3.553938      2.420862
97
Coordinates from ORCA-job orca E -6257.853424008810
  N      -2.907611      1.383454      5.188153
  Mo     -3.609243      3.313171      5.142405
  N      -4.482031      3.025203      6.893667
  C      -3.605167      3.094299      8.055792
  C      -2.225370      2.542248      7.684719
  N      -1.752901      3.171164      6.421976
  C      -0.768005      2.310581      5.723645
  C      -1.501302      1.166094      4.977479
  C      -1.197820      4.522119      6.679613
  C      -1.716437      5.466710      5.588198
  N      -3.136456      5.206130      5.453278
  H      -1.239047      1.192957      3.902205
  H      -1.194163      0.180229      5.368036
  H      -0.241152      2.931755      4.991356
  H      -0.033291      1.917988      6.444521
  H      -1.501411      6.509168      5.865281
  H      -1.201846      5.255613      4.636332
  H      -1.575992      4.877987      7.646033
  H      -0.098888      4.501356      6.716994
  H      -4.001742      2.499361      8.896554
  H      -3.513348      4.141213      8.409708
  H      -2.327262      1.467686      7.503415
  H      -1.498561      2.707458      8.496779
  C      -3.889268      1.065492      4.228938
  C      -4.841548     -0.093153      4.566152
  C      -6.259710      0.149898      4.003800
  C      -6.226539      0.554241      2.555679
  N      -6.149432      1.868803      2.315655
  C      -6.081566      2.261873      1.024189
  N      -6.101393      1.501074     -0.052000
  C      -6.186017      0.152747      0.160961
  C      -6.207089     -0.720001     -0.948274
  C      -6.273399     -2.087417     -0.754558
  C      -6.317459     -2.623257      0.547943
  C      -6.301611     -1.793088      1.651738
  C      -6.241640     -0.386664      1.488658
  C      -4.010171      6.284466      5.871537
  C      -3.944817      7.527805      4.964211
  C      -4.220719      7.223869      3.489248
  C      -5.631894      6.790621      3.183234
  N      -6.538947      6.841930      4.159041
  C      -7.771455      6.360709      3.892394
  N      -8.210193      5.835566      2.765623
  C      -7.333327      5.853847      1.717255
  C      -7.763302      5.395780      0.452351
  C      -6.900971      5.431651     -0.627526
  C      -5.583906      5.907826     -0.474273
  C      -5.132905      6.349882      0.755221
  C      -5.995946      6.341723      1.876725
  C      -5.863203      2.719807      7.193993
  C      -6.724119      3.941039      7.577869
  C      -8.220697      3.620386      7.594228
  C      -8.834342      3.355385      6.239380
  N      -8.063717      3.433144      5.165199
  C      -8.615623      3.161794      3.954496
  N      -9.854194      2.786022      3.716834
  C     -10.687892      2.727999      4.797032
  C     -12.043233      2.370449      4.604027
  C     -12.904303      2.314966      5.679593
  C     -12.446062      2.609491      6.982071
  C     -11.128414      2.953702      7.200455
  C     -10.218880      3.020401      6.116866
  H      -3.504129      0.962070      3.195105
  H      -4.576220      1.993090      4.284453
  H      -4.900266     -0.195339      5.657857
  H      -4.430759     -1.022955      4.149968
  H      -6.871423     -0.750477      4.138044
  H      -6.732249      0.968635      4.562528
  H      -6.004537      3.337819      0.863089
  H      -6.167527     -0.281858     -1.943132
  H      -6.290481     -2.756520     -1.612782
  H      -6.365654     -3.702058      0.684839
  H      -6.336372     -2.218760      2.652474
  H      -5.043288      5.917989      5.863764
  H      -3.769007      6.603199      6.905755
  H      -2.951323      7.989615      5.038812
  H      -4.688081      8.248428      5.328283
  H      -4.003869      8.122504      2.890304
  H      -3.530720      6.435785      3.149102
  H      -8.486711      6.406676      4.717750
  H      -8.783027      5.027886      0.359300
  H      -7.238673      5.082955     -1.601371
  H      -4.915300      5.925385     -1.332732
  H      -4.114353      6.717052      0.860612
  H      -5.927593      1.979602      8.016934
  H      -6.315547      2.271311      6.299951
  H      -6.427763      4.299566      8.573174
  H      -6.532213      4.745629      6.857028
  H      -8.402314      2.741062      8.232137
  H      -8.765075      4.463030      8.046847
  H      -7.940860      3.236951      3.103860
  H     -12.371655      2.153742      3.589664
  H     -13.947645      2.044905      5.526706
  H     -13.141213      2.563511      7.818305
  H     -10.782852      3.181530      8.206532
  N      -2.400429      3.469055      3.447708
  N      -1.736114      3.544309      2.532618
97
Coordinates from ORCA-job orca E -6257.860052160611
  N      -2.927745      1.405045      5.162088
  Mo     -3.603027      3.345510      5.146424
  N      -4.496115      3.063133      6.891515
  C      -3.622096      3.124341      8.062003
  C      -2.247686      2.547482      7.710808
  N      -1.744471      3.168475      6.451262
  C      -0.769739      2.292184      5.748797
  C      -1.516427      1.171639      4.970286
  C      -1.171687      4.513817      6.717225
  C      -1.661075      5.468359      5.618826
  N      -3.087064      5.233975      5.463114
  H      -1.230417      1.204856      3.900585
  H      -1.231962      0.174600      5.352136
  H      -0.220474      2.917445      5.034726
  H      -0.047920      1.879262      6.473961
  H      -1.435157      6.508514      5.902478
  H      -1.127495      5.257482      4.676842
  H      -1.556995      4.870261      7.681843
  H      -0.072120      4.470736      6.773351
  H      -4.036486      2.535948      8.900354
  H      -3.517411      4.169516      8.421111
  H      -2.361696      1.473750      7.526830
  H      -1.525242      2.700845      8.531704
  C      -3.919536      1.107238      4.195334
  C      -4.889631     -0.043526      4.515555
  C      -6.305602      0.199099      3.943406
  C      -6.263782      0.610168      2.495691
  N      -6.207876      1.925352      2.256351
  C      -6.111081      2.319622      0.964174
  N      -6.094590      1.557646     -0.114430
  C      -6.164491      0.207438      0.100328
  C      -6.149330     -0.669938     -1.008029
  C      -6.197807     -2.039212     -0.813338
  C      -6.260786     -2.575018      0.490460
  C      -6.280676     -1.740826      1.592987
  C      -6.240033     -0.332431      1.427230
  C      -3.958324      6.322083      5.867943
  C      -3.885753      7.541669      4.933300
  C      -4.167361      7.187752      3.471455
  C      -5.586262      6.766874      3.178387
  N      -6.501711      6.903038      4.136586
  C      -7.756676      6.471481      3.870495
  N      -8.205621      5.918900      2.759440
  C      -7.309797      5.840212      1.728475
  C      -7.740532      5.338899      0.477890
  C      -6.858463      5.274463     -0.585260
  C      -5.519633      5.692874     -0.430556
  C      -5.069615      6.177024      0.784483
  C      -5.951890      6.266222      1.889099
  C      -5.883163      2.758596      7.180111
  C      -6.752521      3.974659      7.555557
  C      -8.245787      3.637892      7.593538
  C      -8.884152      3.353309      6.252776
  N      -8.141618      3.446032      5.161003
  C      -8.719661      3.159115      3.962809
  N      -9.957612      2.757431      3.753931
  C     -10.760236      2.681598      4.857448
  C     -12.113412      2.292915      4.700979
  C     -12.945620      2.220458      5.799262
  C     -12.460534      2.528640      7.090888
  C     -11.144466      2.903832      7.273106
  C     -10.265299      2.987925      6.164761
  H      -3.539949      1.020025      3.159698
  H      -4.614014      2.042718      4.251830
  H      -4.953466     -0.156006      5.607569
  H      -4.474771     -0.972420      4.095942
  H      -6.913135     -0.707097      4.072506
  H      -6.787887      1.012956      4.502983
  H      -6.046195      3.398585      0.805086
  H      -6.095713     -0.232384     -2.005353
  H      -6.186287     -2.711562     -1.672411
  H      -6.295577     -3.656698      0.628537
  H      -6.330490     -2.166019      2.595852
  H      -4.993963      5.961112      5.867182
  H      -3.717923      6.650329      6.899903
  H      -2.885711      7.997496      4.993225
  H      -4.619075      8.283890      5.280927
  H      -3.930817      8.056347      2.832455
  H      -3.490050      6.375425      3.161719
  H      -8.478918      6.585031      4.685096
  H      -8.777497      5.015116      0.384288
  H      -7.195814      4.888430     -1.547892
  H      -4.833863      5.629745     -1.276416
  H      -4.032969      6.496594      0.892807
  H      -5.948138      2.017981      8.005109
  H      -6.327501      2.302954      6.284312
  H      -6.452389      4.348390      8.546782
  H      -6.572216      4.774906      6.824776
  H      -8.410958      2.762454      8.245168
  H      -8.797293      4.474465      8.053624
  H      -8.063663      3.253666      3.095228
  H     -12.464614      2.065704      3.693908
  H     -13.988551      1.925764      5.673490
  H     -13.133646      2.468558      7.947237
  H     -10.777478      3.141464      8.271933
  N      -2.439015      3.519751      3.427540
  N      -1.793193      3.605728      2.509055
97
Coordinates from ORCA-job orca E -6257.864125839937
  N      -2.905916      1.367149      5.159938
  Mo     -3.582985      3.306366      5.159682
  N      -4.473447      3.046848      6.912137
  C      -3.585622      3.116363      8.080306
  C      -2.213095      2.529432      7.736061
  N      -1.700426      3.139999      6.467154
  C      -0.733985      2.256792      5.751051
  C      -1.488498      1.140820      4.963816
  C      -1.127230      4.492743      6.716923
  C      -1.619129      5.438683      5.608299
  N      -3.048715      5.204617      5.458424
  H      -1.197597      1.175047      3.894665
  H      -1.202211      0.141495      5.342290
  H      -0.185439      2.889145      5.039834
  H      -0.005436      1.843658      6.472743
  H      -1.396212      6.483443      5.887105
  H      -1.077414      5.230078      4.668992
  H      -1.511245      4.852093      7.682594
  H      -0.025386      4.444277      6.777166
  H      -4.001770      2.537745      8.926921
  H      -3.472232      4.163438      8.435592
  H      -2.325742      1.453135      7.557863
  H      -1.486068      2.686655      8.555510
  C      -3.918807      1.058350      4.203258
  C      -4.880638     -0.098155      4.543935
  C      -6.311513      0.096732      3.991070
  C      -6.293816      0.475853      2.534627
  N      -6.275542      1.782232      2.260346
  C      -6.172778      2.142134      0.954697
  N      -6.129178      1.350769     -0.106194
  C      -6.169753      0.005309      0.149552
  C      -6.126649     -0.908231     -0.932468
  C      -6.140958     -2.272883     -0.696464
  C      -6.197055     -2.772355      0.625332
  C      -6.243811     -1.903036      1.701676
  C      -6.239093     -0.498070      1.491017
  C      -3.935522      6.278498      5.879618
  C      -3.902198      7.515301      4.968314
  C      -4.220356      7.216463      3.501638
  C      -5.648389      6.813802      3.215174
  N      -6.543753      6.894007      4.196012
  C      -7.818775      6.512101      3.917917
  N      -8.301986      6.069928      2.770274
  C      -7.421400      6.055199      1.721279
  C      -7.887603      5.687821      0.433744
  C      -7.024865      5.698150     -0.647771
  C      -5.666870      6.056760     -0.478707
  C      -5.184088      6.409775      0.770060
  C      -6.048060      6.421409      1.895076
  C      -5.867548      2.752944      7.191873
  C      -6.730069      3.974156      7.556175
  C      -8.224704      3.647218      7.571841
  C      -8.839124      3.387160      6.213522
  N      -8.074391      3.513102      5.141241
  C      -8.630124      3.260192      3.920429
  N      -9.865703      2.863385      3.672200
  C     -10.686839      2.751187      4.761642
  C     -12.038073      2.363088      4.569736
  C     -12.891460      2.256532      5.650560
  C     -12.431786      2.529354      6.962332
  C     -11.118595      2.903556      7.178368
  C     -10.219518      3.020730      6.087636
  H      -3.558319      0.980504      3.162333
  H      -4.646914      1.989779      4.251715
  H      -4.922907     -0.200778      5.640004
  H      -4.449728     -1.025368      4.129194
  H      -6.890420     -0.826095      4.150769
  H      -6.810395      0.908682      4.541379
  H      -6.127788      3.218086      0.768270
  H      -6.078186     -0.499635     -1.946045
  H      -6.107361     -2.972859     -1.537076
  H      -6.205243     -3.853132      0.796507
  H      -6.288780     -2.299332      2.719885
  H      -4.966447      5.901243      5.900331
  H      -3.681514      6.589083      6.914568
  H      -2.903459      7.983080      5.020053
  H      -4.630011      8.245318      5.359880
  H      -3.998111      8.114828      2.893960
  H      -3.548630      6.423755      3.131487
  H      -8.522958      6.570322      4.756817
  H      -8.938908      5.405635      0.329598
  H      -7.389274      5.412924     -1.639004
  H      -4.994187      6.050824     -1.341400
  H      -4.133555      6.687679      0.889680
  H      -5.943651      2.009967      8.016905
  H      -6.304639      2.296207      6.290854
  H      -6.439092      4.347023      8.553971
  H      -6.533209      4.776009      6.828233
  H      -8.410255      2.765645      8.215056
  H      -8.786018      4.477649      8.037842
  H      -7.948866      3.389818      3.069383
  H     -12.372104      2.163376      3.547499
  H     -13.934052      1.961802      5.496003
  H     -13.122269      2.442678      7.806680
  H     -10.770498      3.113520      8.193544
  N      -2.508649      3.500571      3.393782
  N      -1.890593      3.600782      2.447301
97
Coordinates from ORCA-job orca E -6257.868150680192
  N      -2.944036      1.387182      5.137117
  Mo     -3.586148      3.330334      5.163289
  N      -4.495440      3.082659      6.909261
  C      -3.617646      3.139422      8.083068
  C      -2.256025      2.524975      7.750423
  N      -1.714671      3.127588      6.491883
  C      -0.767287      2.230903      5.770430
  C      -1.530520      1.143204      4.957207
  C      -1.120823      4.469678      6.744413
  C      -1.580327      5.421441      5.628805
  N      -3.007550      5.219443      5.460460
  H      -1.221211      1.188744      3.894201
  H      -1.266311      0.133983      5.324585
  H      -0.199833      2.864962      5.076403
  H      -0.052386      1.792418      6.489609
  H      -1.341988      6.462786      5.907416
  H      -1.029118      5.201892      4.697087
  H      -1.507583      4.836398      7.705446
  H      -0.022073      4.396837      6.819780
  H      -4.051055      2.568954      8.926609
  H      -3.488469      4.182492      8.441169
  H      -2.384879      1.451617      7.565138
  H      -1.534774      2.664213      8.576776
  C      -3.955078      1.098047      4.174048
  C      -4.923960     -0.052970      4.501314
  C      -6.340350      0.151071      3.923715
  C      -6.289402      0.526187      2.467129
  N      -6.268915      1.830077      2.189455
  C      -6.124817      2.188039      0.886969
  N      -6.039840      1.395413     -0.168745
  C      -6.084436      0.051200      0.089762
  C      -6.003748     -0.864222     -0.988092
  C      -6.021793     -2.226738     -0.749833
  C      -6.121027     -2.724239      0.570170
  C      -6.205931     -1.853629      1.641546
  C      -6.196772     -0.450100      1.427948
  C      -3.881615      6.306748      5.868187
  C      -3.837758      7.516139      4.925026
  C      -4.175647      7.165418      3.476870
  C      -5.613072      6.782021      3.221993
  N      -6.494684      6.925916      4.205986
  C      -7.786458      6.586624      3.948135
  N      -8.297598      6.137601      2.817046
  C      -7.422857      6.038457      1.768070
  C      -7.910846      5.638891      0.498793
  C      -7.053027      5.560252     -0.582224
  C      -5.678477      5.858745     -0.431241
  C      -5.175499      6.241178      0.799443
  C      -6.034158      6.344176      1.922943
  C      -5.891556      2.794880      7.179379
  C      -6.752079      4.019782      7.529908
  C      -8.244608      3.690045      7.567303
  C      -8.879487      3.405441      6.224266
  N      -8.138120      3.531526      5.135588
  C      -8.716075      3.255252      3.930339
  N      -9.949121      2.839135      3.710999
  C     -10.744844      2.723742      4.818467
  C     -12.092253      2.310434      4.658728
  C     -12.920536      2.199343      5.757524
  C     -12.438641      2.492014      7.056401
  C     -11.128363      2.890528      7.240850
  C     -10.255234      3.013176      6.130702
  H      -3.594934      1.034441      3.131637
  H      -4.687048      2.031816      4.214874
  H      -4.981415     -0.157792      5.595655
  H      -4.489304     -0.981482      4.094626
  H      -6.926963     -0.766356      4.077407
  H      -6.843034      0.967961      4.461980
  H      -6.076129      3.264402      0.700584
  H      -5.923380     -0.458508     -1.999204
  H      -5.958455     -2.927286     -1.586193
  H      -6.132760     -3.803152      0.742390
  H      -6.285033     -2.247590      2.656835
  H      -4.915045      5.937164      5.901261
  H      -3.624023      6.634287      6.897003
  H      -2.832537      7.969849      4.950994
  H      -4.546131      8.271612      5.300881
  H      -3.940568      8.028378      2.826482
  H      -3.523677      6.344952      3.133808
  H      -8.479169      6.698888      4.789560
  H      -8.973478      5.402861      0.409470
  H      -7.433194      5.249714     -1.558288
  H      -5.010735      5.780349     -1.292225
  H      -4.113043      6.468197      0.906394
  H      -5.972582      2.056398      8.006918
  H      -6.322855      2.331562      6.278995
  H      -6.453963      4.412245      8.516782
  H      -6.562138      4.807788      6.786456
  H      -8.420998      2.820165      8.227054
  H      -8.804224      4.521633      8.031648
  H      -8.052979      3.374320      3.067663
  H     -12.443908      2.094997      3.647190
  H     -13.959307      1.885338      5.627772
  H     -13.108596      2.401186      7.914704
  H     -10.763409      3.114767      8.245389
  N      -2.544693      3.536630      3.384617
  N      -1.935647      3.642611      2.429031
97
Coordinates from ORCA-job orca E -6257.870604441347
  N      -2.982506      1.422046      5.101491
  Mo     -3.596953      3.357162      5.172714
  N      -4.518245      3.110487      6.913557
  C      -3.649954      3.149318      8.091116
  C      -2.298144      2.515741      7.760227
  N      -1.735562      3.121378      6.517118
  C      -0.806887      2.223162      5.779917
  C      -1.573510      1.167525      4.934760
  C      -1.126773      4.451865      6.778038
  C      -1.559218      5.412213      5.660601
  N      -2.980383      5.237228      5.473265
  H      -1.248651      1.235296      3.877665
  H      -1.324400      0.147057      5.281264
  H      -0.225483      2.866252      5.106912
  H      -0.101416      1.754063      6.488436
  H      -1.308115      6.449633      5.942182
  H      -0.999620      5.185989      4.734657
  H      -1.516195      4.820800      7.736403
  H      -0.031082      4.359890      6.866180
  H      -4.095055      2.581490      8.930327
  H      -3.506474      4.186576      8.457353
  H      -2.439527      1.446635      7.560231
  H      -1.581698      2.633184      8.593309
  C      -3.988373      1.150098      4.132878
  C      -4.947048     -0.012356      4.441610
  C      -6.357677      0.181147      3.851057
  C      -6.299416      0.564680      2.397429
  N      -6.323495      1.868254      2.127581
  C      -6.177209      2.242290      0.830315
  N      -6.045092      1.461818     -0.226477
  C      -6.045276      0.115618      0.022250
  C      -5.918055     -0.786826     -1.061199
  C      -5.895271     -2.148949     -0.833842
  C      -6.000061     -2.660817      0.479870
  C      -6.129754     -1.803758      1.555410
  C      -6.160417     -0.400350      1.353034
  C      -3.849876      6.330133      5.870262
  C      -3.806996      7.518362      4.901154
  C      -4.145538      7.118883      3.467757
  C      -5.580597      6.726034      3.222722
  N      -6.467806      6.907651      4.194512
  C      -7.761107      6.578691      3.933013
  N      -8.269148      6.117472      2.808091
  C      -7.382741      5.956441      1.776879
  C      -7.861417      5.512805      0.519673
  C      -6.990422      5.366453     -0.542015
  C      -5.612244      5.640206     -0.383490
  C      -5.119281      6.064855      0.835877
  C      -5.991592      6.237073      1.938859
  C      -5.915819      2.830148      7.172603
  C      -6.765536      4.064602      7.508816
  C      -8.257445      3.743972      7.576139
  C      -8.918154      3.428979      6.254396
  N      -8.201258      3.535332      5.146726
  C      -8.806651      3.230292      3.962976
  N     -10.042994      2.813901      3.779830
  C     -10.812782      2.716023      4.906966
  C     -12.161161      2.296602      4.785547
  C     -12.962102      2.200337      5.904643
  C     -12.450595      2.514839      7.185698
  C     -11.138475      2.919968      7.332366
  C     -10.293062      3.027501      6.200651
  H      -3.628938      1.112219      3.087807
  H      -4.732933      2.075327      4.167310
  H      -5.012922     -0.127257      5.533410
  H      -4.497671     -0.934138      4.037264
  H      -6.935320     -0.741858      3.997390
  H      -6.873076      0.990058      4.388139
  H      -6.169704      3.320854      0.652923
  H      -5.836655     -0.371249     -2.066321
  H      -5.796526     -2.839086     -1.673149
  H      -5.980637     -3.739333      0.642166
  H      -6.213579     -2.208080      2.564431
  H      -4.881966      5.957945      5.913800
  H      -3.593569      6.673557      6.893791
  H      -2.802378      7.971019      4.911495
  H      -4.509407      8.286740      5.258106
  H      -3.908346      7.951431      2.781799
  H      -3.492856      6.286863      3.157562
  H      -8.457445      6.721002      4.765457
  H      -8.926192      5.296186      0.425383
  H      -7.361831      5.020991     -1.507868
  H      -4.935118      5.505700     -1.227804
  H      -4.054274      6.266435      0.951108
  H      -6.005427      2.095829      8.001526
  H      -6.344449      2.363951      6.272259
  H      -6.452592      4.479235      8.480256
  H      -6.579912      4.833161      6.744699
  H      -8.428921      2.892842      8.259211
  H      -8.806344      4.585442      8.033491
  H      -8.165561      3.324444      3.084328
  H     -12.535686      2.063619      3.788004
  H     -14.000864      1.881315      5.805010
  H     -13.098579      2.435834      8.059655
  H     -10.751461      3.160934      8.322763
  N      -2.601543      3.592928      3.377212
  N      -2.013711      3.711821      2.414686
97
Coordinates from ORCA-job orca E -6257.872014223001
  N      -3.023611      1.450229      5.069442
  Mo     -3.619399      3.377527      5.178006
  N      -4.535640      3.126564      6.921388
  C      -3.666824      3.149500      8.096942
  C      -2.323697      2.504196      7.755757
  N      -1.757060      3.115822      6.519835
  C      -0.842756      2.218380      5.765976
  C      -1.617751      1.184491      4.903662
  C      -1.136696      4.436956      6.789366
  C      -1.556327      5.407483      5.676784
  N      -2.975785      5.250538      5.481134
  H      -1.289617      1.266786      3.848471
  H      -1.377890      0.156189      5.233929
  H      -0.254718      2.866520      5.103985
  H      -0.140368      1.727650      6.463281
  H      -1.293706      6.440722      5.963680
  H      -0.995617      5.179614      4.751404
  H      -1.524612      4.804318      7.748941
  H      -0.042220      4.333491      6.880671
  H      -4.113880      2.581089      8.934771
  H      -3.510810      4.182510      8.470140
  H      -2.476515      1.438908      7.544291
  H      -1.604702      2.603843      8.589271
  C      -4.032669      1.188146      4.103983
  C      -4.977611      0.014033      4.414019
  C      -6.392278      0.177982      3.824001
  C      -6.351547      0.524006      2.360851
  N      -6.429673      1.816674      2.053753
  C      -6.310154      2.158084      0.744705
  N      -6.150235      1.353365     -0.288506
  C      -6.093717      0.016369     -0.001522
  C      -5.936978     -0.910758     -1.059839
  C      -5.862746     -2.263418     -0.793949
  C      -5.944498     -2.741272      0.534081
  C      -6.101512     -1.859676      1.585213
  C      -6.182821     -0.464969      1.343371
  C      -3.840635      6.344949      5.882423
  C      -3.784043      7.547673      4.931098
  C      -4.093153      7.174826      3.484700
  C      -5.517684      6.775632      3.198304
  N      -6.428258      6.912482      4.155671
  C      -7.711580      6.582831      3.851134
  N      -8.189754      6.168176      2.696294
  C      -7.277785      6.048839      1.681848
  C      -7.723781      5.652197      0.397631
  C      -6.826325      5.549714     -0.646727
  C      -5.453529      5.820082     -0.443611
  C      -4.992124      6.196690      0.803234
  C      -5.892744      6.327000      1.888810
  C      -5.932473      2.840822      7.175364
  C      -6.785308      4.073543      7.509664
  C      -8.273317      3.744240      7.606551
  C      -8.952793      3.409530      6.299924
  N      -8.258680      3.526345      5.178534
  C      -8.879661      3.205927      4.007581
  N     -10.111460      2.769020      3.848535
  C     -10.858241      2.657302      4.990052
  C     -12.199968      2.212278      4.894101
  C     -12.976942      2.100176      6.028361
  C     -12.446952      2.424340      7.299004
  C     -11.140685      2.855023      7.420716
  C     -10.319622      2.979332      6.273162
  H      -3.679217      1.164173      3.055780
  H      -4.781794      2.107933      4.137478
  H      -5.042423     -0.093650      5.506488
  H      -4.514768     -0.905702      4.020661
  H      -6.956801     -0.748827      3.995564
  H      -6.915799      0.992177      4.344758
  H      -6.353516      3.229468      0.535745
  H      -5.876219     -0.521393     -2.076519
  H      -5.741933     -2.973133     -1.613483
  H      -5.885584     -3.813164      0.726183
  H      -6.167806     -2.237736      2.605455
  H      -4.873875      5.975197      5.915749
  H      -3.591924      6.676722      6.911662
  H      -2.780453      8.000959      4.965371
  H      -4.491210      8.310588      5.290052
  H      -3.847429      8.021030      2.819099
  H      -3.427587      6.354435      3.171614
  H      -8.426665      6.682272      4.673554
  H      -8.784972      5.436956      0.268907
  H      -7.172010      5.241683     -1.634320
  H      -4.755499      5.718295     -1.275037
  H      -3.930734      6.392802      0.953358
  H      -6.022664      2.104896      8.002531
  H      -6.357317      2.373899      6.273545
  H      -6.457650      4.504330      8.468788
  H      -6.617459      4.831800      6.731433
  H      -8.427537      2.900219      8.302146
  H      -8.821107      4.585722      8.065023
  H      -8.258219      3.309976      3.116020
  H     -12.588997      1.971740      3.904239
  H     -14.010677      1.760766      5.948825
  H     -13.076110      2.332495      8.185051
  H     -10.739646      3.103187      8.403434
  N      -2.661084      3.635383      3.367179
  N      -2.093366      3.763716      2.395616
97
Coordinates from ORCA-job orca E -6257.872669076254
  N      -3.060344      1.463934      5.040619
  Mo     -3.621570      3.392668      5.176375
  N      -4.545630      3.146682      6.916428
  C      -3.682847      3.148017      8.096069
  C      -2.350079      2.478131      7.753760
  N      -1.768887      3.089561      6.524923
  C      -0.868725      2.180334      5.767337
  C      -1.658317      1.168747      4.889316
  C      -1.125699      4.397998      6.803231
  C      -1.520632      5.382681      5.691981
  N      -2.942587      5.254106      5.487542
  H      -1.319667      1.256172      3.837245
  H      -1.441812      0.131005      5.211956
  H      -0.262959      2.823798      5.115614
  H      -0.178984      1.665922      6.463316
  H      -1.237349      6.410065      5.983641
  H      -0.960096      5.146613      4.768186
  H      -1.513566      4.769762      7.761237
  H      -0.032353      4.275280      6.902470
  H      -4.142536      2.585053      8.931313
  H      -3.506198      4.177768      8.473319
  H      -2.524923      1.416793      7.533502
  H      -1.630849      2.555260      8.591352
  C      -4.067211      1.220478      4.069028
  C      -5.015772      0.046973      4.366105
  C      -6.412596      0.209266      3.735230
  C      -6.332848      0.518011      2.264059
  N      -6.420752      1.804048      1.922348
  C      -6.267519      2.112938      0.605678
  N      -6.055944      1.279752     -0.404200
  C      -5.983013     -0.052125     -0.082676
  C      -5.766967     -1.008328     -1.116076
  C      -5.676795     -2.355907     -0.813747
  C      -5.802240     -2.799284      0.525863
  C      -6.017275     -1.888607      1.552622
  C      -6.113857     -0.498182      1.273625
  C      -3.790591      6.358066      5.897241
  C      -3.738830      7.552041      4.934361
  C      -4.083613      7.162835      3.499861
  C      -5.520340      6.779598      3.254404
  N      -6.404129      6.947090      4.231658
  C      -7.703822      6.646648      3.960549
  N      -8.225081      6.243920      2.818780
  C      -7.339945      6.086477      1.787536
  C      -7.830633      5.691973      0.519660
  C      -6.956913      5.540013     -0.538786
  C      -5.565637      5.759179     -0.366239
  C      -5.061825      6.137764      0.863096
  C      -5.936848      6.319619      1.962158
  C      -5.949250      2.881236      7.157607
  C      -6.787007      4.132477      7.464402
  C      -8.278521      3.823114      7.578532
  C      -8.969702      3.452945      6.285292
  N      -8.285838      3.537787      5.154427
  C      -8.917158      3.178209      3.998500
  N     -10.151995      2.738151      3.862814
  C     -10.889427      2.660558      5.012286
  C     -12.232662      2.212030      4.939193
  C     -12.998304      2.129226      6.083261
  C     -12.454703      2.487953      7.340136
  C     -11.146675      2.923809      7.439392
  C     -10.336752      3.018761      6.281615
  H      -3.708630      1.202029      3.022048
  H      -4.805585      2.143218      4.099458
  H      -5.110097     -0.049110      5.457405
  H      -4.543097     -0.877391      3.994809
  H      -6.989913     -0.708265      3.912584
  H      -6.940515      1.041946      4.222792
  H      -6.328805      3.181044      0.368221
  H      -5.674195     -0.644932     -2.142414
  H      -5.509261     -3.088679     -1.613706
  H      -5.730329     -3.867845      0.746259
  H      -6.116384     -2.240102      2.582435
  H      -4.827042      5.997663      5.949242
  H      -3.523204      6.696329      6.919876
  H      -2.728453      7.993194      4.942066
  H      -4.429699      8.327508      5.300321
  H      -3.838782      7.994167      2.814891
  H      -3.436643      6.326941      3.187162
  H      -8.393822      6.764282      4.800724
  H      -8.905692      5.515280      0.414760
  H      -7.336726      5.233613     -1.513982
  H      -4.888193      5.619936     -1.209264
  H      -3.986393      6.294229      0.989499
  H      -6.061426      2.154848      7.990993
  H      -6.370970      2.412518      6.254951
  H      -6.447054      4.588490      8.409591
  H      -6.614481      4.866053      6.661356
  H      -8.438833      3.001614      8.301523
  H      -8.812607      4.685066      8.013579
  H      -8.303459      3.245059      3.098430
  H     -12.631746      1.943531      3.959199
  H     -14.033321      1.785630      6.022050
  H     -13.074989      2.418374      8.234209
  H     -10.735256      3.198893      8.411865
  N      -2.671341      3.654713      3.360774
  N      -2.111643      3.783373      2.381558
97
Coordinates from ORCA-job orca E -6257.872927355816
  N      -3.045272      1.501405      5.031743
  Mo     -3.591122      3.418813      5.193492
  N      -4.527099      3.177389      6.927386
  C      -3.678206      3.167383      8.116297
  C      -2.349011      2.484855      7.779439
  N      -1.754993      3.096950      6.556626
  C      -0.856237      2.183190      5.802404
  C      -1.644572      1.184268      4.907541
  C      -1.103683      4.399357      6.841723
  C      -1.477044      5.389874      5.725865
  N      -2.898372      5.273847      5.507707
  H      -1.288381      1.274750      3.860664
  H      -1.446605      0.141815      5.227555
  H      -0.233464      2.822779      5.162049
  H      -0.180839      1.654319      6.502455
  H      -1.183676      6.413709      6.020735
  H      -0.911180      5.146990      4.806214
  H      -1.501259      4.775976      7.794405
  H      -0.012091      4.270173      6.955708
  H      -4.148814      2.610159      8.949318
  H      -3.489983      4.195366      8.494184
  H      -2.536647      1.426669      7.553129
  H      -1.634647      2.547115      8.623472
  C      -4.042902      1.259140      4.050054
  C      -4.980820      0.075800      4.336101
  C      -6.360034      0.250212      3.676860
  C      -6.253421      0.528250      2.201072
  N      -6.268156      1.801367      1.836660
  C      -6.102661      2.085753      0.514807
  N      -5.941887      1.238782     -0.479072
  C      -5.944492     -0.080393     -0.134835
  C      -5.802215     -1.047687     -1.153292
  C      -5.804823     -2.382849     -0.829456
  C      -5.947664     -2.802322      0.516719
  C      -6.087651     -1.880388      1.529117
  C      -6.091727     -0.501124      1.228399
  C      -3.746481      6.377015      5.921099
  C      -3.727322      7.563251      4.945425
  C      -4.107661      7.156507      3.523396
  C      -5.549400      6.762225      3.328974
  N      -6.399061      6.949097      4.334500
  C      -7.703905      6.647030      4.116400
  N      -8.263526      6.234585      2.998002
  C      -7.415263      6.046216      1.940842
  C      -7.947239      5.623572      0.700823
  C      -7.110002      5.430186     -0.381554
  C      -5.716987      5.637678     -0.261689
  C      -5.172038      6.046387      0.939208
  C      -6.008368      6.271200      2.062008
  C      -5.938474      2.919281      7.138149
  C      -6.777156      4.183786      7.392459
  C      -8.271721      3.887090      7.499444
  C      -8.945402      3.469144      6.210374
  N      -8.247693      3.517526      5.087515
  C      -8.861600      3.112174      3.937638
  N     -10.095555      2.669159      3.799702
  C     -10.848446      2.631100      4.937593
  C     -12.190096      2.181698      4.858259
  C     -12.969209      2.133462      5.992557
  C     -12.440419      2.529788      7.243792
  C     -11.134368      2.968897      7.348767
  C     -10.310371      3.029517      6.201460
  H      -3.674447      1.247124      3.005867
  H      -4.780351      2.175197      4.069010
  H      -5.101666     -0.008411      5.426269
  H      -4.499191     -0.851755      3.984204
  H      -6.968771     -0.644633      3.864025
  H      -6.866723      1.109434      4.137780
  H      -6.109236      3.145404      0.258891
  H      -5.697152     -0.702272     -2.185546
  H      -5.699784     -3.124236     -1.617509
  H      -5.951214     -3.862178      0.752767
  H      -6.207047     -2.212612      2.564153
  H      -4.780350      6.010507      5.996323
  H      -3.461926      6.730267      6.934620
  H      -2.719539      8.011777      4.924419
  H      -4.415633      8.336200      5.321145
  H      -3.886365      7.979477      2.820908
  H      -3.464813      6.319258      3.205766
  H      -8.362192      6.772956      4.981777
  H      -9.023123      5.454610      0.636526
  H      -7.522677      5.102905     -1.336378
  H      -5.071473      5.469364     -1.125932
  H      -4.095286      6.193539      1.024164
  H      -6.081409      2.207298      7.979944
  H      -6.338838      2.439339      6.230226
  H      -6.440332      4.676325      8.322354
  H      -6.594363      4.884793      6.560820
  H      -8.446498      3.094078      8.252437
  H      -8.804296      4.771036      7.890821
  H      -8.235429      3.133434      3.044528
  H     -12.576993      1.882999      3.882089
  H     -14.003447      1.787812      5.927397
  H     -13.071441      2.486606      8.130480
  H     -10.734678      3.274252      8.317171
  N      -2.645535      3.696627      3.374780
  N      -2.092555      3.834293      2.380905
97
Coordinates from ORCA-job orca E -6257.873287048232
  N      -3.025540      1.523942      4.989019
  Mo     -3.592499      3.422189      5.200336
  N      -4.515919      3.152045      6.935939
  C      -3.665163      3.126837      8.122374
  C      -2.334908      2.460909      7.768537
  N      -1.752383      3.097502      6.554646
  C      -0.848172      2.205256      5.781326
  C      -1.624511      1.215085      4.867231
  C      -1.114647      4.400145      6.858377
  C      -1.493069      5.398480      5.753942
  N      -2.911191      5.277845      5.529215
  H      -1.264907      1.322671      3.823030
  H      -1.422348      0.170701      5.172051
  H      -0.230632      2.860189      5.152489
  H      -0.170047      1.669793      6.470947
  H      -1.205956      6.419445      6.060651
  H      -0.925019      5.168378      4.832542
  H      -1.518535      4.761893      7.814127
  H      -0.024845      4.281225      6.975086
  H      -4.127991      2.555090      8.947761
  H      -3.480740      4.147995      8.516232
  H      -2.516591      1.406914      7.523110
  H      -1.618687      2.511693      8.610402
  C      -4.026416      1.274601      4.011023
  C      -4.919674      0.057479      4.300465
  C      -6.319876      0.176267      3.668703
  C      -6.272251      0.436832      2.187335
  N      -6.406420      1.710789      1.793419
  C      -6.341394      1.977079      0.464415
  N      -6.175524      1.111404     -0.509377
  C      -6.054592     -0.208801     -0.134019
  C      -5.907198     -1.196372     -1.129433
  C      -5.790266     -2.533716     -0.774054
  C      -5.818480     -2.934544      0.580684
  C      -5.963204     -1.992560      1.570412
  C      -6.086896     -0.610976      1.237603
  C      -3.765355      6.371154      5.958792
  C      -3.752739      7.574664      5.005707
  C      -4.123683      7.206228      3.573778
  C      -5.563583      6.819303      3.352199
  N      -6.430934      6.991330      4.346243
  C      -7.733354      6.698234      4.099698
  N      -8.272425      6.306478      2.962357
  C      -7.403075      6.124725      1.918318
  C      -7.906788      5.707487      0.662083
  C      -7.051932      5.532476     -0.409133
  C      -5.670110      5.755529     -0.263249
  C      -5.149630      6.150075      0.955711
  C      -6.002587      6.351752      2.068862
  C      -5.925961      2.881663      7.138515
  C      -6.768329      4.138142      7.409861
  C      -8.263924      3.847205      7.510832
  C      -8.935448      3.467431      6.213632
  N      -8.235667      3.546647      5.091603
  C      -8.850870      3.197147      3.929260
  N     -10.090602      2.788500      3.775043
  C     -10.845176      2.720129      4.913819
  C     -12.192638      2.309048      4.819504
  C     -12.973280      2.230671      5.954626
  C     -12.440482      2.559162      7.220765
  C     -11.129466      2.961716      7.340062
  C     -10.303552      3.051584      6.192600
  H      -3.665582      1.284099      2.961946
  H      -4.779278      2.175698      4.041756
  H      -5.024475     -0.030952      5.392295
  H      -4.408595     -0.853966      3.946133
  H      -6.897975     -0.737552      3.885662
  H      -6.843050      1.025221      4.129999
  H      -6.450160      3.038143      0.184598
  H      -5.893979     -0.865322     -2.168069
  H      -5.681444     -3.290845     -1.543809
  H      -5.728755     -3.996779      0.841382
  H      -5.993514     -2.310115      2.611653
  H      -4.796412      5.999446      6.032114
  H      -3.479282      6.712927      6.975591
  H      -2.747242      8.025132      4.998875
  H      -4.444878      8.335699      5.394277
  H      -3.897427      8.043961      2.894566
  H      -3.477790      6.377865      3.242772
  H      -8.408851      6.813752      4.954965
  H      -8.975147      5.529861      0.576739
  H      -7.444430      5.212487     -1.377287
  H      -5.011948      5.606065     -1.120015
  H      -4.080613      6.304592      1.061608
  H      -6.070509      2.156378      7.967369
  H      -6.321725      2.415069      6.221974
  H      -6.429436      4.617127      8.341549
  H      -6.586226      4.847283      6.589742
  H      -8.444586      3.042158      8.243693
  H      -8.792518      4.726851      7.919261
  H      -8.223520      3.239580      3.034696
  H     -12.582679      2.063548      3.832484
  H     -14.011509      1.915178      5.877817
  H     -13.072764      2.493556      8.107890
  H     -10.726947      3.217052      8.319396
  N      -2.666716      3.744644      3.372034
  N      -2.136149      3.910053      2.371898
97
Coordinates from ORCA-job orca E -6257.874046096895
  N      -3.083821      1.525167      4.990099
  Mo     -3.608071      3.435631      5.189689
  N      -4.536151      3.196601      6.928225
  C      -3.686466      3.165516      8.113979
  C      -2.368788      2.467462      7.765558
  N      -1.774654      3.078313      6.544243
  C      -0.889277      2.154123      5.783734
  C      -1.690909      1.172467      4.883935
  C      -1.104990      4.369294      6.835314
  C      -1.460663      5.366740      5.722057
  N      -2.884126      5.280329      5.501859
  H      -1.323153      1.251515      3.842577
  H      -1.521031      0.128739      5.206666
  H      -0.255619      2.783699      5.148313
  H      -0.225014      1.612300      6.480080
  H      -1.147965      6.383664      6.017487
  H      -0.900828      5.113086      4.803001
  H      -1.500497      4.751051      7.786434
  H      -0.016857      4.225598      6.951466
  H      -4.162067      2.609102      8.943288
  H      -3.483177      4.186818      8.498600
  H      -2.574146      1.415500      7.531244
  H      -1.649985      2.511133      8.603880
  C      -4.091207      1.285505      4.012875
  C      -5.014714      0.091737      4.306919
  C      -6.403327      0.226195      3.649958
  C      -6.321041      0.475575      2.169574
  N      -6.413292      1.745268      1.775243
  C      -6.269326      2.000504      0.448334
  N      -6.051349      1.128671     -0.522376
  C      -5.974592     -0.187018     -0.144976
  C      -5.758099     -1.181952     -1.136121
  C      -5.676042     -2.516185     -0.779016
  C      -5.804780     -2.906458      0.574503
  C      -6.013609     -1.956589      1.560981
  C      -6.102893     -0.577979      1.225449
  C      -3.705933      6.396153      5.934328
  C      -3.675776      7.586452      4.964928
  C      -4.077878      7.200607      3.544578
  C      -5.528491      6.835224      3.349222
  N      -6.384244      7.038129      4.346784
  C      -7.698345      6.767176      4.114475
  N      -8.259327      6.368478      2.989789
  C      -7.402547      6.158732      1.942304
  C      -7.930574      5.738445      0.696411
  C      -7.088381      5.536537     -0.377913
  C      -5.693225      5.730519     -0.243865
  C      -5.150860      6.130165      0.964059
  C      -5.991022      6.360614      2.078945
  C      -5.946561      2.938201      7.135793
  C      -6.789096      4.196031      7.393331
  C      -8.281591      3.892829      7.503961
  C      -8.953447      3.485485      6.215321
  N      -8.263967      3.582219      5.085932
  C      -8.879757      3.211151      3.931122
  N     -10.109465      2.756735      3.791991
  C     -10.852793      2.659312      4.941428
  C     -12.188226      2.185045      4.868309
  C     -12.954610      2.071459      6.015736
  C     -12.420186      2.427789      7.273793
  C     -11.121562      2.893268      7.372499
  C     -10.310177      3.018381      6.212417
  H      -3.726881      1.272232      2.968037
  H      -4.815041      2.203917      4.034409
  H      -5.138964      0.017359      5.397343
  H      -4.515268     -0.830149      3.970528
  H      -6.999020     -0.674913      3.861210
  H      -6.922188      1.086907      4.094837
  H      -6.334921      3.055688      0.167808
  H      -5.663625     -0.858120     -2.172821
  H      -5.511326     -3.280235     -1.546646
  H      -5.740714     -3.965598      0.837484
  H      -6.113484     -2.266983      2.600872
  H      -4.743983      6.050213      6.026116
  H      -3.396028      6.742178      6.941829
  H      -2.659060      8.011036      4.934289
  H      -4.343842      8.370465      5.353946
  H      -3.844408      8.023536      2.846973
  H      -3.453261      6.353876      3.218378
  H      -8.365681      6.910707      4.971042
  H      -9.008535      5.582951      0.620803
  H      -7.498473      5.212655     -1.336885
  H      -5.041012      5.551368     -1.099353
  H      -4.071636      6.261589      1.061702
  H      -6.090196      2.226235      7.974914
  H      -6.345982      2.458996      6.228157
  H      -6.449345      4.687436      8.316971
  H      -6.614820      4.894385      6.563522
  H      -8.449543      3.096073      8.248018
  H      -8.818220      4.773200      7.899906
  H      -8.263660      3.287445      3.026343
  H     -12.579911      1.918327      3.887592
  H     -13.982812      1.705252      5.955180
  H     -13.040428      2.332784      8.170821
  H     -10.716978      3.166841      8.345831
  N      -2.657091      3.708420      3.368641
  N      -2.127281      3.837745      2.389039
97
Coordinates from ORCA-job orca E -6257.874538350168
  N      -3.081345      1.532653      4.961631
  Mo     -3.609002      3.436182      5.187210
  N      -4.520414      3.186900      6.931822
  C      -3.660636      3.145759      8.110750
  C      -2.346537      2.451310      7.744319
  N      -1.765422      3.072016      6.521366
  C      -0.883733      2.152375      5.749158
  C      -1.690882      1.172368      4.852358
  C      -1.094606      4.362774      6.814740
  C      -1.461449      5.366242      5.710864
  N      -2.886760      5.278441      5.508171
  H      -1.326000      1.249106      3.809680
  H      -1.524392      0.127576      5.174424
  H      -0.255718      2.784680      5.111051
  H      -0.214282      1.609131      6.439752
  H      -1.145737      6.381579      6.009589
  H      -0.913271      5.117474      4.784248
  H      -1.483508      4.738321      7.771186
  H      -0.006032      4.220789      6.922199
  H      -4.129606      2.584122      8.939606
  H      -3.452047      4.163947      8.502185
  H      -2.554965      1.401177      7.502623
  H      -1.618636      2.487647      8.575804
  C      -4.094472      1.290562      3.987522
  C      -5.011194      0.091076      4.277703
  C      -6.391214      0.219419      3.602780
  C      -6.284775      0.455422      2.121672
  N      -6.357245      1.720554      1.719509
  C      -6.178339      1.963231      0.392997
  N      -5.939792      1.083168     -0.570093
  C      -5.880601     -0.228030     -0.184098
  C      -5.639445     -1.231691     -1.165452
  C      -5.576115     -2.561793     -0.799762
  C      -5.747227     -2.939231      0.553830
  C      -5.979037     -1.980560      1.531454
  C      -6.050497     -0.605997      1.186585
  C      -3.707983      6.384581      5.967177
  C      -3.718475      7.578217      5.000778
  C      -4.156552      7.189066      3.590210
  C      -5.607409      6.805341      3.439314
  N      -6.433787      7.016576      4.460280
  C      -7.746019      6.727406      4.275510
  N      -8.331733      6.300517      3.177988
  C      -7.507756      6.080001      2.106561
  C      -8.066281      5.630080      0.887233
  C      -7.256566      5.410696     -0.210579
  C      -5.863239      5.614313     -0.126010
  C      -5.292256      6.047442      1.054730
  C      -6.100382      6.298976      2.191922
  C      -5.933490      2.944054      7.141861
  C      -6.757287      4.216251      7.390201
  C      -8.255753      3.942702      7.485350
  C      -8.909062      3.526686      6.189737
  N      -8.191378      3.568099      5.081064
  C      -8.787956      3.190418      3.918710
  N     -10.024886      2.776807      3.753026
  C     -10.795945      2.738564      4.879201
  C     -12.140597      2.319337      4.774281
  C     -12.938554      2.277139      5.894657
  C     -12.426474      2.648657      7.157888
  C     -11.118561      3.057599      7.288408
  C     -10.275303      3.111149      6.155909
  H      -3.732244      1.282311      2.940974
  H      -4.819902      2.206136      4.015360
  H      -5.149119      0.019839      5.367004
  H      -4.501369     -0.828307      3.948406
  H      -6.991053     -0.678225      3.812685
  H      -6.914166      1.086286      4.033314
  H      -6.231766      3.016017      0.106236
  H      -5.511745     -0.917195     -2.202763
  H      -5.393159     -3.333072     -1.560153
  H      -5.698135     -3.995440      0.823763
  H      -6.110360     -2.281452      2.572381
  H      -4.741405      6.029111      6.086649
  H      -3.372260      6.729998      6.966694
  H      -2.707626      8.016093      4.944287
  H      -4.385915      8.351797      5.410474
  H      -3.954046      8.016368      2.887563
  H      -3.532029      6.350794      3.243961
  H      -8.388976      6.882301      5.149768
  H      -9.142501      5.466397      0.849759
  H      -7.690594      5.064229     -1.149379
  H      -5.237239      5.420535     -1.000400
  H      -4.214631      6.188181      1.113875
  H      -6.088357      2.236381      7.983449
  H      -6.338247      2.467621      6.234858
  H      -6.416050      4.708294      8.313586
  H      -6.564363      4.906562      6.557110
  H      -8.452861      3.162437      8.240946
  H      -8.779913      4.841212      7.855089
  H      -8.149748      3.225234      3.032264
  H     -12.514612      2.040511      3.789199
  H     -13.974832      1.956598      5.809102
  H     -13.071987      2.611964      8.032569
  H     -10.731813      3.345440      8.265609
  N      -2.677836      3.728738      3.350093
  N      -2.164714      3.877013      2.346467
97
Coordinates from ORCA-job orca E -6257.873905551993
  N      -3.077797      1.552551      4.968230
  Mo     -3.610756      3.444261      5.203080
  N      -4.529620      3.195345      6.943321
  C      -3.679500      3.153648      8.127260
  C      -2.364657      2.458118      7.765640
  N      -1.779272      3.081522      6.545675
  C      -0.890725      2.165101      5.781475
  C      -1.689464      1.183872      4.879968
  C      -1.113135      4.371678      6.845977
  C      -1.471827      5.374319      5.738986
  N      -2.895602      5.287076      5.524514
  H      -1.310011      1.253941      3.840186
  H      -1.532963      0.139638      5.209799
  H      -0.256502      2.798170      5.147889
  H      -0.227849      1.621887      6.478603
  H      -1.157480      6.389382      6.038654
  H      -0.917581      5.122976      4.815547
  H      -1.512119      4.746265      7.798737
  H      -0.024942      4.231395      6.963458
  H      -4.153846      2.591689      8.953476
  H      -3.471919      4.171093      8.520044
  H      -2.575039      1.408870      7.521111
  H      -1.639704      2.491042      8.600165
  C      -4.081892      1.297613      3.989561
  C      -4.985186      0.089981      4.282206
  C      -6.369797      0.216814      3.623760
  C      -6.283730      0.461933      2.143488
  N      -6.370740      1.725892      1.741046
  C      -6.246586      1.972040      0.412677
  N      -6.058024      1.100315     -0.551595
  C      -5.984574     -0.207843     -0.166385
  C      -5.810418     -1.200953     -1.150494
  C      -5.748430     -2.527866     -0.786432
  C      -5.854052     -2.911384      0.568214
  C      -6.019648     -1.963066      1.548384
  C      -6.090694     -0.591990      1.205785
  C      -3.719377      6.395999      5.973098
  C      -3.708273      7.593795      5.011346
  C      -4.092563      7.224006      3.581960
  C      -5.533588      6.839870      3.363378
  N      -6.406279      7.022405      4.352606
  C      -7.712015      6.746198      4.098102
  N      -8.252598      6.362567      2.957906
  C      -7.379470      6.171140      1.917812
  C      -7.886415      5.769230      0.656120
  C      -7.021192      5.574089     -0.408643
  C      -5.624366      5.755840     -0.247457
  C      -5.105511      6.144062      0.975778
  C      -5.969881      6.370151      2.080241
  C      -5.943921      2.947770      7.140647
  C      -6.777519      4.221284      7.360184
  C      -8.274585      3.934250      7.485284
  C      -8.954297      3.468541      6.212075
  N      -8.266152      3.498710      5.079353
  C      -8.888447      3.069351      3.941218
  N     -10.121459      2.605667      3.822988
  C     -10.863734      2.574444      4.973440
  C     -12.203536      2.098486      4.919258
  C     -12.972329      2.062211      6.064934
  C     -12.434904      2.496370      7.303825
  C     -11.130339      2.960700      7.385250
  C     -10.316025      3.008737      6.225989
  H      -3.712655      1.288434      2.945397
  H      -4.809472      2.206233      4.010314
  H      -5.116531      0.019347      5.372340
  H      -4.473542     -0.826603      3.949149
  H      -6.968893     -0.679119      3.837253
  H      -6.886435      1.079657      4.066997
  H      -6.322829      3.024516      0.124460
  H      -5.735877     -0.881431     -2.189367
  H      -5.622590     -3.290385     -1.547674
  H      -5.809151     -3.965172      0.836223
  H      -6.105878     -2.268533      2.590360
  H      -4.754247      6.043143      6.074699
  H      -3.397971      6.741845      6.977312
  H      -2.698700      8.032578      4.991158
  H      -4.391269      8.361725      5.403318
  H      -3.872056      8.064852      2.901379
  H      -3.449540      6.394664      3.246345
  H      -8.392793      6.870916      4.947689
  H      -8.967777      5.624213      0.558749
  H      -7.415481      5.267884     -1.381618
  H      -4.956498      5.588266     -1.097144
  H      -4.025196      6.270082      1.093677
  H      -6.103096      2.253081      7.992656
  H      -6.338464      2.453750      6.237538
  H      -6.427596      4.744629      8.267264
  H      -6.600789      4.890900      6.502314
  H      -8.451427      3.175418      8.272389
  H      -8.801709      4.838712      7.834245
  H      -8.275339      3.094030      3.035638
  H     -12.597216      1.771103      3.951328
  H     -14.005148      1.696480      6.019065
  H     -13.057725      2.462783      8.199044
  H     -10.723926      3.294606      8.344600
  N      -2.672665      3.744573      3.369409
  N      -2.158847      3.901699      2.350385
97
Coordinates from ORCA-job orca E -6257.875356663978
  N      -3.071020      1.577129      4.942607
  Mo     -3.589447      3.468848      5.192232
  N      -4.519234      3.219743      6.927537
  C      -3.675515      3.168001      8.115946
  C      -2.363873      2.462846      7.760202
  N      -1.765839      3.083678      6.544022
  C      -0.882423      2.159696      5.781356
  C      -1.686354      1.189627      4.870325
  C      -1.087263      4.367235      6.848900
  C      -1.430024      5.375047      5.739877
  N      -2.854963      5.304083      5.520222
  H      -1.293756      1.254187      3.834766
  H      -1.548293      0.142690      5.201500
  H      -0.237855      2.789553      5.154255
  H      -0.228220      1.607208      6.480261
  H      -1.105641      6.386617      6.041880
  H      -0.873847      5.119677      4.818577
  H      -1.487497      4.745051      7.799928
  H      -0.000486      4.215024      6.972410
  H      -4.158921      2.606148      8.937307
  H      -3.462801      4.182368      8.514297
  H      -2.581883      1.415983      7.511854
  H      -1.642619      2.486874      8.598483
  C      -4.074894      1.328849      3.960150
  C      -4.979444      0.122267      4.250731
  C      -6.361592      0.238354      3.580124
  C      -6.277555      0.444168      2.091330
  N      -6.375318      1.699997      1.651832
  C      -6.253281      1.913157      0.315091
  N      -6.057054      1.013858     -0.626166
  C      -5.973144     -0.287607     -0.203225
  C      -5.789526     -1.310085     -1.161338
  C      -5.713790     -2.631054     -0.759111
  C      -5.816040     -2.979709      0.608266
  C      -5.991420     -2.002210      1.563432
  C      -6.075604     -0.636438      1.181621
  C      -3.667373      6.413915      5.986823
  C      -3.666571      7.609562      5.023912
  C      -4.102919      7.221740      3.614292
  C      -5.553288      6.838643      3.465807
  N      -6.375710      7.048145      4.487257
  C      -7.691930      6.772199      4.297451
  N      -8.285894      6.359857      3.195077
  C      -7.465389      6.138016      2.125854
  C      -8.032193      5.699481      0.904647
  C      -7.225349      5.476844     -0.190170
  C      -5.827685      5.667360     -0.100609
  C      -5.248591      6.088681      1.082336
  C      -6.052504      6.340749      2.217509
  C      -5.935709      2.972137      7.115865
  C      -6.774487      4.242352      7.329868
  C      -8.272062      3.956453      7.425024
  C      -8.926970      3.507687      6.138497
  N      -8.219488      3.553670      5.019989
  C      -8.821384      3.150647      3.867298
  N     -10.052123      2.701834      3.720265
  C     -10.812527      2.655016      4.856281
  C     -12.150211      2.195744      4.771658
  C     -12.937528      2.141645      5.903000
  C     -12.421404      2.541868      7.156998
  C     -11.120026      2.991233      7.267488
  C     -10.287225      3.057189      6.123579
  H      -3.702199      1.319507      2.917537
  H      -4.796035      2.242166      3.977963
  H      -5.120291      0.056787      5.340058
  H      -4.461038     -0.795266      3.929776
  H      -6.962302     -0.653486      3.815040
  H      -6.878738      1.113012      3.999915
  H      -6.334303      2.960053     -0.002196
  H      -5.717442     -1.017560     -2.210983
  H      -5.579254     -3.416285     -1.500426
  H      -5.759903     -4.029618      0.906143
  H      -6.074479     -2.280656      2.615571
  H      -4.702879      6.066852      6.104995
  H      -3.327973      6.754664      6.986670
  H      -2.652732      8.039198      4.968904
  H      -4.329817      8.387740      5.432143
  H      -3.902147      8.049035      2.911691
  H      -3.478141      6.383305      3.268794
  H      -8.330944      6.922992      5.172078
  H      -9.111512      5.546460      0.863559
  H      -7.665642      5.140470     -1.130829
  H      -5.205315      5.474507     -0.972462
  H      -4.168518      6.219891      1.145030
  H      -6.099953      2.276879      7.966361
  H      -6.323506      2.477334      6.210118
  H      -6.441792      4.758401      8.244613
  H      -6.583676      4.916790      6.481869
  H      -8.463390      3.191722      8.198651
  H      -8.804682      4.858799      7.773577
  H      -8.192779      3.186340      2.973093
  H     -12.527266      1.894707      3.793500
  H     -13.968366      1.788636      5.833476
  H     -13.058494      2.493968      8.041246
  H     -10.730082      3.299545      8.237811
  N      -2.643345      3.768358      3.362936
  N      -2.132272      3.921302      2.361887
97
Coordinates from ORCA-job orca E -6257.875161092757
  N      -3.094975      1.553672      4.927722
  Mo     -3.618799      3.442040      5.188006
  N      -4.517121      3.191316      6.938659
  C      -3.651803      3.136878      8.111819
  C      -2.345096      2.438171      7.730865
  N      -1.772184      3.062080      6.505519
  C      -0.897922      2.139338      5.728117
  C      -1.713874      1.160570      4.841622
  C      -1.092783      4.347922      6.800091
  C      -1.458079      5.353355      5.698999
  N      -2.885734      5.280215      5.506111
  H      -1.335346      1.208935      3.802408
  H      -1.573396      0.118983      5.183136
  H      -0.271885      2.767098      5.085054
  H      -0.227450      1.595789      6.415746
  H      -1.130534      6.365625      5.994053
  H      -0.920325      5.097346      4.768577
  H      -1.477580      4.724180      7.757811
  H      -0.005538      4.199065      6.903859
  H      -4.119747      2.571000      8.937932
  H      -3.435580      4.149702      8.511427
  H      -2.562966      1.391538      7.483615
  H      -1.608882      2.463861      8.554326
  C      -4.113593      1.293987      3.961861
  C      -5.010329      0.084322      4.270410
  C      -6.401313      0.183208      3.615839
  C      -6.319454      0.412616      2.134080
  N      -6.436532      1.671355      1.719587
  C      -6.283453      1.902036      0.390198
  N      -6.028252      1.019020     -0.563417
  C      -5.922096     -0.285138     -0.163598
  C      -5.658500     -1.292391     -1.132528
  C      -5.547147     -2.616708     -0.752572
  C      -5.691958     -2.983771      0.604355
  C      -5.944447     -2.020996      1.570325
  C      -6.064129     -0.652766      1.210548
  C      -3.690209      6.393694      5.981028
  C      -3.699551      7.592475      5.018655
  C      -4.151444      7.224415      3.607586
  C      -5.610919      6.872393      3.454668
  N      -6.446254      7.122256      4.465476
  C      -7.769409      6.870070      4.271501
  N      -8.356810      6.443365      3.175323
  C      -7.521052      6.182281      2.113978
  C      -8.075676      5.723829      0.896641
  C      -7.252601      5.462055     -0.190020
  C      -5.851809      5.635987     -0.096567
  C      -5.285226      6.075668      1.082141
  C      -6.104445      6.364812      2.208593
  C      -5.929228      2.944938      7.147858
  C      -6.757195      4.213872      7.390950
  C      -8.255121      3.936974      7.478699
  C      -8.896782      3.530301      6.177013
  N      -8.173565      3.605426      5.070295
  C      -8.761119      3.255047      3.897577
  N      -9.992620      2.830977      3.719238
  C     -10.767571      2.752606      4.845393
  C     -12.106375      2.317020      4.729863
  C     -12.909003      2.232148      5.850051
  C     -12.408167      2.577601      7.123700
  C     -11.106523      3.003207      7.264400
  C     -10.258438      3.099052      6.132487
  H      -3.753433      1.279106      2.914631
  H      -4.835711      2.206834      3.986793
  H      -5.136275      0.020321      5.361724
  H      -4.489876     -0.829546      3.943238
  H      -6.983560     -0.723214      3.839818
  H      -6.933977      1.041295      4.050903
  H      -6.369779      2.948561      0.092856
  H      -5.551356     -0.985361     -2.172211
  H      -5.346120     -3.391666     -1.503066
  H      -5.605273     -4.035733      0.886030
  H      -6.053568     -2.314165      2.613607
  H      -4.724510      6.048985      6.116887
  H      -3.332168      6.734339      6.974207
  H      -2.683971      8.017047      4.956094
  H      -4.354642      8.371191      5.438704
  H      -3.938736      8.057367      2.912836
  H      -3.542275      6.379001      3.249828
  H      -8.421024      7.056087      5.136420
  H      -9.156835      5.583658      0.852675
  H      -7.682969      5.108057     -1.126998
  H      -5.214038      5.410355     -0.960789
  H      -4.202293      6.191751      1.148544
  H      -6.082828      2.241781      7.992863
  H      -6.332180      2.460780      6.244139
  H      -6.420600      4.706009      8.313992
  H      -6.563625      4.904151      6.559916
  H      -8.455825      3.157039      8.230258
  H      -8.784917      4.834559      7.844469
  H      -8.119630      3.321843      3.012294
  H     -12.471944      2.059066      3.737728
  H     -13.940152      1.898295      5.756061
  H     -13.057313      2.506433      7.998730
  H     -10.728176      3.269824      8.249296
  N      -2.694308      3.738855      3.341937
  N      -2.204386      3.891249      2.334087
97
Coordinates from ORCA-job orca E -6257.875679020161
  N      -3.117691      1.576150      4.908296
  Mo     -3.622867      3.462202      5.181866
  N      -4.531714      3.218264      6.928553
  C      -3.673513      3.156030      8.105840
  C      -2.373347      2.440486      7.730641
  N      -1.787558      3.058607      6.507618
  C      -0.920208      2.125370      5.735319
  C      -1.743772      1.155202      4.846000
  C      -1.094086      4.336452      6.806441
  C      -1.441916      5.347659      5.703904
  N      -2.870291      5.292769      5.504899
  H      -1.349115      1.188308      3.811529
  H      -1.628662      0.112869      5.197364
  H      -0.283411      2.746485      5.095231
  H      -0.258891      1.574022      6.426793
  H      -1.102600      6.355889      6.000935
  H      -0.903508      5.085652      4.775241
  H      -1.480407      4.716426      7.762117
  H      -0.008369      4.174185      6.917084
  H      -4.152377      2.595639      8.930266
  H      -3.447156      4.166791      8.506141
  H      -2.604088      1.396396      7.481976
  H      -1.639120      2.455895      8.556707
  C      -4.132135      1.319004      3.936207
  C      -5.033663      0.112794      4.240390
  C      -6.414330      0.210983      3.565541
  C      -6.314228      0.419421      2.080994
  N      -6.427217      1.671553      1.648186
  C      -6.263963      1.884778      0.316355
  N      -6.001814      0.990182     -0.624117
  C      -5.898254     -0.307836     -0.206029
  C      -5.629790     -1.326664     -1.160618
  C      -5.525586     -2.644920     -0.762842
  C      -5.682638     -2.994284      0.598266
  C      -5.939767     -2.019957      1.550700
  C      -6.052309     -0.657461      1.172612
  C      -3.663313      6.408507      5.993557
  C      -3.669333      7.615654      5.042801
  C      -4.115698      7.261047      3.627793
  C      -5.566739      6.882466      3.470039
  N      -6.398148      7.089202      4.487365
  C      -7.707781      6.803143      4.291158
  N      -8.285345      6.377703      3.187730
  C      -7.455937      6.158923      2.121146
  C      -8.003816      5.703582      0.897843
  C      -7.189939      5.490135     -0.195581
  C      -5.804205      5.708186     -0.102939
  C      -5.242522      6.141424      1.083232
  C      -6.053971      6.383133      2.217027
  C      -5.947160      2.982177      7.130668
  C      -6.771899      4.260532      7.338405
  C      -8.270948      3.986731      7.449762
  C      -8.932900      3.518246      6.172491
  N      -8.226633      3.536985      5.052299
  C      -8.835339      3.124760      3.904424
  N     -10.071349      2.686008      3.764791
  C     -10.828712      2.661245      4.905084
  C     -12.170831      2.208843      4.830774
  C     -12.955843      2.178375      5.965697
  C     -12.433620      2.596466      7.213873
  C     -11.127937      3.039061      7.314539
  C     -10.297229      3.079238      6.166760
  H      -3.764155      1.300386      2.892056
  H      -4.846294      2.234876      3.952922
  H      -5.175695      0.056194      5.330083
  H      -4.509414     -0.803512      3.926477
  H      -7.003935     -0.688469      3.794166
  H      -6.947430      1.077712      3.983214
  H      -6.352836      2.927706      0.004316
  H      -5.514407     -1.033197     -2.204214
  H      -5.322146     -3.428782     -1.502062
  H      -5.602573     -4.041824      0.893654
  H      -6.059595     -2.299732      2.597497
  H      -4.699142      6.070069      6.131016
  H      -3.299365      6.738174      6.988136
  H      -2.654611      8.041313      4.987579
  H      -4.326485      8.389184      5.467285
  H      -3.920825      8.105773      2.945768
  H      -3.491563      6.433566      3.258564
  H      -8.356744      6.957561      5.160446
  H      -9.074154      5.530576      0.854294
  H      -7.616777      5.142243     -1.138309
  H      -5.175121      5.523420     -0.973217
  H      -4.171185      6.291972      1.148830
  H      -6.109015      2.298007      7.989905
  H      -6.346307      2.479639      6.234795
  H      -6.426708      4.784718      8.244190
  H      -6.583105      4.923898      6.481058
  H      -8.466362      3.240914      8.241422
  H      -8.795822      4.900385      7.779351
  H      -8.208770      3.148170      3.007131
  H     -12.552968      1.894392      3.856894
  H     -13.989820      1.831000      5.903583
  H     -13.069115      2.568003      8.100763
  H     -10.733132      3.361172      8.280197
  N      -2.694897      3.757328      3.336492
  N      -2.206204      3.910130      2.324170
97
Coordinates from ORCA-job orca E -6257.875050551843
  N      -3.062386      1.619357      4.903144
  Mo     -3.572295      3.494361      5.189292
  N      -4.507403      3.246142      6.922051
  C      -3.669223      3.181831      8.112629
  C      -2.364376      2.465111      7.756720
  N      -1.759682      3.084276      6.541157
  C      -0.880973      2.152612      5.783982
  C      -1.692234      1.182783      4.881209
  C      -1.068064      4.360253      6.851778
  C      -1.397179      5.372846      5.742429
  N      -2.824081      5.320063      5.525798
  H      -1.268070      1.202880      3.854854
  H      -1.599028      0.140918      5.244029
  H      -0.231705      2.775808      5.153553
  H      -0.231051      1.600062      6.486923
  H      -1.058817      6.379756      6.044297
  H      -0.846210      5.110030      4.819911
  H      -1.469982      4.739814      7.801556
  H       0.016716      4.195597      6.980438
  H      -4.161754      2.620132      8.929265
  H      -3.447903      4.191295      8.518101
  H      -2.594440      1.421668      7.504736
  H      -1.641541      2.477744      8.594060
  C      -4.060304      1.353270      3.917159
  C      -4.951604      0.140513      4.213257
  C      -6.328253      0.233497      3.527700
  C      -6.244692      0.413618      2.033887
  N      -6.365351      1.659535      1.569275
  C      -6.262925      1.853196      0.228409
  N      -6.071620      0.943944     -0.696901
  C      -5.963462     -0.347569     -0.250026
  C      -5.790482     -1.378954     -1.190392
  C      -5.699730     -2.690113     -0.765459
  C      -5.776025     -3.019336      0.608117
  C      -5.940416     -2.032922      1.547071
  C      -6.040526     -0.677013      1.142297
  C      -3.621924      6.426699      6.023879
  C      -3.643926      7.618054      5.057051
  C      -4.124881      7.210077      3.666083
  C      -5.580140      6.828461      3.571847
  N      -6.370998      7.089127      4.604835
  C      -7.699788      6.838258      4.455051
  N      -8.337065      6.406029      3.382654
  C      -7.548777      6.128535      2.303938
  C      -8.164581      5.670149      1.113751
  C      -7.390664      5.388374      0.010143
  C      -5.976719      5.534732      0.061818
  C      -5.351089      5.978894      1.213725
  C      -6.121848      6.294136      2.356267
  C      -5.928645      3.012316      7.101687
  C      -6.760139      4.295416      7.272402
  C      -8.262430      4.028884      7.341314
  C      -8.902316      3.556387      6.054537
  N      -8.182818      3.573919      4.944562
  C      -8.775279      3.149935      3.793684
  N     -10.004724      2.698454      3.641759
  C     -10.775104      2.676122      4.768397
  C     -12.110276      2.210537      4.678696
  C     -12.909368      2.184641      5.799338
  C     -12.407730      2.619797      7.048240
  C     -11.108435      3.073760      7.164034
  C     -10.263233      3.110147      6.031267
  H      -3.676430      1.335328      2.878674
  H      -4.774721      2.264589      3.921997
  H      -5.105836      0.086888      5.301525
  H      -4.416638     -0.773983      3.909999
  H      -6.922548     -0.658652      3.776430
  H      -6.855766      1.109911      3.931035
  H      -6.370703      2.894837     -0.108059
  H      -5.740918     -1.101426     -2.246213
  H      -5.576773     -3.481843     -1.492352
  H      -5.710452     -4.061987      0.923392
  H      -6.007419     -2.296966      2.604819
  H      -4.654886      6.081355      6.169408
  H      -3.253759      6.765956      7.013916
  H      -2.630400      8.043820      4.967034
  H      -4.292686      8.401490      5.478761
  H      -3.946919      8.029480      2.945968
  H      -3.512699      6.366122      3.311713
  H      -8.312340      7.034993      5.337840
  H      -9.257715      5.553648      1.102002
  H      -7.869125      5.039977     -0.908170
  H      -5.380360      5.294746     -0.815559
  H      -4.258207      6.077702      1.246875
  H      -6.106292      2.340123      7.968574
  H      -6.312246      2.495872      6.205541
  H      -6.441973      4.827572      8.184133
  H      -6.543978      4.951300      6.415043
  H      -8.479287      3.288705      8.132237
  H      -8.790187      4.947045      7.653929
  H      -8.140351      3.168413      2.905736
  H     -12.475814      1.882598      3.703928
  H     -13.938895      1.826748      5.726110
  H     -13.054107      2.595017      7.923678
  H     -10.729786      3.408109      8.130911
  N      -2.624175      3.804592      3.355117
  N      -2.129828      3.969152      2.342355
97
Coordinates from ORCA-job orca E -6257.876550295694
  N      -3.101497      1.602096      4.891276
  Mo     -3.601696      3.478753      5.182666
  N      -4.518872      3.237303      6.925910
  C      -3.667006      3.169533      8.107039
  C      -2.369541      2.446775      7.736901
  N      -1.776193      3.061918      6.514685
  C      -0.910237      2.123324      5.748649
  C      -1.736650      1.151406      4.864645
  C      -1.075079      4.335471      6.816179
  C      -1.411815      5.347993      5.710490
  N      -2.841046      5.304135      5.509710
  H      -1.320588      1.154868      3.836861
  H      -1.650154      0.113571      5.238344
  H      -0.270381      2.740334      5.106053
  H      -0.251442      1.573189      6.443964
  H      -1.064306      6.353842      6.006188
  H      -0.874226      5.079804      4.782723
  H      -1.464210      4.718178      7.769760
  H       0.009441      4.165410      6.932391
  H      -4.153215      2.610329      8.928484
  H      -3.436762      4.178100      8.510375
  H      -2.606454      1.404097      7.487721
  H      -1.636947      2.457101      8.564818
  C      -4.110093      1.332939      3.915587
  C      -5.001944      0.122101      4.224533
  C      -6.381565      0.205333      3.545726
  C      -6.291099      0.396438      2.056880
  N      -6.427145      1.642143      1.605276
  C      -6.296953      1.842425      0.268463
  N      -6.052395      0.940654     -0.662491
  C      -5.925089     -0.351052     -0.226348
  C      -5.680609     -1.376789     -1.170728
  C      -5.558874     -2.688939     -0.755555
  C      -5.675192     -3.024926      0.612884
  C      -5.909273     -2.043732      1.555689
  C      -6.039135     -0.687406      1.160178
  C      -3.626203      6.419124      6.012686
  C      -3.645643      7.620680      5.054950
  C      -4.127816      7.250836      3.654239
  C      -5.586118      6.883827      3.539254
  N      -6.391285      7.135233      4.567862
  C      -7.715081      6.878508      4.405073
  N      -8.331445      6.443433      3.325138
  C      -7.528278      6.176523      2.248960
  C      -8.117802      5.707225      1.050958
  C      -7.328931      5.438070     -0.050509
  C      -5.927932      5.614496      0.009190
  C      -5.326850      6.064176      1.169555
  C      -6.111340      6.360991      2.311309
  C      -5.937095      3.004486      7.119675
  C      -6.763806      4.286305      7.302834
  C      -8.264807      4.018359      7.387869
  C      -8.907927      3.550143      6.102700
  N      -8.188795      3.576761      4.991210
  C      -8.782698      3.167443      3.836509
  N     -10.013948      2.722284      3.682090
  C     -10.783236      2.687989      4.812802
  C     -12.120111      2.226845      4.722455
  C     -12.917701      2.187269      5.847333
  C     -12.413611      2.605027      7.101151
  C     -11.113232      3.055786      7.217337
  C     -10.269599      3.105139      6.080233
  H      -3.734053      1.308080      2.874406
  H      -4.821073      2.247090      3.921691
  H      -5.148956      0.072538      5.313959
  H      -4.468064     -0.792340      3.920578
  H      -6.965975     -0.694705      3.787432
  H      -6.919225      1.073087      3.954409
  H      -6.410378      2.881768     -0.057885
  H      -5.598652     -1.093939     -2.221225
  H      -5.375872     -3.477804     -1.486448
  H      -5.582768     -4.068122      0.921502
  H      -6.001207     -2.313330      2.608522
  H      -4.660195      6.081668      6.167240
  H      -3.245908      6.751380      7.000306
  H      -2.629447      8.039994      4.971869
  H      -4.288776      8.401934      5.488346
  H      -3.942527      8.087267      2.956805
  H      -3.519557      6.413125      3.280174
  H      -8.340511      7.067510      5.284038
  H      -9.199802      5.567075      1.033188
  H      -7.787272      5.079509     -0.973858
  H      -5.319365      5.387330     -0.867403
  H      -4.243780      6.182904      1.209451
  H      -6.106308      2.332124      7.987096
  H      -6.329855      2.488725      6.227814
  H      -6.434678      4.815485      8.211378
  H      -6.557769      4.943946      6.445383
  H      -8.475764      3.277319      8.178713
  H      -8.792349      4.935579      7.704335
  H      -8.147282      3.196911      2.946621
  H     -12.488000      1.912876      3.744492
  H     -13.947734      1.832750      5.773072
  H     -13.058910      2.569516      7.980115
  H     -10.732606      3.377251      8.187402
  N      -2.667344      3.777727      3.338816
  N      -2.182695      3.934170      2.324471
97
Coordinates from ORCA-job orca E -6257.877000603983
  N      -3.123247      1.616813      4.863662
  Mo     -3.615356      3.486733      5.176819
  N      -4.521817      3.245735      6.925886
  C      -3.663129      3.171497      8.101414
  C      -2.373238      2.441843      7.721236
  N      -1.785479      3.055054      6.496138
  C      -0.930293      2.111540      5.723614
  C      -1.769128      1.137537      4.856425
  C      -1.073651      4.323231      6.795729
  C      -1.410457      5.338488      5.693902
  N      -2.840993      5.307172      5.503890
  H      -1.345834      1.110321      3.832504
  H      -1.705863      0.106207      5.251340
  H      -0.298585      2.724308      5.070396
  H      -0.263767      1.563350      6.412412
  H      -1.051977      6.341257      5.986756
  H      -0.883431      5.065517      4.762111
  H      -1.454626      4.707086      7.752035
  H       0.009505      4.145185      6.905305
  H      -4.147234      2.613524      8.924338
  H      -3.424662      4.177430      8.506283
  H      -2.618229      1.401096      7.471936
  H      -1.634161      2.446295      8.543051
  C      -4.135198      1.339118      3.892918
  C      -5.018690      0.124426      4.210220
  C      -6.395977      0.189163      3.524115
  C      -6.299288      0.372075      2.034931
  N      -6.447500      1.612478      1.575814
  C      -6.305728      1.805543      0.238825
  N      -6.035761      0.901786     -0.685636
  C      -5.894111     -0.384654     -0.241431
  C      -5.618706     -1.412500     -1.177871
  C      -5.480636     -2.719770     -0.754693
  C      -5.610703     -3.048646      0.614428
  C      -5.874420     -2.065126      1.549891
  C      -6.021223     -0.713676      1.145988
  C      -3.611500      6.424766      6.024573
  C      -3.634146      7.630400      5.072303
  C      -4.130211      7.268990      3.674793
  C      -5.590945      6.908152      3.571210
  N      -6.389061      7.175805      4.601321
  C      -7.715002      6.925215      4.448607
  N      -8.339131      6.479133      3.377973
  C      -7.543145      6.193738      2.300897
  C      -8.141476      5.709524      1.112993
  C      -7.361750      5.424675      0.009833
  C      -5.961167      5.599931      0.057671
  C      -5.351222      6.062707      1.208523
  C      -6.126303      6.374751      2.352084
  C      -5.939172      3.016070      7.127093
  C      -6.762864      4.300379      7.298759
  C      -8.264663      4.036920      7.382352
  C      -8.901523      3.553787      6.099991
  N      -8.174652      3.561071      4.994155
  C      -8.763313      3.144396      3.839670
  N      -9.996236      2.708645      3.680574
  C     -10.772280      2.691859      4.806067
  C     -12.110592      2.240897      4.710547
  C     -12.915592      2.220807      5.829403
  C     -12.417799      2.648673      7.082258
  C     -11.116181      3.089507      7.203514
  C     -10.264912      3.118475      6.072690
  H      -3.759612      1.309149      2.851031
  H      -4.843002      2.252752      3.894890
  H      -5.169751      0.082376      5.299401
  H      -4.475561     -0.787968      3.916004
  H      -6.971744     -0.716063      3.768288
  H      -6.945930      1.053166      3.924662
  H      -6.428107      2.840425     -0.093342
  H      -5.526325     -1.135264     -2.228923
  H      -5.273260     -3.510539     -1.479580
  H      -5.505062     -4.088095      0.929524
  H      -5.976443     -2.329526      2.603181
  H      -4.645424      6.094133      6.192822
  H      -3.214626      6.749867      7.007787
  H      -2.616615      8.043816      4.981429
  H      -4.268930      8.413368      5.514017
  H      -3.949846      8.108450      2.980229
  H      -3.527451      6.432063      3.291188
  H      -8.335314      7.131055      5.327793
  H      -9.222798      5.570597      1.104740
  H      -7.827287      5.055297     -0.905976
  H      -5.359626      5.361242     -0.820232
  H      -4.268802      6.180338      1.239252
  H      -6.105667      2.353848      8.002288
  H      -6.336190      2.490087      6.243208
  H      -6.434421      4.836626      8.203131
  H      -6.553308      4.950148      6.436553
  H      -8.482149      3.308396      8.182774
  H      -8.791081      4.960367      7.682398
  H      -8.122448      3.160650      2.953858
  H     -12.473603      1.919341      3.733356
  H     -13.946609      1.874593      5.750985
  H     -13.069061      2.629292      7.956190
  H     -10.740669      3.419623      8.172562
  N      -2.693491      3.790038      3.322821
  N      -2.225541      3.949717      2.302743
97
Coordinates from ORCA-job orca E -6257.877570678824
  N      -3.140750      1.622380      4.835677
  Mo     -3.621646      3.487548      5.163145
  N      -4.524227      3.256626      6.916317
  C      -3.660485      3.177017      8.088386
  C      -2.379114      2.434453      7.705460
  N      -1.791524      3.039720      6.475318
  C      -0.947938      2.085123      5.703770
  C      -1.803037      1.103550      4.863022
  C      -1.065380      4.302011      6.769993
  C      -1.399316      5.319021      5.669051
  N      -2.832221      5.303135      5.490462
  H      -1.368070      1.027035      3.846451
  H      -1.774300      0.084819      5.294203
  H      -0.324834      2.689103      5.033831
  H      -0.273203      1.543764      6.390309
  H      -1.027560      6.318459      5.956905
  H      -0.883532      5.038577      4.733539
  H      -1.437850      4.689336      7.728214
  H       0.016205      4.112202      6.873816
  H      -4.147201      2.624776      8.913768
  H      -3.411176      4.181080      8.491425
  H      -2.634340      1.394875      7.460776
  H      -1.635095      2.435075      8.522719
  C      -4.153403      1.327151      3.869462
  C      -5.030772      0.111481      4.201336
  C      -6.407009      0.150760      3.511871
  C      -6.307097      0.336290      2.024147
  N      -6.488256      1.571737      1.564528
  C      -6.342020      1.765845      0.228567
  N      -6.037899      0.868954     -0.694505
  C      -5.860182     -0.411774     -0.249020
  C      -5.541502     -1.432336     -1.182081
  C      -5.361954     -2.734010     -0.757263
  C      -5.493375     -3.064326      0.610691
  C      -5.800020     -2.087830      1.543129
  C      -5.989162     -0.742400      1.137351
  C      -3.585156      6.424452      6.030423
  C      -3.619443      7.632852      5.081509
  C      -4.146977      7.280751      3.692619
  C      -5.611522      6.927597      3.619213
  N      -6.389422      7.215320      4.660059
  C      -7.718125      6.968683      4.535932
  N      -8.362147      6.505367      3.485532
  C      -7.586756      6.199065      2.398256
  C      -8.206304      5.692963      1.231272
  C      -7.447493      5.384617      0.118691
  C      -6.047838      5.561124      0.135125
  C      -5.417984      6.045539      1.264826
  C      -6.170831      6.378281      2.418266
  C      -5.943019      3.039102      7.123043
  C      -6.755785      4.332114      7.275527
  C      -8.259923      4.082949      7.350720
  C      -8.891017      3.598804      6.066517
  N      -8.157309      3.600750      4.963899
  C      -8.742048      3.185662      3.806283
  N      -9.976370      2.754113      3.642247
  C     -10.758105      2.740266      4.765744
  C     -12.096925      2.288140      4.667095
  C     -12.906714      2.267443      5.784876
  C     -12.414274      2.697516      7.039625
  C     -11.112681      3.140318      7.163561
  C     -10.256293      3.168009      6.034298
  H      -3.774441      1.282242      2.829092
  H      -4.856960      2.241312      3.859676
  H      -5.182162      0.079726      5.290887
  H      -4.479040     -0.799298      3.917289
  H      -6.963849     -0.766860      3.753992
  H      -6.978350      1.001186      3.910893
  H      -6.489345      2.795824     -0.104327
  H      -5.448319     -1.154574     -2.232181
  H      -5.119570     -3.519168     -1.479769
  H      -5.353833     -4.099302      0.927713
  H      -5.902339     -2.353612      2.595372
  H      -4.617286      6.099744      6.220343
  H      -3.165438      6.743759      7.005843
  H      -2.601177      8.039836      4.970970
  H      -4.240178      8.418393      5.538279
  H      -3.979980      8.126603      3.000932
  H      -3.555581      6.445124      3.289163
  H      -8.321394      7.191770      5.423429
  H      -9.286040      5.553182      1.247879
  H      -7.929104      4.996757     -0.780522
  H      -5.461934      5.305612     -0.750237
  H      -4.336354      6.163424      1.271362
  H      -6.112291      2.392806      8.009422
  H      -6.345290      2.500097      6.249552
  H      -6.430479      4.873083      8.178075
  H      -6.533521      4.973141      6.410358
  H      -8.490032      3.363668      8.155202
  H      -8.781592      5.012859      7.639570
  H      -8.094880      3.196370      2.923627
  H     -12.455996      1.964665      3.688673
  H     -13.937604      1.918785      5.704144
  H     -13.069352      2.677649      7.912990
  H     -10.741084      3.471418      8.134147
  N      -2.704735      3.784225      3.303811
  N      -2.244945      3.938610      2.280015
97
Coordinates from ORCA-job orca E -6257.878219461489
  N      -3.151048      1.628752      4.810112
  Mo     -3.627462      3.489092      5.152561
  N      -4.525978      3.261436      6.909216
  C      -3.657507      3.178787      8.077737
  C      -2.382434      2.428273      7.692094
  N      -1.796340      3.029903      6.459120
  C      -0.961235      2.070028      5.686675
  C      -1.828583      1.078903      4.871028
  C      -1.061217      4.287899      6.752120
  C      -1.396567      5.308446      5.655149
  N      -2.831131      5.301787      5.486143
  H      -1.384645      0.957948      3.862011
  H      -1.828749      0.073771      5.336282
  H      -0.350852      2.669950      4.999944
  H      -0.274855      1.536549      6.369042
  H      -1.016359      6.305179      5.941246
  H      -0.889952      5.025723      4.715347
  H      -1.425875      4.674350      7.713589
  H       0.019511      4.090276      6.849203
  H      -4.144634      2.630371      8.905544
  H      -3.401088      4.181698      8.479014
  H      -2.643483      1.389141      7.450625
  H      -1.634809      2.427078      8.506275
  C      -4.162045      1.314994      3.848280
  C      -5.030749      0.096287      4.191078
  C      -6.404657      0.111012      3.496959
  C      -6.302881      0.300744      2.009575
  N      -6.516530      1.530699      1.547766
  C      -6.378163      1.726852      0.211492
  N      -6.054185      0.837565     -0.710668
  C      -5.839650     -0.436808     -0.262972
  C      -5.494912     -1.448997     -1.194124
  C      -5.275869     -2.743856     -0.766648
  C      -5.394566     -3.075563      0.601890
  C      -5.728268     -2.107447      1.532361
  C      -5.956606     -0.769170      1.124101
  C      -3.571113      6.424542      6.042138
  C      -3.614795      7.635183      5.096169
  C      -4.160672      7.289301      3.712372
  C      -5.627347      6.941851      3.654451
  N      -6.394881      7.245133      4.698572
  C      -7.726775      7.006604      4.587084
  N      -8.383446      6.536601      3.546459
  C      -7.618598      6.214908      2.456414
  C      -8.251104      5.698049      1.300552
  C      -7.501339      5.367720      0.187344
  C      -6.099410      5.537975      0.190227
  C      -5.457876      6.034051      1.308276
  C      -6.200061      6.384134      2.463870
  C      -5.945079      3.052825      7.125086
  C      -6.749362      4.352703      7.261233
  C      -8.255535      4.115080      7.332826
  C      -8.884180      3.622292      6.050610
  N      -8.143757      3.604066      4.952377
  C      -8.725928      3.177344      3.796788
  N      -9.963659      2.756068      3.630912
  C     -10.751878      2.764101      4.749749
  C     -12.093859      2.322246      4.648726
  C     -12.909749      2.322244      5.762066
  C     -12.420819      2.763814      7.014580
  C     -11.116254      3.197108      7.140612
  C     -10.253482      3.203385      6.015874
  H      -3.779709      1.258571      2.809004
  H      -4.865346      2.225816      3.828575
  H      -5.182601      0.072671      5.280726
  H      -4.470159     -0.812060      3.915779
  H      -6.941527     -0.819134      3.735753
  H      -6.997852      0.946287      3.894858
  H      -6.554969      2.751873     -0.124088
  H      -5.412649     -1.171135     -2.245175
  H      -5.012072     -3.522030     -1.487732
  H      -5.223116     -4.104955      0.921377
  H      -5.821003     -2.374536      2.585156
  H      -4.601068      6.102752      6.247917
  H      -3.135487      6.738718      7.012113
  H      -2.596837      8.039189      4.973676
  H      -4.227274      8.421595      5.561750
  H      -4.001818      8.140133      3.024199
  H      -3.575412      6.455754      3.296565
  H      -8.319759      7.239437      5.478345
  H      -9.332240      5.563560      1.327885
  H      -7.992223      4.969127     -0.702265
  H      -5.520712      5.268845     -0.696358
  H      -4.374520      6.146745      1.304235
  H      -6.112587      2.421410      8.022248
  H      -6.354251      2.501015      6.262964
  H      -6.425359      4.899972      8.160874
  H      -6.518015      4.984824      6.391718
  H      -8.494447      3.406503      8.144335
  H      -8.772520      5.051311      7.609567
  H      -8.073461      3.169650      2.918389
  H     -12.449971      1.989503      3.672203
  H     -13.942798      1.981017      5.679518
  H     -13.080764      2.760762      7.884340
  H     -10.747789      3.537638      8.109224
  N      -2.716265      3.787832      3.289991
  N      -2.262275      3.940443      2.263388
97
Coordinates from ORCA-job orca E -6257.878920805535
  N      -3.157404      1.638971      4.781752
  Mo     -3.626998      3.497154      5.139054
  N      -4.526162      3.271123      6.896918
  C      -3.656630      3.186342      8.064079
  C      -2.387078      2.426979      7.679343
  N      -1.797838      3.024458      6.446095
  C      -0.971551      2.059589      5.673209
  C      -1.850100      1.060764      4.880637
  C      -1.053159      4.277097      6.738926
  C      -1.387860      5.303899      5.647105
  N      -2.823455      5.305905      5.485845
  H      -1.397346      0.896822      3.881062
  H      -1.878386      0.071187      5.379710
  H      -0.373713      2.655089      4.970337
  H      -0.274353      1.532307      6.350877
  H      -0.999588      6.297254      5.934515
  H      -0.888678      5.021107      4.703171
  H      -1.410124      4.661959      7.703834
  H       0.026828      4.071125      6.829794
  H      -4.145808      2.643514      8.894472
  H      -3.393115      4.188849      8.461897
  H      -2.653503      1.388365      7.440629
  H      -1.639287      2.423588      8.493795
  C      -4.164562      1.309651      3.822415
  C      -5.025992      0.088834      4.171902
  C      -6.392506      0.085810      3.464104
  C      -6.282300      0.272746      1.975168
  N      -6.521222      1.495694      1.504786
  C      -6.390951      1.690124      0.166948
  N      -6.051478      0.804358     -0.750210
  C      -5.806281     -0.462605     -0.294366
  C      -5.443109     -1.470101     -1.220352
  C      -5.193864     -2.756588     -0.784307
  C      -5.301094     -3.084750      0.586896
  C      -5.654333     -2.121608      1.511977
  C      -5.912909     -0.791497      1.095450
  C      -3.552056      6.427273      6.058839
  C      -3.609395      7.638735      5.115515
  C      -4.174154      7.289583      3.739739
  C      -5.641130      6.939701      3.703274
  N      -6.394939      7.257920      4.752745
  C      -7.729379      7.022011      4.660698
  N      -8.402205      6.543647      3.633191
  C      -7.651820      6.204265      2.539330
  C      -8.302377      5.672714      1.399442
  C      -7.568162      5.320130      0.284160
  C      -6.164054      5.485013      0.267091
  C      -5.504400      5.995723      1.368903
  C      -6.230622      6.366612      2.528001
  C      -5.946063      3.070953      7.119746
  C      -6.743732      4.377764      7.231437
  C      -8.252349      4.153237      7.300839
  C      -8.883104      3.642464      6.025917
  N      -8.138868      3.589707      4.931377
  C      -8.723379      3.141448      3.784537
  N      -9.967646      2.737718      3.623054
  C     -10.760715      2.785350      4.736736
  C     -12.109868      2.365313      4.638556
  C     -12.929442      2.403408      5.747659
  C     -12.437307      2.863051      6.992312
  C     -11.125792      3.276431      7.115093
  C     -10.259038      3.243786      5.994650
  H      -3.777828      1.243090      2.784659
  H      -4.868518      2.214171      3.791199
  H      -5.184842      0.074714      5.260661
  H      -4.458142     -0.818995      3.910157
  H      -6.916753     -0.851949      3.700295
  H      -7.002989      0.912187      3.853072
  H      -6.594344      2.709312     -0.176833
  H      -5.371241     -1.196317     -2.274306
  H      -4.915434     -3.530146     -1.501585
  H      -5.105220     -4.107290      0.913209
  H      -5.738970     -2.386180      2.567034
  H      -4.578847      6.105926      6.280730
  H      -3.101361      6.736904      7.023263
  H      -2.593608      8.043677      4.978613
  H      -4.215882      8.425190      5.588600
  H      -4.027570      8.140726      3.049536
  H      -3.592038      6.458008      3.316544
  H      -8.309279      7.265115      5.557376
  H      -9.385267      5.543444      1.441519
  H      -8.073257      4.908870     -0.592041
  H      -5.598653      5.201266     -0.622487
  H      -4.419484      6.104430      1.349153
  H      -6.113495      2.457143      8.028768
  H      -6.359746      2.504037      6.269363
  H      -6.420081      4.937830      8.124047
  H      -6.503858      4.994716      6.352846
  H      -8.499333      3.459699      8.123593
  H      -8.762157      5.097984      7.561220
  H      -8.067896      3.099331      2.910119
  H     -12.467870      2.017917      3.668054
  H     -13.967899      2.078220      5.667616
  H     -13.100074      2.890455      7.858655
  H     -10.755504      3.631994      8.077418
  N      -2.721549      3.803521      3.276692
  N      -2.267290      3.953606      2.248520
97
Coordinates from ORCA-job orca E -6257.879551547665
  N      -3.164590      1.641221      4.755735
  Mo     -3.630123      3.496425      5.126216
  N      -4.524445      3.272465      6.887753
  C      -3.651520      3.188848      8.052045
  C      -2.386466      2.423311      7.665456
  N      -1.798417      3.015895      6.429679
  C      -0.981197      2.046891      5.654045
  C      -1.870410      1.040111      4.888129
  C      -1.045870      4.264654      6.718086
  C      -1.383851      5.294429      5.629965
  N      -2.820624      5.303130      5.479982
  H      -1.411581      0.833484      3.899536
  H      -1.922224      0.068992      5.420226
  H      -0.398723      2.637105      4.934304
  H      -0.271147      1.527515      6.323943
  H      -0.988455      6.285391      5.915758
  H      -0.893443      5.009918      4.681874
  H      -1.393719      4.649848      7.686237
  H       0.033751      4.053000      6.800348
  H      -4.139505      2.651921      8.886923
  H      -3.381984      4.191821      8.444418
  H      -2.657160      1.385015      7.430753
  H      -1.636894      2.419253      8.478179
  C      -4.170481      1.294667      3.801610
  C      -5.018571      0.067829      4.161857
  C      -6.381200      0.041526      3.446694
  C      -6.268600      0.234496      1.958327
  N      -6.539508      1.451454      1.489076
  C      -6.412696      1.652032      0.152344
  N      -6.047327      0.777545     -0.764769
  C      -5.767289     -0.482753     -0.309995
  C      -5.374326     -1.477409     -1.236060
  C      -5.089455     -2.756580     -0.800792
  C      -5.190410     -3.090318      0.569088
  C      -5.573268     -2.140016      1.493864
  C      -5.867769     -0.817090      1.078467
  C      -3.538525      6.422832      6.069436
  C      -3.610479      7.637292      5.131055
  C      -4.195057      7.292989      3.762296
  C      -5.661967      6.942515      3.744781
  N      -6.403573      7.270228      4.799632
  C      -7.740107      7.037644      4.723140
  N      -8.425637      6.554882      3.706064
  C      -7.687430      6.203006      2.608298
  C      -8.351546      5.661085      1.481010
  C      -7.629873      5.292581      0.363490
  C      -6.224890      5.453437      0.330527
  C      -5.552198      5.975211      1.419107
  C      -6.265300      6.360237      2.581385
  C      -5.944800      3.078489      7.116936
  C      -6.736918      4.390776      7.204890
  C      -8.247654      4.181008      7.273097
  C      -8.882188      3.657284      6.005286
  N      -8.135610      3.569040      4.914887
  C      -8.724978      3.108010      3.775617
  N      -9.977189      2.729265      3.616605
  C     -10.773403      2.816317      4.725258
  C     -12.131442      2.426572      4.628744
  C     -12.953333      2.504014      5.733507
  C     -12.454682      2.974088      6.971520
  C     -11.134541      3.358837      7.092352
  C     -10.265371      3.286075      5.976313
  H      -3.782545      1.219615      2.764650
  H      -4.878193      2.191102      3.760067
  H      -5.181563      0.063351      5.250199
  H      -4.440366     -0.837204      3.912805
  H      -6.889297     -0.906811      3.677589
  H      -7.009856      0.855303      3.832977
  H      -6.645223      2.665544     -0.191518
  H      -5.308529     -1.200296     -2.289165
  H      -4.787661     -3.519612     -1.518482
  H      -4.966145     -4.106896      0.895067
  H      -5.653317     -2.408989      2.547795
  H      -4.561509      6.101211      6.308888
  H      -3.070783      6.728754      7.026876
  H      -2.596631      8.042692      4.980117
  H      -4.209808      8.422497      5.615595
  H      -4.058886      8.147290      3.073960
  H      -3.617921      6.463991      3.327978
  H      -8.309793      7.288056      5.624109
  H      -9.434815      5.535276      1.535029
  H      -8.145645      4.871796     -0.502027
  H      -5.669605      5.158758     -0.561415
  H      -4.466691      6.080634      1.386858
  H      -6.111795      2.481896      8.037153
  H      -6.362033      2.496840      6.277827
  H      -6.411840      4.963515      8.089123
  H      -6.490170      4.991960      6.317287
  H      -8.503384      3.501727      8.105272
  H      -8.747965      5.134546      7.519029
  H      -8.067920      3.033463      2.904579
  H     -12.494035      2.070170      3.663179
  H     -13.998718      2.201792      5.654996
  H     -13.119153      3.032798      7.834453
  H     -10.759575      3.723444      8.049528
  N      -2.737311      3.812180      3.260729
  N      -2.287319      3.959946      2.229953
97
Coordinates from ORCA-job orca E -6257.880194986113
  N      -3.171454      1.643180      4.727948
  Mo     -3.633858      3.498770      5.112146
  N      -4.521203      3.270240      6.877361
  C      -3.645072      3.188408      8.038747
  C      -2.382128      2.421110      7.649022
  N      -1.796352      3.011786      6.412302
  C      -0.988042      2.040435      5.631327
  C      -1.886521      1.026398      4.891415
  C      -1.038005      4.257228      6.697082
  C      -1.382272      5.291801      5.614886
  N      -2.820145      5.304304      5.476959
  H      -1.423360      0.779232      3.914641
  H      -1.957056      0.075284      5.456636
  H      -0.421938      2.626699      4.895515
  H      -0.264387      1.527893      6.291622
  H      -0.981688      6.280591      5.901275
  H      -0.900137      5.008465      4.662216
  H      -1.375479      4.641052      7.669524
  H       0.042085      4.042832      6.768198
  H      -4.129728      2.655233      8.877684
  H      -3.371750      4.192496      8.426264
  H      -2.655025      1.382995      7.416262
  H      -1.631803      2.416279      8.461209
  C      -4.178061      1.281902      3.780957
  C      -5.010767      0.047556      4.151710
  C      -6.370944      0.002262      3.431301
  C      -6.258284      0.198768      1.942693
  N      -6.556314      1.409279      1.473038
  C      -6.427781      1.615086      0.137389
  N      -6.035385      0.751242     -0.778001
  C      -5.727965     -0.502748     -0.322743
  C      -5.304094     -1.485655     -1.247136
  C      -4.990868     -2.757860     -0.810445
  C      -5.094538     -3.096722      0.558200
  C      -5.507677     -2.157942      1.480741
  C      -5.829362     -0.841405      1.064419
  C      -3.529569      6.421380      6.080583
  C      -3.612987      7.639561      5.147634
  C      -4.210814      7.301722      3.783055
  C      -5.676865      6.949529      3.777893
  N      -6.410060      7.282585      4.836680
  C      -7.747440      7.050083      4.772226
  N      -8.440399      6.563347      3.763422
  C      -7.710878      6.202864      2.662375
  C      -8.383745      5.652307      1.544851
  C      -7.671083      5.271750      0.425856
  C      -6.266297      5.430425      0.381010
  C      -5.585103      5.962312      1.459027
  C      -6.288933      6.358622      2.623402
  C      -5.941189      3.074324      7.111137
  C      -6.734444      4.386382      7.183554
  C      -8.246070      4.186765      7.252984
  C      -8.886940      3.656797      5.992242
  N      -8.139967      3.531524      4.905732
  C      -8.737154      3.062994      3.774952
  N      -9.998900      2.715178      3.619070
  C     -10.796875      2.843703      4.722790
  C     -12.166080      2.492670      4.628598
  C     -12.988608      2.611337      5.729549
  C     -12.479068      3.084536      6.960858
  C     -11.148089      3.432439      7.079167
  C     -10.278434      3.318622      5.966763
  H      -3.791795      1.201261      2.743563
  H      -4.893433      2.166832      3.732139
  H      -5.178319      0.052784      5.239523
  H      -4.423437     -0.854807      3.915727
  H      -6.868074     -0.953479      3.657768
  H      -7.011041      0.808370      3.814979
  H      -6.684347      2.622460     -0.207820
  H      -5.237533     -1.205329     -2.299561
  H      -4.664736     -3.511216     -1.527299
  H      -4.848416     -4.107826      0.885506
  H      -5.590266     -2.430558      2.533841
  H      -4.549073      6.099227      6.334252
  H      -3.046939      6.724376      7.031602
  H      -2.600819      8.045858      4.987292
  H      -4.207190      8.422728      5.642495
  H      -4.081015      8.158442      3.096727
  H      -3.636796      6.474495      3.341067
  H      -8.310856      7.305191      5.675721
  H      -9.466682      5.528497      1.607246
  H      -8.194014      4.842140     -0.430842
  H      -5.718661      5.126816     -0.512532
  H      -4.499928      6.066034      1.417160
  H      -6.104575      2.489254      8.038946
  H      -6.359069      2.480883      6.279926
  H      -6.407009      4.968796      8.059649
  H      -6.486700      4.975984      6.289391
  H      -8.506312      3.515360      8.089943
  H      -8.737470      5.146534      7.492010
  H      -8.080034      2.952669      2.907227
  H     -12.536608      2.132226      3.668075
  H     -14.042858      2.339001      5.653054
  H     -13.143700      3.175281      7.821075
  H     -10.764920      3.800139      8.031390
  N      -2.758566      3.832347      3.245317
  N      -2.309650      3.979070      2.213263
97
Coordinates from ORCA-job orca E -6257.880768103356
  N      -3.180140      1.650281      4.698833
  Mo     -3.637671      3.502611      5.097532
  N      -4.517661      3.271886      6.866333
  C      -3.638021      3.189387      8.024715
  C      -2.378841      2.417570      7.630688
  N      -1.796087      3.005617      6.391650
  C      -0.998582      2.029355      5.605568
  C      -1.909922      1.011583      4.890471
  C      -1.029445      4.246720      6.672558
  C      -1.377988      5.285400      5.594793
  N      -2.816853      5.305012      5.469024
  H      -1.443010      0.724123      3.927054
  H      -2.005399      0.080121      5.484567
  H      -0.445800      2.610928      4.856035
  H      -0.263746      1.520819      6.256418
  H      -0.970018      6.271520      5.879899
  H      -0.905754      5.000792      4.637920
  H      -1.356818      4.630396      7.648490
  H       0.050186      4.027937      6.733587
  H      -4.120899      2.659812      8.866816
  H      -3.359129      4.193349      8.408756
  H      -2.657389      1.380498      7.399778
  H      -1.625782      2.409657      8.440142
  C      -4.187773      1.272822      3.757353
  C      -5.005330      0.031308      4.138513
  C      -6.362471     -0.035401      3.412800
  C      -6.247690      0.162918      1.924934
  N      -6.572749      1.366399      1.455454
  C      -6.437813      1.576653      0.121347
  N      -6.012956      0.724472     -0.792343
  C      -5.678746     -0.522528     -0.337116
  C      -5.219024     -1.492970     -1.259261
  C      -4.878986     -2.758138     -0.822404
  C      -4.990871     -3.102585      0.544028
  C      -5.438070     -2.175726      1.464462
  C      -5.786804     -0.866034      1.048192
  C      -3.516179      6.418716      6.090246
  C      -3.615098      7.640457      5.162843
  C      -4.234246      7.306061      3.806537
  C      -5.699468      6.950842      3.824857
  N      -6.418018      7.295878      4.889982
  C      -7.755370      7.060865      4.847950
  N      -8.460983      6.559848      3.856063
  C      -7.746978      6.185384      2.748996
  C      -8.434274      5.617462      1.649670
  C      -7.737455      5.220358      0.526201
  C      -6.334708      5.380290      0.458551
  C      -5.639506      5.930213      1.518138
  C      -6.326817      6.343296      2.686888
  C      -5.938128      3.079251      7.102010
  C      -6.727546      4.393975      7.155207
  C      -8.240403      4.206423      7.225238
  C      -8.885577      3.668173      5.970571
  N      -8.137150      3.504353      4.890274
  C      -8.740268      3.030436      3.765070
  N     -10.009972      2.713292      3.608223
  C     -10.809525      2.882629      4.705063
  C     -12.187333      2.568728      4.609061
  C     -13.011670      2.729536      5.703089
  C     -12.495057      3.208436      6.929350
  C     -11.155763      3.520617      7.049406
  C     -10.284355      3.364288      5.943789
  H      -3.801355      1.185883      2.720230
  H      -4.907749      2.149484      3.701443
  H      -5.179759      0.045219      5.225234
  H      -4.405990     -0.866209      3.915208
  H      -6.847331     -0.998111      3.636323
  H      -7.014846      0.762418      3.793699
  H      -6.716381      2.577662     -0.223798
  H      -5.147156     -1.208665     -2.309976
  H      -4.525032     -3.501792     -1.537799
  H      -4.724067     -4.108322      0.871572
  H      -5.527044     -2.452438      2.515738
  H      -4.531183      6.095801      6.360674
  H      -3.015904      6.718944      7.032886
  H      -2.605826      8.047660      4.987673
  H      -4.201729      8.421086      5.670221
  H      -4.116601      8.164876      3.120596
  H      -3.665994      6.480827      3.353874
  H      -8.307000      7.327802      5.755635
  H      -9.515179      5.492824      1.729442
  H      -8.271730      4.776303     -0.315818
  H      -5.799689      5.062988     -0.438265
  H      -4.555921      6.034517      1.458491
  H      -6.101774      2.508282      8.038366
  H      -6.356883      2.473972      6.279782
  H      -6.397422      4.987660      8.022787
  H      -6.476133      4.970042      6.253115
  H      -8.508134      3.547204      8.069776
  H      -8.722276      5.173740      7.452075
  H      -8.082356      2.886658      2.902503
  H     -12.563188      2.202657      3.652462
  H     -14.072595      2.486666      5.625055
  H     -13.161041      3.332246      7.784178
  H     -10.767122      3.893166      7.997740
  N      -2.774848      3.847756      3.228411
  N      -2.331052      3.994900      2.195192
97
Coordinates from ORCA-job orca E -6257.881826517624
  N      -3.188545      1.652873      4.672572
  Mo     -3.645660      3.504035      5.084709
  N      -4.512622      3.263340      6.858854
  C      -3.627537      3.184060      8.013079
  C      -2.368354      2.414254      7.612629
  N      -1.793021      3.002158      6.370279
  C      -1.005651      2.022873      5.576039
  C      -1.928157      1.000611      4.886346
  C      -1.022011      4.241260      6.646050
  C      -1.381070      5.284118      5.574929
  N      -2.821161      5.305952      5.462515
  H      -1.459888      0.675608      3.936500
  H      -2.042327      0.090034      5.509334
  H      -0.468293      2.601646      4.813457
  H      -0.257816      1.518959      6.215442
  H      -0.969444      6.268905      5.859508
  H      -0.918232      5.000941      4.613409
  H      -1.337173      4.623031      7.626775
  H       0.058262      4.022566      6.692776
  H      -4.104743      2.655086      8.858729
  H      -3.347843      4.189300      8.393454
  H      -2.648538      1.377254      7.383959
  H      -1.611782      2.406353      8.418377
  C      -4.199995      1.256790      3.740966
  C      -4.998137      0.006203      4.135386
  C      -6.357579     -0.080250      3.414692
  C      -6.248401      0.126374      1.928386
  N      -6.599781      1.323592      1.463687
  C      -6.455078      1.542624      0.132103
  N      -5.995494      0.707017     -0.781743
  C      -5.637854     -0.534308     -0.331319
  C      -5.141079     -1.488284     -1.253196
  C      -4.777639     -2.748224     -0.820668
  C      -4.901925     -3.104074      0.541189
  C      -5.383293     -2.192571      1.461580
  C      -5.756091     -0.888018      1.049862
  C      -3.513819      6.417769      6.094658
  C      -3.618270      7.644686      5.173003
  C      -4.244124      7.321234      3.817110
  C      -5.708179      6.963678      3.841285
  N      -6.422456      7.308951      4.908961
  C      -7.758831      7.070507      4.873727
  N      -8.466646      6.565171      3.886486
  C      -7.757379      6.191420      2.775427
  C      -8.448037      5.623384      1.678977
  C      -7.755954      5.227246      0.552238
  C      -6.354379      5.386822      0.480054
  C      -5.656249      5.938527      1.536403
  C      -6.338930      6.352608      2.706978
  C      -5.931824      3.060255      7.097083
  C      -6.729793      4.369147      7.145346
  C      -8.242285      4.181098      7.223007
  C      -8.897159      3.646122      5.972737
  N      -8.151697      3.449668      4.894934
  C      -8.765503      2.982077      3.773416
  N     -10.044298      2.701494      3.616748
  C     -10.841087      2.906981      4.710217
  C     -12.228762      2.639514      4.613005
  C     -13.051611      2.838995      5.702878
  C     -12.522832      3.310051      6.926942
  C     -11.173845      3.577103      7.048386
  C     -10.304242      3.382553      5.946289
  H      -3.817903      1.166124      2.702605
  H      -4.931561      2.121527      3.682819
  H      -5.173773      0.027762      5.221936
  H      -4.387991     -0.885364      3.919754
  H      -6.830029     -1.049982      3.633720
  H      -7.017169      0.708714      3.802091
  H      -6.753058      2.537652     -0.209747
  H      -5.060440     -1.195008     -2.300190
  H      -4.395082     -3.479431     -1.536018
  H      -4.617513     -4.106193      0.865287
  H      -5.481932     -2.477398      2.509235
  H      -4.526778      6.095044      6.372923
  H      -3.002440      6.716167      7.031874
  H      -2.609541      8.051575      4.994859
  H      -4.201329      8.421897      5.689615
  H      -4.130393      8.185241      3.136745
  H      -3.677923      6.499237      3.355930
  H      -8.308313      7.340351      5.782164
  H      -9.527799      5.498622      1.762018
  H      -8.293116      4.782286     -0.287493
  H      -5.822517      5.068319     -0.417980
  H      -4.573786      6.043249      1.472520
  H      -6.088046      2.494877      8.038110
  H      -6.347650      2.445509      6.280630
  H      -6.396937      4.969847      8.006933
  H      -6.485169      4.941664      6.239124
  H      -8.507739      3.522180      8.068716
  H      -8.719704      5.149920      7.452274
  H      -8.109977      2.810243      2.912795
  H     -12.614021      2.278012      3.658309
  H     -14.120312      2.633604      5.623515
  H     -13.187708      3.463749      7.778771
  H     -10.775615      3.943674      7.995138
  N      -2.803117      3.867912      3.212339
  N      -2.365666      4.019349      2.177327
97
Coordinates from ORCA-job orca E -6257.882122877255
  N      -3.187373      1.646695      4.665267
  Mo     -3.649884      3.496456      5.075851
  N      -4.508562      3.248858      6.853223
  C      -3.620021      3.179735      8.004603
  C      -2.357447      2.415938      7.599233
  N      -1.791340      3.003659      6.352771
  C      -1.005501      2.024810      5.554721
  C      -1.929709      0.992736      4.889746
  C      -1.022430      4.245104      6.621169
  C      -1.391915      5.283964      5.549519
  N      -2.832353      5.302563      5.449164
  H      -1.461686      0.641582      3.950709
  H      -2.049733      0.099739      5.534987
  H      -0.482714      2.600562      4.781588
  H      -0.245883      1.531008      6.185934
  H      -0.980356      6.270279      5.827837
  H      -0.936611      4.996792      4.586086
  H      -1.331403      4.629103      7.602947
  H       0.058885      4.031806      6.658379
  H      -4.090281      2.650724      8.854038
  H      -3.345063      4.188092      8.379247
  H      -2.635885      1.378074      7.374215
  H      -1.597865      2.411981      8.401189
  C      -4.202119      1.238751      3.740725
  C      -4.988102     -0.016970      4.144334
  C      -6.350688     -0.111732      3.428804
  C      -6.247327      0.103305      1.944366
  N      -6.611122      1.299605      1.487144
  C      -6.456752      1.528154      0.158552
  N      -5.976321      0.705356     -0.757590
  C      -5.610895     -0.535849     -0.315622
  C      -5.093849     -1.477774     -1.240410
  C      -4.723242     -2.738540     -0.816343
  C      -4.859750     -3.106894      0.540141
  C      -5.358707     -2.206248      1.463968
  C      -5.739371     -0.901138      1.061055
  C      -3.522069      6.411715      6.089186
  C      -3.616282      7.649020      5.179179
  C      -4.238055      7.345876      3.817809
  C      -5.704050      6.998448      3.836817
  N      -6.420266      7.353414      4.900668
  C      -7.756893      7.118020      4.864777
  N      -8.462123      6.603175      3.882111
  C      -7.751579      6.223439      2.772207
  C      -8.440834      5.654009      1.677101
  C      -7.748658      5.258317      0.549801
  C      -6.348092      5.416460      0.478623
  C      -5.651094      5.969522      1.534235
  C      -6.334009      6.385989      2.703218
  C      -5.925597      3.028423      7.090495
  C      -6.738912      4.327610      7.138631
  C      -8.249980      4.129124      7.227991
  C      -8.916037      3.598255      5.981809
  N      -8.177281      3.378108      4.903024
  C      -8.802808      2.923198      3.782984
  N     -10.088493      2.674616      3.628257
  C     -10.878499      2.905409      4.722057
  C     -12.273018      2.679454      4.625081
  C     -13.090676      2.908171      5.713938
  C     -12.549011      3.366851      6.937559
  C     -11.193216      3.593685      7.059038
  C     -10.328919      3.369926      5.957448
  H      -3.823098      1.145073      2.702044
  H      -4.939750      2.095196      3.683392
  H      -5.165888      0.010072      5.230355
  H      -4.372056     -0.904918      3.933520
  H      -6.819353     -1.083809      3.643536
  H      -7.009651      0.673844      3.824598
  H      -6.760891      2.521943     -0.176735
  H      -5.004213     -1.174018     -2.282856
  H      -4.325312     -3.461222     -1.533755
  H      -4.570765     -4.110172      0.857185
  H      -5.467072     -2.500162      2.507346
  H      -4.537068      6.091646      6.362225
  H      -3.008577      6.703145      7.027252
  H      -2.604389      8.050292      5.008916
  H      -4.196578      8.423094      5.703070
  H      -4.114523      8.214970      3.146219
  H      -3.677565      6.522560      3.351883
  H      -8.310983      7.403568      5.766543
  H      -9.519519      5.529885      1.759493
  H      -8.284938      4.812802     -0.289586
  H      -5.815309      5.095743     -0.417742
  H      -4.569849      6.074189      1.470318
  H      -6.073777      2.464885      8.034019
  H      -6.334174      2.405785      6.276795
  H      -6.404647      4.934703      7.995399
  H      -6.506645      4.900702      6.229168
  H      -8.506619      3.466914      8.074021
  H      -8.727676      5.096126      7.463216
  H      -8.153072      2.734379      2.920574
  H     -12.668260      2.326764      3.670772
  H     -14.164672      2.736562      5.634368
  H     -13.210067      3.543133      7.788776
  H     -10.784727      3.950877      8.005371
  N      -2.812619      3.865587      3.203278
  N      -2.380057      4.019416      2.167019
97
Coordinates from ORCA-job orca E -6257.877023870135
  N      -3.204790      1.620208      4.666160
  Mo     -3.666807      3.506237      5.061247
  N      -4.525769      3.264081      6.884620
  C      -3.621274      3.198070      8.066684
  C      -2.343743      2.424836      7.664824
  N      -1.767115      3.006137      6.391484
  C      -0.978911      1.997929      5.592663
  C      -1.921651      0.957658      4.919211
  C      -0.988771      4.269352      6.654012
  C      -1.349337      5.321523      5.562809
  N      -2.822227      5.342360      5.437318
  H      -1.447169      0.595071      3.988961
  H      -2.051386      0.074292      5.573277
  H      -0.449030      2.558769      4.815369
  H      -0.226885      1.505591      6.230922
  H      -0.938757      6.308341      5.839461
  H      -0.882522      5.026121      4.606782
  H      -1.305741      4.658089      7.631593
  H       0.092422      4.057325      6.698691
  H      -4.093276      2.674917      8.919169
  H      -3.348120      4.209324      8.434286
  H      -2.623433      1.385644      7.448035
  H      -1.585891      2.426679      8.467517
  C      -4.236729      1.190442      3.721623
  C      -5.029506     -0.058850      4.132516
  C      -6.391783     -0.145832      3.414241
  C      -6.289468      0.075001      1.933001
  N      -6.651047      1.279072      1.493485
  C      -6.499754      1.522848      0.167705
  N      -6.024850      0.709228     -0.759574
  C      -5.662543     -0.539194     -0.335345
  C      -5.151379     -1.471496     -1.273080
  C      -4.783817     -2.739115     -0.867076
  C      -4.917608     -3.124425      0.484147
  C      -5.410683     -2.233568      1.420875
  C      -5.787986     -0.922080      1.036445
  C      -3.510118      6.480037      6.068866
  C      -3.592403      7.715199      5.152103
  C      -4.202877      7.417018      3.782288
  C      -5.669232      7.063864      3.771592
  N      -6.411262      7.401914      4.825094
  C      -7.745647      7.154518      4.760522
  N      -8.427113      6.644978      3.761320
  C      -7.691485      6.284020      2.659785
  C      -8.356018      5.721957      1.547913
  C      -7.641433      5.343749      0.427141
  C      -6.243101      5.513012      0.380896
  C      -5.568360      6.059094      1.454538
  C      -6.274008      6.458322      2.617932
  C      -5.954993      3.038625      7.153434
  C      -6.779815      4.331211      7.205914
  C      -8.286535      4.110150      7.313496
  C      -8.940358      3.561946      6.066381
  N      -8.188016      3.353859      4.994273
  C      -8.790974      2.881450      3.867232
  N     -10.069851      2.605219      3.700987
  C     -10.874193      2.823860      4.786697
  C     -12.262301      2.568690      4.674865
  C     -13.096915      2.783689      5.753470
  C     -12.578478      3.257445      6.982578
  C     -11.229119      3.512863      7.119202
  C     -10.348248      3.303977      6.028186
  H      -3.854398      1.082877      2.686320
  H      -4.974232      2.052621      3.652233
  H      -5.215380     -0.028071      5.216932
  H      -4.413147     -0.948037      3.929108
  H      -6.866620     -1.114159      3.628743
  H      -7.045145      0.644665      3.810494
  H      -6.800989      2.522232     -0.153166
  H      -5.063734     -1.154398     -2.311046
  H      -4.390336     -3.454494     -1.594400
  H      -4.631017     -4.133201      0.786745
  H      -5.516990     -2.540087      2.460018
  H      -4.531157      6.172275      6.334594
  H      -3.001736      6.774687      7.008245
  H      -2.578855      8.113601      4.986055
  H      -4.173481      8.489793      5.674323
  H      -4.068352      8.290411      3.118794
  H      -3.638157      6.595593      3.318891
  H      -8.321840      7.422125      5.653612
  H      -9.433685      5.588978      1.611329
  H      -8.159003      4.904095     -0.425595
  H      -5.694640      5.206231     -0.511381
  H      -4.488299      6.172137      1.408853
  H      -6.084652      2.480865      8.103381
  H      -6.372618      2.408232      6.350706
  H      -6.439472      4.948928      8.054465
  H      -6.568759      4.902796      6.289205
  H      -8.529102      3.447444      8.164466
  H      -8.778846      5.069719      7.547500
  H      -8.126952      2.702154      3.010824
  H     -12.639854      2.204773      3.716934
  H     -14.165898      2.589808      5.662245
  H     -13.253362      3.422323      7.825293
  H     -10.838473      3.881468      8.069342
  N      -2.806028      3.857920      3.177994
  N      -2.358792      4.002516      2.142774
97
Coordinates from ORCA-job orca E -6257.878552442310
  N      -3.220470      1.641717      4.650400
  Mo     -3.671444      3.520152      5.057469
  N      -4.531378      3.287876      6.881165
  C      -3.625725      3.216229      8.059820
  C      -2.358556      2.430212      7.655669
  N      -1.780818      3.005038      6.381823
  C      -1.003176      1.992326      5.583456
  C      -1.957250      0.955745      4.923903
  C      -0.990259      4.260036      6.643241
  C      -1.342222      5.311974      5.551168
  N      -2.813394      5.348856      5.431148
  H      -1.482428      0.570925      4.002329
  H      -2.108874      0.083299      5.588081
  H      -0.479270      2.548455      4.798655
  H      -0.247162      1.498914      6.216672
  H      -0.919462      6.295081      5.822579
  H      -0.884026      5.008121      4.593821
  H      -1.303533      4.652093      7.620477
  H       0.088324      4.035994      6.688277
  H      -4.100661      2.697649      8.913178
  H      -3.343265      4.224822      8.426958
  H      -2.648101      1.393119      7.440858
  H      -1.597178      2.426318      8.455191
  C      -4.250131      1.208023      3.705479
  C      -5.041183     -0.039375      4.121132
  C      -6.397238     -0.138519      3.393602
  C      -6.290443      0.069111      1.909512
  N      -6.660146      1.266525      1.456483
  C      -6.517848      1.499560      0.127458
  N      -6.044284      0.680016     -0.793191
  C      -5.669210     -0.561008     -0.355697
  C      -5.155519     -1.498012     -1.285936
  C      -4.773879     -2.757518     -0.866700
  C      -4.896907     -3.129919      0.490209
  C      -5.393729     -2.234906      1.419630
  C      -5.784275     -0.931478      1.021900
  C      -3.484242      6.487972      6.076380
  C      -3.561129      7.725249      5.163608
  C      -4.184357      7.428469      3.799897
  C      -5.654631      7.090676      3.805036
  N      -6.385338      7.464078      4.855090
  C      -7.723225      7.229636      4.807504
  N      -8.418235      6.698396      3.829001
  C      -7.694214      6.299123      2.732667
  C      -8.373445      5.706902      1.645314
  C      -7.671929      5.289528      0.530021
  C      -6.273031      5.451664      0.462977
  C      -5.583545      6.025643      1.512756
  C      -6.275044      6.461803      2.672209
  C      -5.959582      3.068858      7.154483
  C      -6.782616      4.363287      7.185968
  C      -8.289929      4.141476      7.284356
  C      -8.932793      3.575843      6.039144
  N      -8.173037      3.367504      4.972413
  C      -8.766806      2.880840      3.846432
  N     -10.041764      2.591351      3.676586
  C     -10.852898      2.806887      4.757478
  C     -12.236604      2.531391      4.642732
  C     -13.077004      2.740447      5.717671
  C     -12.569563      3.230250      6.944850
  C     -11.224684      3.506491      7.083633
  C     -10.337613      3.301942      5.997161
  H      -3.863218      1.093048      2.672088
  H      -4.977110      2.073692      3.626828
  H      -5.231532     -0.003430      5.204416
  H      -4.420186     -0.927683      3.926705
  H      -6.864932     -1.108908      3.615899
  H      -7.060944      0.648534      3.777763
  H      -6.829074      2.494029     -0.203376
  H      -5.076428     -1.191826     -2.328986
  H      -4.377686     -3.476073     -1.587961
  H      -4.598488     -4.132068      0.803155
  H      -5.491753     -2.532067      2.463407
  H      -4.505313      6.188701      6.350756
  H      -2.965944      6.771908      7.013312
  H      -2.545491      8.114193      4.989625
  H      -4.131572      8.506032      5.688022
  H      -4.049033      8.299054      3.133540
  H      -3.630017      6.601626      3.334290
  H      -8.289219      7.529147      5.697152
  H      -9.451105      5.580066      1.725384
  H      -8.200406      4.826271     -0.303019
  H      -5.735485      5.116461     -0.426058
  H      -4.503135      6.131882      1.451476
  H      -6.089696      2.525661      8.112251
  H      -6.378944      2.426361      6.362029
  H      -6.449950      4.989959      8.030884
  H      -6.563368      4.924685      6.265130
  H      -8.537384      3.490489      8.142294
  H      -8.787218      5.102777      7.501323
  H      -8.098160      2.702596      2.994501
  H     -12.605367      2.155820      3.686386
  H     -14.142464      2.528907      5.624830
  H     -13.248875      3.391070      7.784477
  H     -10.842879      3.887748      8.031916
  N      -2.808460      3.862691      3.169682
  N      -2.370974      4.005566      2.129888
97
Coordinates from ORCA-job orca E -6257.881697475020
  N      -3.220178      1.659659      4.619511
  Mo     -3.672736      3.526044      5.046449
  N      -4.527228      3.289399      6.865415
  C      -3.621640      3.219304      8.034668
  C      -2.360287      2.434276      7.628423
  N      -1.787072      3.008361      6.359349
  C      -1.017284      2.000889      5.557549
  C      -1.973395      0.965451      4.911964
  C      -0.995420      4.256261      6.620190
  C      -1.351658      5.307913      5.536273
  N      -2.815243      5.348048      5.426809
  H      -1.497134      0.559203      3.999648
  H      -2.139112      0.106127      5.590558
  H      -0.504530      2.558890      4.765157
  H      -0.252784      1.508786      6.183204
  H      -0.925770      6.289182      5.808678
  H      -0.901502      5.006560      4.574653
  H      -1.301882      4.645147      7.600696
  H       0.082415      4.029018      6.658323
  H      -4.093904      2.702418      8.889856
  H      -3.337186      4.227689      8.399204
  H      -2.649924      1.397466      7.413776
  H      -1.597042      2.430412      8.426312
  C      -4.243699      1.214726      3.681609
  C      -5.016105     -0.041212      4.104854
  C      -6.372740     -0.165233      3.380935
  C      -6.277280      0.039775      1.894689
  N      -6.669071      1.228044      1.435884
  C      -6.533938      1.458675      0.105277
  N      -6.046441      0.644560     -0.812107
  C      -5.648875     -0.587484     -0.368863
  C      -5.118902     -1.518452     -1.295400
  C      -4.714923     -2.768698     -0.870045
  C      -4.831056     -3.137986      0.488955
  C      -5.343144     -2.248686      1.414517
  C      -5.755807     -0.954197      1.010660
  C      -3.478491      6.475146      6.091580
  C      -3.563773      7.719288      5.191344
  C      -4.204606      7.425842      3.836433
  C      -5.674030      7.089899      3.866820
  N      -6.387529      7.484115      4.919332
  C      -7.725574      7.249319      4.895879
  N      -8.434786      6.696747      3.938533
  C      -7.727123      6.271952      2.842497
  C      -8.421176      5.651860      1.779516
  C      -7.733664      5.203403      0.668419
  C      -6.333665      5.360487      0.580922
  C      -5.631384      5.964143      1.604997
  C      -6.309146      6.433215      2.759346
  C      -5.952615      3.075787      7.137997
  C      -6.768495      4.374855      7.146839
  C      -8.277988      4.168177      7.234456
  C      -8.922169      3.602123      5.991095
  N      -8.162413      3.366366      4.930489
  C      -8.761671      2.875522      3.809617
  N     -10.040902      2.608723      3.638476
  C     -10.851620      2.853062      4.712993
  C     -12.239468      2.601739      4.597282
  C     -13.078002      2.838947      5.667180
  C     -12.564877      3.333780      6.889562
  C     -11.216021      3.587080      7.028718
  C     -10.330657      3.353416      5.947438
  H      -3.855597      1.100002      2.647952
  H      -4.977638      2.071693      3.597968
  H      -5.203356     -0.002316      5.188713
  H      -4.384454     -0.923100      3.914380
  H      -6.821661     -1.144449      3.607583
  H      -7.049893      0.610002      3.764619
  H      -6.864605      2.445528     -0.230599
  H      -5.045711     -1.215586     -2.340353
  H      -4.305872     -3.482276     -1.588567
  H      -4.515281     -4.132920      0.806682
  H      -5.436231     -2.543464      2.460018
  H      -4.496306      6.171624      6.373923
  H      -2.950708      6.747844      7.026565
  H      -2.549792      8.108413      5.007696
  H      -4.127192      8.498140      5.725832
  H      -4.079299      8.295992      3.168392
  H      -3.657061      6.599228      3.363185
  H      -8.276726      7.568416      5.787489
  H      -9.499034      5.528375      1.875863
  H      -8.273098      4.717047     -0.144913
  H      -5.805474      4.997756     -0.303259
  H      -4.550077      6.065532      1.528657
  H      -6.086054      2.546493      8.102671
  H      -6.371794      2.423092      6.353463
  H      -6.439518      5.008966      7.986796
  H      -6.536440      4.923694      6.222156
  H      -8.536944      3.525137      8.094185
  H      -8.767119      5.135410      7.443922
  H      -8.094492      2.671382      2.963581
  H     -12.612374      2.221346      3.644698
  H     -14.146686      2.645209      5.573979
  H     -13.242459      3.517028      7.725342
  H     -10.829895      3.972501      7.973349
  N      -2.828415      3.886036      3.155230
  N      -2.402611      4.036967      2.113003
97
Coordinates from ORCA-job orca E -6257.883838984187
  N      -3.225714      1.674325      4.594618
  Mo     -3.671277      3.532524      5.036133
  N      -4.522988      3.298860      6.849681
  C      -3.618388      3.230522      8.010913
  C      -2.364387      2.439336      7.605167
  N      -1.792774      3.007285      6.338018
  C      -1.034505      1.997798      5.536109
  C      -1.998798      0.966238      4.908326
  C      -0.993545      4.246350      6.593976
  C      -1.350674      5.297650      5.515062
  N      -2.808043      5.346241      5.418597
  H      -1.523242      0.532745      4.007916
  H      -2.183354      0.123677      5.604352
  H      -0.530077      2.552183      4.734926
  H      -0.263722      1.505424      6.155483
  H      -0.916497      6.276369      5.784995
  H      -0.910781      4.994119      4.549531
  H      -1.290511      4.636686      7.576786
  H       0.083427      4.011461      6.624763
  H      -4.091019      2.719569      8.869686
  H      -3.327647      4.239472      8.369757
  H      -2.659455      1.403067      7.394472
  H      -1.598850      2.434172      8.401306
  C      -4.245867      1.220999      3.664368
  C      -5.006307     -0.038773      4.096023
  C      -6.361071     -0.180678      3.372612
  C      -6.268788      0.020650      1.885249
  N      -6.682034      1.199845      1.421788
  C      -6.553410      1.428176      0.090115
  N      -6.052314      0.619854     -0.824829
  C      -5.632492     -0.603588     -0.377016
  C      -5.088047     -1.528612     -1.300677
  C      -4.662306     -2.770212     -0.870601
  C      -4.770578     -3.136825      0.490103
  C      -5.296798     -2.253197      1.412815
  C      -5.731581     -0.967228      1.004180
  C      -3.461010      6.463349      6.102181
  C      -3.555635      7.715054      5.213765
  C      -4.219513      7.428608      3.868094
  C      -5.688123      7.093447      3.926641
  N      -6.384113      7.509854      4.982184
  C      -7.722059      7.274295      4.986168
  N      -8.446245      6.699280      4.052827
  C      -7.756704      6.251457      2.954685
  C      -8.467511      5.607562      1.916567
  C      -7.797214      5.133162      0.806032
  C      -6.398333      5.287977      0.693431
  C      -5.680559      5.916321      1.691402
  C      -6.340295      6.411844      2.844930
  C      -5.947411      3.094614      7.117926
  C      -6.756484      4.397745      7.097516
  C      -8.267354      4.202169      7.179968
  C      -8.909433      3.619732      5.943526
  N      -8.145259      3.347973      4.895969
  C      -8.744465      2.840331      3.782808
  N     -10.026497      2.588068      3.607971
  C     -10.841296      2.867111      4.669788
  C     -12.232048      2.630367      4.550209
  C     -13.073766      2.901132      5.608439
  C     -12.561350      3.416482      6.822216
  C     -11.209845      3.656840      6.964462
  C     -10.321106      3.388698      5.895105
  H      -3.856721      1.102043      2.631557
  H      -4.982287      2.071637      3.575077
  H      -5.194187      0.005662      5.179620
  H      -4.367592     -0.916692      3.911669
  H      -6.797204     -1.164835      3.602162
  H      -7.047742      0.587047      3.754247
  H      -6.903666      2.407633     -0.249222
  H      -5.021530     -1.228530     -2.347115
  H      -4.242293     -3.479033     -1.586920
  H      -4.437778     -4.125134      0.811397
  H      -5.384241     -2.545850      2.459617
  H      -4.475701      6.157200      6.393770
  H      -2.922113      6.725634      7.034056
  H      -2.543303      8.103386      5.017975
  H      -4.109357      8.491869      5.761371
  H      -4.106161      8.301370      3.201097
  H      -3.680767      6.603695      3.382378
  H      -8.258090      7.615233      5.879403
  H      -9.544156      5.486424      2.032154
  H      -8.349345      4.627888      0.012795
  H      -5.883289      4.904237     -0.189360
  H      -4.600941      6.016668      1.595145
  H      -6.087465      2.583627      8.091320
  H      -6.365315      2.428843      6.343408
  H      -6.429135      5.046312      7.927184
  H      -6.515415      4.927679      6.163740
  H      -8.534801      3.574052      8.048620
  H      -8.751283      5.175551      7.371599
  H      -8.074917      2.608921      2.947023
  H     -12.604191      2.233334      3.604538
  H     -14.144656      2.717972      5.512465
  H     -13.241229      3.626111      7.648934
  H     -10.824363      4.057917      7.902365
  N      -2.841115      3.899421      3.143354
  N      -2.423798      4.052826      2.098658
97
Coordinates from ORCA-job orca E -6257.885356901900
  N      -3.222032      1.684624      4.568603
  Mo     -3.667100      3.534602      5.024177
  N      -4.515717      3.299754      6.831577
  C      -3.612341      3.237263      7.985751
  C      -2.362009      2.445237      7.581763
  N      -1.793725      3.008405      6.315698
  C      -1.042731      1.998934      5.513970
  C      -2.011214      0.968525      4.901733
  C      -0.991278      4.241451      6.567484
  C      -1.353305      5.291841      5.494243
  N      -2.805096      5.342992      5.409382
  H      -1.535522      0.510520      4.012955
  H      -2.210160      0.142073      5.614137
  H      -0.546903      2.551223      4.704986
  H      -0.265523      1.508527      6.128063
  H      -0.914822      6.269210      5.762826
  H      -0.921293      4.988947      4.524985
  H      -1.279505      4.631698      7.552969
  H       0.085237      4.003105      6.590479
  H      -4.083228      2.730958      8.848248
  H      -3.319628      4.247876      8.338457
  H      -2.657962      1.408323      7.376270
  H      -1.594871      2.442781      8.376620
  C      -4.238344      1.220310      3.647648
  C      -4.982046     -0.046103      4.088639
  C      -6.336713     -0.209656      3.369367
  C      -6.251419     -0.008078      1.881062
  N      -6.684319      1.162962      1.415471
  C      -6.561219      1.391599      0.083194
  N      -6.047452      0.591098     -0.830965
  C      -5.607628     -0.624656     -0.381296
  C      -5.049084     -1.541846     -1.303846
  C      -4.604381     -2.775977     -0.871895
  C      -4.707007     -3.142771      0.489460
  C      -5.246197     -2.266417      1.411179
  C      -5.700028     -0.987933      1.000675
  C      -3.452428      6.447962      6.111217
  C      -3.555558      7.709041      5.237451
  C      -4.239913      7.433187      3.899760
  C      -5.707511      7.099525      3.982933
  N      -6.387443      7.533541      5.041074
  C      -7.724700      7.295663      5.069594
  N      -8.461995      6.700505      4.158027
  C      -7.789011      6.235997      3.057544
  C      -8.513981      5.571959      2.041439
  C      -7.858925      5.077682      0.931246
  C      -6.461417      5.231956      0.796701
  C      -5.730634      5.881398      1.771400
  C      -6.374576      6.397745      2.924096
  C      -5.938665      3.098594      7.095574
  C      -6.746267      4.401874      7.046135
  C      -8.258393      4.214398      7.127858
  C      -8.906527      3.623631      5.898719
  N      -8.145326      3.316339      4.858682
  C      -8.753218      2.805436      3.751646
  N     -10.040340      2.581470      3.576190
  C     -10.851737      2.896733      4.630646
  C     -12.247359      2.693620      4.509324
  C     -13.085252      3.001832      5.560419
  C     -12.564194      3.522749      6.768077
  C     -11.207948      3.731613      6.911338
  C     -10.322958      3.424950      5.849144
  H      -3.849310      1.098772      2.614650
  H      -4.981711      2.062048      3.555178
  H      -5.167682      0.002885      5.172567
  H      -4.334216     -0.918233      3.907908
  H      -6.756534     -1.200870      3.600485
  H      -7.034116      0.547130      3.753010
  H      -6.928932      2.364303     -0.257522
  H      -4.987448     -1.242132     -2.351007
  H      -4.173747     -3.478820     -1.587418
  H      -4.359737     -4.125360      0.811978
  H      -5.329416     -2.559072      2.458667
  H      -4.464394      6.136973      6.407447
  H      -2.906658      6.699890      7.042264
  H      -2.544961      8.097344      5.032256
  H      -4.100574      8.482123      5.798929
  H      -4.136829      8.310206      3.236701
  H      -3.709877      6.610770      3.400632
  H      -8.246441      7.652998      5.964472
  H      -9.588787      5.450779      2.174200
  H      -8.421581      4.555501      0.156249
  H      -5.956951      4.830341     -0.084035
  H      -4.652140      5.981207      1.657997
  H      -6.082789      2.606466      8.077936
  H      -6.353066      2.417655      6.332235
  H      -6.420000      5.065784      7.864040
  H      -6.499813      4.912928      6.102907
  H      -8.529537      3.596336      8.002662
  H      -8.737060      5.192113      7.310050
  H      -8.086973      2.546317      2.921501
  H     -12.626167      2.291673      3.568339
  H     -14.159768      2.844738      5.462993
  H     -13.241053      3.762307      7.589203
  H     -10.815599      4.137894      7.844200
  N      -2.852726      3.913566      3.130394
  N      -2.444756      4.072713      2.083217
97
Coordinates from ORCA-job orca E -6257.886290448156
  N      -3.226954      1.694414      4.548954
  Mo     -3.665365      3.539163      5.016092
  N      -4.511992      3.306625      6.817362
  C      -3.610176      3.249010      7.965711
  C      -2.364522      2.452398      7.564595
  N      -1.797603      3.007782      6.298355
  C      -1.056344      1.994161      5.498319
  C      -2.031686      0.968909      4.897734
  C      -0.987866      4.233219      6.544304
  C      -1.351130      5.282923      5.475108
  N      -2.797817      5.340824      5.400687
  H      -1.557393      0.490023      4.018922
  H      -2.245046      0.156246      5.623083
  H      -0.564087      2.542505      4.683716
  H      -0.276631      1.502055      6.109242
  H      -0.905511      6.258196      5.741110
  H      -0.927265      4.978341      4.502919
  H      -1.266343      4.625748      7.531701
  H       0.087651      3.988215      6.560237
  H      -4.080891      2.749078      8.832185
  H      -3.313392      4.261111      8.311564
  H      -2.664051      1.415173      7.365605
  H      -1.595627      2.451620      8.358034
  C      -4.242176      1.223993      3.637304
  C      -4.974212     -0.046266      4.086635
  C      -6.328164     -0.225933      3.370259
  C      -6.246101     -0.026082      1.881428
  N      -6.694996      1.137939      1.413495
  C      -6.575994      1.365953      0.080745
  N      -6.051300      0.571192     -0.832290
  C      -5.595476     -0.638372     -0.380464
  C      -5.026044     -1.550236     -1.301667
  C      -4.566177     -2.778444     -0.867678
  C      -4.663572     -3.144415      0.494455
  C      -5.212896     -2.272892      1.415019
  C      -5.682670     -1.000525      1.002289
  C      -3.437141      6.436839      6.117590
  C      -3.541606      7.707592      5.257995
  C      -4.241658      7.448018      3.924803
  C      -5.709250      7.118929      4.024006
  N      -6.377143      7.565443      5.084180
  C      -7.713389      7.326152      5.130923
  N      -8.460007      6.716981      4.235176
  C      -7.799997      6.242694      3.131678
  C      -8.536284      5.568582      2.129666
  C      -7.892543      5.060410      1.019108
  C      -6.495601      5.210958      0.869717
  C      -5.755120      5.873410      1.828242
  C      -6.387351      6.404641      2.980826
  C      -5.933985      3.108621      7.075389
  C      -6.741940      4.409785      6.993673
  C      -8.254121      4.224855      7.080920
  C      -8.906548      3.615126      5.863509
  N      -8.146333      3.271957      4.834568
  C      -8.759096      2.744868      3.737529
  N     -10.049310      2.533980      3.563319
  C     -10.859541      2.883376      4.607724
  C     -12.258520      2.694916      4.487245
  C     -13.095225      3.038250      5.528025
  C     -12.569665      3.580562      6.724219
  C     -11.210147      3.775800      6.866288
  C     -10.326359      3.433643      5.814243
  H      -3.854824      1.099280      2.603904
  H      -4.990172      2.059561      3.542919
  H      -5.158985      0.007397      5.170564
  H      -4.319725     -0.914171      3.909724
  H      -6.736755     -1.221361      3.603483
  H      -7.032764      0.523850      3.754482
  H      -6.957897      2.333135     -0.261177
  H      -4.968620     -1.251409     -2.349438
  H      -4.127480     -3.477372     -1.582144
  H      -4.304398     -4.122525      0.818289
  H      -5.292103     -2.564671      2.463153
  H      -4.448328      6.124744      6.415659
  H      -2.886443      6.677468      7.049015
  H      -2.530706      8.092593      5.047770
  H      -4.077377      8.478008      5.832067
  H      -4.143905      8.331459      3.269427
  H      -3.720455      6.628656      3.411571
  H      -8.224544      7.695538      6.026935
  H      -9.610341      5.449985      2.274078
  H      -8.463235      4.528254      0.256587
  H      -5.998753      4.795863     -0.009383
  H      -4.677524      5.971248      1.702616
  H      -6.083227      2.637204      8.067006
  H      -6.343401      2.410966      6.324313
  H      -6.415455      5.093773      7.795047
  H      -6.494360      4.897017      6.037499
  H      -8.523844      3.620268      7.966145
  H      -8.731637      5.205414      7.248852
  H      -8.093958      2.462415      2.914359
  H     -12.640765      2.275805      3.555259
  H     -14.172404      2.892627      5.431072
  H     -13.245534      3.847743      7.537237
  H     -10.814236      4.198545      7.790156
  N      -2.865777      3.924907      3.121197
  N      -2.466552      4.087822      2.071715
97
Coordinates from ORCA-job orca E -6257.886810415264
  N      -3.224968      1.701230      4.532358
  Mo     -3.661498      3.541519      5.007558
  N      -4.508965      3.310633      6.802782
  C      -3.609681      3.258951      7.948315
  C      -2.365718      2.461018      7.552274
  N      -1.799551      3.009236      6.285147
  C      -1.063148      1.992034      5.489281
  C      -2.041810      0.969760      4.896239
  C      -0.985330      4.229787      6.526440
  C      -1.349500      5.277609      5.459041
  N      -2.792585      5.339165      5.390763
  H      -1.566846      0.474605      4.026393
  H      -2.266711      0.168343      5.631208
  H      -0.571914      2.536363      4.670795
  H      -0.283113      1.499934      6.100316
  H      -0.899463      6.251742      5.722494
  H      -0.930319      4.971338      4.485254
  H      -1.257058      4.624695      7.514872
  H       0.089309      3.980346      6.538060
  H      -4.080381      2.763784      8.817616
  H      -3.312294      4.272773      8.288658
  H      -2.665322      1.422576      7.360440
  H      -1.596431      2.464893      8.345457
  C      -4.237781      1.223484      3.628325
  C      -4.958643     -0.050732      4.084357
  C      -6.310957     -0.245885      3.368879
  C      -6.230783     -0.045207      1.879628
  N      -6.690486      1.114285      1.410577
  C      -6.574547      1.343324      0.077685
  N      -6.043756      0.553229     -0.835291
  C      -5.577203     -0.652287     -0.382846
  C      -5.002167     -1.559730     -1.304192
  C      -4.532646     -2.784240     -0.869991
  C      -4.625228     -3.150500      0.492527
  C      -5.179588     -2.282997      1.413433
  C      -5.659724     -1.014694      1.000392
  C      -3.427136      6.428948      6.117647
  C      -3.526872      7.707066      5.268074
  C      -4.240538      7.459431      3.939606
  C      -5.709575      7.142087      4.055554
  N      -6.364275      7.611846      5.113901
  C      -7.700721      7.376363      5.181402
  N      -8.458355      6.746690      4.308878
  C      -7.812361      6.251441      3.206294
  C      -8.561124      5.557667      2.227237
  C      -7.932066      5.029171      1.118334
  C      -6.537831      5.178623      0.947223
  C      -5.784975      5.859587      1.882502
  C      -6.401561      6.411277      3.033556
  C      -5.929805      3.109825      7.056950
  C      -6.742903      4.405677      6.947935
  C      -8.254872      4.219350      7.040232
  C      -8.913986      3.602210      5.830731
  N      -8.158515      3.236281      4.805757
  C      -8.779514      2.709105      3.713394
  N     -10.072546      2.515828      3.541378
  C     -10.877629      2.887436      4.582628
  C     -12.279201      2.720080      4.463657
  C     -13.110817      3.088140      5.500530
  C     -12.577368      3.635011      6.690928
  C     -11.215178      3.810033      6.831200
  C     -10.336526      3.442271      5.783079
  H      -3.850903      1.095646      2.594889
  H      -4.990659      2.052991      3.531985
  H      -5.142852      0.006330      5.168282
  H      -4.297393     -0.914283      3.910569
  H      -6.707991     -1.246094      3.602267
  H      -7.023877      0.495335      3.754055
  H      -6.966987      2.306701     -0.264613
  H      -4.948572     -1.260842     -2.352371
  H      -4.090206     -3.480034     -1.584576
  H      -4.258576     -4.125742      0.816218
  H      -5.255191     -2.574973      2.462011
  H      -4.439414      6.117858      6.413129
  H      -2.876554      6.660192      7.051794
  H      -2.514346      8.085300      5.053194
  H      -4.052457      8.478632      5.850262
  H      -4.143071      8.345362      3.287170
  H      -3.730832      6.637934      3.418168
  H      -8.200312      7.766431      6.075177
  H      -9.633010      5.440930      2.388258
  H      -8.512323      4.481501      0.374288
  H      -6.052323      4.747331      0.070453
  H      -4.709955      5.956831      1.739609
  H      -6.080948      2.657227      8.056886
  H      -6.333564      2.395557      6.318186
  H      -6.418358      5.106400      7.735316
  H      -6.495596      4.873218      5.981763
  H      -8.520264      3.620212      7.930409
  H      -8.732784      5.200410      7.203503
  H      -8.118644      2.412495      2.891569
  H     -12.667539      2.297333      3.535924
  H     -14.190003      2.959254      5.404536
  H     -13.249302      3.922179      7.500727
  H     -10.812934      4.236925      7.750364
  N      -2.872056      3.933224      3.112080
  N      -2.481334      4.100481      2.060258
97
Coordinates from ORCA-job orca E -6257.887153447745
  N      -3.227965      1.707577      4.514572
  Mo     -3.659838      3.543631      5.001206
  N      -4.505744      3.314044      6.789572
  C      -3.608355      3.266964      7.931643
  C      -2.366778      2.467242      7.539544
  N      -1.802416      3.008078      6.270973
  C      -1.073242      1.985959      5.478797
  C      -2.056560      0.969813      4.890361
  C      -0.982165      4.222583      6.506520
  C      -1.348410      5.270056      5.443189
  N      -2.787365      5.336034      5.382954
  H      -1.581885      0.461012      4.027965
  H      -2.292675      0.177789      5.632579
  H      -0.579905      2.526000      4.658228
  H      -0.295465      1.491027      6.090782
  H      -0.893228      6.242444      5.705205
  H      -0.935339      4.964023      4.466750
  H      -1.244120      4.619290      7.496971
  H       0.091258      3.967746      6.511512
  H      -4.078776      2.776998      8.804054
  H      -3.309159      4.282233      8.266401
  H      -2.666916      1.427533      7.355068
  H      -1.596100      2.475435      8.331522
  C      -4.240696      1.224048      3.620514
  C      -4.949183     -0.055035      4.083185
  C      -6.300480     -0.267638      3.371025
  C      -6.223661     -0.066052      1.881821
  N      -6.695129      1.088276      1.411730
  C      -6.581462      1.316752      0.078555
  N      -6.043032      0.531056     -0.833925
  C      -5.565535     -0.669784     -0.380440
  C      -4.982758     -1.573214     -1.301146
  C      -4.501995     -2.793381     -0.866154
  C      -4.590190     -3.158703      0.496773
  C      -5.151628     -2.294627      1.417237
  C      -5.643823     -1.031148      1.003077
  C      -3.416399      6.417288      6.123056
  C      -3.515699      7.706571      5.290327
  C      -4.241486      7.481793      3.964073
  C      -5.710239      7.167729      4.090109
  N      -6.355701      7.642755      5.150955
  C      -7.690563      7.404822      5.231847
  N      -8.454947      6.766954      4.369362
  C      -7.819028      6.270211      3.262633
  C      -8.576552      5.574490      2.290525
  C      -7.956083      5.041521      1.179258
  C      -6.561631      5.187606      0.998801
  C      -5.801537      5.873317      1.925120
  C      -6.409701      6.431228      3.077755
  C      -5.926288      3.116272      7.037243
  C      -6.739532      4.408069      6.891238
  C      -8.250782      4.224158      6.997094
  C      -8.917995      3.586212      5.803044
  N      -8.166588      3.181685      4.789946
  C      -8.794746      2.637932      3.709040
  N     -10.090521      2.457179      3.540661
  C     -10.891343      2.865682      4.571558
  C     -12.295800      2.712850      4.455769
  C     -13.123473      3.118821      5.481732
  C     -12.583059      3.689945      6.657826
  C     -11.217940      3.851403      6.794657
  C     -10.343354      3.445230      5.757261
  H      -3.857399      1.094788      2.585601
  H      -5.000440      2.046352      3.525697
  H      -5.131593      0.005221      5.167344
  H      -4.280406     -0.913191      3.911042
  H      -6.684636     -1.272757      3.604921
  H      -7.021640      0.464295      3.758503
  H      -6.982715      2.275845     -0.264516
  H      -4.932245     -1.274860     -2.349523
  H      -4.053788     -3.486486     -1.580257
  H      -4.214455     -4.130523      0.820922
  H      -5.223188     -2.585599      2.466270
  H      -4.429058      6.104621      6.416461
  H      -2.864750      6.636822      7.059683
  H      -2.502414      8.081809      5.074230
  H      -4.033361      8.473325      5.885329
  H      -4.148646      8.378096      3.325686
  H      -3.739097      6.667562      3.425065
  H      -8.182127      7.800651      6.127309
  H      -9.648002      5.459393      2.459380
  H      -8.542410      4.490104      0.441953
  H      -6.081194      4.749306      0.122414
  H      -4.726664      5.969349      1.774182
  H      -6.083756      2.688844      8.047125
  H      -6.324947      2.383085      6.314123
  H      -6.411369      5.132458      7.655205
  H      -6.495150      4.844025      5.909227
  H      -8.509816      3.639618      7.899286
  H      -8.727563      5.207476      7.146862
  H      -8.136699      2.315360      2.894842
  H     -12.689610      2.270645      3.539214
  H     -14.204918      3.001435      5.387905
  H     -13.252055      4.006661      7.459154
  H     -10.810089      4.296703      7.702760
  N      -2.887311      3.944711      3.103847
  N      -2.508973      4.119145      2.048836
97
Coordinates from ORCA-job orca E -6257.887308777332
  N      -3.229847      1.714434      4.500264
  Mo     -3.658445      3.547973      4.994686
  N      -4.506265      3.320958      6.778158
  C      -3.610906      3.274135      7.920289
  C      -2.370805      2.472866      7.531335
  N      -1.806347      3.008744      6.261421
  C      -1.080860      1.981922      5.473194
  C      -2.067689      0.970237      4.886664
  C      -0.980624      4.219331      6.494055
  C      -1.345574      5.266638      5.431679
  N      -2.782811      5.337188      5.374697
  H      -1.592620      0.451936      4.030087
  H      -2.313263      0.184632      5.632712
  H      -0.584063      2.517493      4.651825
  H      -0.306574      1.484891      6.087756
  H      -0.885917      6.237533      5.692110
  H      -0.935694      4.959227      4.454280
  H      -1.236728      4.617935      7.485375
  H       0.091533      3.959431      6.496403
  H      -4.082632      2.786463      8.793248
  H      -3.310571      4.289566      8.253814
  H      -2.670940      1.432123      7.351840
  H      -1.599608      2.484078      8.322950
  C      -4.243098      1.226461      3.612585
  C      -4.943732     -0.055414      4.079298
  C      -6.291629     -0.280709      3.364618
  C      -6.212599     -0.079957      1.875075
  N      -6.688701      1.072183      1.402913
  C      -6.575001      1.300549      0.069676
  N      -6.033999      0.515761     -0.842077
  C      -5.552076     -0.683207     -0.386925
  C      -4.968089     -1.585978     -1.307174
  C      -4.483279     -2.804440     -0.871059
  C      -4.567902     -3.168105      0.492701
  C      -5.130503     -2.304555      1.412936
  C      -5.628141     -1.043413      0.997419
  C      -3.407251      6.415433      6.121819
  C      -3.497712      7.710333      5.296752
  C      -4.234175      7.495945      3.974446
  C      -5.705193      7.197280      4.114104
  N      -6.339303      7.701448      5.168667
  C      -7.674769      7.471466      5.268527
  N      -8.449446      6.812341      4.431401
  C      -7.825293      6.287364      3.330274
  C      -8.593764      5.568195      2.384493
  C      -7.986337      5.008699      1.278890
  C      -6.594341      5.150758      1.077426
  C      -5.822956      5.857019      1.978090
  C      -6.417162      6.441677      3.125300
  C      -5.926918      3.124156      7.023216
  C      -6.741845      4.411508      6.851663
  C      -8.252385      4.226142      6.962286
  C      -8.921922      3.579720      5.774971
  N      -8.171942      3.156984      4.768415
  C      -8.803057      2.607544      3.692365
  N     -10.099406      2.433475      3.524999
  C     -10.898478      2.857994      4.550699
  C     -12.303458      2.710656      4.436569
  C     -13.129461      3.133978      5.456757
  C     -12.586729      3.717753      6.624999
  C     -11.221018      3.873895      6.759994
  C     -10.348167      3.449177      5.728833
  H      -3.862071      1.094830      2.576828
  H      -5.006026      2.044514      3.518323
  H      -5.127226      0.006892      5.163166
  H      -4.268967     -0.909564      3.910193
  H      -6.666604     -1.289237      3.598801
  H      -7.020751      0.444253      3.750167
  H      -6.980437      2.258041     -0.274657
  H      -4.920042     -1.288829     -2.356258
  H      -4.034868     -3.497311     -1.584816
  H      -4.188660     -4.138417      0.817531
  H      -5.199398     -2.594459      2.462679
  H      -4.422309      6.106268      6.411007
  H      -2.857928      6.626280      7.061889
  H      -2.481985      8.076794      5.077065
  H      -4.005172      8.480089      5.896731
  H      -4.138315      8.393491      3.337976
  H      -3.743505      6.678188      3.430087
  H      -8.156775      7.893820      6.157408
  H      -9.663046      5.457257      2.569598
  H      -8.580973      4.439397      0.562506
  H      -6.124298      4.691824      0.206105
  H      -4.750552      5.950055      1.810634
  H      -6.087633      2.715711      8.040272
  H      -6.322731      2.376811      6.312908
  H      -6.414867      5.150338      7.601260
  H      -6.497349      4.827275      5.861250
  H      -8.506644      3.646221      7.868476
  H      -8.730921      5.209083      7.107337
  H      -8.146133      2.276224      2.880854
  H     -12.698986      2.258743      3.525923
  H     -14.211470      3.020716      5.364309
  H     -13.254426      4.048465      7.421556
  H     -10.811315      4.328766      7.662089
  N      -2.894893      3.953763      3.094870
  N      -2.528421      4.133932      2.036741
97
Coordinates from ORCA-job orca E -6257.887454862754
  N      -3.228190      1.715062      4.486748
  Mo     -3.657159      3.546301      4.991308
  N      -4.504255      3.318197      6.770947
  C      -3.609662      3.268741      7.913561
  C      -2.368999      2.470676      7.524864
  N      -1.806958      3.005875      6.253622
  C      -1.082151      1.976383      5.468225
  C      -2.069299      0.968684      4.877251
  C      -0.979100      4.214994      6.485357
  C      -1.345493      5.263833      5.426176
  N      -2.782047      5.335054      5.370387
  H      -1.592429      0.449432      4.022180
  H      -2.318973      0.183029      5.621700
  H      -0.578724      2.509750      4.649579
  H      -0.313791      1.476680      6.087554
  H      -0.884874      6.233915      5.688203
  H      -0.936448      4.959262      4.447471
  H      -1.230096      4.612526      7.478540
  H       0.092344      3.952910      6.484623
  H      -4.081578      2.778973      8.785048
  H      -3.310837      4.283620      8.249901
  H      -2.665177      1.428213      7.347981
  H      -1.596728      2.485954      8.315379
  C      -4.243596      1.221852      3.607035
  C      -4.934017     -0.064643      4.077012
  C      -6.278989     -0.305176      3.362293
  C      -6.198564     -0.101516      1.873189
  N      -6.676644      1.049467      1.399924
  C      -6.560548      1.277238      0.066944
  N      -6.017881      0.492536     -0.844003
  C      -5.534873     -0.705274     -0.387709
  C      -4.950085     -1.608260     -1.307029
  C      -4.463945     -2.825868     -0.870145
  C      -4.547510     -3.187605      0.493866
  C      -5.110886     -2.323631      1.413359
  C      -5.610893     -1.064043      0.996703
  C      -3.405686      6.410605      6.122010
  C      -3.493048      7.712053      5.306274
  C      -4.238424      7.515140      3.985409
  C      -5.711478      7.227658      4.130473
  N      -6.338974      7.747680      5.180912
  C      -7.675616      7.526004      5.288808
  N      -8.457308      6.858966      4.463310
  C      -7.839702      6.319181      3.365917
  C      -8.615301      5.591158      2.432320
  C      -8.015404      5.019034      1.329640
  C      -6.623550      5.155810      1.118750
  C      -5.844525      5.867159      2.008799
  C      -6.431079      6.465520      3.153019
  C      -5.924696      3.121748      7.016317
  C      -6.740061      4.405709      6.824430
  C      -8.250021      4.220241      6.940826
  C      -8.924104      3.573189      5.757249
  N      -8.177561      3.137559      4.753235
  C      -8.813503      2.589941      3.679233
  N     -10.110623      2.424087      3.514235
  C     -10.905926      2.860053      4.538765
  C     -12.311394      2.720378      4.428181
  C     -13.133602      3.156881      5.446571
  C     -12.586416      3.747310      6.609007
  C     -11.220107      3.896157      6.740260
  C     -10.351157      3.456589      5.711553
  H      -3.868373      1.091076      2.568795
  H      -5.013777      2.033835      3.518242
  H      -5.115852     -0.001268      5.161194
  H      -4.252521     -0.913621      3.908052
  H      -6.641843     -1.318453      3.594674
  H      -7.017612      0.409567      3.748774
  H      -6.966612      2.233805     -0.279126
  H      -4.902417     -1.312165     -2.356276
  H      -4.015355     -3.519294     -1.583274
  H      -4.166849     -4.156924      0.819391
  H      -5.178344     -2.612284      2.463409
  H      -4.422103      6.101227      6.406697
  H      -2.859768      6.615136      7.065629
  H      -2.475904      8.073700      5.085032
  H      -3.992980      8.480785      5.913625
  H      -4.140902      8.419808      3.359080
  H      -3.756082      6.700597      3.429353
  H      -8.151718      7.961525      6.174189
  H      -9.684303      5.485117      2.624855
  H      -8.615550      4.443202      0.622627
  H      -6.159552      4.687806      0.249583
  H      -4.773147      5.957414      1.833322
  H      -6.087181      2.730754      8.039730
  H      -6.319741      2.362113      6.318654
  H      -6.412484      5.155036      7.561858
  H      -6.495845      4.804520      5.827629
  H      -8.498245      3.639122      7.847448
  H      -8.729521      5.202069      7.088891
  H      -8.158887      2.253235      2.867649
  H     -12.710451      2.263741      3.521613
  H     -14.216027      3.049389      5.356987
  H     -13.251226      4.088914      7.403888
  H     -10.806797      4.355922      7.638054
  N      -2.908335      3.962758      3.087145
  N      -2.559567      4.152958      2.024648
97
Coordinates from ORCA-job orca E -6257.887601535185
  N      -3.230670      1.721597      4.471901
  Mo     -3.655947      3.551978      4.986687
  N      -4.503829      3.324457      6.763590
  C      -3.610018      3.268881      7.908104
  C      -2.370340      2.470595      7.517695
  N      -1.809209      3.005829      6.244978
  C      -1.086471      1.972288      5.461455
  C      -2.076862      0.969260      4.868287
  C      -0.976306      4.212579      6.476898
  C      -1.341071      5.264751      5.420007
  N      -2.777984      5.339912      5.365747
  H      -1.599454      0.446628      4.015639
  H      -2.332881      0.185386      5.612141
  H      -0.576724      2.502024      4.644706
  H      -0.324079      1.469177      6.084733
  H      -0.877112      6.232922      5.683458
  H      -0.933955      4.961452      4.440032
  H      -1.222552      4.609233      7.471694
  H       0.094039      3.946245      6.473764
  H      -4.083546      2.777026      8.777406
  H      -3.310262      4.282223      8.248316
  H      -2.665657      1.427505      7.341648
  H      -1.596761      2.486421      8.306968
  C      -4.250525      1.224564      3.599123
  C      -4.932826     -0.065434      4.071747
  C      -6.273517     -0.319309      3.353505
  C      -6.190197     -0.117213      1.864339
  N      -6.669021      1.033139      1.388714
  C      -6.551976      1.258951      0.055773
  N      -6.010529      0.472008     -0.853960
  C      -5.527702     -0.725307     -0.395459
  C      -4.944771     -1.630587     -1.313617
  C      -4.457324     -2.847478     -0.874752
  C      -4.537575     -3.205476      0.490311
  C      -5.099563     -2.339283      1.408796
  C      -5.601614     -1.080961      0.989946
  C      -3.397670      6.414286      6.122851
  C      -3.479989      7.720899      5.314915
  C      -4.236306      7.536870      3.997827
  C      -5.710621      7.260660      4.154055
  N      -6.328286      7.804453      5.198239
  C      -7.664366      7.589881      5.321747
  N      -8.454367      6.906621      4.517714
  C      -7.847448      6.343485      3.426383
  C      -8.633035      5.597803      2.515351
  C      -8.044098      5.001822      1.419310
  C      -6.653371      5.131108      1.192345
  C      -5.864777      5.857934      2.060779
  C      -6.440238      6.482101      3.197751
  C      -5.925531      3.132237      7.008161
  C      -6.739401      4.412996      6.790482
  C      -8.248934      4.227813      6.910735
  C      -8.922016      3.567966      5.733618
  N      -8.173691      3.110541      4.740986
  C      -8.808237      2.550451      3.672453
  N     -10.105079      2.386852      3.505659
  C     -10.902152      2.843038      4.519559
  C     -12.307208      2.704135      4.407617
  C     -13.130954      3.161185      5.415238
  C     -12.585782      3.772764      6.567450
  C     -11.219877      3.921325      6.699668
  C     -10.349321      3.459556      5.682767
  H      -3.881494      1.093462      2.558562
  H      -5.024967      2.031580      3.515806
  H      -5.116523     -0.000664      5.155543
  H      -4.244676     -0.909639      3.905764
  H      -6.627120     -1.335625      3.586309
  H      -7.020590      0.388312      3.736688
  H      -6.956856      2.215312     -0.292564
  H      -4.899067     -1.336962     -2.363629
  H      -4.010280     -3.542835     -1.587039
  H      -4.155244     -4.173861      0.817519
  H      -5.164060     -2.625421      2.459678
  H      -4.415683      6.107464      6.404941
  H      -2.853000      6.611973      7.068659
  H      -2.461606      8.076134      5.089150
  H      -3.970653      8.490514      5.928578
  H      -4.138242      8.446199      3.378293
  H      -3.763443      6.723494      3.432432
  H      -8.132309      8.046613      6.200722
  H      -9.700105      5.497050      2.721325
  H      -8.651029      4.411105      0.730947
  H      -6.197603      4.643499      0.328892
  H      -4.794629      5.942565      1.872631
  H      -6.092104      2.761606      8.038253
  H      -6.320181      2.359560      6.324507
  H      -6.411552      5.175746      7.513254
  H      -6.494185      4.791287      5.786128
  H      -8.493678      3.652544      7.822216
  H      -8.730022      5.209520      7.052069
  H      -8.151776      2.200171      2.868465
  H     -12.704737      2.231391      3.508749
  H     -14.213093      3.053754      5.324985
  H     -13.251856      4.130818      7.353539
  H     -10.808112      4.397062      7.589685
  N      -2.918591      3.976434      3.078535
  N      -2.587579      4.175150      2.012015
97
Coordinates from ORCA-job orca E -6257.887801702634
  N      -3.235536      1.728590      4.453328
  Mo     -3.656413      3.559438      4.982674
  N      -4.504611      3.329049      6.758837
  C      -3.610608      3.260451      7.906467
  C      -2.371675      2.463336      7.509064
  N      -1.812028      3.004521      6.235677
  C      -1.089618      1.968554      5.450437
  C      -2.082282      0.970947      4.849151
  C      -0.974449      4.209743      6.472938
  C      -1.335923      5.269601      5.420919
  N      -2.774846      5.348901      5.365511
  H      -1.603838      0.452890      3.994566
  H      -2.340870      0.182663      5.586838
  H      -0.571018      2.497054      4.639267
  H      -0.335284      1.459988      6.078213
  H      -0.869677      6.235016      5.690303
  H      -0.928612      4.970915      4.439549
  H      -1.218286      4.601801      7.470178
  H       0.094904      3.939527      6.468230
  H      -4.086168      2.761538      8.770375
  H      -3.310097      4.270376      8.256059
  H      -2.665687      1.420510      7.328502
  H      -1.596109      2.476212      8.296283
  C      -4.263022      1.227604      3.588399
  C      -4.934739     -0.067586      4.063021
  C      -6.270055     -0.338280      3.340729
  C      -6.183036     -0.138067      1.851666
  N      -6.660840      1.011881      1.372172
  C      -6.538862      1.233762      0.039371
  N      -5.996221      0.442802     -0.867124
  C      -5.515950     -0.754030     -0.404670
  C      -4.933709     -1.663590     -1.319442
  C      -4.448634     -2.880150     -0.876681
  C      -4.529891     -3.232624      0.489389
  C      -5.091281     -2.362219      1.404708
  C      -5.592441     -1.104830      0.981624
  C      -3.390479      6.424633      6.125742
  C      -3.469292      7.735139      5.324305
  C      -4.234565      7.563795      4.010032
  C      -5.709157      7.293712      4.174640
  N      -6.319783      7.857692      5.212239
  C      -7.655913      7.652860      5.345276
  N      -8.452756      6.960226      4.556053
  C      -7.853052      6.373859      3.473484
  C      -8.647397      5.615999      2.579666
  C      -8.066416      4.996525      1.492788
  C      -6.675462      5.113724      1.257015
  C      -5.878569      5.850166      2.109532
  C      -6.445843      6.500334      3.236630
  C      -5.928316      3.142516      7.005718
  C      -6.739489      4.421202      6.766004
  C      -8.248894      4.237391      6.890197
  C      -8.920127      3.567113      5.717817
  N      -8.168699      3.094669      4.734106
  C      -8.800645      2.523180      3.670040
  N     -10.097136      2.358832      3.501529
  C     -10.897497      2.829656      4.506716
  C     -12.301986      2.688104      4.394128
  C     -13.128438      3.159566      5.393468
  C     -12.586730      3.789910      6.537017
  C     -11.221371      3.941574      6.669538
  C     -10.347910      3.463334      5.662287
  H      -3.904228      1.099244      2.544017
  H      -5.044662      2.028365      3.515656
  H      -5.120818     -0.001754      5.146392
  H      -4.238224     -0.905583      3.900465
  H      -6.612159     -1.358298      3.573725
  H      -7.027624      0.360261      3.719757
  H      -6.940614      2.189888     -0.313940
  H      -4.886810     -1.373643     -2.370219
  H      -4.002734     -3.579048     -1.586507
  H      -4.148986     -4.200339      0.820038
  H      -5.156389     -2.644918      2.456294
  H      -4.409824      6.120628      6.406507
  H      -2.845880      6.617314      7.072640
  H      -2.450328      8.085493      5.094078
  H      -3.952223      8.504931      5.943864
  H      -4.138545      8.480286      3.400550
  H      -3.767446      6.755543      3.433072
  H      -8.117959      8.126213      6.218280
  H      -9.714366      5.525173      2.792915
  H      -8.679613      4.396301      0.818169
  H      -6.226899      4.609111      0.399614
  H      -4.809502      5.927030      1.913267
  H      -6.097183      2.791626      8.041995
  H      -6.325324      2.358235      6.336665
  H      -6.409647      5.194970      7.475835
  H      -6.494508      4.782329      5.755180
  H      -8.490456      3.665175      7.804875
  H      -8.731043      5.218721      7.027659
  H      -8.141417      2.165260      2.870860
  H     -12.696971      2.201546      3.501571
  H     -14.210135      3.049198      5.303348
  H     -13.254927      4.159946      7.316082
  H     -10.812326      4.431789      7.552841
  N      -2.933858      3.998012      3.069629
  N      -2.627222      4.209064      1.997922
97
Coordinates from ORCA-job orca E -6257.887938948498
  N      -3.238359      1.733489      4.429933
  Mo     -3.656570      3.564215      4.975482
  N      -4.502885      3.328704      6.753296
  C      -3.606700      3.247959      7.901737
  C      -2.368871      2.453218      7.493897
  N      -1.813589      3.003299      6.219724
  C      -1.090563      1.968362      5.430137
  C      -2.085057      0.972343      4.826926
  C      -0.973254      4.207887      6.464005
  C      -1.333838      5.276452      5.418784
  N      -2.775102      5.358109      5.364609
  H      -1.605831      0.455131      3.972151
  H      -2.345028      0.182961      5.562396
  H      -0.570057      2.497825      4.621217
  H      -0.338450      1.458174      6.058508
  H      -0.866349      6.239086      5.695165
  H      -0.927322      4.983798      4.435091
  H      -1.216372      4.593196      7.464030
  H       0.095568      3.935578      6.456716
  H      -4.082108      2.741297      8.761018
  H      -3.305426      4.254623      8.259549
  H      -2.662351      1.411526      7.307116
  H      -1.589890      2.461788      8.277468
  C      -4.272529      1.223559      3.573893
  C      -4.927190     -0.078509      4.054062
  C      -6.257845     -0.371708      3.331913
  C      -6.173916     -0.171985      1.842924
  N      -6.658945      0.974865      1.362265
  C      -6.539704      1.193804      0.029279
  N      -5.995684      0.402825     -0.876222
  C      -5.508916     -0.790516     -0.412480
  C      -4.924672     -1.699754     -1.326009
  C      -4.431057     -2.912465     -0.881402
  C      -4.505834     -3.260837      0.485499
  C      -5.069691     -2.390915      1.399566
  C      -5.579620     -1.137600      0.974647
  C      -3.385801      6.432933      6.131781
  C      -3.468840      7.748705      5.339868
  C      -4.248664      7.592238      4.031776
  C      -5.721682      7.321209      4.209280
  N      -6.325372      7.898975      5.243768
  C      -7.660506      7.699443      5.386943
  N      -8.463481      7.000836      4.609015
  C      -7.871295      6.397595      3.532349
  C      -8.672755      5.629859      2.652961
  C      -8.098625      4.990530      1.574287
  C      -6.707744      5.096576      1.332158
  C      -5.904837      5.842857      2.169946
  C      -6.464742      6.514985      3.287916
  C      -5.928804      3.151082      7.004578
  C      -6.733279      4.429920      6.743454
  C      -8.243772      4.254988      6.867002
  C      -8.912623      3.572779      5.699541
  N      -8.157967      3.076133      4.730248
  C      -8.786861      2.491102      3.671218
  N     -10.083423      2.332413      3.496668
  C     -10.887351      2.828625      4.486781
  C     -12.291842      2.694567      4.367195
  C     -13.121178      3.192189      5.351230
  C     -12.582652      3.842646      6.485546
  C     -11.217227      3.987207      6.624820
  C     -10.340713      3.481265      5.633990
  H      -3.923828      1.098018      2.526004
  H      -5.063030      2.015448      3.511990
  H      -5.114677     -0.010374      5.137118
  H      -4.219663     -0.908089      3.895504
  H      -6.583344     -1.396780      3.565650
  H      -7.027455      0.314052      3.709815
  H      -6.945166      2.147093     -0.327092
  H      -4.882534     -1.412643     -2.377441
  H      -3.983357     -3.611086     -1.590356
  H      -4.117766     -4.225234      0.818139
  H      -5.129365     -2.671179      2.451755
  H      -4.404097      6.128676      6.416728
  H      -2.835621      6.620545      7.076581
  H      -2.451440      8.097933      5.100927
  H      -3.943213      8.515146      5.970079
  H      -4.160386      8.518488      3.436077
  H      -3.786816      6.793806      3.437814
  H      -8.117120      8.183878      6.256769
  H      -9.738714      5.546519      2.872215
  H      -8.716670      4.382033      0.911708
  H      -6.264310      4.575638      0.481255
  H      -4.836106      5.911582      1.967720
  H      -6.098765      2.820145      8.046986
  H      -6.330611      2.356684      6.350380
  H      -6.400041      5.212773      7.441902
  H      -6.485960      4.775811      5.727802
  H      -8.489813      3.691825      7.786555
  H      -8.721714      5.239359      6.994019
  H      -8.125261      2.114157      2.882800
  H     -12.684379      2.192615      3.481602
  H     -14.202908      3.086909      5.256226
  H     -13.253035      4.233837      7.252141
  H     -10.810689      4.493212      7.500838
  N      -2.947025      4.018066      3.059930
  N      -2.663258      4.239771      1.984242
97
Coordinates from ORCA-job orca E -6257.888061580985
  N      -3.257263      1.744067      4.404830
  Mo     -3.665992      3.574123      4.974094
  N      -4.506088      3.330743      6.756250
  C      -3.604154      3.234061      7.900868
  C      -2.371587      2.439700      7.475968
  N      -1.823549      3.001333      6.202103
  C      -1.104620      1.969405      5.401506
  C      -2.103559      0.977918      4.795983
  C      -0.977218      4.202074      6.455920
  C      -1.335097      5.281723      5.421158
  N      -2.777588      5.370861      5.370559
  H      -1.626790      0.464493      3.937559
  H      -2.362968      0.184653      5.527586
  H      -0.586293      2.503475      4.594576
  H      -0.351067      1.454773      6.024798
  H      -0.862668      6.239729      5.705269
  H      -0.931918      4.995081      4.434379
  H      -1.219021      4.578948      7.459347
  H       0.090285      3.924674      6.444889
  H      -4.077244      2.718185      8.755661
  H      -3.298481      4.235958      8.268536
  H      -2.669403      1.401104      7.279796
  H      -1.586106      2.438405      8.252863
  C      -4.299514      1.228810      3.557689
  C      -4.937229     -0.079953      4.041906
  C      -6.260942     -0.395212      3.316140
  C      -6.173437     -0.201829      1.826679
  N      -6.665580      0.939719      1.339973
  C      -6.543402      1.153294      0.006501
  N      -5.990281      0.361751     -0.894096
  C      -5.496749     -0.826578     -0.424215
  C      -4.903958     -1.736512     -1.332315
  C      -4.403809     -2.944209     -0.881176
  C      -4.479833     -3.286632      0.487254
  C      -5.052027     -2.416052      1.396141
  C      -5.569494     -1.167809      0.964507
  C      -3.379040      6.447374      6.143124
  C      -3.459733      7.765770      5.355655
  C      -4.246163      7.619995      4.049805
  C      -5.719211      7.350585      4.229267
  N      -6.323482      7.944833      5.254594
  C      -7.659950      7.756357      5.394757
  N      -8.464931      7.057073      4.619183
  C      -7.872181      6.432461      3.555250
  C      -8.675801      5.659559      2.681604
  C      -8.100041      4.994276      1.619299
  C      -6.705798      5.078422      1.388010
  C      -5.901602      5.831814      2.218564
  C      -6.462743      6.532009      3.319072
  C      -5.932420      3.161185      7.017186
  C      -6.733425      4.439084      6.744325
  C      -8.244533      4.267478      6.865341
  C      -8.908330      3.574002      5.701632
  N      -8.148180      3.066721      4.741506
  C      -8.771860      2.470359      3.685964
  N     -10.067920      2.309445      3.506830
  C     -10.877565      2.817410      4.486960
  C     -12.281905      2.682691      4.361641
  C     -13.116616      3.193336      5.334944
  C     -12.583972      3.858129      6.463695
  C     -11.218700      4.003077      6.608744
  C     -10.336630      3.483514      5.629240
  H      -3.961975      1.108797      2.505527
  H      -5.097127      2.013705      3.508447
  H      -5.129816     -0.010229      5.124012
  H      -4.217678     -0.900411      3.889875
  H      -6.572755     -1.423586      3.553275
  H      -7.042456      0.280736      3.687566
  H      -6.954022      2.102314     -0.356202
  H      -4.860968     -1.453951     -2.385018
  H      -3.949864     -3.643438     -1.585984
  H      -4.086493     -4.247080      0.825326
  H      -5.112620     -2.692466      2.449347
  H      -4.397097      6.147197      6.433495
  H      -2.822280      6.630184      7.085141
  H      -2.442060      8.110625      5.111938
  H      -3.926708      8.532486      5.991225
  H      -4.160384      8.552838      3.463865
  H      -3.786358      6.828347      3.445514
  H      -8.117249      8.253637      6.257019
  H      -9.744389      5.592095      2.893380
  H      -8.719652      4.381695      0.961861
  H      -6.261422      4.536075      0.550571
  H      -4.830883      5.885301      2.022780
  H      -6.097344      2.844769      8.064605
  H      -6.340660      2.359520      6.376222
  H      -6.399320      5.227232      7.436599
  H      -6.485285      4.778278      5.726322
  H      -8.495084      3.712198      7.788659
  H      -8.721457      5.253489      6.981791
  H      -8.106982      2.085842      2.903246
  H     -12.669824      2.170054      3.480221
  H     -14.198248      3.087323      5.235754
  H     -13.258393      4.260092      7.221562
  H     -10.816950      4.520386      7.480261
  N      -2.971227      4.045313      3.055601
  N      -2.711786      4.279476      1.976108
97
Coordinates from ORCA-job orca E -6257.888314503520
  N      -3.269690      1.742995      4.375837
  Mo     -3.669930      3.573442      4.967877
  N      -4.503167      3.321830      6.755746
  C      -3.593886      3.212329      7.893470
  C      -2.365556      2.421752      7.449463
  N      -1.828991      2.996780      6.174882
  C      -1.111639      1.970870      5.362803
  C      -2.112497      0.977889      4.762396
  C      -0.979699      4.195767      6.438216
  C      -1.338880      5.286968      5.416246
  N      -2.782535      5.379757      5.372039
  H      -1.637939      0.464934      3.902321
  H      -2.366855      0.184373      5.495489
  H      -0.602989      2.511149      4.553724
  H      -0.350102      1.458286      5.978229
  H      -0.863755      6.240782      5.709514
  H      -0.939035      5.009098      4.425381
  H      -1.221992      4.562592      7.445106
  H       0.087239      3.915428      6.421930
  H      -4.061803      2.686301      8.745010
  H      -3.285348      4.210407      8.268879
  H      -2.666767      1.386377      7.244446
  H      -1.572008      2.412308      8.217402
  C      -4.316565      1.211764      3.540784
  C      -4.927982     -0.104875      4.035851
  C      -6.246629     -0.452095      3.315254
  C      -6.169479     -0.257004      1.825658
  N      -6.687931      0.873410      1.339843
  C      -6.575346      1.086663      0.005574
  N      -6.008077      0.305409     -0.895450
  C      -5.487581     -0.871305     -0.426316
  C      -4.878467     -1.770071     -1.334538
  C      -4.351428     -2.965945     -0.883375
  C      -4.416037     -3.307732      0.485370
  C      -5.003933     -2.448220      1.394293
  C      -5.548934     -1.211836      0.962791
  C      -3.376378      6.455975      6.150646
  C      -3.467587      7.778643      5.371036
  C      -4.272332      7.645205      4.074634
  C      -5.742754      7.373028      4.270255
  N      -6.339758      7.976366      5.295358
  C      -7.676181      7.794920      5.442653
  N      -8.488460      7.100007      4.671119
  C      -7.903084      6.460825      3.612174
  C      -8.714314      5.689066      2.744722
  C      -8.144379      5.002938      1.692815
  C      -6.749127      5.065163      1.465384
  C      -5.938856      5.823034      2.285563
  C      -6.493050      6.545027      3.374649
  C      -5.929858      3.165314      7.028552
  C      -6.721113      4.446107      6.741783
  C      -8.234595      4.289177      6.851947
  C      -8.893604      3.588055      5.689989
  N      -8.128325      3.061603      4.744221
  C      -8.747380      2.456341      3.691165
  N     -10.043530      2.306496      3.499867
  C     -10.858483      2.838158      4.462855
  C     -12.263360      2.721314      4.320837
  C     -13.103251      3.258476      5.275166
  C     -12.575542      3.931770      6.401427
  C     -11.209703      4.058423      6.563380
  C     -10.322274      3.512719      5.602724
  H      -3.989567      1.095483      2.485503
  H      -5.125381      1.983680      3.504057
  H      -5.121664     -0.030198      5.117539
  H      -4.193688     -0.913144      3.890280
  H      -6.533034     -1.487371      3.553235
  H      -7.043420      0.204024      3.689540
  H      -7.007876      2.025709     -0.358565
  H      -4.844919     -1.488475     -2.387560
  H      -3.884995     -3.656469     -1.588319
  H      -4.001754     -4.258997      0.823885
  H      -5.055362     -2.724661      2.447711
  H      -4.390584      6.154538      6.453358
  H      -2.807269      6.636776      7.085914
  H      -2.453402      8.124682      5.114032
  H      -3.924189      8.541684      6.019340
  H      -4.196293      8.587267      3.501093
  H      -3.818721      6.863827      3.452195
  H      -8.127518      8.296112      6.305895
  H      -9.784826      5.638735      2.952795
  H      -8.770311      4.391595      1.040530
  H      -6.309641      4.506358      0.636760
  H      -4.869718      5.865351      2.087993
  H      -6.088629      2.866416      8.081893
  H      -6.347383      2.356505      6.402725
  H      -6.384840      5.237362      7.430579
  H      -6.466748      4.780378      5.722825
  H      -8.500949      3.747619      7.779378
  H      -8.702061      5.281534      6.951195
  H      -8.080561      2.054890      2.918572
  H     -12.647117      2.201824      3.441531
  H     -14.185280      3.167158      5.162610
  H     -13.253750      4.355109      7.144224
  H     -10.812146      4.582857      7.432614
  N      -2.984371      4.058788      3.052742
  N      -2.742730      4.298398      1.970426
97
Coordinates from ORCA-job orca E -6257.888842840508
  N      -3.294082      1.740447      4.344858
  Mo     -3.677642      3.570660      4.969824
  N      -4.497762      3.303574      6.765890
  C      -3.575447      3.180575      7.887687
  C      -2.354228      2.398088      7.413588
  N      -1.838721      2.993120      6.138946
  C      -1.125536      1.980869      5.305748
  C      -2.126643      0.983879      4.713941
  C      -0.986392      4.188888      6.414841
  C      -1.351112      5.295279      5.414533
  N      -2.793811      5.391862      5.382920
  H      -1.657707      0.477095      3.846523
  H      -2.364676      0.186098      5.448578
  H      -0.638441      2.535318      4.492043
  H      -0.346039      1.472942      5.903200
  H      -0.871661      6.243082      5.720052
  H      -0.957572      5.031492      4.416910
  H      -1.228333      4.541029      7.426831
  H       0.079656      3.905207      6.389118
  H      -4.030651      2.640141      8.737347
  H      -3.262649      4.173943      8.272003
  H      -2.662013      1.367829      7.196586
  H      -1.547111      2.376642      8.166206
  C      -4.340826      1.188783      3.521986
  C      -4.918469     -0.137062      4.029447
  C      -6.234806     -0.518175      3.321831
  C      -6.177011     -0.323519      1.831518
  N      -6.736204      0.787424      1.347893
  C      -6.641697      1.001376      0.011958
  N      -6.052905      0.239358     -0.890916
  C      -5.488887     -0.917468     -0.423733
  C      -4.850832     -1.794622     -1.333186
  C      -4.278129     -2.969331     -0.882635
  C      -4.325428     -3.312601      0.486502
  C      -4.941392     -2.474438      1.396365
  C      -5.531356     -1.258604      0.965817
  C      -3.379251      6.468057      6.164887
  C      -3.487663      7.792011      5.388449
  C      -4.309335      7.659146      4.102914
  C      -5.775872      7.380221      4.314160
  N      -6.369514      7.988050      5.339220
  C      -7.706648      7.811768      5.487163
  N      -8.523279      7.128505      4.710870
  C      -7.941325      6.478818      3.656776
  C      -8.754952      5.715057      2.785609
  C      -8.185412      5.007037      1.748178
  C      -6.788623      5.040175      1.539058
  C      -5.976262      5.800128      2.355597
  C      -6.529399      6.544770      3.428262
  C      -5.922743      3.163090      7.054354
  C      -6.701404      4.449322      6.759901
  C      -8.218053      4.311773      6.849501
  C      -8.870702      3.605079      5.687117
  N      -8.100013      3.060871      4.755480
  C      -8.713735      2.451248      3.702029
  N     -10.009841      2.319918      3.492878
  C     -10.829959      2.877048      4.436620
  C     -12.235123      2.791856      4.267513
  C     -13.080624      3.359103      5.199245
  C     -12.558320      4.029185      6.330431
  C     -11.192363      4.123463      6.519875
  C     -10.299177      3.549960      5.580405
  H      -4.022576      1.079232      2.463550
  H      -5.161270      1.944777      3.499193
  H      -5.110398     -0.058055      5.111334
  H      -4.168288     -0.930903      3.888381
  H      -6.493584     -1.559719      3.563547
  H      -7.044319      0.117948      3.702906
  H      -7.110828      1.923116     -0.351084
  H      -4.831252     -1.513017     -2.386482
  H      -3.788220     -3.642681     -1.588339
  H      -3.875293     -4.247744      0.824715
  H      -4.978316     -2.751475      2.450176
  H      -4.386848      6.164265      6.486890
  H      -2.793604      6.652441      7.089620
  H      -2.478892      8.142824      5.116567
  H      -3.936299      8.552286      6.046415
  H      -4.245269      8.604925      3.532924
  H      -3.859086      6.884297      3.469370
  H      -8.154987      8.310046      6.353710
  H      -9.827894      5.685797      2.978815
  H      -8.814236      4.401300      1.094241
  H      -6.348634      4.460785      0.725721
  H      -4.905963      5.825090      2.167685
  H      -6.071258      2.876469      8.112536
  H      -6.351714      2.351305      6.440167
  H      -6.365002      5.239313      7.451837
  H      -6.436416      4.786716      5.743198
  H      -8.511066      3.791550      7.781154
  H      -8.670691      5.313690      6.922298
  H      -8.047007      2.027776      2.941526
  H     -12.614135      2.273674      3.385063
  H     -14.162592      3.294814      5.064256
  H     -13.240604      4.476320      7.055668
  H     -10.799431      4.646412      7.392412
  N      -2.993629      4.069813      3.065567
  N      -2.758478      4.311852      1.982543
97
Coordinates from ORCA-job orca E -6257.889586640828
  N      -3.333307      1.740316      4.321329
  Mo     -3.688601      3.569882      4.986089
  N      -4.492152      3.283538      6.789024
  C      -3.552898      3.146027      7.887266
  C      -2.341679      2.375410      7.375314
  N      -1.855764      2.993904      6.100877
  C      -1.150116      2.000339      5.241021
  C      -2.150218      0.999140      4.659831
  C      -0.997818      4.184189      6.389279
  C      -1.371020      5.307160      5.417486
  N      -2.810144      5.409279      5.404284
  H      -1.690325      0.505417      3.779343
  H      -2.361394      0.191587      5.393210
  H      -0.691613      2.573691      4.422694
  H      -0.348020      1.498087      5.813739
  H      -0.883735      6.247078      5.735553
  H      -0.986827      5.061185      4.411062
  H      -1.234523      4.519163      7.408166
  H       0.066262      3.894416      6.349573
  H      -3.989132      2.587769      8.735882
  H      -3.234403      4.133454      8.282854
  H      -2.657304      1.350533      7.146521
  H      -1.516227      2.341303      8.106611
  C      -4.372323      1.166867      3.507244
  C      -4.917626     -0.167538      4.023780
  C      -6.234076     -0.576875      3.332426
  C      -6.197348     -0.384634      1.841176
  N      -6.803344      0.701182      1.360405
  C      -6.729711      0.917620      0.022593
  N      -6.114648      0.181405     -0.883319
  C      -5.499933     -0.950109     -0.418907
  C      -4.827926     -1.798287     -1.331021
  C      -4.203899     -2.946247     -0.882491
  C      -4.232498     -3.293265      0.486843
  C      -4.880996     -2.483571      1.399061
  C      -5.522129     -1.293884      0.970708
  C      -3.386619      6.488777      6.182216
  C      -3.508216      7.808838      5.398950
  C      -4.338379      7.658444      4.121801
  C      -5.801688      7.376000      4.345206
  N      -6.395449      7.995202      5.363039
  C      -7.734215      7.824733      5.507733
  N      -8.552226      7.148488      4.728255
  C      -7.969745      6.481394      3.685244
  C      -8.781351      5.721452      2.810842
  C      -8.208971      4.983901      1.796001
  C      -6.811206      4.984893      1.613537
  C      -5.999752      5.753098      2.423849
  C      -6.555478      6.527279      3.471596
  C      -5.913189      3.157319      7.093576
  C      -6.682644      4.447663      6.795395
  C      -8.201842      4.323414      6.858623
  C      -8.845310      3.618381      5.690333
  N      -8.068924      3.062216      4.770267
  C      -8.676076      2.455047      3.712242
  N      -9.970952      2.345435      3.481990
  C     -10.795931      2.921992      4.408844
  C     -12.199767      2.871837      4.208657
  C     -13.051193      3.463129      5.119927
  C     -12.536025      4.119509      6.262593
  C     -11.171815      4.178011      6.483364
  C     -10.272520      3.583641      5.562398
  H      -4.057439      1.064669      2.446646
  H      -5.201223      1.908064      3.496367
  H      -5.104609     -0.087097      5.106692
  H      -4.154226     -0.948144      3.882613
  H      -6.468404     -1.623106      3.579496
  H      -7.052057      0.043264      3.721549
  H      -7.242136      1.817674     -0.336081
  H      -4.823543     -1.515579     -2.384353
  H      -3.687009     -3.596697     -1.589899
  H      -3.741948     -4.208115      0.823109
  H      -4.902568     -2.762077      2.453159
  H      -4.388580      6.186973      6.523421
  H      -2.787912      6.681797      7.097338
  H      -2.503433      8.162297      5.115722
  H      -3.953223      8.573064      6.055415
  H      -4.283413      8.597010      3.538541
  H      -3.887701      6.879097      3.493983
  H      -8.182106      8.326197      6.372908
  H      -9.857329      5.716352      2.982327
  H      -8.837819      4.379713      1.141413
  H      -6.367782      4.377905      0.824282
  H      -4.928654      5.759256      2.251129
  H      -6.050332      2.877616      8.155086
  H      -6.352079      2.344812      6.487234
  H      -6.352375      5.234701      7.494748
  H      -6.404448      4.793219      5.783619
  H      -8.522425      3.821416      7.790236
  H      -8.642544      5.333046      6.907063
  H      -8.010369      2.013115      2.962277
  H     -12.572626      2.362486      3.318381
  H     -14.131615      3.429294      4.958982
  H     -13.222756      4.585399      6.971997
  H     -10.784816      4.691539      7.364202
  N      -2.995198      4.076200      3.097514
  N      -2.752593      4.319092      2.016491
97
Coordinates from ORCA-job orca E -6257.890328007464
  N      -3.380564      1.742185      4.307511
  Mo     -3.702013      3.569893      5.014329
  N      -4.488451      3.264952      6.820837
  C      -3.532528      3.105974      7.896113
  C      -2.332792      2.347593      7.344932
  N      -1.877120      2.992480      6.072105
  C      -1.179688      2.018723      5.185179
  C      -2.179526      1.017049      4.609282
  C      -1.012931      4.177291      6.373662
  C      -1.393621      5.317498      5.430912
  N      -2.829761      5.425537      5.433480
  H      -1.729692      0.543696      3.711799
  H      -2.361440      0.193529      5.333588
  H      -0.744841      2.611041      4.367160
  H      -0.360524      1.517979      5.734675
  H      -0.897869      6.248503      5.762654
  H      -1.017007      5.092438      4.415978
  H      -1.241384      4.493170      7.400517
  H       0.048727      3.881365      6.319927
  H      -3.951102      2.528330      8.741131
  H      -3.206163      4.084750      8.307690
  H      -2.654723      1.327618      7.102963
  H      -1.489026      2.300461      8.054202
  C      -4.409867      1.150678      3.497845
  C      -4.927320     -0.193581      4.015633
  C      -6.241127     -0.626839      3.333520
  C      -6.217252     -0.434997      1.842193
  N      -6.857860      0.629585      1.363648
  C      -6.798302      0.848119      0.024446
  N      -6.163606      0.133135     -0.883623
  C      -5.509921     -0.976181     -0.420946
  C      -4.810084     -1.799218     -1.335014
  C      -4.144597     -2.923008     -0.887790
  C      -4.158573     -3.272149      0.481744
  C      -4.833974     -2.487302      1.395361
  C      -5.516497     -1.321378      0.968235
  C      -3.399929      6.512325      6.199708
  C      -3.526761      7.825811      5.404258
  C      -4.357728      7.655796      4.130864
  C      -5.820235      7.375864      4.359568
  N      -6.416504      8.011914      5.364829
  C      -7.757658      7.850320      5.503341
  N      -8.575646      7.176830      4.722268
  C      -7.990394      6.489584      3.693689
  C      -8.799304      5.730767      2.817127
  C      -8.224272      4.965663      1.824971
  C      -6.825285      4.936267      1.669931
  C      -6.014328      5.710758      2.475544
  C      -6.573451      6.514556      3.497179
  C      -5.905841      3.158743      7.139799
  C      -6.662003      4.453757      6.828934
  C      -8.182811      4.342216      6.872516
  C      -8.817304      3.632145      5.701918
  N      -8.034607      3.061910      4.795836
  C      -8.633591      2.449523      3.736258
  N      -9.926521      2.352396      3.488736
  C     -10.756997      2.948062      4.397555
  C     -12.158060      2.919344      4.172080
  C     -13.015629      3.532590      5.062615
  C     -12.509329      4.187725      6.210279
  C     -11.148349      4.224839      6.456075
  C     -10.242647      3.610711      5.554660
  H      -4.095924      1.056564      2.435340
  H      -5.245021      1.879152      3.498909
  H      -5.110584     -0.116049      5.099594
  H      -4.151682     -0.961600      3.871180
  H      -6.454215     -1.677347      3.582935
  H      -7.067964     -0.021629      3.727394
  H      -7.342936      1.729938     -0.330380
  H      -4.817215     -1.516232     -2.388252
  H      -3.605201     -3.553526     -1.596280
  H      -3.634374     -4.168379      0.816682
  H      -4.843315     -2.765805      2.449637
  H      -4.399801      6.216111      6.552659
  H      -2.796288      6.715917      7.109831
  H      -2.522942      8.177743      5.115657
  H      -3.971491      8.597778      6.051851
  H      -4.306400      8.584349      3.531500
  H      -3.904980      6.867965      3.515403
  H      -8.206411      8.360345      6.363141
  H      -9.877250      5.747059      2.968214
  H      -8.852558      4.361297      1.170135
  H      -6.378428      4.302328      0.905162
  H      -4.941166      5.697468      2.319946
  H      -6.036513      2.892105      8.205444
  H      -6.357456      2.344554      6.545087
  H      -6.334823      5.242681      7.527737
  H      -6.371192      4.795245      5.818820
  H      -8.523445      3.858011      7.805789
  H      -8.614427      5.357086      6.898548
  H      -7.966706      1.989513      2.998611
  H     -12.523702      2.409639      3.278775
  H     -14.093341      3.517612      4.880738
  H     -13.200972      4.670508      6.903321
  H     -10.768418      4.738233      7.340257
  N      -2.999524      4.081272      3.136747
  N      -2.749321      4.330834      2.059045
97
Coordinates from ORCA-job orca E -6257.891331890208
  N      -3.432225      1.747751      4.314594
  Mo     -3.716269      3.572644      5.056790
  N      -4.487473      3.254679      6.861053
  C      -3.517485      3.070438      7.917375
  C      -2.328296      2.321537      7.333418
  N      -1.897757      2.989937      6.062765
  C      -1.209543      2.034448      5.150627
  C      -2.211415      1.038351      4.573516
  C      -1.028772      4.171748      6.372691
  C      -1.417293      5.325048      5.452920
  N      -2.851312      5.437444      5.467454
  H      -1.774042      0.592708      3.655814
  H      -2.363617      0.192735      5.279316
  H      -0.789692      2.643655      4.338483
  H      -0.381293      1.527905      5.679850
  H      -0.914292      6.248632      5.795594
  H      -1.045020      5.121159      4.431371
  H      -1.243962      4.470698      7.407619
  H       0.030586      3.871874      6.306029
  H      -3.923019      2.476079      8.757592
  H      -3.181970      4.038664      8.347660
  H      -2.652278      1.304085      7.080137
  H      -1.469700      2.264239      8.024612
  C      -4.449315      1.147708      3.500838
  C      -4.953969     -0.205854      4.009311
  C      -6.264565     -0.650582      3.326113
  C      -6.241885     -0.458189      1.834551
  N      -6.897021      0.594403      1.354299
  C      -6.839587      0.814925      0.013903
  N      -6.193247      0.110899     -0.893546
  C      -5.520900     -0.985610     -0.428481
  C      -4.804213     -1.794890     -1.342290
  C      -4.119424     -2.904911     -0.893598
  C      -4.129618     -3.254413      0.476897
  C      -4.820720     -2.483009      1.389532
  C      -5.523583     -1.331122      0.960363
  C      -3.420227      6.535317      6.212516
  C      -3.533954      7.839568      5.399446
  C      -4.351379      7.648578      4.121266
  C      -5.817918      7.384953      4.343679
  N      -6.415844      8.042475      5.332031
  C      -7.759482      7.891592      5.465974
  N      -8.578364      7.212257      4.690479
  C      -7.990765      6.505254      3.676393
  C      -8.799384      5.741276      2.804427
  C      -8.224044      4.955096      1.829159
  C      -6.823391      4.906302      1.689741
  C      -6.010602      5.685504      2.489814
  C      -6.571739      6.513740      3.490859
  C      -5.901017      3.168254      7.190898
  C      -6.645898      4.465553      6.858981
  C      -8.166901      4.357507      6.888330
  C      -8.790082      3.643757      5.714002
  N      -7.998767      3.073587      4.816227
  C      -8.586750      2.454927      3.754648
  N      -9.876990      2.351490      3.498408
  C     -10.715855      2.947913      4.397769
  C     -12.114316      2.912885      4.161723
  C     -12.980945      3.526236      5.042769
  C     -12.485980      4.187244      6.191444
  C     -11.128016      4.231341      6.446818
  C     -10.213589      3.617689      5.555112
  H      -4.129421      1.059317      2.438329
  H      -5.286447      1.870632      3.507447
  H      -5.133863     -0.135968      5.094256
  H      -4.171787     -0.966581      3.857523
  H      -6.466116     -1.704066      3.575172
  H      -7.097961     -0.053865      3.719474
  H      -7.397476      1.688272     -0.338963
  H      -4.814306     -1.512415     -2.395971
  H      -3.566924     -3.524885     -1.601335
  H      -3.588831     -4.139950      0.812308
  H      -4.827188     -2.760281      2.444392
  H      -4.425317      6.250405      6.561237
  H      -2.826780      6.748633      7.127373
  H      -2.524895      8.182431      5.118411
  H      -3.983618      8.624412      6.026883
  H      -4.289783      8.560725      3.499836
  H      -3.897279      6.843232      3.530850
  H      -8.207605      8.417817      6.316012
  H      -9.878395      5.770565      2.945875
  H      -8.852927      4.346052      1.178691
  H      -6.375166      4.251617      0.943238
  H      -4.934523      5.657256      2.346108
  H      -6.031418      2.920382      8.261064
  H      -6.364879      2.349881      6.611307
  H      -6.323703      5.260344      7.551269
  H      -6.342154      4.791647      5.848736
  H      -8.513918      3.878095      7.820906
  H      -8.600189      5.371894      6.905647
  H      -7.912922      1.994138      3.024529
  H     -12.471188      2.398376      3.268087
  H     -14.056616      3.506825      4.852489
  H     -13.185206      4.669362      6.876587
  H     -10.756669      4.749119      7.331622
  N      -3.003723      4.080229      3.180051
  N      -2.738611      4.340316      2.108064
97
Coordinates from ORCA-job orca E -6257.892595754408
  N      -3.480104      1.758363      4.330180
  Mo     -3.729228      3.580207      5.099538
  N      -4.488538      3.255307      6.898778
  C      -3.510944      3.038476      7.946961
  C      -2.330452      2.292910      7.339064
  N      -1.912233      2.982008      6.071804
  C      -1.233450      2.038994      5.138414
  C      -2.243916      1.054191      4.555296
  C      -1.040639      4.163614      6.389285
  C      -1.432632      5.328173      5.482182
  N      -2.868914      5.443559      5.498703
  H      -1.819237      0.632783      3.620511
  H      -2.379069      0.188972      5.239742
  H      -0.815687      2.658903      4.335250
  H      -0.406312      1.518476      5.653831
  H      -0.926082      6.246076      5.835661
  H      -1.058499      5.142810      4.457529
  H      -1.244623      4.448242      7.430643
  H       0.017934      3.863757      6.315439
  H      -3.914115      2.431237      8.778947
  H      -3.164831      3.993880      8.397679
  H      -2.654236      1.277791      7.072507
  H      -1.464249      2.224348      8.020651
  C      -4.490789      1.159136      3.507071
  C      -4.990900     -0.203932      3.999742
  C      -6.293029     -0.651777      3.301081
  C      -6.255594     -0.459643      1.809715
  N      -6.907568      0.591205      1.322143
  C      -6.839875      0.809586     -0.018731
  N      -6.189489      0.102188     -0.920539
  C      -5.519047     -0.992437     -0.447294
  C      -4.798386     -1.804576     -1.356353
  C      -4.115533     -2.912934     -0.900878
  C      -4.131463     -3.257199      0.471597
  C      -4.826702     -2.483101      1.378769
  C      -5.528528     -1.333256      0.942115
  C      -3.438496      6.554737      6.221259
  C      -3.531679      7.850193      5.392082
  C      -4.334296      7.649793      4.105548
  C      -5.806451      7.403953      4.316443
  N      -6.404458      8.079178      5.291425
  C      -7.749024      7.936781      5.425236
  N      -8.569880      7.246779      4.659716
  C      -7.982443      6.527792      3.654007
  C      -8.796123      5.757017      2.790868
  C      -8.224013      4.963327      1.819328
  C      -6.821337      4.911035      1.676335
  C      -6.003736      5.690038      2.472769
  C      -6.562525      6.528797      3.468536
  C      -5.900648      3.192251      7.235984
  C      -6.630935      4.489433      6.867871
  C      -8.151394      4.385804      6.893021
  C      -8.765480      3.653706      5.724724
  N      -7.966429      3.079269      4.836810
  C      -8.544931      2.440930      3.781098
  N      -9.832975      2.317602      3.526486
  C     -10.680091      2.915998      4.416786
  C     -12.076921      2.853922      4.185919
  C     -12.950976      3.465138      5.060959
  C     -12.464960      4.153221      6.197250
  C     -11.108963      4.225798      6.446061
  C     -10.187775      3.611978      5.562580
  H      -4.164167      1.073281      2.445304
  H      -5.328068      1.879591      3.515398
  H      -5.174742     -0.143996      5.084303
  H      -4.203558     -0.959186      3.843885
  H      -6.492446     -1.706586      3.546904
  H      -7.133206     -0.058116      3.684820
  H      -7.393672      1.683676     -0.376246
  H      -4.804293     -1.525907     -2.411316
  H      -3.560506     -3.535647     -1.604442
  H      -3.591373     -4.141419      0.811691
  H      -4.838858     -2.756193      2.434748
  H      -4.451479      6.281882      6.557471
  H      -2.860649      6.775849      7.144315
  H      -2.515474      8.180963      5.122797
  H      -3.986117      8.646380      5.999997
  H      -4.257947      8.550898      3.471831
  H      -3.881422      6.830563      3.534748
  H      -8.194822      8.477511      6.266709
  H      -9.875618      5.788962      2.937544
  H      -8.856229      4.349778      1.175135
  H      -6.376343      4.250844      0.931575
  H      -4.926120      5.657179      2.328428
  H      -6.036313      2.977458      8.312304
  H      -6.379401      2.364602      6.681489
  H      -6.307501      5.296554      7.541580
  H      -6.316498      4.782590      5.853140
  H      -8.494351      3.912383      7.830254
  H      -8.589508      5.397502      6.902146
  H      -7.861415      1.979690      3.059742
  H     -12.427429      2.319404      3.301700
  H     -14.025833      3.422592      4.875976
  H     -13.170686      4.632837      6.876924
  H     -10.743684      4.763425      7.321381
  N      -3.013274      4.082928      3.211671
  N      -2.737287      4.356993      2.145548
97
Coordinates from ORCA-job orca E -6257.893750845949
  N      -3.516374      1.768529      4.346651
  Mo     -3.738795      3.591942      5.132242
  N      -4.489467      3.259206      6.927605
  C      -3.509865      3.010358      7.974921
  C      -2.332388      2.270059      7.349772
  N      -1.918126      2.976233      6.086470
  C      -1.246384      2.042164      5.133798
  C      -2.265874      1.067363      4.541791
  C      -1.048160      4.160887      6.411607
  C      -1.441937      5.335320      5.512390
  N      -2.883821      5.448915      5.522960
  H      -1.854385      0.668215      3.591852
  H      -2.388612      0.185988      5.206634
  H      -0.826011      2.670352      4.339768
  H      -0.422862      1.506725      5.638985
  H      -0.938624      6.250019      5.879236
  H      -1.060046      5.166383      4.488012
  H      -1.246619      4.433383      7.457180
  H       0.011957      3.866261      6.333802
  H      -3.916655      2.389755      8.794573
  H      -3.158486      3.953452      8.446277
  H      -2.651819      1.257243      7.069379
  H      -1.464405      2.193051      8.028213
  C      -4.523110      1.172512      3.512513
  C      -5.020019     -0.199372      3.990217
  C      -6.313390     -0.647177      3.274710
  C      -6.258797     -0.455509      1.783497
  N      -6.899427      0.599114      1.287257
  C      -6.814798      0.815639     -0.052771
  N      -6.161594      0.100808     -0.946929
  C      -5.503901     -0.998760     -0.464875
  C      -4.782941     -1.819553     -1.367093
  C      -4.112442     -2.933178     -0.903465
  C      -4.141096     -3.272883      0.470333
  C      -4.837016     -2.490343      1.370286
  C      -5.527574     -1.335513      0.925144
  C      -3.454348      6.576883      6.220381
  C      -3.520514      7.862277      5.374343
  C      -4.310543      7.655709      4.079974
  C      -5.787396      7.426102      4.281941
  N      -6.381834      8.111272      5.251701
  C      -7.724711      7.970065      5.393648
  N      -8.548424      7.265732      4.643107
  C      -7.965333      6.543046      3.638052
  C      -8.785828      5.759298      2.791513
  C      -8.218904      4.966100      1.815259
  C      -6.816049      4.927378      1.649905
  C      -5.994339      5.711462      2.436505
  C      -6.547330      6.549567      3.438666
  C      -5.900766      3.206462      7.275114
  C      -6.629142      4.496481      6.871765
  C      -8.149299      4.392384      6.894117
  C      -8.760210      3.654149      5.728680
  N      -7.959879      3.083278      4.839579
  C      -8.538032      2.440383      3.786395
  N      -9.825140      2.304269      3.539588
  C     -10.674459      2.895614      4.433719
  C     -12.071198      2.812514      4.218171
  C     -12.945157      3.414749      5.100153
  C     -12.459425      4.117545      6.227105
  C     -11.103565      4.211476      6.460134
  C     -10.182829      3.602913      5.572366
  H      -4.188890      1.086410      2.452939
  H      -5.364304      1.889414      3.518920
  H      -5.210438     -0.148880      5.073867
  H      -4.228659     -0.949845      3.833026
  H      -6.514860     -1.702605      3.515863
  H      -7.158241     -0.053736      3.648085
  H      -7.355774      1.695072     -0.417760
  H      -4.779018     -1.543334     -2.423020
  H      -3.557587     -3.563037     -1.601444
  H      -3.610180     -4.161131      0.816373
  H      -4.859867     -2.760366      2.427041
  H      -4.475897      6.318222      6.541128
  H      -2.892085      6.804940      7.151204
  H      -2.496995      8.178299      5.115166
  H      -3.976413      8.670281      5.965102
  H      -4.217345      8.547935      3.436726
  H      -3.862554      6.822791      3.525228
  H      -8.167343      8.522063      6.229291
  H      -9.863233      5.781787      2.957425
  H      -8.853940      4.341919      1.184325
  H      -6.376003      4.269190      0.897749
  H      -4.916451      5.683341      2.280068
  H      -6.034808      3.028996      8.358047
  H      -6.389207      2.363035      6.752051
  H      -6.306523      5.316023      7.528957
  H      -6.307908      4.762216      5.852435
  H      -8.484144      3.913600      7.831866
  H      -8.593149      5.400719      6.907665
  H      -7.850190      1.989406      3.062433
  H     -12.422102      2.268250      3.340497
  H     -14.020627      3.353210      4.928956
  H     -13.165436      4.590369      6.911235
  H     -10.737406      4.759334      7.328307
  N      -3.018810      4.089979      3.230758
  N      -2.729285      4.371514      2.170259
97
Coordinates from ORCA-job orca E -6257.894688155979
  N      -3.558451      1.779383      4.356933
  Mo     -3.750583      3.604903      5.162712
  N      -4.487993      3.260337      6.959139
  C      -3.506286      2.976575      8.000485
  C      -2.334791      2.244202      7.351988
  N      -1.927603      2.969158      6.094202
  C      -1.267655      2.045594      5.119974
  C      -2.297587      1.079984      4.522695
  C      -1.056602      4.153034      6.428313
  C      -1.449481      5.341181      5.543457
  N      -2.896030      5.455221      5.550699
  H      -1.900947      0.700379      3.558093
  H      -2.408701      0.185891      5.172180
  H      -0.849793      2.684001      4.332269
  H      -0.443065      1.497878      5.610915
  H      -0.948648      6.250163      5.927397
  H      -1.061866      5.189035      4.518543
  H      -1.252362      4.412089      7.477656
  H       0.004500      3.861347      6.343840
  H      -3.915801      2.339530      8.805509
  H      -3.147765      3.906105      8.492307
  H      -2.655645      1.236964      7.055747
  H      -1.462824      2.154814      8.023317
  C      -4.561587      1.182376      3.513048
  C      -5.045048     -0.199445      3.980301
  C      -6.327900     -0.656929      3.252738
  C      -6.262872     -0.464133      1.762915
  N      -6.906484      0.588376      1.263896
  C      -6.810664      0.806777     -0.074502
  N      -6.146421      0.095120     -0.963986
  C      -5.488965     -1.003715     -0.479222
  C      -4.761201     -1.822870     -1.377738
  C      -4.092662     -2.936555     -0.911332
  C      -4.128791     -3.276890      0.461727
  C      -4.830784     -2.495726      1.357857
  C      -5.521445     -1.341284      0.909900
  C      -3.461603      6.602861      6.222591
  C      -3.513353      7.875078      5.356080
  C      -4.304217      7.656926      4.062690
  C      -5.781518      7.431636      4.268775
  N      -6.373555      8.122680      5.238068
  C      -7.714957      7.979508      5.388797
  N      -8.539552      7.262480      4.651962
  C      -7.960009      6.537233      3.645707
  C      -8.785315      5.744564      2.811324
  C      -8.223859      4.958172      1.826678
  C      -6.822915      4.935231      1.639776
  C      -5.998312      5.723229      2.418342
  C      -6.544508      6.553253      3.431122
  C      -5.898451      3.228554      7.317680
  C      -6.615173      4.509742      6.865495
  C      -8.135974      4.419910      6.883835
  C      -8.745276      3.659597      5.731608
  N      -7.943469      3.069413      4.856469
  C      -8.521076      2.408444      3.813090
  N      -9.807664      2.267163      3.567638
  C     -10.659244      2.874264      4.449824
  C     -12.056173      2.781880      4.238345
  C     -12.930551      3.399016      5.109438
  C     -12.445893      4.128502      6.220213
  C     -11.089588      4.232181      6.448850
  C     -10.168150      3.606382      5.573641
  H      -4.219676      1.098165      2.456107
  H      -5.410189      1.889648      3.516318
  H      -5.245270     -0.158405      5.062615
  H      -4.243846     -0.939463      3.825363
  H      -6.524374     -1.714017      3.489635
  H      -7.179934     -0.069426      3.618829
  H      -7.351296      1.685114     -0.444082
  H      -4.751835     -1.545544     -2.432902
  H      -3.533564     -3.565695     -1.606381
  H      -3.599316     -4.165275      0.809781
  H      -4.859746     -2.766853      2.413794
  H      -4.487073      6.357217      6.540724
  H      -2.902310      6.841202      7.152628
  H      -2.487183      8.179651      5.093345
  H      -3.965067      8.694220      5.935363
  H      -4.205377      8.542069      3.409222
  H      -3.861769      6.814228      3.517306
  H      -8.156638      8.538133      6.221259
  H      -9.861258      5.758912      2.992260
  H      -8.861633      4.329114      1.203506
  H      -6.389235      4.286336      0.876932
  H      -4.924361      5.706913      2.245756
  H      -6.027882      3.099215      8.407922
  H      -6.399593      2.367792      6.834414
  H      -6.285378      5.348239      7.496341
  H      -6.287455      4.737705      5.837516
  H      -8.476566      3.959528      7.829624
  H      -8.572275      5.431135      6.877860
  H      -7.831240      1.946124      3.097593
  H     -12.406711      2.217714      3.372928
  H     -14.006466      3.328368      4.942745
  H     -13.152436      4.613407      6.895419
  H     -10.723654      4.799807      7.304464
  N      -3.027507      4.101704      3.253022
  N      -2.724916      4.382322      2.196355
97
Coordinates from ORCA-job orca E -6257.895601103919
  N      -3.592328      1.789114      4.369693
  Mo     -3.764965      3.619690      5.185287
  N      -4.490556      3.261048      6.984016
  C      -3.509832      2.947063      8.019646
  C      -2.339631      2.226658      7.354873
  N      -1.936207      2.965768      6.103931
  C      -1.286480      2.052460      5.113116
  C      -2.323501      1.093818      4.511765
  C      -1.067996      4.149720      6.443641
  C      -1.460680      5.347403      5.570227
  N      -2.910911      5.458275      5.572300
  H      -1.939374      0.730453      3.535676
  H      -2.423574      0.190812      5.150463
  H      -0.871637      2.699255      4.330152
  H      -0.459666      1.496625      5.591928
  H      -0.967660      6.253328      5.970398
  H      -1.064891      5.208835      4.546254
  H      -1.263700      4.399213      7.495324
  H      -0.005385      3.863570      6.352694
  H      -3.923666      2.292415      8.807887
  H      -3.149211      3.864458      8.532089
  H      -2.658920      1.223383      7.045498
  H      -1.466447      2.129624      8.023200
  C      -4.585292      1.190097      3.512774
  C      -5.055819     -0.200651      3.971228
  C      -6.328237     -0.673675      3.234765
  C      -6.258360     -0.474638      1.746149
  N      -6.905665      0.576525      1.248332
  C      -6.798515      0.803323     -0.087201
  N      -6.121763      0.101106     -0.974807
  C      -5.463418     -0.997826     -0.492201
  C      -4.724280     -1.808692     -1.389269
  C      -4.053710     -2.921993     -0.924253
  C      -4.098302     -3.269610      0.446210
  C      -4.810869     -2.496369      1.341019
  C      -5.504915     -1.342745      0.894787
  C      -3.469665      6.629280      6.213797
  C      -3.498319      7.883221      5.321211
  C      -4.287991      7.645786      4.030512
  C      -5.765443      7.429247      4.241618
  N      -6.350913      8.124359      5.212825
  C      -7.689407      7.975386      5.377437
  N      -8.516377      7.240573      4.660548
  C      -7.943722      6.514609      3.650785
  C      -8.772425      5.704920      2.836319
  C      -8.216526      4.925412      1.842892
  C      -6.817803      4.925156      1.627250
  C      -5.991513      5.724086      2.390855
  C      -6.532088      6.546786      3.413749
  C      -5.898956      3.239132      7.355814
  C      -6.615361      4.504086      6.860112
  C      -8.137025      4.423233      6.880567
  C      -8.755599      3.658111      5.737508
  N      -7.961974      3.056593      4.862611
  C      -8.551278      2.400136      3.822698
  N      -9.839441      2.267275      3.583906
  C     -10.683050      2.880777      4.470167
  C     -12.081810      2.794646      4.268645
  C     -12.946773      3.421093      5.142565
  C     -12.451300      4.155415      6.245396
  C     -11.092401      4.252438      6.464437
  C     -10.180119      3.615156      5.587192
  H      -4.228226      1.107034      2.461458
  H      -5.446444      1.885445      3.502253
  H      -5.264977     -0.169074      5.052219
  H      -4.243667     -0.928879      3.818674
  H      -6.512915     -1.734214      3.465903
  H      -7.189649     -0.098685      3.598255
  H      -7.339367      1.680939     -0.457975
  H      -4.708115     -1.525003     -2.442330
  H      -3.485777     -3.544891     -1.618271
  H      -3.566792     -4.157534      0.793284
  H      -4.845284     -2.773250      2.395042
  H      -4.500670      6.401335      6.526596
  H      -2.914356      6.876740      7.143472
  H      -2.468396      8.171366      5.055048
  H      -3.942768      8.718049      5.884029
  H      -4.179371      8.516989      3.359483
  H      -3.853365      6.787945      3.502224
  H      -8.128627      8.544357      6.204517
  H      -9.844360      5.702625      3.039723
  H      -8.855394      4.283228      1.234913
  H      -6.387871      4.282212      0.856199
  H      -4.919300      5.720321      2.200121
  H      -6.016546      3.157828      8.452245
  H      -6.406416      2.357588      6.916197
  H      -6.280407      5.360837      7.464581
  H      -6.287251      4.699933      5.823577
  H      -8.479014      3.971121      7.830176
  H      -8.566086      5.437456      6.868539
  H      -7.868288      1.937226      3.101510
  H     -12.440784      2.227751      3.408459
  H     -14.024304      3.354593      4.984418
  H     -13.150247      4.649192      6.922432
  H     -10.717812      4.823722      7.313841
  N      -3.036027      4.111960      3.269408
  N      -2.711672      4.379059      2.216367
97
Coordinates from ORCA-job orca E -6257.896400221265
  N      -3.638909      1.799388      4.380474
  Mo     -3.781220      3.634232      5.211838
  N      -4.489268      3.262530      7.017844
  C      -3.505752      2.917727      8.037507
  C      -2.344855      2.205787      7.348936
  N      -1.952117      2.959066      6.104810
  C      -1.319434      2.055608      5.096850
  C      -2.366634      1.106501      4.498253
  C      -1.078058      4.135648      6.449495
  C      -1.466305      5.345849      5.593104
  N      -2.916830      5.462632      5.598672
  H      -1.996179      0.756519      3.511759
  H      -2.455258      0.196038      5.128493
  H      -0.912002      2.709880      4.315675
  H      -0.487152      1.493029      5.559328
  H      -0.972438      6.244294      6.008034
  H      -1.069454      5.219519      4.567401
  H      -1.271617      4.375959      7.503750
  H      -0.016932      3.846358      6.348768
  H      -3.920054      2.245806      8.811085
  H      -3.136499      3.821453      8.568566
  H      -2.672714      1.209109      7.028468
  H      -1.464891      2.096001      8.005907
  C      -4.623586      1.196242      3.514189
  C      -5.080598     -0.200478      3.966965
  C      -6.341292     -0.688080      3.221518
  C      -6.263105     -0.483955      1.734546
  N      -6.920847      0.560491      1.237319
  C      -6.808725      0.794070     -0.096371
  N      -6.116569      0.105389     -0.982241
  C      -5.447222     -0.986933     -0.500728
  C      -4.692174     -1.784709     -1.395680
  C      -4.011245     -2.891313     -0.930861
  C      -4.060284     -3.245485      0.437658
  C      -4.787972     -2.485004      1.330588
  C      -5.493527     -1.338569      0.884679
  C      -3.463790      6.656324      6.209367
  C      -3.484829      7.890049      5.288345
  C      -4.284712      7.633845      4.006964
  C      -5.761781      7.423779      4.227817
  N      -6.341252      8.124942      5.199541
  C      -7.678876      7.975891      5.373019
  N      -8.509425      7.231407      4.670516
  C      -7.943583      6.499348      3.660987
  C      -8.775433      5.680306      2.859841
  C      -8.225681      4.899904      1.863644
  C      -6.830689      4.909445      1.630883
  C      -6.000992      5.716217      2.382217
  C      -6.534222      6.537473      3.409778
  C      -5.893110      3.260835      7.404806
  C      -6.603014      4.507845      6.860934
  C      -8.125067      4.438125      6.877053
  C      -8.744313      3.655076      5.747053
  N      -7.950157      3.036522      4.884802
  C      -8.539763      2.371192      3.850917
  N      -9.827827      2.242247      3.607937
  C     -10.671689      2.870240      4.483368
  C     -12.070639      2.789326      4.275451
  C     -12.936117      3.433138      5.135741
  C     -12.441139      4.179739      6.230349
  C     -11.081741      4.270922      6.456085
  C     -10.168758      3.616391      5.592436
  H      -4.253584      1.116629      2.467335
  H      -5.493721      1.877472      3.491855
  H      -5.301802     -0.176066      5.045787
  H      -4.257557     -0.917279      3.820805
  H      -6.515594     -1.750559      3.449620
  H      -7.211973     -0.124616      3.580374
  H      -7.360350      1.664845     -0.467912
  H      -4.672670     -1.496159     -2.447212
  H      -3.431241     -3.504215     -1.623279
  H      -3.520376     -4.128172      0.784810
  H      -4.824820     -2.766658      2.383193
  H      -4.496212      6.444581      6.529205
  H      -2.902208      6.916578      7.131512
  H      -2.454625      8.163882      5.008553
  H      -3.916894      8.739856      5.838688
  H      -4.173421      8.492666      3.320126
  H      -3.858079      6.765062      3.490115
  H      -8.114590      8.552141      6.196657
  H      -9.845405      5.673558      3.073759
  H      -8.867539      4.252460      1.264642
  H      -6.406100      4.268798      0.856003
  H      -4.932632      5.719972      2.177461
  H      -5.997132      3.229871      8.505478
  H      -6.408654      2.361582      7.011527
  H      -6.263511      5.384674      7.434322
  H      -6.274233      4.669281      5.816936
  H      -8.478469      4.010785      7.833829
  H      -8.544040      5.456167      6.838706
  H      -7.858867      1.898116      3.134985
  H     -12.428814      2.213072      3.421239
  H     -14.013702      3.371497      4.972425
  H     -13.139980      4.687962      6.896755
  H     -10.708088      4.852011      7.299209
  N      -3.045291      4.116467      3.296697
  N      -2.701699      4.362687      2.244937
97
Coordinates from ORCA-job orca E -6257.897065566267
  N      -3.673354      1.808697      4.395705
  Mo     -3.799787      3.646182      5.237461
  N      -4.491922      3.258424      7.049308
  C      -3.508678      2.886829      8.053599
  C      -2.353272      2.185560      7.348675
  N      -1.967075      2.951868      6.114349
  C      -1.346610      2.060004      5.094406
  C      -2.399514      1.120893      4.494102
  C      -1.090700      4.120774      6.464499
  C      -1.474904      5.338895      5.620354
  N      -2.923170      5.459034      5.627137
  H      -2.036885      0.785491      3.499150
  H      -2.478173      0.202084      5.113983
  H      -0.942116      2.720584      4.316538
  H      -0.511305      1.491600      5.544740
  H      -0.983061      6.232274      6.047419
  H      -1.075327      5.222538      4.593793
  H      -1.283787      4.354971      7.520367
  H      -0.031238      3.829613      6.357442
  H      -3.923948      2.197838      8.811932
  H      -3.134454      3.776983      8.604965
  H      -2.687007      1.193906      7.018386
  H      -1.469248      2.065530      7.998780
  C      -4.644178      1.204821      3.516929
  C      -5.089562     -0.198396      3.960258
  C      -6.337806     -0.703540      3.204865
  C      -6.254717     -0.488178      1.720008
  N      -6.924336      0.550799      1.226623
  C      -6.808214      0.795512     -0.104921
  N      -6.100142      0.124219     -0.991525
  C      -5.417786     -0.961537     -0.514167
  C      -4.645949     -1.742027     -1.409444
  C      -3.953044     -2.842451     -0.948520
  C      -4.005555     -3.207670      0.416887
  C      -4.748976     -2.463697      1.310487
  C      -5.467692     -1.324605      0.868323
  C      -3.463889      6.674551      6.200453
  C      -3.475928      7.880672      5.243947
  C      -4.280109      7.594651      3.972913
  C      -5.757737      7.397963      4.198809
  N      -6.331847      8.113627      5.163572
  C      -7.670234      7.970383      5.342665
  N      -8.504734      7.213751      4.657604
  C      -7.944383      6.468277      3.654159
  C      -8.779687      5.640160      2.866449
  C      -8.235771      4.855465      1.870833
  C      -6.842314      4.868833      1.625678
  C      -6.008026      5.682106      2.365253
  C      -6.535963      6.507156      3.392102
  C      -5.890804      3.277826      7.446373
  C      -6.592333      4.505941      6.857579
  C      -8.114802      4.450066      6.879195
  C      -8.747321      3.656288      5.763463
  N      -7.963867      3.019111      4.904455
  C      -8.565732      2.353706      3.877295
  N      -9.856398      2.238427      3.639114
  C     -10.688621      2.881340      4.514379
  C     -12.089316      2.816024      4.309423
  C     -12.944445      3.478499      5.165830
  C     -12.436608      4.227396      6.253287
  C     -11.075187      4.302564      6.476686
  C     -10.172661      3.630138      5.615940
  H      -4.256762      1.133887      2.475161
  H      -5.525830      1.870525      3.477299
  H      -5.321541     -0.182406      5.036967
  H      -4.255078     -0.903380      3.819088
  H      -6.495416     -1.769987      3.428007
  H      -7.220724     -0.158087      3.561772
  H      -7.371054      1.659726     -0.474113
  H      -4.623688     -1.445361     -2.458594
  H      -3.360543     -3.442324     -1.641335
  H      -3.456120     -4.085215      0.761290
  H      -4.787829     -2.753337      2.360830
  H      -4.498685      6.478252      6.522860
  H      -2.901339      6.953143      7.116091
  H      -2.444527      8.137329      4.953505
  H      -3.896864      8.749822      5.771775
  H      -4.163366      8.432495      3.261609
  H      -3.859327      6.709653      3.479311
  H      -8.102735      8.562659      6.156543
  H      -9.848800      5.632175      3.087416
  H      -8.881403      4.202792      1.281147
  H      -6.420901      4.227262      0.850528
  H      -4.941385      5.689296      2.150239
  H      -5.984254      3.294249      8.548876
  H      -6.413082      2.364110      7.096522
  H      -6.244793      5.401528      7.395229
  H      -6.268130      4.630390      5.806406
  H      -8.473810      4.046749      7.843833
  H      -8.521846      5.472331      6.820864
  H      -7.895945      1.869441      3.158657
  H     -12.456826      2.237531      3.460200
  H     -14.023149      3.430399      5.004031
  H     -13.126667      4.750897      6.916991
  H     -10.692619      4.886281      7.314551
  N      -3.060832      4.118743      3.326062
  N      -2.696108      4.339765      2.275621
97
Coordinates from ORCA-job orca E -6257.897533062269
  N      -3.715293      1.817044      4.413033
  Mo     -3.814922      3.656804      5.268108
  N      -4.495678      3.260162      7.085230
  C      -3.512310      2.858480      8.074058
  C      -2.367291      2.160251      7.349365
  N      -1.986268      2.940383      6.123132
  C      -1.377913      2.058019      5.089565
  C      -2.439482      1.131409      4.488655
  C      -1.099701      4.098103      6.482183
  C      -1.472940      5.326243      5.648957
  N      -2.918989      5.458118      5.658209
  H      -2.086032      0.811435      3.485406
  H      -2.509695      0.202131      5.093794
  H      -0.974308      2.723706      4.316320
  H      -0.541789      1.481018      5.527076
  H      -0.974940      6.211349      6.086347
  H      -1.072084      5.218554      4.621454
  H      -1.291647      4.326128      7.539583
  H      -0.043280      3.797303      6.372153
  H      -3.929879      2.155692      8.819098
  H      -3.128001      3.732594      8.645114
  H      -2.711531      1.175473      7.009070
  H      -1.477947      2.025372      7.989124
  C      -4.677626      1.213606      3.524106
  C      -5.116402     -0.194234      3.958640
  C      -6.352421     -0.710589      3.190503
  C      -6.260254     -0.484936      1.707788
  N      -6.938039      0.548449      1.214628
  C      -6.817352      0.800170     -0.115486
  N      -6.096528      0.141701     -1.000646
  C      -5.402205     -0.936015     -0.522974
  C      -4.612555     -1.701349     -1.415776
  C      -3.906137     -2.793124     -0.954343
  C      -3.962644     -3.164949      0.409278
  C      -4.723737     -2.435861      1.300402
  C      -5.456117     -1.306081      0.857405
  C      -3.453579      6.694992      6.188108
  C      -3.455227      7.872579      5.196266
  C      -4.264359      7.563623      3.934135
  C      -5.744744      7.390734      4.161794
  N      -6.308395      8.124157      5.118206
  C      -7.648356      7.997869      5.300503
  N      -8.493124      7.241876      4.626828
  C      -7.943696      6.479242      3.631342
  C      -8.788547      5.649955      2.856065
  C      -8.254881      4.847251      1.868726
  C      -6.862521      4.844458      1.619099
  C      -6.017761      5.658351      2.346803
  C      -6.535077      6.500291      3.365586
  C      -5.889076      3.304609      7.494028
  C      -6.585331      4.514287      6.864070
  C      -8.108232      4.462750      6.884949
  C      -8.741318      3.653814      5.780395
  N      -7.956088      3.018097      4.922307
  C      -8.555830      2.347166      3.898676
  N      -9.846705      2.224504      3.662782
  C     -10.680450      2.864077      4.538711
  C     -12.081014      2.792891      4.334291
  C     -12.938719      3.455300      5.188424
  C     -12.433000      4.208594      6.273409
  C     -11.071942      4.289217      6.496578
  C     -10.166976      3.618202      5.637324
  H      -4.277746      1.149730      2.486209
  H      -5.564005      1.869313      3.474464
  H      -5.358517     -0.182435      5.033077
  H      -4.275189     -0.892360      3.823970
  H      -6.497337     -1.779829      3.408298
  H      -7.245980     -0.180279      3.543206
  H      -7.390878      1.657372     -0.484717
  H      -4.586842     -1.399933     -2.463575
  H      -3.299225     -3.381180     -1.645096
  H      -3.401683     -4.035192      0.754414
  H      -4.764982     -2.729665      2.349463
  H      -4.490936      6.516068      6.512522
  H      -2.891709      6.996433      7.096627
  H      -2.421230      8.108409      4.897022
  H      -3.863137      8.762105      5.700350
  H      -4.138450      8.382521      3.202321
  H      -3.853402      6.662797      3.461215
  H      -8.072310      8.605512      6.106809
  H      -9.856668      5.654557      3.079331
  H      -8.908372      4.193989      1.288845
  H      -6.448139      4.190090      0.849717
  H      -4.950396      5.652378      2.128199
  H      -5.973039      3.366209      8.595980
  H      -6.420223      2.380300      7.186386
  H      -6.236638      5.426553      7.371536
  H      -6.262582      4.606629      5.808598
  H      -8.470654      4.079687      7.856263
  H      -8.512646      5.484896      6.805362
  H      -7.886191      1.867864      3.177000
  H     -12.446346      2.211073      3.486809
  H     -14.017152      3.403900      5.026138
  H     -13.124744      4.731833      6.935529
  H     -10.691915      4.876882      7.332546
  N      -3.068174      4.110773      3.361126
  N      -2.687866      4.311631      2.311679
97
Coordinates from ORCA-job orca E -6257.897957270705
  N      -3.739397      1.826813      4.434028
  Mo     -3.827951      3.666942      5.298169
  N      -4.499150      3.257510      7.116962
  C      -3.520674      2.830775      8.097248
  C      -2.379888      2.138647      7.360195
  N      -1.997991      2.931374      6.143154
  C      -1.394830      2.058107      5.100576
  C      -2.461527      1.143713      4.491789
  C      -1.105929      4.080576      6.510749
  C      -1.470208      5.314111      5.681574
  N      -2.913447      5.452397      5.691280
  H      -2.112908      0.840778      3.481210
  H      -2.526878      0.203248      5.079729
  H      -0.984897      2.727437      4.334119
  H      -0.562430      1.471263      5.531563
  H      -0.969631      6.194504      6.125804
  H      -1.066525      5.211848      4.654204
  H      -1.297736      4.306089      7.568664
  H      -0.051460      3.774133      6.401793
  H      -3.941569      2.115725      8.829102
  H      -3.132214      3.690441      8.687754
  H      -2.728963      1.159234      7.009551
  H      -1.489784      1.992090      7.996425
  C      -4.692864      1.229049      3.533427
  C      -5.123986     -0.186372      3.952089
  C      -6.347974     -0.709916      3.168299
  C      -6.248437     -0.470859      1.688400
  N      -6.932992      0.560977      1.199546
  C      -6.807500      0.823381     -0.128465
  N      -6.075979      0.177905     -1.014929
  C      -5.373356     -0.896294     -0.541084
  C      -4.571809     -1.647411     -1.435457
  C      -3.858275     -2.736587     -0.978506
  C      -3.918654     -3.119169      0.382148
  C      -4.690904     -2.403466      1.274851
  C      -5.431524     -1.277534      0.835982
  C      -3.448291      6.708416      6.172486
  C      -3.447351      7.849263      5.138449
  C      -4.264516      7.503216      3.892226
  C      -5.745559      7.351861      4.129294
  N      -6.297074      8.110666      5.071998
  C      -7.637850      8.002250      5.262854
  N      -8.492866      7.238067      4.611263
  C      -7.956003      6.450936      3.628282
  C      -8.812483      5.613451      2.874805
  C      -8.292280      4.790978      1.896629
  C      -6.902135      4.775690      1.634899
  C      -6.045070      5.594166      2.343537
  C      -6.548721      6.455719      3.352407
  C      -5.889326      3.330334      7.526106
  C      -6.570144      4.522010      6.849156
  C      -8.093658      4.489633      6.874205
  C      -8.738068      3.662799      5.788420
  N      -7.962044      3.005699      4.938197
  C      -8.569634      2.323313      3.927058
  N      -9.862263      2.209318      3.696250
  C     -10.686645      2.868863      4.565672
  C     -12.088183      2.805520      4.367397
  C     -12.937712      3.485843      5.215999
  C     -12.421931      4.248963      6.289508
  C     -11.060001      4.323190      6.506239
  C     -10.163619      3.634546      5.652180
  H      -4.281787      1.178403      2.498360
  H      -5.586063      1.873131      3.475490
  H      -5.376238     -0.182609      5.024173
  H      -4.276082     -0.877137      3.821209
  H      -6.481260     -1.782465      3.377303
  H      -7.251087     -0.193702      3.517825
  H      -7.387726      1.677320     -0.494664
  H      -4.542988     -1.337902     -2.480997
  H      -3.242792     -3.314205     -1.670463
  H      -3.351783     -3.986806      0.723809
  H      -4.735362     -2.705028      2.321692
  H      -4.486891      6.543315      6.500411
  H      -2.887754      7.042585      7.070023
  H      -2.412530      8.065237      4.827153
  H      -3.844218      8.760364      5.611171
  H      -4.136337      8.294458      3.131315
  H      -3.862217      6.584208      3.448730
  H      -8.051074      8.631650      6.057714
  H      -9.879198      5.628834      3.105295
  H      -8.955201      4.132627      1.332997
  H      -6.497872      4.109228      0.870724
  H      -4.979474      5.578935      2.115336
  H      -5.974239      3.437658      8.624971
  H      -6.431191      2.400027      7.256216
  H      -6.210153      5.449453      7.317481
  H      -6.250367      4.567834      5.789996
  H      -8.458349      4.136025      7.855238
  H      -8.486540      5.514050      6.769534
  H      -7.907001      1.826404      3.210746
  H     -12.461225      2.214706      3.529420
  H     -14.016852      3.440305      5.058125
  H     -13.107315      4.784968      6.948267
  H     -10.672839      4.917997      7.334046
  N      -3.084429      4.109303      3.394384
  N      -2.694088      4.294736      2.345099
97
Coordinates from ORCA-job orca E -6257.898340526903
  N      -3.751530      1.821726      4.456200
  Mo     -3.834035      3.665630      5.321564
  N      -4.507437      3.251620      7.139733
  C      -3.537278      2.803753      8.118814
  C      -2.397523      2.113809      7.376547
  N      -2.008458      2.916001      6.166596
  C      -1.402153      2.047825      5.121480
  C      -2.470049      1.141448      4.503150
  C      -1.111649      4.058491      6.545437
  C      -1.461877      5.295357      5.714167
  N      -2.903758      5.440994      5.717395
  H      -2.122615      0.852308      3.487804
  H      -2.533148      0.191980      5.075916
  H      -0.982892      2.718957      4.361940
  H      -0.575504      1.454087      5.553211
  H      -0.959049      6.172021      6.163832
  H      -1.050796      5.194634      4.689096
  H      -1.309603      4.283624      7.602188
  H      -0.058339      3.744971      6.445439
  H      -3.965211      2.080340      8.838903
  H      -3.147294      3.651250      8.725707
  H      -2.749189      1.139128      7.015902
  H      -1.509635      1.957471      8.013443
  C      -4.697943      1.228035      3.545421
  C      -5.124586     -0.193272      3.950920
  C      -6.337615     -0.719840      3.151756
  C      -6.229435     -0.461125      1.676029
  N      -6.920831      0.570142      1.194869
  C      -6.792184      0.846051     -0.129963
  N      -6.051620      0.215277     -1.019897
  C      -5.339410     -0.855982     -0.553179
  C      -4.527019     -1.590338     -1.451557
  C      -3.804059     -2.676707     -1.002187
  C      -3.865555     -3.072300      0.354501
  C      -4.648642     -2.373097      1.250876
  C      -5.399704     -1.250997      0.819555
  C      -3.437612      6.715373      6.147570
  C      -3.429116      7.821405      5.075938
  C      -4.256906      7.453601      3.843419
  C      -5.739985      7.331712      4.086148
  N      -6.277171      8.113352      5.018005
  C      -7.619436      8.031383      5.212085
  N      -8.487762      7.271970      4.573298
  C      -7.965755      6.462358      3.600531
  C      -8.838882      5.630927      2.859280
  C      -8.335698      4.789878      1.888256
  C      -6.946618      4.748315      1.622592
  C      -6.073251      5.558862      2.320551
  C      -6.559598      6.440043      3.320890
  C      -5.895188      3.351454      7.548730
  C      -6.564612      4.526201      6.830303
  C      -8.088994      4.510499      6.862733
  C      -8.748555      3.666972      5.798129
  N      -7.984061      2.999236      4.946290
  C      -8.603802      2.306598      3.949588
  N      -9.899700      2.191279      3.735407
  C     -10.713013      2.860156      4.608365
  C     -12.117058      2.796225      4.428110
  C     -12.955428      3.487017      5.279409
  C     -12.425392      4.261174      6.338752
  C     -11.060928      4.336798      6.537857
  C     -10.175881      3.637942      5.680227
  H      -4.278468      1.186955      2.513274
  H      -5.595064      1.865750      3.484207
  H      -5.384789     -0.194727      5.021111
  H      -4.273078     -0.880061      3.823107
  H      -6.459559     -1.796314      3.346575
  H      -7.249753     -0.219136      3.500679
  H      -7.378776      1.698051     -0.490481
  H      -4.497375     -1.271000     -2.494033
  H      -3.180530     -3.241661     -1.697131
  H      -3.290707     -3.937023      0.690206
  H      -4.694237     -2.684474      2.294671
  H      -4.477760      6.566778      6.478412
  H      -2.878439      7.082050      7.033189
  H      -2.392207      8.012567      4.754650
  H      -3.810857      8.752596      5.521485
  H      -4.121200      8.223251      3.061728
  H      -3.870122      6.518824      3.420962
  H      -8.021049      8.680694      5.996909
  H      -9.904991      5.666893      3.091759
  H      -9.011378      4.137041      1.333468
  H      -6.555829      4.069055      0.862784
  H      -5.008796      5.524633      2.088469
  H      -5.980194      3.501586      8.642992
  H      -6.448827      2.417605      7.315058
  H      -6.194560      5.466292      7.264020
  H      -6.250005      4.528748      5.767686
  H      -8.449728      4.183194      7.854367
  H      -8.473215      5.535763      6.736756
  H      -7.949011      1.805215      3.228856
  H     -12.501166      2.196481      3.601026
  H     -14.036473      3.440905      5.134827
  H     -13.102287      4.804653      6.999832
  H     -10.662775      4.939968      7.354873
  N      -3.085497      4.090149      3.421960
  N      -2.687459      4.264776      2.373270
97
Coordinates from ORCA-job orca E -6257.898655371213
  N      -3.767533      1.821934      4.473882
  Mo     -3.841435      3.668964      5.345128
  N      -4.516184      3.249152      7.161361
  C      -3.553990      2.776952      8.138954
  C      -2.417150      2.090319      7.386168
  N      -2.021932      2.905335      6.183477
  C      -1.412029      2.043868      5.131092
  C      -2.481074      1.144769      4.501366
  C      -1.118122      4.040464      6.576198
  C      -1.452551      5.282860      5.745640
  N      -2.893640      5.438496      5.745692
  H      -2.139527      0.873676      3.479174
  H      -2.539882      0.184151      5.054850
  H      -0.986378      2.720675      4.380860
  H      -0.589555      1.443290      5.560882
  H      -0.944187      6.153782      6.201268
  H      -1.035571      5.184163      4.722590
  H      -1.322071      4.262971      7.632145
  H      -0.066749      3.718040      6.485218
  H      -3.989025      2.044361      8.845565
  H      -3.161523      3.610307      8.763356
  H      -2.772223      1.122645      7.011251
  H      -1.530552      1.921368      8.021175
  C      -4.715216      1.232393      3.557996
  C      -5.127944     -0.197950      3.950435
  C      -6.332141     -0.737382      3.144579
  C      -6.231253     -0.461695      1.671116
  N      -6.937839      0.563260      1.198533
  C      -6.808978      0.853041     -0.123822
  N      -6.057424      0.241392     -1.018496
  C      -5.329942     -0.822649     -0.560221
  C      -4.502226     -1.534342     -1.463822
  C      -3.760567     -2.611609     -1.022644
  C      -3.818312     -3.019709      0.330508
  C      -4.616439     -2.342836      1.231551
  C      -5.386936     -1.230384      0.808767
  C      -3.421482      6.731707      6.122859
  C      -3.409362      7.801829      5.015910
  C      -4.252105      7.405723      3.803845
  C      -5.733416      7.306920      4.066206
  N      -6.250899      8.113592      4.986663
  C      -7.591987      8.057789      5.191140
  N      -8.476314      7.302920      4.570016
  C      -7.974520      6.465568      3.610998
  C      -8.867629      5.636322      2.890913
  C      -8.385491      4.766767      1.935135
  C      -6.998240      4.690265      1.667058
  C      -6.106351      5.497532      2.344904
  C      -6.571511      6.410993      3.325906
  C      -5.900374      3.382553      7.569690
  C      -6.553006      4.537620      6.802083
  C      -8.077678      4.542469      6.829939
  C      -8.741878      3.680866      5.784074
  N      -7.979752      3.003894      4.938662
  C      -8.600833      2.296403      3.954687
  N      -9.897273      2.175160      3.747582
  C     -10.709028      2.853754      4.614635
  C     -12.113731      2.783277      4.443962
  C     -12.950097      3.481284      5.291331
  C     -12.417550      4.270430      6.337936
  C     -11.052469      4.353950      6.527212
  C     -10.169628      3.647289      5.673617
  H      -4.299043      1.205851      2.523897
  H      -5.617137      1.863680      3.508921
  H      -5.389009     -0.205454      5.020519
  H      -4.270216     -0.876020      3.819941
  H      -6.431586     -1.818750      3.325509
  H      -7.253940     -0.259510      3.499781
  H      -7.403767      1.701186     -0.477791
  H      -4.475082     -1.205175     -2.503447
  H      -3.124479     -3.158867     -1.721393
  H      -3.227911     -3.876560      0.659760
  H      -4.658792     -2.663522      2.272777
  H      -4.461752      6.604089      6.462268
  H      -2.858140      7.132106      6.991399
  H      -2.372445      7.970224      4.681909
  H      -3.776849      8.751307      5.434004
  H      -4.119085      8.151317      2.998431
  H      -3.880241      6.456875      3.401811
  H      -7.977332      8.727489      5.966546
  H      -9.931491      5.697257      3.126588
  H      -9.075597      4.115708      1.396209
  H      -6.624143      3.987294      0.920461
  H      -5.042860      5.435896      2.111771
  H      -5.985935      3.582317      8.656324
  H      -6.469770      2.448015      7.377827
  H      -6.172974      5.489331      7.200642
  H      -6.239235      4.490460      5.738571
  H      -8.440931      4.243871      7.829479
  H      -8.451396      5.568061      6.677251
  H      -7.945170      1.787261      3.240740
  H     -12.500338      2.171501      3.627498
  H     -14.031827      3.428667      5.154192
  H     -13.093538      4.818473      6.996231
  H     -10.651697      4.967636      7.334517
  N      -3.098898      4.081115      3.443374
  N      -2.710877      4.256003      2.390340
97
Coordinates from ORCA-job orca E -6257.898552594779
  N      -3.767926      1.809707      4.497062
  Mo     -3.842784      3.661057      5.360683
  N      -4.524385      3.245853      7.172386
  C      -3.572170      2.768361      8.156596
  C      -2.433699      2.079231      7.408526
  N      -2.028373      2.892532      6.207813
  C      -1.414070      2.029505      5.158640
  C      -2.480845      1.133214      4.519531
  C      -1.123855      4.025496      6.602939
  C      -1.447254      5.265425      5.765195
  N      -2.886799      5.427044      5.759474
  H      -2.139905      0.869992      3.495081
  H      -2.540228      0.168522      5.065907
  H      -0.981969      2.707101      4.412634
  H      -0.595818      1.426617      5.593946
  H      -0.937700      6.135812      6.220469
  H      -1.024622      5.160798      4.745111
  H      -1.334745      4.253115      7.656391
  H      -0.073417      3.698936      6.521635
  H      -4.015022      2.036332      8.858488
  H      -3.181424      3.598948      8.785454
  H      -2.789782      1.113915      7.029080
  H      -1.551642      1.906409      8.048614
  C      -4.717110      1.226392      3.577844
  C      -5.119053     -0.209834      3.959775
  C      -6.322054     -0.754449      3.154910
  C      -6.238242     -0.463025      1.683503
  N      -6.970601      0.550484      1.226466
  C      -6.852868      0.859972     -0.093079
  N      -6.091477      0.276930     -0.998515
  C      -5.340527     -0.777476     -0.556767
  C      -4.500315     -1.458132     -1.472903
  C      -3.732590     -2.523122     -1.048018
  C      -3.776262     -2.949939      0.300428
  C      -4.586334     -2.303664      1.213245
  C      -5.382984     -1.203482      0.807721
  C      -3.407671      6.732420      6.103105
  C      -3.387916      7.781120      4.976273
  C      -4.242741      7.372382      3.777925
  C      -5.722182      7.293980      4.056187
  N      -6.217398      8.106114      4.983736
  C      -7.556976      8.074652      5.198442
  N      -8.459551      7.340845      4.578088
  C      -7.981110      6.497756      3.612229
  C      -8.895393      5.690184      2.893313
  C      -8.436741      4.814411      1.932056
  C      -7.053105      4.707147      1.660115
  C      -6.141019      5.491954      2.337313
  C      -6.581593      6.413271      3.321778
  C      -5.906983      3.408317      7.567262
  C      -6.537464      4.532442      6.739651
  C      -8.060861      4.566001      6.764021
  C      -8.734909      3.659715      5.764188
  N      -7.981951      2.924055      4.960218
  C      -8.611653      2.165963      4.020732
  N      -9.908699      2.049029      3.821869
  C     -10.710807      2.787571      4.647457
  C     -12.116140      2.718835      4.487791
  C     -12.943218      3.468339      5.299364
  C     -12.400976      4.310656      6.297446
  C     -11.035015      4.394528      6.474684
  C     -10.161879      3.634715      5.658183
  H      -4.307503      1.212127      2.540730
  H      -5.620946      1.855046      3.540708
  H      -5.377398     -0.226929      5.030354
  H      -4.256046     -0.879515      3.822057
  H      -6.405579     -1.839253      3.323276
  H      -7.247103     -0.291656      3.522007
  H      -7.465761      1.700286     -0.433857
  H      -4.484064     -1.114693     -2.508542
  H      -3.086102     -3.045797     -1.756171
  H      -3.165297     -3.796860      0.616469
  H      -4.617316     -2.638411      2.250878
  H      -4.449046      6.620780      6.445271
  H      -2.842198      7.149410      6.962645
  H      -2.350959      7.932113      4.635388
  H      -3.742222      8.741498      5.378737
  H      -4.109778      8.101432      2.958218
  H      -3.884965      6.413828      3.387759
  H      -7.922260      8.743012      5.984561
  H      -9.956076      5.773697      3.133116
  H      -9.142639      4.180863      1.392213
  H      -6.699125      3.997436      0.911101
  H      -5.080703      5.405047      2.103283
  H      -6.000151      3.659091      8.642939
  H      -6.485715      2.472336      7.414288
  H      -6.140211      5.495335      7.088239
  H      -6.226707      4.420463      5.680252
  H      -8.428627      4.326176      7.776884
  H      -8.418190      5.588320      6.558014
  H      -7.961492      1.599795      3.345725
  H     -12.511237      2.064409      3.710188
  H     -14.025607      3.414850      5.171887
  H     -13.070344      4.898126      6.928413
  H     -10.625829      5.047787      7.245081
  N      -3.102761      4.062881      3.454922
  N      -2.721427      4.236070      2.398864
97
Coordinates from ORCA-job orca E -6257.898956509997
  N      -3.742082      1.754176      4.519773
  Mo     -3.837078      3.616186      5.356707
  N      -4.547119      3.221564      7.160726
  C      -3.609592      2.748612      8.158771
  C      -2.457893      2.058155      7.434474
  N      -2.035638      2.863545      6.236314
  C      -1.401056      1.997797      5.205273
  C      -2.450085      1.090070      4.556209
  C      -1.144622      4.003209      6.634902
  C      -1.455375      5.232065      5.778879
  N      -2.894573      5.391958      5.748301
  H      -2.097238      0.828994      3.535193
  H      -2.505763      0.126970      5.106211
  H      -0.965871      2.676083      4.460817
  H      -0.583403      1.406460      5.658336
  H      -0.955887      6.108252      6.233273
  H      -1.014847      5.115747      4.767330
  H      -1.379509      4.240541      7.681265
  H      -0.091524      3.679550      6.576933
  H      -4.065496      2.019325      8.855201
  H      -3.229476      3.583095      8.788707
  H      -2.805934      1.090506      7.053475
  H      -1.585734      1.891708      8.089530
  C      -4.680142      1.164394      3.593435
  C      -5.062551     -0.277356      3.968037
  C      -6.258855     -0.829490      3.161820
  C      -6.189155     -0.500922      1.697613
  N      -6.972993      0.482972      1.268329
  C      -6.883889      0.830314     -0.043017
  N      -6.102280      0.309620     -0.966857
  C      -5.296400     -0.716658     -0.555181
  C      -4.430167     -1.330476     -1.492243
  C      -3.605272     -2.362668     -1.097019
  C      -3.617519     -2.824968      0.240867
  C      -4.453609     -2.245752      1.173129
  C      -5.306923     -1.178056      0.799375
  C      -3.412568      6.708016      6.052759
  C      -3.376849      7.730658      4.901254
  C      -4.243620      7.317251      3.711715
  C      -5.725288      7.274915      3.990529
  N      -6.204047      8.113938      4.904024
  C      -7.543612      8.112913      5.119807
  N      -8.460710      7.385769      4.512058
  C      -7.999379      6.511085      3.564608
  C      -8.928011      5.699665      2.867886
  C      -8.485464      4.785365      1.934061
  C      -7.105851      4.643586      1.669195
  C      -6.180013      5.433323      2.321522
  C      -6.602479      6.392058      3.278256
  C      -5.927466      3.403839      7.549704
  C      -6.545446      4.516946      6.700940
  C      -8.067961      4.578851      6.739683
  C      -8.782883      3.691418      5.752410
  N      -8.069163      2.954594      4.913868
  C      -8.745090      2.223704      3.984707
  N     -10.049167      2.131396      3.827883
  C     -10.810207      2.867901      4.692471
  C     -12.220948      2.822418      4.582283
  C     -13.006290      3.572474      5.432930
  C     -12.416362      4.394376      6.420379
  C     -11.043818      4.454153      6.549867
  C     -10.212881      3.691366      5.693954
  H      -4.270862      1.158010      2.557405
  H      -5.586108      1.789815      3.562699
  H      -5.318607     -0.310159      5.038513
  H      -4.188971     -0.931418      3.823049
  H      -6.317357     -1.918935      3.305116
  H      -7.191480     -0.396123      3.545737
  H      -7.545753      1.644559     -0.358273
  H      -4.439262     -0.961335     -2.519182
  H      -2.937415     -2.832001     -1.820735
  H      -2.961410     -3.645797      0.532895
  H      -4.459373     -2.607372      2.202305
  H      -4.456670      6.610489      6.390926
  H      -2.851375      7.141744      6.907121
  H      -2.338288      7.856009      4.555872
  H      -3.713688      8.703908      5.286710
  H      -4.095213      8.025238      2.876953
  H      -3.908284      6.343268      3.340486
  H      -7.894624      8.800354      5.897260
  H      -9.985864      5.811256      3.103746
  H      -9.201592      4.149785      1.410905
  H      -6.767529      3.899564      0.947473
  H      -5.123117      5.314244      2.097271
  H      -6.014452      3.679348      8.620035
  H      -6.515868      2.470602      7.418435
  H      -6.130862      5.478421      7.029580
  H      -6.245099      4.379501      5.641286
  H      -8.427465      4.347977      7.757387
  H      -8.405440      5.609323      6.538996
  H      -8.127335      1.660671      3.278628
  H     -12.653735      2.184900      3.810806
  H     -14.092826      3.536793      5.344406
  H     -13.053294      4.984368      7.081317
  H     -10.596447      5.091920      7.311836
  N      -3.070410      3.995002      3.453799
  N      -2.676989      4.158644      2.401191
97
Coordinates from ORCA-job orca E -6257.899027559294
  N      -3.767456      1.781029      4.527195
  Mo     -3.830170      3.645034      5.365167
  N      -4.541593      3.254176      7.171814
  C      -3.606200      2.767989      8.165132
  C      -2.464234      2.064685      7.436967
  N      -2.036807      2.865151      6.237210
  C      -1.418007      1.991914      5.204574
  C      -2.482516      1.101828      4.557758
  C      -1.128810      3.992380      6.634331
  C      -1.425307      5.226651      5.780161
  N      -2.863374      5.406242      5.752949
  H      -2.135100      0.841554      3.534391
  H      -2.546980      0.136875      5.103074
  H      -0.973718      2.663253      4.459232
  H      -0.608380      1.388315      5.654677
  H      -0.913148      6.095885      6.234226
  H      -0.988318      5.105887      4.766796
  H      -1.358265      4.232096      7.681456
  H      -0.079487      3.654359      6.573112
  H      -4.068956      2.039787      8.859524
  H      -3.216169      3.596091      8.798202
  H      -2.825396      1.100703      7.058353
  H      -1.591547      1.887823      8.088834
  C      -4.711328      1.208410      3.596949
  C      -5.120777     -0.228270      3.960539
  C      -6.316820     -0.749921      3.134902
  C      -6.207055     -0.422689      1.672918
  N      -6.960662      0.577996      1.227622
  C      -6.847026      0.915766     -0.083078
  N      -6.063482      0.372784     -0.992215
  C      -5.284016     -0.667990     -0.563364
  C      -4.420569     -1.308280     -1.484273
  C      -3.627759     -2.359843     -1.072815
  C      -3.670767     -2.815578      0.265702
  C      -4.504813     -2.210361      1.182573
  C      -5.325283     -1.123012      0.791792
  C      -3.364261      6.734332      6.030576
  C      -3.331129      7.722719      4.848269
  C      -4.220883      7.293055      3.679966
  C      -5.702256      7.282080      3.966076
  N      -6.171604      8.168333      4.839905
  C      -7.511059      8.184179      5.064758
  N      -8.435540      7.429400      4.504570
  C      -7.983231      6.504684      3.600448
  C      -8.919684      5.659228      2.957502
  C      -8.487401      4.699661      2.064277
  C      -7.110560      4.548477      1.784846
  C      -6.176879      5.369745      2.385186
  C      -6.589242      6.373169      3.300501
  C      -5.921845      3.430941      7.569257
  C      -6.560888      4.526422      6.711657
  C      -8.085902      4.555658      6.748605
  C      -8.781371      3.653430      5.759547
  N      -8.047506      2.936400      4.921476
  C      -8.703200      2.202529      3.979036
  N     -10.005817      2.090598      3.807610
  C     -10.788490      2.804342      4.673681
  C     -12.198117      2.742999      4.542261
  C     -13.003760      3.481338      5.384282
  C     -12.435787      4.305936      6.384498
  C     -11.064831      4.380570      6.535170
  C     -10.212900      3.630363      5.687841
  H      -4.297986      1.200818      2.562774
  H      -5.608762      1.847644      3.567772
  H      -5.388415     -0.263432      5.028125
  H      -4.257503     -0.897248      3.821342
  H      -6.406387     -1.837431      3.277206
  H      -7.245814     -0.294126      3.501425
  H      -7.489923      1.740717     -0.411792
  H      -4.407244     -0.945133     -2.512402
  H      -2.963205     -2.850479     -1.784569
  H      -3.040596     -3.652542      0.570696
  H      -4.536211     -2.568333      2.211740
  H      -4.405662      6.654200      6.380537
  H      -2.790987      7.184156      6.868186
  H      -2.295528      7.819448      4.483428
  H      -3.646715      8.712697      5.211957
  H      -4.066564      7.974558      2.823130
  H      -3.906109      6.302013      3.334793
  H      -7.856405      8.920986      5.798772
  H      -9.976014      5.782687      3.201411
  H      -9.209661      4.039284      1.582779
  H      -6.780847      3.772486      1.092097
  H      -5.121566      5.243773      2.148661
  H      -6.003042      3.718820      8.637075
  H      -6.501250      2.489232      7.454359
  H      -6.166770      5.500362      7.033644
  H      -6.256268      4.387655      5.651053
  H      -8.443232      4.318176      7.766804
  H      -8.444517      5.578234      6.545342
  H      -8.068561      1.669261      3.263609
  H     -12.613145      2.105676      3.758921
  H     -14.089261      3.435550      5.277914
  H     -13.087952      4.888417      7.036127
  H     -10.634816      5.024360      7.303890
  N      -3.050193      4.004666      3.466819
  N      -2.642637      4.153616      2.417781
97
Coordinates from ORCA-job orca E -6257.899270149307
  N      -3.759840      1.780878      4.538729
  Mo     -3.840861      3.637644      5.389849
  N      -4.533290      3.223998      7.196139
  C      -3.591123      2.732360      8.181652
  C      -2.446425      2.048492      7.439508
  N      -2.031157      2.866770      6.246754
  C      -1.407402      2.010868      5.199981
  C      -2.466260      1.116893      4.545015
  C      -1.135560      4.001622      6.650871
  C      -1.448263      5.238640      5.805642
  N      -2.888251      5.404262      5.783061
  H      -2.125818      0.878441      3.514105
  H      -2.514491      0.141994      5.074091
  H      -0.972245      2.695079      4.461328
  H      -0.590471      1.409536      5.639746
  H      -0.944135      6.110491      6.264156
  H      -1.012149      5.129032      4.790908
  H      -1.363551      4.232021      7.700338
  H      -0.082786      3.677459      6.585020
  H      -4.044987      1.992819      8.869393
  H      -3.205312      3.555790      8.823421
  H      -2.800246      1.085956      7.050659
  H      -1.570228      1.871373      8.086624
  C      -4.711722      1.210407      3.614828
  C      -5.085058     -0.242040      3.960419
  C      -6.282923     -0.789194      3.150034
  C      -6.213230     -0.463057      1.684578
  N      -6.996648      0.520365      1.248172
  C      -6.905042      0.858263     -0.065652
  N      -6.119453      0.331406     -0.983996
  C      -5.314297     -0.692986     -0.564582
  C      -4.449553     -1.317322     -1.496643
  C      -3.633574     -2.355360     -1.095623
  C      -3.652802     -2.811682      0.243293
  C      -4.485681     -2.219870      1.171357
  C      -5.329914     -1.146775      0.791264
  C      -3.399865      6.731671      6.048303
  C      -3.362210      7.717022      4.864392
  C      -4.238595      7.275578      3.692709
  C      -5.719634      7.259049      3.972825
  N      -6.193220      8.140232      4.848465
  C      -7.534786      8.162820      5.058610
  N      -8.457273      7.419987      4.479650
  C      -8.000661      6.503841      3.569707
  C      -8.936819      5.681748      2.896651
  C      -8.501875      4.741767      1.985342
  C      -7.121777      4.581738      1.722308
  C      -6.187737      5.376317      2.357030
  C      -6.603813      6.364348      3.286503
  C      -5.909719      3.411362      7.598794
  C      -6.538013      4.504378      6.730755
  C      -8.061593      4.554480      6.768985
  C      -8.761106      3.656445      5.780516
  N      -8.029404      2.921709      4.956662
  C      -8.683540      2.194089      4.008722
  N      -9.984736      2.105941      3.819074
  C     -10.766101      2.837239      4.671458
  C     -12.174447      2.797245      4.524176
  C     -12.978748      3.548511      5.356543
  C     -12.410780      4.365980      6.362080
  C     -11.041046      4.421309      6.527286
  C     -10.190808      3.656347      5.691329
  H      -4.320139      1.231866      2.570994
  H      -5.622336      1.833353      3.616204
  H      -5.334572     -0.295588      5.031788
  H      -4.208398     -0.888502      3.800252
  H      -6.343919     -1.879792      3.290449
  H      -7.215073     -0.356128      3.534407
  H      -7.565252      1.670575     -0.387664
  H      -4.455422     -0.954170     -2.525110
  H      -2.968932     -2.834849     -1.816552
  H      -3.005516     -3.638577      0.539875
  H      -4.499751     -2.579133      2.200779
  H      -4.444228      6.647541      6.390247
  H      -2.836082      7.189344      6.887849
  H      -2.324388      7.819216      4.508480
  H      -3.686096      8.706459      5.221020
  H      -4.083335      7.952534      2.832667
  H      -3.916208      6.285227      3.353572
  H      -7.882831      8.895473      5.794753
  H      -9.995834      5.811830      3.127347
  H      -9.224344      4.101640      1.476453
  H      -6.791682      3.821015      1.013611
  H      -5.129545      5.246878      2.130835
  H      -5.988516      3.709989      8.664107
  H      -6.495846      2.472835      7.493019
  H      -6.129465      5.476461      7.038852
  H      -6.239495      4.344829      5.671227
  H      -8.421983      4.323848      7.787121
  H      -8.407957      5.580778      6.562815
  H      -8.047095      1.644237      3.307545
  H     -12.590010      2.164465      3.738096
  H     -14.063609      3.517630      5.238910
  H     -13.062211      4.957966      7.006865
  H     -10.610579      5.058980      7.300158
  N      -3.089175      4.021205      3.483060
  N      -2.701305      4.184920      2.428245
97
Coordinates from ORCA-job orca E -6257.899159497497
  N      -3.749492      1.757024      4.545231
  Mo     -3.831224      3.622148      5.381959
  N      -4.534592      3.222022      7.186396
  C      -3.598710      2.732138      8.178686
  C      -2.449955      2.044964      7.444519
  N      -2.029314      2.858040      6.249458
  C      -1.399202      1.997992      5.209047
  C      -2.453341      1.098844      4.552964
  C      -1.137835      3.997969      6.650964
  C      -1.447082      5.232041      5.799351
  N      -2.887730      5.395965      5.769043
  H      -2.109934      0.861824      3.523050
  H      -2.497523      0.124038      5.082452
  H      -0.962763      2.679832      4.469507
  H      -0.582255      1.401159      5.654855
  H      -0.947395      6.105264      6.260343
  H      -1.003889      5.122033      4.787660
  H      -1.373196      4.233205      7.697681
  H      -0.084152      3.675574      6.592593
  H      -4.057973      1.994975      8.865511
  H      -3.215816      3.557313      8.820339
  H      -2.802498      1.080888      7.058114
  H      -1.576467      1.870795      8.095843
  C      -4.698697      1.181384      3.619901
  C      -5.059574     -0.274500      3.962523
  C      -6.255277     -0.829389      3.155650
  C      -6.198985     -0.494367      1.691933
  N      -6.996641      0.481762      1.266288
  C      -6.914933      0.830581     -0.045673
  N      -6.126117      0.321746     -0.970916
  C      -5.305816     -0.694460     -0.562357
  C      -4.433716     -1.297852     -1.501596
  C      -3.600863     -2.326577     -1.111133
  C      -3.609859     -2.794327      0.224040
  C      -4.449117     -2.222324      1.159140
  C      -5.309845     -1.158680      0.790007
  C      -3.402786      6.723001      6.032733
  C      -3.382776      7.717181      4.856088
  C      -4.279666      7.290264      3.695327
  C      -5.753295      7.248645      4.008059
  N      -6.215272      8.091278      4.926010
  C      -7.550128      8.081071      5.175400
  N      -8.476162      7.338643      4.601256
  C      -8.031586      6.463811      3.646903
  C      -8.972364      5.648179      2.972973
  C      -8.548468      4.749869      2.015485
  C      -7.174464      4.623967      1.707678
  C      -6.235924      5.412328      2.343641
  C      -6.641693      6.359870      3.319043
  C      -5.907318      3.441166      7.583940
  C      -6.516943      4.509846      6.672236
  C      -8.039265      4.592971      6.705855
  C      -8.756677      3.673291      5.750527
  N      -8.039283      2.887999      4.961427
  C      -8.707326      2.135904      4.043061
  N     -10.009944      2.065407      3.856428
  C     -10.776929      2.847756      4.675927
  C     -12.185676      2.829524      4.528743
  C     -12.975528      3.631371      5.327116
  C     -12.392286      4.478322      6.298094
  C     -11.021889      4.512671      6.463083
  C     -10.186297      3.697533      5.660468
  H      -4.309483      1.208753      2.575154
  H      -5.611966      1.798487      3.627243
  H      -5.305810     -0.334577      5.034384
  H      -4.177364     -0.912191      3.798364
  H      -6.304919     -1.921331      3.290508
  H      -7.189370     -0.408422      3.548003
  H      -7.587446      1.635937     -0.358800
  H      -4.447474     -0.926048     -2.527101
  H      -2.930049     -2.789751     -1.837653
  H      -2.949148     -3.613724      0.512360
  H      -4.454558     -2.589949      2.185777
  H      -4.444188      6.632651      6.383330
  H      -2.835579      7.180173      6.870004
  H      -2.351414      7.823919      4.483325
  H      -3.700700      8.702821      5.228823
  H      -4.149803      7.986812      2.846739
  H      -3.955044      6.311600      3.327672
  H      -7.888594      8.781394      5.945984
  H     -10.025262      5.750795      3.238710
  H      -9.274111      4.115289      1.504702
  H      -6.852924      3.893514      0.963315
  H      -5.182280      5.309882      2.082225
  H      -5.980364      3.781557      8.636950
  H      -6.505315      2.506713      7.514567
  H      -6.088841      5.485679      6.940036
  H      -6.223771      4.301373      5.619212
  H      -8.405535      4.409498      7.731339
  H      -8.364231      5.618003      6.460482
  H      -8.082113      1.540980      3.368829
  H     -12.613036      2.172684      3.770169
  H     -14.060616      3.617395      5.209434
  H     -13.032203      5.109646      6.916595
  H     -10.579567      5.172536      7.209386
  N      -3.055186      3.979832      3.478579
  N      -2.654202      4.127231      2.426069
97
Coordinates from ORCA-job orca E -6257.899462292139
  N      -3.744754      1.759392      4.547264
  Mo     -3.830242      3.623603      5.381187
  N      -4.540162      3.222525      7.182583
  C      -3.605827      2.737633      8.179248
  C      -2.454058      2.049255      7.451515
  N      -2.029053      2.858356      6.256067
  C      -1.397164      1.994964      5.219846
  C      -2.450636      1.097290      4.559602
  C      -1.138470      3.998070      6.658170
  C      -1.445311      5.231055      5.805049
  N      -2.886028      5.396796      5.770594
  H      -2.104226      0.859370      3.530743
  H      -2.499461      0.123188      5.090009
  H      -0.956401      2.675122      4.480839
  H      -0.583502      1.396933      5.670399
  H      -0.945776      6.104572      6.265321
  H      -1.000581      5.118130      4.794501
  H      -1.375820      4.234056      7.704305
  H      -0.084644      3.676006      6.601867
  H      -4.066497      2.002136      8.866647
  H      -3.226319      3.565660      8.818821
  H      -2.804663      1.084161      7.066043
  H      -1.583381      1.877012      8.107088
  C      -4.697379      1.190427      3.621904
  C      -5.062135     -0.265376      3.957823
  C      -6.260935     -0.808923      3.149617
  C      -6.198422     -0.473706      1.686280
  N      -6.992176      0.504277      1.258850
  C      -6.906810      0.853432     -0.052522
  N      -6.117247      0.343073     -0.976104
  C      -5.301406     -0.676288     -0.566212
  C      -4.429548     -1.281968     -1.503829
  C      -3.601536     -2.313755     -1.112039
  C      -3.615355     -2.782647      0.222804
  C      -4.454464     -2.208553      1.156371
  C      -5.310201     -1.141385      0.786092
  C      -3.395461      6.727555      6.027385
  C      -3.356195      7.711985      4.843263
  C      -4.244070      7.279223      3.677369
  C      -5.722207      7.265404      3.970438
  N      -6.185097      8.142033      4.856220
  C      -7.523693      8.161370      5.082998
  N      -8.452035      7.416257      4.515743
  C      -8.006203      6.504722      3.596108
  C      -8.948338      5.677848      2.937328
  C      -8.522698      4.737656      2.021686
  C      -7.146361      4.582001      1.740465
  C      -6.206760      5.381046      2.360951
  C      -6.613258      6.368361      3.295695
  C      -5.916846      3.424117      7.578443
  C      -6.540713      4.496284      6.681347
  C      -8.063715      4.562394      6.724403
  C      -8.780972      3.657293      5.754842
  N      -8.066140      2.893335      4.942369
  C      -8.738910      2.154349      4.016423
  N     -10.042540      2.076301      3.843316
  C     -10.806225      2.836066      4.686509
  C     -12.216279      2.807414      4.556456
  C     -13.003047      3.585728      5.380555
  C     -12.415533      4.418972      6.360710
  C     -11.043670      4.462573      6.509449
  C     -10.211243      3.671167      5.680655
  H      -4.312753      1.222215      2.575968
  H      -5.607879      1.811907      3.637556
  H      -5.307614     -0.331285      5.029499
  H      -4.182162     -0.905075      3.789138
  H      -6.320402     -1.900343      3.283002
  H      -7.191981     -0.379433      3.541170
  H      -7.578221      1.659483     -0.367076
  H      -4.439718     -0.909220     -2.529122
  H      -2.931001     -2.778430     -1.837174
  H      -2.958643     -3.604568      0.511967
  H      -4.463245     -2.577040      2.182768
  H      -4.440233      6.645418      6.369250
  H      -2.832252      7.185262      6.867220
  H      -2.320324      7.806611      4.480168
  H      -3.670233      8.703195      5.203413
  H      -4.092394      7.958501      2.818854
  H      -3.929164      6.289268      3.331559
  H      -7.862556      8.886609      5.830559
  H     -10.003210      5.804469      3.183135
  H      -9.249262      4.093464      1.524247
  H      -6.824774      3.819122      1.030107
  H      -5.151792      5.252275      2.123144
  H      -5.993382      3.750680      8.635495
  H      -6.504669      2.484491      7.497717
  H      -6.122445      5.473008      6.959548
  H      -6.249764      4.302703      5.625271
  H      -8.421376      4.352415      7.747773
  H      -8.400133      5.589242      6.504833
  H      -8.116676      1.574421      3.327101
  H     -12.647237      2.161460      3.790533
  H     -14.089152      3.563640      5.276457
  H     -13.053182      5.031868      6.999686
  H     -10.597653      5.111325      7.263328
  N      -3.054512      3.987551      3.476465
  N      -2.655397      4.139526      2.424158
97
Coordinates from ORCA-job orca E -6257.899535829457
  N      -3.754001      1.767159      4.561635
  Mo     -3.834446      3.630760      5.400335
  N      -4.538729      3.220251      7.201669
  C      -3.604124      2.725687      8.192121
  C      -2.453839      2.042452      7.456801
  N      -2.031044      2.858421      6.265700
  C      -1.402320      2.001490      5.223403
  C      -2.457960      1.109601      4.558676
  C      -1.140630      3.995873      6.671891
  C      -1.447140      5.232590      5.824493
  N      -2.887620      5.399781      5.791058
  H      -2.116192      0.885707      3.524889
  H      -2.500454      0.128866      5.077147
  H      -0.960781      2.685374      4.488237
  H      -0.588959      1.399465      5.668947
  H      -0.947827      6.103708      6.289631
  H      -1.001626      5.124721      4.813436
  H      -1.377357      4.227699      7.719134
  H      -0.086624      3.674359      6.613271
  H      -4.064657      1.983676      8.873019
  H      -3.223775      3.547424      8.839503
  H      -2.805860      1.079914      7.066133
  H      -1.581868      1.865506      8.109458
  C      -4.709144      1.204987      3.635485
  C      -5.062582     -0.257331      3.953814
  C      -6.259281     -0.799763      3.142661
  C      -6.198155     -0.456765      1.681317
  N      -7.001673      0.514954      1.257435
  C      -6.921935      0.867348     -0.053349
  N      -6.128008      0.367326     -0.978780
  C      -5.301687     -0.645184     -0.572415
  C      -4.426395     -1.241383     -1.512686
  C      -3.590288     -2.268281     -1.125052
  C      -3.599355     -2.741747      0.208036
  C      -4.441634     -2.176763      1.144149
  C      -5.305402     -1.114593      0.778170
  C      -3.394226      6.735951      6.021735
  C      -3.353316      7.695615      4.817637
  C      -4.241540      7.242018      3.659551
  C      -5.720528      7.232340      3.949105
  N      -6.186820      8.119639      4.822650
  C      -7.526250      8.138495      5.047540
  N      -8.452316      7.385128      4.487604
  C      -8.003035      6.464134      3.578937
  C      -8.942767      5.629739      2.926315
  C      -8.513991      4.683188      2.018603
  C      -7.136852      4.528442      1.739566
  C      -6.199231      5.333647      2.355075
  C      -6.609188      6.327936      3.281067
  C      -5.911389      3.432376      7.603334
  C      -6.536273      4.483606      6.683487
  C      -8.059045      4.557363      6.733172
  C      -8.784374      3.648361      5.773129
  N      -8.075322      2.873724      4.965893
  C      -8.753091      2.136887      4.041674
  N     -10.057176      2.073825      3.863154
  C     -10.815460      2.844231      4.701916
  C     -12.225391      2.831810      4.565607
  C     -13.006212      3.623497      5.382728
  C     -12.412558      4.454639      6.361397
  C     -11.040701      4.482810      6.515962
  C     -10.214428      3.676867      5.694913
  H      -4.331182      1.254145      2.587739
  H      -5.624396      1.819757      3.665933
  H      -5.304764     -0.338547      5.025216
  H      -4.178293     -0.888522      3.775654
  H      -6.314994     -1.892114      3.270141
  H      -7.192022     -0.376309      3.536900
  H      -7.602642      1.666727     -0.365566
  H      -4.440864     -0.865796     -2.536678
  H      -2.917433     -2.725795     -1.852231
  H      -2.936649     -3.560085      0.493852
  H      -4.446923     -2.548995      2.169016
  H      -4.439292      6.661446      6.364308
  H      -2.830761      7.208575      6.852984
  H      -2.317227      7.779937      4.452229
  H      -3.664056      8.694918      5.158250
  H      -4.088505      7.905691      2.788881
  H      -3.926105      6.245690      3.331399
  H      -7.868533      8.875695      5.781777
  H      -9.998621      5.756586      3.169760
  H      -9.238763      4.033900      1.525283
  H      -6.813306      3.761783      1.034145
  H      -5.143552      5.205547      2.118791
  H      -5.980554      3.785253      8.652728
  H      -6.501077      2.491666      7.549447
  H      -6.112521      5.465560      6.933809
  H      -6.253576      4.260824      5.630273
  H      -8.413814      4.357999      7.759836
  H      -8.391552      5.583884      6.506292
  H      -8.134321      1.554523      3.350952
  H     -12.660992      2.187821      3.800103
  H     -14.092169      3.614385      5.273422
  H     -13.045271      5.078824      6.994157
  H     -10.589859      5.130978      7.267946
  N      -3.063210      3.994143      3.494882
  N      -2.661535      4.140422      2.442833
97
Coordinates from ORCA-job orca E -6257.899619398392
  N      -3.742802      1.765880      4.563928
  Mo     -3.828510      3.629970      5.400335
  N      -4.531734      3.213509      7.200150
  C      -3.595035      2.723353      8.191667
  C      -2.441231      2.044861      7.456663
  N      -2.021141      2.861293      6.264568
  C      -1.390558      2.005165      5.221892
  C      -2.444829      1.112557      4.553613
  C      -1.134947      4.002945      6.669193
  C      -1.447791      5.240151      5.824376
  N      -2.889665      5.402776      5.792548
  H      -2.103762      0.896317      3.517902
  H      -2.482682      0.128813      5.066527
  H      -0.948101      2.689614      4.487903
  H      -0.577515      1.403319      5.668078
  H      -0.951598      6.111836      6.292009
  H      -1.002644      5.136914      4.812716
  H      -1.369861      4.232667      7.717313
  H      -0.079425      3.687303      6.607501
  H      -4.052645      1.979156      8.872198
  H      -3.219048      3.546945      8.839204
  H      -2.789261      1.080523      7.066750
  H      -1.569089      1.871685      8.110108
  C      -4.704660      1.206726      3.642365
  C      -5.041824     -0.262468      3.945601
  C      -6.241619     -0.806556      3.140927
  C      -6.190663     -0.467963      1.678042
  N      -7.000751      0.498613      1.253898
  C      -6.928215      0.845484     -0.059025
  N      -6.134941      0.345937     -0.985566
  C      -5.302970     -0.661737     -0.579022
  C      -4.429684     -1.258818     -1.520951
  C      -3.590487     -2.283477     -1.133843
  C      -3.594013     -2.753439      0.200428
  C      -4.433338     -2.186638      1.138446
  C      -5.299996     -1.126549      0.773020
  C      -3.397851      6.738888      6.025497
  C      -3.360098      7.699844      4.822782
  C      -4.253969      7.247866      3.668744
  C      -5.731285      7.242749      3.964880
  N      -6.192813      8.139754      4.831005
  C      -7.531550      8.163539      5.059942
  N      -8.460916      7.406232      4.510719
  C      -8.016435      6.475991      3.609165
  C      -8.959910      5.637772      2.966745
  C      -8.535653      4.682841      2.065860
  C      -7.159383      4.523223      1.783533
  C      -6.218394      5.332070      2.388770
  C      -6.623837      6.334912      3.307416
  C      -5.904213      3.426097      7.603496
  C      -6.534896      4.459934      6.668138
  C      -8.057624      4.536720      6.724377
  C      -8.789423      3.630587      5.766541
  N      -8.086632      2.840523      4.969025
  C      -8.769024      2.108003      4.044864
  N     -10.072547      2.064156      3.857001
  C     -10.824913      2.851273      4.685671
  C     -12.233812      2.860170      4.538841
  C     -13.008045      3.669291      5.345317
  C     -12.408556      4.497066      6.323205
  C     -11.037591      4.504732      6.487712
  C     -10.218190      3.680336      5.678045
  H      -4.341068      1.274197      2.590306
  H      -5.624534      1.813816      3.695401
  H      -5.273318     -0.359015      5.018239
  H      -4.153294     -0.883403      3.752854
  H      -6.296412     -1.898947      3.270525
  H      -7.172081     -0.383036      3.540234
  H      -7.613504      1.640553     -0.371747
  H      -4.449058     -0.886294     -2.545979
  H      -2.919691     -2.742141     -1.862490
  H      -2.929555     -3.570587      0.485737
  H      -4.434430     -2.556709      2.164098
  H      -4.442284      6.662090      6.369869
  H      -2.833724      7.210295      6.856841
  H      -2.325628      7.782371      4.452353
  H      -3.667027      8.699709      5.165215
  H      -4.101954      7.909767      2.796498
  H      -3.942668      6.250228      3.340913
  H      -7.870125      8.910696      5.785894
  H     -10.014797      5.768362      3.213314
  H      -9.263275      4.030160      1.581077
  H      -6.839742      3.749960      1.083660
  H      -5.163518      5.200193      2.149766
  H      -5.970587      3.795774      8.647374
  H      -6.489709      2.482016      7.566863
  H      -6.109283      5.446596      6.896859
  H      -6.259370      4.214712      5.617753
  H      -8.409133      4.337151      7.752175
  H      -8.388551      5.564213      6.500359
  H      -8.154027      1.513308      3.361568
  H     -12.673908      2.218512      3.773956
  H     -14.093229      3.676784      5.227837
  H     -13.035836      5.135341      6.947383
  H     -10.581995      5.150585      7.238769
  N      -3.057367      3.994390      3.492793
  N      -2.654909      4.137196      2.440569
97
Coordinates from ORCA-job orca E -6257.899680561398
  N      -3.730769      1.761588      4.574673
  Mo     -3.823280      3.629226      5.403157
  N      -4.531806      3.209799      7.199968
  C      -3.595420      2.725082      8.195208
  C      -2.436132      2.050580      7.464146
  N      -2.015779      2.866781      6.271624
  C      -1.379444      2.010742      5.231819
  C      -2.429586      1.115422      4.558144
  C      -1.136066      4.013710      6.677273
  C      -1.452546      5.251399      5.834314
  N      -2.896219      5.408810      5.797111
  H      -2.087037      0.907948      3.521032
  H      -2.461317      0.128608      5.065272
  H      -0.934680      2.695596      4.499600
  H      -0.567310      1.410628      5.682020
  H      -0.962178      6.123616      6.307159
  H      -1.003052      5.153446      4.824119
  H      -1.373608      4.240723      7.725394
  H      -0.078551      3.704600      6.616088
  H      -4.052058      1.979171      8.874642
  H      -3.225604      3.551208      8.842932
  H      -2.779046      1.084252      7.074501
  H      -1.565283      1.882076      8.120393
  C      -4.698807      1.203379      3.657818
  C      -5.014532     -0.273528      3.941316
  C      -6.221071     -0.814069      3.147390
  C      -6.189830     -0.464986      1.686666
  N      -7.013527      0.496529      1.278348
  C      -6.958397      0.853366     -0.032822
  N      -6.169929      0.368905     -0.971085
  C      -5.324075     -0.633424     -0.580914
  C      -4.454216     -1.214174     -1.536119
  C      -3.601614     -2.233798     -1.165719
  C      -3.587755     -2.714899      0.164547
  C      -4.422694     -2.163480      1.115506
  C      -5.302483     -1.108373      0.767482
  C      -3.406088      6.745714      6.026832
  C      -3.365574      7.705762      4.824167
  C      -4.249975      7.247558      3.665191
  C      -5.728266      7.224668      3.954755
  N      -6.205106      8.116844      4.817700
  C      -7.544689      8.121204      5.042171
  N      -8.461079      7.348224      4.492644
  C      -8.000432      6.422739      3.594423
  C      -8.928943      5.568123      2.951609
  C      -8.487017      4.614172      2.058114
  C      -7.107380      4.471614      1.783996
  C      -6.181248      5.298009      2.388009
  C      -6.605025      6.300467      3.298937
  C      -5.903412      3.428098      7.604038
  C      -6.540367      4.435384      6.644125
  C      -8.062653      4.523149      6.713901
  C      -8.812617      3.619658      5.767341
  N      -8.127550      2.798078      4.986279
  C      -8.826728      2.063396      4.076572
  N     -10.131254      2.042153      3.891969
  C     -10.865810      2.861569      4.705377
  C     -12.274368      2.897525      4.559634
  C     -13.030005      3.739501      5.349947
  C     -12.411701      4.573626      6.310257
  C     -11.040745      4.554713      6.473815
  C     -10.240215      3.697293      5.679770
  H      -4.352773      1.293918      2.601727
  H      -5.623792      1.799204      3.739000
  H      -5.228889     -0.392459      5.015452
  H      -4.122285     -0.881166      3.724829
  H      -6.273027     -1.907384      3.270125
  H      -7.147014     -0.394855      3.561683
  H      -7.656266      1.642343     -0.333016
  H      -4.487353     -0.833414     -2.557827
  H      -2.933578     -2.679938     -1.904544
  H      -2.913191     -3.528302      0.436487
  H      -4.409684     -2.542327      2.137875
  H      -4.451756      6.666965      6.367570
  H      -2.846004      7.216975      6.860866
  H      -2.329721      7.793487      4.458761
  H      -3.679374      8.704348      5.164151
  H      -4.100023      7.913110      2.795458
  H      -3.926555      6.254155      3.336967
  H      -7.896161      8.863001      5.767568
  H      -9.986179      5.684959      3.193279
  H      -9.203000      3.948515      1.573937
  H      -6.773218      3.696889      1.092447
  H      -5.123786      5.178554      2.155433
  H      -5.964386      3.825554      8.638050
  H      -6.485626      2.481324      7.596473
  H      -6.108667      5.427032      6.838668
  H      -6.278717      4.154941      5.598598
  H      -8.406060      4.329115      7.745650
  H      -8.388207      5.552475      6.491372
  H      -8.225528      1.438936      3.407788
  H     -12.729019      2.250102      3.808495
  H     -14.114825      3.768114      5.233145
  H     -13.024104      5.238119      6.921603
  H     -10.570411      5.205526      7.211121
  N      -3.040969      3.987226      3.496023
  N      -2.630092      4.119335      2.445801
97
Coordinates from ORCA-job orca E -6257.899724554892
  N      -3.730836      1.759577      4.577212
  Mo     -3.823068      3.628839      5.404359
  N      -4.529601      3.207569      7.202203
  C      -3.592637      2.721597      8.195743
  C      -2.433683      2.048817      7.462992
  N      -2.015007      2.866894      6.271289
  C      -1.378421      2.012315      5.230671
  C      -2.428251      1.117095      4.556150
  C      -1.136104      4.014172      6.677606
  C      -1.454063      5.252553      5.836151
  N      -2.897788      5.408510      5.798783
  H      -2.086655      0.913375      3.517828
  H      -2.456711      0.128564      5.060104
  H      -0.932891      2.697642      4.499349
  H      -0.566481      1.411614      5.680447
  H      -0.964957      6.124480      6.310761
  H      -1.004128      5.156939      4.825958
  H      -1.372620      4.239627      7.726275
  H      -0.078431      3.706160      6.614874
  H      -4.048200      1.974435      8.874558
  H      -3.222689      3.546757      8.844642
  H      -2.776009      1.082591      7.072686
  H      -1.562051      1.880485      8.118226
  C      -4.699573      1.197596      3.663271
  C      -5.003816     -0.282578      3.941564
  C      -6.211380     -0.826567      3.151411
  C      -6.187309     -0.475792      1.690837
  N      -7.018274      0.481137      1.286347
  C      -6.970418      0.839214     -0.024748
  N      -6.182767      0.360076     -0.966469
  C      -5.329506     -0.637563     -0.580328
  C      -4.460127     -1.212592     -1.539487
  C      -3.600350     -2.227685     -1.173386
  C      -3.578639     -2.709885      0.156427
  C      -4.412891     -2.164065      1.111202
  C      -5.299918     -1.113518      0.767663
  C      -3.408799      6.744844      6.029102
  C      -3.368488      7.704490      4.826235
  C      -4.253395      7.246215      3.667241
  C      -5.732020      7.227384      3.956888
  N      -6.205489      8.123885      4.817189
  C      -7.545202      8.135446      5.040271
  N      -8.465125      7.367051      4.490513
  C      -8.008413      6.436919      3.595275
  C      -8.941071      5.586605      2.952785
  C      -8.503526      4.626023      2.064345
  C      -7.124443      4.473766      1.793481
  C      -6.194142      5.297131      2.395798
  C      -6.612915      6.305299      3.302869
  C      -5.898856      3.431047      7.609302
  C      -6.537483      4.429658      6.642221
  C      -8.059987      4.516799      6.715167
  C      -8.810503      3.615495      5.767350
  N      -8.126128      2.787601      4.992659
  C      -8.824914      2.052571      4.083258
  N     -10.128660      2.037276      3.892602
  C     -10.862609      2.863647      4.699422
  C     -12.270380      2.905117      4.547981
  C     -13.025540      3.752764      5.332676
  C     -12.407315      4.587133      6.292810
  C     -11.037185      4.562978      6.461846
  C     -10.237168      3.699680      5.673620
  H      -4.357955      1.295792      2.606359
  H      -5.629613      1.784922      3.750335
  H      -5.211477     -0.407900      5.016325
  H      -4.109291     -0.883920      3.717122
  H      -6.259165     -1.920094      3.273961
  H      -7.137169     -0.410847      3.569661
  H      -7.673960      1.624491     -0.321610
  H      -4.499343     -0.831164     -2.560751
  H      -2.932681     -2.669456     -1.915167
  H      -2.898455     -3.519708      0.424935
  H      -4.393652     -2.543897      2.133129
  H      -4.454516      6.665921      6.369751
  H      -2.848598      7.215785      6.863163
  H      -2.332623      7.792156      4.460794
  H      -3.681768      8.703424      5.165517
  H      -4.102251      7.911506      2.797587
  H      -3.931173      6.252209      3.339971
  H      -7.893506      8.879184      5.764987
  H      -9.998190      5.711384      3.191104
  H      -9.223067      3.963510      1.580933
  H      -6.793045      3.694318      1.106115
  H      -5.137459      5.170911      2.164258
  H      -5.955842      3.839044      8.639589
  H      -6.482302      2.484881      7.613546
  H      -6.106621      5.423320      6.827673
  H      -6.277991      4.140242      5.598811
  H      -8.401627      4.317765      7.746605
  H      -8.386747      5.546578      6.497525
  H      -8.224070      1.423273      3.419108
  H     -12.724780      2.257079      3.797224
  H     -14.109714      3.785649      5.211390
  H     -13.019273      5.256113      6.899788
  H     -10.567332      5.213804      7.199406
  N      -3.035890      3.982492      3.499280
  N      -2.617034      4.106101      2.451084
97
Coordinates from ORCA-job orca E -6257.899771795227
  N      -3.733902      1.765375      4.572775
  Mo     -3.825398      3.635455      5.400447
  N      -4.530168      3.211332      7.199808
  C      -3.591658      2.724557      8.191452
  C      -2.434069      2.052254      7.456496
  N      -2.016922      2.872710      6.265443
  C      -1.380018      2.019300      5.223866
  C      -2.430113      1.125361      4.547939
  C      -1.136649      4.018664      6.674122
  C      -1.456004      5.259120      5.836064
  N      -2.899877      5.414237      5.799445
  H      -2.089197      0.924566      3.508647
  H      -2.456968      0.135152      5.048503
  H      -0.932426      2.704781      4.494058
  H      -0.569399      1.416801      5.673442
  H      -0.966918      6.130059      6.312438
  H      -1.006844      5.166344      4.825378
  H      -1.370391      4.240817      7.724076
  H      -0.079316      3.710156      6.608352
  H      -4.045711      1.977300      8.871250
  H      -3.220371      3.549216      8.840253
  H      -2.776337      1.086436      7.065337
  H      -1.561328      1.883505      8.110145
  C      -4.704491      1.196665      3.664643
  C      -4.993507     -0.287542      3.938527
  C      -6.204248     -0.836030      3.155540
  C      -6.190112     -0.483864      1.694923
  N      -7.027142      0.470187      1.295920
  C      -6.988946      0.828745     -0.015228
  N      -6.205707      0.352401     -0.962202
  C      -5.346249     -0.642161     -0.581696
  C      -4.481501     -1.214261     -1.546842
  C      -3.615899     -2.226556     -1.186774
  C      -3.583845     -2.708855      0.142793
  C      -4.413544     -2.166158      1.103248
  C      -5.306291     -1.118300      0.766031
  C      -3.413520      6.747177      6.042642
  C      -3.374111      7.716207      4.847221
  C      -4.248503      7.258756      3.679556
  C      -5.728612      7.226298      3.961550
  N      -6.214359      8.120100      4.817843
  C      -7.555475      8.122412      5.032161
  N      -8.466685      7.349945      4.473910
  C      -7.997147      6.420786      3.584390
  C      -8.919666      5.564318      2.935513
  C      -8.469229      4.601588      2.055817
  C      -7.087017      4.454895      1.798520
  C      -6.166571      5.286493      2.405052
  C      -6.598320      6.296262      3.304055
  C      -5.897224      3.437889      7.611707
  C      -6.541563      4.432667      6.644301
  C      -8.064684      4.514395      6.725041
  C      -8.815714      3.615794      5.775100
  N      -8.131842      2.782486      5.005868
  C      -8.830341      2.045631      4.097846
  N     -10.133461      2.035413      3.901812
  C     -10.866916      2.868952      4.701662
  C     -12.273940      2.915496      4.544606
  C     -13.028805      3.768794      5.323379
  C     -12.410691      4.604209      6.282867
  C     -11.041292      4.575927      6.456741
  C     -10.241510      3.706599      5.674752
  H      -4.369652      1.303076      2.606342
  H      -5.641032      1.772663      3.758900
  H      -5.189971     -0.419116      5.014649
  H      -4.097453     -0.881729      3.701864
  H      -6.246897     -1.929731      3.278332
  H      -7.129032     -0.423917      3.579668
  H      -7.696374      1.612343     -0.307278
  H      -4.528756     -0.832956     -2.567775
  H      -2.951741     -2.666108     -1.933027
  H      -2.899098     -3.516447      0.406492
  H      -4.386462     -2.546527      2.124792
  H      -4.459244      6.664112      6.382146
  H      -2.854226      7.212218      6.880572
  H      -2.336744      7.815068      4.488823
  H      -3.697628      8.710386      5.190863
  H      -4.099147      7.933096      2.816635
  H      -3.915057      6.270111      3.346955
  H      -7.914144      8.863909      5.754134
  H      -9.979873      5.685165      3.162433
  H      -9.181368      3.933805      1.568539
  H      -6.743522      3.673961      1.118907
  H      -5.107442      5.166054      2.181664
  H      -5.949721      3.850638      8.640537
  H      -6.481938      2.492426      7.623596
  H      -6.114036      5.428409      6.825975
  H      -6.284823      4.140993      5.601256
  H      -8.400320      4.302756      7.756166
  H      -8.396853      5.544581      6.519409
  H      -8.229618      1.412649      3.437148
  H     -12.727931      2.266216      3.794531
  H     -14.112416      3.805294      5.197825
  H     -13.022405      5.277565      6.885238
  H     -10.572203      5.227578      7.194147
  N      -3.033634      3.989093      3.498837
  N      -2.604762      4.105180      2.453762
97
Coordinates from ORCA-job orca E -6257.899803636870
  N      -3.736418      1.766149      4.578343
  Mo     -3.827608      3.639291      5.402482
  N      -4.535220      3.215163      7.201229
  C      -3.599847      2.725404      8.193303
  C      -2.442787      2.052587      7.458473
  N      -2.022486      2.875487      6.270053
  C      -1.382275      2.024344      5.228958
  C      -2.430067      1.131955      4.547534
  C      -1.142016      4.019411      6.683652
  C      -1.457477      5.260473      5.845397
  N      -2.900530      5.416510      5.804673
  H      -2.089528      0.938903      3.506475
  H      -2.453536      0.138145      5.040816
  H      -0.930945      2.711161      4.502834
  H      -0.573840      1.420248      5.680267
  H      -0.969081      6.130883      6.323345
  H      -1.005322      5.167601      4.836124
  H      -1.378091      4.240233      7.733320
  H      -0.085161      3.708925      6.620526
  H      -4.056087      1.978018      8.871609
  H      -3.228238      3.548315      8.844288
  H      -2.785530      1.088409      7.063912
  H      -1.570990      1.881334      8.112651
  C      -4.707458      1.189323      3.675560
  C      -4.971439     -0.301558      3.939165
  C      -6.184919     -0.857503      3.165292
  C      -6.192222     -0.490296      1.708412
  N      -7.046722      0.456533      1.330102
  C      -7.028479      0.830874      0.023026
  N      -6.250238      0.375794     -0.938492
  C      -5.373352     -0.611533     -0.579359
  C      -4.512459     -1.160660     -1.561148
  C      -3.628903     -2.164844     -1.222858
  C      -3.574790     -2.661820      0.100684
  C      -4.400365     -2.141762      1.076979
  C      -5.311003     -1.102285      0.762421
  C      -3.415604      6.749029      6.045020
  C      -3.373035      7.716450      4.848111
  C      -4.238562      7.253073      3.676060
  C      -5.720179      7.216970      3.950327
  N      -6.215084      8.122213      4.789121
  C      -7.557646      8.124164      4.992978
  N      -8.462386      7.341492      4.438262
  C      -7.982956      6.397601      3.569793
  C      -8.897363      5.525598      2.930145
  C      -8.436590      4.544794      2.075855
  C      -7.052018      4.396258      1.834651
  C      -6.139436      5.244123      2.430764
  C      -6.581445      6.271652      3.303997
  C      -5.898693      3.456017      7.611895
  C      -6.542369      4.428906      6.622228
  C      -8.065147      4.518268      6.710603
  C      -8.824429      3.609147      5.777214
  N      -8.148600      2.750134      5.029022
  C      -8.853504      2.000442      4.136568
  N     -10.156113      2.001116      3.937488
  C     -10.881412      2.861801      4.715641
  C     -12.287424      2.920641      4.554449
  C     -13.034369      3.799178      5.312393
  C     -12.408873      4.649199      6.254048
  C     -11.040259      4.610260      6.430876
  C     -10.248539      3.714790      5.670506
  H      -4.383676      1.310183      2.615302
  H      -5.652580      1.748241      3.781998
  H      -5.152051     -0.446059      5.016374
  H      -4.071421     -0.881515      3.683791
  H      -6.212316     -1.952735      3.277981
  H      -7.109598     -0.460723      3.604067
  H      -7.749335      1.608488     -0.251659
  H      -4.576831     -0.768520     -2.577074
  H      -2.967527     -2.586572     -1.981759
  H      -2.875986     -3.462819      0.346968
  H      -4.356354     -2.533739      2.093597
  H      -4.462165      6.667013      6.382160
  H      -2.858314      7.216104      6.883174
  H      -2.333771      7.819296      4.496508
  H      -3.703201      8.709904      5.187301
  H      -4.087966      7.926984      2.813156
  H      -3.898917      6.265134      3.347696
  H      -7.923899      8.873983      5.702514
  H      -9.959904      5.648453      3.143897
  H      -9.142687      3.864844      1.596579
  H      -6.698698      3.601335      1.176721
  H      -5.078341      5.122380      2.218793
  H      -5.947695      3.894254      8.630604
  H      -6.487909      2.513857      7.649406
  H      -6.110888      5.427077      6.777255
  H      -6.291929      4.108924      5.586041
  H      -8.394448      4.316494      7.745884
  H      -8.395625      5.547239      6.498093
  H      -8.258745      1.343787      3.493492
  H     -12.746994      2.259525      3.818352
  H     -14.117253      3.844406      5.183997
  H     -13.014472      5.342298      6.840010
  H     -10.565839      5.273245      7.154509
  N      -3.026493      3.986293      3.506049
  N      -2.582896      4.090485      2.465751
97
Coordinates from ORCA-job orca E -6257.899826053150
  N      -3.733379      1.766578      4.580741
  Mo     -3.826174      3.640954      5.401344
  N      -4.538387      3.219947      7.199322
  C      -3.605414      2.731125      8.194321
  C      -2.447438      2.055809      7.463379
  N      -2.023285      2.877130      6.275036
  C      -1.380244      2.024609      5.236718
  C      -2.426351      1.132802      4.551924
  C      -1.142803      4.020636      6.690407
  C      -1.455009      5.260998      5.849774
  N      -2.897905      5.417510      5.804599
  H      -2.083938      0.941001      3.511209
  H      -2.450978      0.138513      5.043981
  H      -0.926102      2.710774      4.511706
  H      -0.573720      1.420404      5.691224
  H      -0.967360      6.132113      6.327160
  H      -1.000237      5.165963      4.841855
  H      -1.381921      4.242725      7.739130
  H      -0.086062      3.708889      6.631037
  H      -4.064195      1.985583      8.873011
  H      -3.234471      3.554930      8.844603
  H      -2.790413      1.091763      7.068651
  H      -1.577487      1.884125      8.119916
  C      -4.704103      1.186688      3.679598
  C      -4.960059     -0.306156      3.940505
  C      -6.176811     -0.863854      3.172939
  C      -6.195772     -0.490118      1.717760
  N      -7.058598      0.453072      1.349477
  C      -7.051950      0.833316      0.044089
  N      -6.277820      0.387083     -0.924871
  C      -5.392841     -0.596862     -0.576268
  C      -4.536154     -1.137011     -1.566587
  C      -3.644845     -2.137920     -1.239060
  C      -3.578464     -2.640380      0.081823
  C      -4.399626     -2.128983      1.066311
  C      -5.318098     -1.093098      0.762883
  C      -3.413938      6.749618      6.044226
  C      -3.368763      7.718589      4.848415
  C      -4.229366      7.256179      3.672127
  C      -5.711665      7.213535      3.942480
  N      -6.212725      8.118507      4.778009
  C      -7.555512      8.113787      4.980217
  N      -8.455134      7.323673      4.427589
  C      -7.969416      6.379807      3.562517
  C      -8.878213      5.499817      2.925707
  C      -8.411281      4.519715      2.073861
  C      -7.026007      4.380103      1.832244
  C      -6.118693      5.235285      2.426160
  C      -6.567018      6.261967      3.297302
  C      -5.902027      3.463262      7.608671
  C      -6.548232      4.429005      6.613368
  C      -8.070672      4.519283      6.705658
  C      -8.832448      3.603888      5.780603
  N      -8.158718      2.736783      5.039907
  C      -8.865128      1.983179      4.151859
  N     -10.167355      1.987617      3.950440
  C     -10.890779      2.855700      4.722120
  C     -12.296381      2.918379      4.558633
  C     -13.041193      3.804667      5.309587
  C     -12.413967      4.659107      6.246179
  C     -11.045711      4.616500      6.425109
  C     -10.256178      3.712982      5.672056
  H      -4.384978      1.311199      2.618325
  H      -5.651365      1.740985      3.790104
  H      -5.133046     -0.454704      5.018388
  H      -4.059688     -0.881760      3.676904
  H      -6.198303     -1.959745      3.280371
  H      -7.100106     -0.473192      3.620075
  H      -7.779595      1.607714     -0.221895
  H      -4.610124     -0.740891     -2.580289
  H      -2.986832     -2.552724     -2.004575
  H      -2.873695     -3.438725      0.319526
  H      -4.346300     -2.525196      2.080826
  H      -4.461300      6.666938      6.378752
  H      -2.859195      7.216767      6.884093
  H      -2.328334      7.824158      4.501120
  H      -3.702704      8.710588      5.188225
  H      -4.079248      7.934008      2.812241
  H      -3.885112      6.270793      3.341110
  H      -7.926792      8.864067      5.686709
  H      -9.941517      5.616315      3.139412
  H      -9.112972      3.833722      1.596725
  H      -6.667940      3.586403      1.175476
  H      -5.057225      5.120636      2.213269
  H      -5.950746      3.907996      8.624657
  H      -6.491194      2.521359      7.652720
  H      -6.116114      5.428301      6.759027
  H      -6.300686      4.099873      5.579197
  H      -8.396505      4.323325      7.743252
  H      -8.401597      5.546978      6.488274
  H      -8.271429      1.320533      3.514080
  H     -12.757271      2.254035      3.826190
  H     -14.123752      3.852846      5.179438
  H     -13.017882      5.358485      6.826311
  H     -10.569764      5.283274      7.144300
  N      -3.018330      3.985760      3.507989
  N      -2.567607      4.088360      2.470569
97
Coordinates from ORCA-job orca E -6257.899857558391
  N      -3.726417      1.767703      4.585568
  Mo     -3.824156      3.642716      5.401414
  N      -4.544937      3.226266      7.196798
  C      -3.616595      2.739097      8.196879
  C      -2.456438      2.060728      7.472654
  N      -2.025189      2.880732      6.286152
  C      -1.376172      2.028670      5.251378
  C      -2.417378      1.137086      4.559058
  C      -1.147255      4.024460      6.705871
  C      -1.454368      5.263450      5.861475
  N      -2.896746      5.419069      5.807225
  H      -2.071446      0.950327      3.518617
  H      -2.442186      0.141173      5.047450
  H      -0.918946      2.715853      4.529221
  H      -0.571516      1.425414      5.710336
  H      -0.969711      6.136317      6.338575
  H      -0.993945      5.165463      4.856329
  H      -1.393633      4.248206      7.752594
  H      -0.090187      3.712288      6.654292
  H      -4.080130      1.996116      8.875214
  H      -3.247479      3.564271      8.846547
  H      -2.799744      1.097463      7.076145
  H      -1.590238      1.887374      8.133707
  C      -4.696143      1.181688      3.687529
  C      -4.934181     -0.315429      3.941967
  C      -6.157478     -0.879307      3.189376
  C      -6.204176     -0.494390      1.737515
  N      -7.085148      0.439809      1.390082
  C      -7.103974      0.830774      0.088064
  N      -6.338566      0.403502     -0.896199
  C      -5.435891     -0.571857     -0.569556
  C      -4.587878     -1.092856     -1.577394
  C      -3.679649     -2.085629     -1.272265
  C      -3.586795     -2.598603      0.042891
  C      -4.398683     -2.105466      1.044262
  C      -5.334214     -1.078311      0.764027
  C      -3.416073      6.749859      6.045586
  C      -3.362424      7.723883      4.853986
  C      -4.210126      7.265335      3.666744
  C      -5.694037      7.210412      3.925809
  N      -6.208952      8.115814      4.752539
  C      -7.552459      8.097659      4.948862
  N      -8.440470      7.291251      4.400687
  C      -7.940549      6.347334      3.543783
  C      -8.836236      5.449815      2.912885
  C      -8.354904      4.470855      2.067626
  C      -6.967999      4.351172      1.825718
  C      -6.072969      5.222133      2.415422
  C      -6.536121      6.246471      3.281715
  C      -5.908622      3.474517      7.602771
  C      -6.557089      4.424191      6.593670
  C      -8.078737      4.519702      6.691445
  C      -8.847427      3.592467      5.784271
  N      -8.180141      2.708117      5.058245
  C      -8.891848      1.947871      4.179992
  N     -10.193375      1.962178      3.974908
  C     -10.910868      2.845271      4.735007
  C     -12.315754      2.917349      4.568829
  C     -13.054223      3.818815      5.307883
  C     -12.421410      4.679693      6.234782
  C     -11.053685      4.628054      6.415996
  C     -10.270553      3.709198      5.674950
  H      -4.387367      1.314208      2.624022
  H      -5.647870      1.726107      3.807299
  H      -5.090444     -0.472989      5.021131
  H      -4.032540     -0.880436      3.660920
  H      -6.165119     -1.976408      3.286637
  H      -7.077303     -0.502377      3.654887
  H      -7.845994      1.597520     -0.159761
  H      -4.682484     -0.689055     -2.586302
  H      -3.028588     -2.485651     -2.051466
  H      -2.869056     -3.390459      0.262841
  H      -4.325047     -2.509614      2.054331
  H      -4.465944      6.664451      6.371735
  H      -2.869232      7.215872      6.891372
  H      -2.319010      7.835020      4.517710
  H      -3.704126      8.712495      5.196150
  H      -4.057978      7.951588      2.813926
  H      -3.856781      6.285148      3.330080
  H      -7.935381      8.851367      5.645469
  H      -9.901116      5.552361      3.125924
  H      -9.046277      3.771021      1.595498
  H      -6.599529      3.560443      1.171146
  H      -5.010272      5.122724      2.201813
  H      -5.956975      3.933449      8.612563
  H      -6.497349      2.533115      7.660046
  H      -6.121429      5.425046      6.718083
  H      -6.314312      4.073457      5.565127
  H      -8.399624      4.340626      7.733770
  H      -8.407596      5.544856      6.460054
  H      -8.302490      1.271496      3.553009
  H     -12.781101      2.247954      3.843818
  H     -14.136257      3.874186      5.175890
  H     -13.020330      5.391099      6.805320
  H     -10.572913      5.300204      7.126903
  N      -3.003193      3.987087      3.514445
  N      -2.538524      4.090581      2.483292
97
Coordinates from ORCA-job orca E -6257.899878438015
  N      -3.721854      1.771183      4.592970
  Mo     -3.822713      3.647692      5.403200
  N      -4.554867      3.236497      7.195277
  C      -3.633198      2.748977      8.201370
  C      -2.470719      2.066844      7.484803
  N      -2.030125      2.885839      6.301341
  C      -1.374450      2.033887      5.270808
  C      -2.410705      1.143936      4.568812
  C      -1.154327      4.029020      6.726817
  C      -1.453746      5.267454      5.878713
  N      -2.895342      5.423116      5.812509
  H      -2.059990      0.963915      3.528787
  H      -2.436217      0.145572      5.051710
  H      -0.911413      2.721450      4.552757
  H      -0.573432      1.430136      5.735337
  H      -0.972704      6.141216      6.357637
  H      -0.985386      5.167558      4.877316
  H      -1.409059      4.254317      7.771211
  H      -0.097233      3.715548      6.684295
  H      -4.103141      2.008331      8.877910
  H      -3.266092      3.574391      8.851907
  H      -2.815122      1.105090      7.085503
  H      -1.609318      1.890244      8.151260
  C      -4.690527      1.177628      3.698476
  C      -4.906847     -0.324477      3.943315
  C      -6.138163     -0.894652      3.208975
  C      -6.219692     -0.495223      1.762402
  N      -7.124272      0.425975      1.442503
  C      -7.176060      0.830915      0.145821
  N      -6.421890      0.429629     -0.857757
  C      -5.495280     -0.532484     -0.559960
  C      -4.657377     -1.025921     -1.589865
  C      -3.725743     -2.005577     -1.314236
  C      -3.598446     -2.532436     -0.007562
  C      -4.399608     -2.065853      1.015022
  C      -5.358683     -1.052491      0.765381
  C      -3.417791      6.753195      6.046510
  C      -3.349956      7.730641      4.858481
  C      -4.177784      7.273917      3.656298
  C      -5.664179      7.203751      3.897061
  N      -6.198689      8.112187      4.707988
  C      -7.543394      8.077818      4.893076
  N      -8.414901      7.248821      4.352085
  C      -7.894936      6.301901      3.510672
  C      -8.772138      5.380324      2.888638
  C      -8.270421      4.399286      2.057661
  C      -6.881221      4.303808      1.818901
  C      -6.003677      5.197319      2.401147
  C      -6.487621      6.221823      3.256028
  C      -5.917840      3.493141      7.597636
  C      -6.569930      4.416672      6.567309
  C      -8.090641      4.519428      6.673531
  C      -8.868302      3.577011      5.790264
  N      -8.208740      2.672380      5.082407
  C      -8.927042      1.901375      4.218935
  N     -10.228066      1.925072      4.011309
  C     -10.938317      2.827041      4.756038
  C     -12.342666      2.907633      4.588680
  C     -13.073828      3.826575      5.313309
  C     -12.434188      4.697015      6.226479
  C     -11.066744      4.637815      6.407985
  C     -10.290899      3.701421      5.681304
  H      -4.393231      1.320579      2.632902
  H      -5.648245      1.708721      3.829492
  H      -5.041817     -0.494252      5.023577
  H      -4.004475     -0.876358      3.639986
  H      -6.130389     -1.992885      3.293492
  H      -7.052581     -0.533829      3.697220
  H      -7.937751      1.585529     -0.078515
  H      -4.778741     -0.611926     -2.591739
  H      -3.082701     -2.384320     -2.110599
  H      -2.862679     -3.313809      0.189121
  H      -4.299098     -2.480387      2.018504
  H      -4.471506      6.666144      6.359957
  H      -2.882087      7.218385      6.899997
  H      -2.302083      7.847464      4.538442
  H      -3.701365      8.716194      5.199866
  H      -4.020864      7.969470      2.811920
  H      -3.811413      6.300019      3.315722
  H      -7.942717      8.836157      5.575257
  H      -9.839288      5.466125      3.097606
  H      -8.947427      3.680286      1.593414
  H      -6.497571      3.514264      1.171554
  H      -4.939247      5.116663      2.188773
  H      -5.964226      3.975606      8.596662
  H      -6.505579      2.552767      7.678024
  H      -6.130030      5.419356      6.659095
  H      -6.334711      4.033544      5.548409
  H      -8.404442      4.363023      7.721731
  H      -8.417652      5.540686      6.423308
  H      -8.343292      1.207563      3.605953
  H     -12.813476      2.230150      3.874820
  H     -14.155482      3.888311      5.180770
  H     -13.027448      5.421765      6.786020
  H     -10.580500      5.317001      7.108378
  N      -2.979523      3.987798      3.526584
  N      -2.492901      4.089656      2.505389
97
Coordinates from ORCA-job orca E -6257.899888291739
  N      -3.722890      1.772116      4.592870
  Mo     -3.822523      3.648605      5.402625
  N      -4.559386      3.239533      7.193075
  C      -3.640709      2.750630      8.201337
  C      -2.477489      2.066887      7.487408
  N      -2.032998      2.884937      6.305068
  C      -1.376458      2.031888      5.275990
  C      -2.412357      1.143535      4.571280
  C      -1.156943      4.027268      6.731752
  C      -1.452745      5.265967      5.882734
  N      -2.893932      5.423070      5.812778
  H      -2.059294      0.963923      3.532010
  H      -2.440115      0.144952      5.053540
  H      -0.910333      2.718489      4.559102
  H      -0.577551      1.426754      5.742380
  H      -0.972272      6.139087      6.363368
  H      -0.981604      5.166078      4.882644
  H      -1.413798      4.253496      7.775415
  H      -0.100138      3.712605      6.691781
  H      -4.113381      2.010459      8.876442
  H      -3.274226      3.575383      8.852995
  H      -2.822857      1.105817      7.087310
  H      -1.618062      1.888509      8.155954
  C      -4.690777      1.178089      3.697703
  C      -4.906369     -0.324175      3.942678
  C      -6.137840     -0.896328      3.210273
  C      -6.224436     -0.496542      1.764072
  N      -7.135827      0.418551      1.446351
  C      -7.191854      0.824713      0.150143
  N      -6.435497      0.430789     -0.854577
  C      -5.501524     -0.524813     -0.559076
  C      -4.660190     -1.009492     -1.590321
  C      -3.720543     -1.982144     -1.317105
  C      -3.588566     -2.510588     -0.011532
  C      -4.393094     -2.052470      1.012319
  C      -5.360314     -1.046247      0.765252
  C      -3.415649      6.754135      6.042398
  C      -3.341218      7.729379      4.853355
  C      -4.165382      7.272183      3.648778
  C      -5.652065      7.202475      3.887108
  N      -6.186943      8.112882      4.695563
  C      -7.531324      8.077058      4.882288
  N      -8.401973      7.243991      4.346420
  C      -7.881811      6.295806      3.506688
  C      -8.758232      5.370264      2.889712
  C      -8.256218      4.389090      2.059219
  C      -6.867577      4.297786      1.815110
  C      -5.990849      5.194786      2.392903
  C      -6.474974      6.218574      3.248585
  C      -5.922764      3.497784      7.593205
  C      -6.574643      4.413821      6.556466
  C      -8.094949      4.521161      6.664882
  C      -8.876539      3.574509      5.789707
  N      -8.220021      2.667056      5.082731
  C      -8.941756      1.892438      4.225437
  N     -10.243500      1.916199      4.022225
  C     -10.950639      2.821191      4.766318
  C     -12.355589      2.901482      4.604081
  C     -13.083937      3.822354      5.329089
  C     -12.440814      4.695013      6.237593
  C     -11.072650      4.636598      6.413679
  C     -10.299585      3.698439      5.686284
  H      -4.392490      1.320331      2.632282
  H      -5.648990      1.708930      3.827676
  H      -5.039913     -0.494191      5.023118
  H      -4.003760     -0.875300      3.638593
  H      -6.127514     -1.994649      3.294154
  H      -7.051918     -0.537592      3.700785
  H      -7.959262      1.573836     -0.072620
  H      -4.785236     -0.594330     -2.591288
  H      -3.074772     -2.354144     -2.114501
  H      -2.846524     -3.286430      0.183413
  H      -4.288550     -2.467955      2.015003
  H      -4.470930      6.668618      6.351057
  H      -2.883398      7.219948      6.897773
  H      -2.292014      7.843907      4.536826
  H      -3.691747      8.716103      5.192198
  H      -4.005953      7.968319      2.805380
  H      -3.798400      6.298348      3.308663
  H      -7.931122      8.837889      5.561301
  H      -9.824893      5.453199      3.102217
  H      -8.932592      3.666974      1.598873
  H      -6.484204      3.509016      1.166474
  H      -4.927065      5.118009      2.175696
  H      -5.969656      3.986752      8.589070
  H      -6.509274      2.557183      7.679549
  H      -6.132018      5.416236      6.638615
  H      -6.342086      4.020993      5.540838
  H      -8.407299      4.375349      7.714890
  H      -8.420047      5.540990      6.405748
  H      -8.360633      1.195618      3.613287
  H     -12.829263      2.221852      3.894248
  H     -14.166087      3.883766      5.200631
  H     -13.031967      5.420892      6.797975
  H     -10.583757      5.316977      7.111039
  N      -2.971407      3.987350      3.529467
  N      -2.478952      4.091498      2.511301
97
Coordinates from ORCA-job orca E -6257.899897261134
  N      -3.722717      1.773305      4.590124
  Mo     -3.822176      3.649074      5.400565
  N      -4.563021      3.240378      7.189316
  C      -3.645939      2.751335      8.199113
  C      -2.481544      2.067492      7.487098
  N      -2.034846      2.885293      6.305691
  C      -1.377441      2.031635      5.277656
  C      -2.412887      1.143706      4.571368
  C      -1.159459      4.027673      6.733241
  C      -1.454337      5.267227      5.884994
  N      -2.895423      5.424206      5.812436
  H      -2.057201      0.963234      3.533111
  H      -2.442339      0.145413      5.054123
  H      -0.908919      2.717404      4.561627
  H      -0.580168      1.425414      5.745461
  H      -0.975167      6.139429      6.368628
  H      -0.981083      5.169645      4.885763
  H      -1.416673      4.253181      7.776959
  H      -0.102553      3.713369      6.693492
  H      -4.119658      2.011105      8.873357
  H      -3.280613      3.575981      8.851415
  H      -2.826575      1.106490      7.086577
  H      -1.623433      1.888677      8.157238
  C      -4.690732      1.178867      3.695061
  C      -4.907521     -0.322917      3.941712
  C      -6.139371     -0.895242      3.210411
  C      -6.228954     -0.495237      1.764439
  N      -7.145231      0.415353      1.448235
  C      -7.204003      0.822603      0.152382
  N      -6.445608      0.434397     -0.852905
  C      -5.506373     -0.516527     -0.558966
  C      -4.662385     -0.994492     -1.591110
  C      -3.717337     -1.962410     -1.319801
  C      -3.583032     -2.492957     -0.015288
  C      -4.390303     -2.041452      1.009346
  C      -5.362490     -1.039565      0.764473
  C      -3.417814      6.755037      6.042709
  C      -3.337886      7.731214      4.855130
  C      -4.155612      7.273438      3.646099
  C      -5.642907      7.200150      3.879330
  N      -6.182946      8.112722      4.682032
  C      -7.527650      8.073433      4.865135
  N      -8.394027      7.235212      4.330592
  C      -7.868559      6.285027      3.496481
  C      -8.740132      5.353943      2.881153
  C      -8.232342      4.370244      2.057313
  C      -6.842687      4.281980      1.817588
  C      -5.970925      5.185184      2.392985
  C      -6.460862      6.211189      3.242661
  C      -5.926959      3.497920      7.588000
  C      -6.578619      4.410095      6.548218
  C      -8.098587      4.521603      6.660010
  C      -8.884836      3.572722      5.791326
  N      -8.232589      2.661992      5.084665
  C      -8.958953      1.884294      4.234252
  N     -10.261559      1.908871      4.036504
  C     -10.964188      2.818483      4.779312
  C     -12.369649      2.900152      4.622531
  C     -13.093777      3.824661      5.347098
  C     -12.445654      4.699750      6.249638
  C     -11.076858      4.640444      6.420071
  C     -10.308049      3.698523      5.692995
  H      -4.390905      1.319428      2.629936
  H      -5.648796      1.710329      3.823613
  H      -5.040549     -0.492068      5.022370
  H      -4.005261     -0.874890      3.638068
  H      -6.129310     -1.993567      3.294910
  H      -7.052788     -0.535994      3.701937
  H      -7.975370      1.567870     -0.069540
  H      -4.789618     -0.578002     -2.591269
  H      -3.069371     -2.329317     -2.117761
  H      -2.837041     -3.265338      0.178265
  H      -4.283866     -2.458882      2.011040
  H      -4.474505      6.668939      6.346303
  H      -2.889380      7.219063      6.901430
  H      -2.287258      7.846648      4.543533
  H      -3.690096      8.717827      5.192358
  H      -3.993870      7.971837      2.805070
  H      -3.784854      6.301139      3.306115
  H      -7.932046      8.836463      5.538967
  H      -9.807710      5.434472      3.089902
  H      -8.905079      3.643748      1.598518
  H      -6.454630      3.491040      1.174326
  H      -4.906401      5.111614      2.178358
  H      -5.974829      3.989707      8.582468
  H      -6.511545      2.556405      7.676958
  H      -6.133683      5.412073      6.625349
  H      -6.348491      4.012042      5.534542
  H      -8.409056      4.383063      7.711413
  H      -8.422170      5.540641      6.395222
  H      -8.381603      1.183703      3.622843
  H     -12.847244      2.218331      3.917470
  H     -14.176329      3.887129      5.222803
  H     -13.033506      5.428325      6.810030
  H     -10.584284      5.322376      7.113339
  N      -2.963815      3.988469      3.530527
  N      -2.466791      4.096086      2.515004
97
Coordinates from ORCA-job orca E -6257.899901691540
  N      -3.719809      1.773802      4.587579
  Mo     -3.819963      3.648982      5.399028
  N      -4.563536      3.239100      7.186310
  C      -3.647635      2.749668      8.197055
  C      -2.481782      2.066908      7.486286
  N      -2.033837      2.885185      6.305667
  C      -1.375355      2.031419      5.278318
  C      -2.410372      1.143733      4.570715
  C      -1.159220      4.027729      6.734255
  C      -1.454049      5.268163      5.887030
  N      -2.895116      5.424597      5.812737
  H      -2.052738      0.962635      3.533162
  H      -2.440724      0.145480      5.053560
  H      -0.904788      2.716722      4.563246
  H      -0.579481      1.424176      5.747203
  H      -0.976141      6.139545      6.373521
  H      -0.979089      5.173125      4.888421
  H      -1.416183      4.252116      7.778265
  H      -0.102139      3.714072      6.694202
  H      -4.121682      2.008581      8.870141
  H      -3.283867      3.573934      8.850671
  H      -2.825508      1.105690      7.085204
  H      -1.624578      1.888385      8.157689
  C      -4.687753      1.179378      3.692337
  C      -4.906577     -0.321790      3.941219
  C      -6.137989     -0.894150      3.209238
  C      -6.227712     -0.494493      1.763181
  N      -7.145171      0.414859      1.446755
  C      -7.203567      0.822360      0.150828
  N      -6.443831      0.435544     -0.853994
  C      -5.503520     -0.514298     -0.559718
  C      -4.658300     -0.990663     -1.591548
  C      -3.712524     -1.957877     -1.320194
  C      -3.579114     -2.489304     -0.015928
  C      -4.387539     -2.039202      1.008399
  C      -5.360078     -1.037715      0.763586
  C      -3.418271      6.755503      6.041387
  C      -3.336890      7.730144      4.852747
  C      -4.154849      7.271485      3.643861
  C      -5.642163      7.200088      3.877956
  N      -6.180843      8.115964      4.677885
  C      -7.525420      8.078686      4.862025
  N      -8.392914      7.239625      4.330706
  C      -7.868896      6.286073      3.499552
  C      -8.741820      5.353906      2.887797
  C      -8.235409      4.366559      2.067597
  C      -6.845936      4.275319      1.827873
  C      -5.973028      5.179866      2.399497
  C      -6.461424      6.209732      3.245374
  C      -5.928138      3.495681      7.583294
  C      -6.579386      4.404838      6.540811
  C      -8.098976      4.520130      6.654870
  C      -8.888533      3.569853      5.790612
  N      -8.239358      2.655740      5.085575
  C      -8.968477      1.876721      4.238873
  N     -10.271362      1.903126      4.043085
  C     -10.970858      2.817103      4.783526
  C     -12.376270      2.901572      4.628110
  C     -13.097404      3.830266      5.350298
  C     -12.446051      4.706966      6.248978
  C     -11.077239      4.645142      6.418002
  C     -10.311497      3.698797      5.693407
  H      -4.385884      1.318360      2.627624
  H      -5.645695      1.711621      3.818614
  H      -5.040927     -0.488715      5.022042
  H      -4.004519     -0.875348      3.639854
  H      -6.128766     -1.992421      3.294763
  H      -7.051452     -0.533956      3.700039
  H      -7.975858      1.566452     -0.071838
  H      -4.785231     -0.573769     -2.591578
  H      -3.063541     -2.323736     -2.117781
  H      -2.832875     -3.261421      0.177706
  H      -4.282046     -2.457875      2.009694
  H      -4.475437      6.669455      6.343278
  H      -2.891202      7.220141      6.900565
  H      -2.286005      7.844049      4.541325
  H      -3.687631      8.717992      5.187725
  H      -3.992523      7.969564      2.802755
  H      -3.784669      6.298747      3.304788
  H      -7.928638      8.843481      5.534544
  H      -9.809346      5.436476      3.096235
  H      -8.909252      3.639393      1.611431
  H      -6.458628      3.481215      1.188149
  H      -4.908795      5.104856      2.184144
  H      -5.977860      3.989989      8.576494
  H      -6.511198      2.553429      7.674407
  H      -6.132784      5.406293      6.614722
  H      -6.351206      4.003005      5.528471
  H      -8.408277      4.386551      7.707177
  H      -8.420960      5.538706      6.386250
  H      -8.393576      1.172416      3.629373
  H     -12.856324      2.218441      3.925956
  H     -14.179925      3.894859      5.226937
  H     -13.031515      5.438906      6.807509
  H     -10.582361      5.328444      7.108302
  N      -2.957843      3.989294      3.530980
  N      -2.458759      4.099900      2.516806
97
Coordinates from ORCA-job orca E -6257.899906499492
  N      -3.713540      1.776020      4.584303
  Mo     -3.816829      3.649955      5.396970
  N      -4.565732      3.238245      7.181651
  C      -3.651909      2.748912      8.194336
  C      -2.483560      2.067585      7.486440
  N      -2.032882      2.887073      6.307701
  C      -1.371127      2.034415      5.281500
  C      -2.403846      1.146750      4.570205
  C      -1.160452      4.030059      6.739539
  C      -1.454791      5.271723      5.893726
  N      -2.895739      5.426342      5.814946
  H      -2.042968      0.966427      3.533574
  H      -2.434788      0.148053      5.052128
  H      -0.898160      2.720285      4.568587
  H      -0.576823      1.426567      5.752268
  H      -0.979763      6.142538      6.384158
  H      -0.976254      5.179953      4.896541
  H      -1.418911      4.252349      7.783621
  H      -0.102911      3.717765      6.700642
  H      -4.127032      2.006995      8.865799
  H      -3.290695      3.573064      8.849537
  H      -2.825184      1.106288      7.083764
  H      -1.628236      1.889231      8.160308
  C      -4.681177      1.179689      3.689957
  C      -4.898116     -0.321559      3.940548
  C      -6.131780     -0.894814      3.213070
  C      -6.229499     -0.493086      1.768070
  N      -7.152359      0.412811      1.457584
  C      -7.218481      0.822443      0.162672
  N      -6.461432      0.440982     -0.846234
  C      -5.515900     -0.505705     -0.558068
  C      -4.673583     -0.976569     -1.594712
  C      -3.723130     -1.941026     -1.329776
  C      -3.582174     -2.474883     -0.027298
  C      -4.387414     -2.029806      1.001695
  C      -5.364482     -1.031184      0.763517
  C      -3.421770      6.756157      6.043393
  C      -3.336161      7.732577      4.856500
  C      -4.148047      7.275114      3.642584
  C      -5.636089      7.199113      3.871077
  N      -6.180928      8.117150      4.664457
  C      -7.525821      8.075479      4.844885
  N      -8.388295      7.229784      4.315780
  C      -7.857942      6.273799      3.491442
  C      -8.725172      5.334063      2.883074
  C      -8.212237      4.343823      2.070421
  C      -6.821961      4.257499      1.834215
  C      -5.954531      5.169643      2.402418
  C      -6.449454      6.202201      3.241309
  C      -5.931204      3.493526      7.576507
  C      -6.583568      4.396785      6.529834
  C      -8.102471      4.517057      6.648593
  C      -8.897786      3.563295      5.793406
  N      -8.254050      2.640645      5.094549
  C      -8.987882      1.859293      4.254215
  N     -10.290706      1.891270      4.058785
  C     -10.984875      2.814002      4.793375
  C     -12.389907      2.904804      4.638153
  C     -13.105762      3.842163      5.354347
  C     -12.449197      4.721528      6.246673
  C     -11.080646      4.653696      6.415392
  C     -10.320236      3.698454      5.696836
  H      -4.379678      1.318358      2.625122
  H      -5.639957      1.710530      3.815536
  H      -5.028829     -0.487545      5.021932
  H      -3.996691     -0.874865      3.636872
  H      -6.120866     -1.993166      3.297291
  H      -7.043481     -0.536359      3.708432
  H      -7.995157      1.563410     -0.055284
  H      -4.806643     -0.558098     -2.593273
  H      -3.076357     -2.302824     -2.130965
  H      -2.832559     -3.244972      0.161315
  H      -4.276244     -2.450703      2.001450
  H      -4.480238      6.668128      6.340153
  H      -2.899430      7.220039      6.905822
  H      -2.283928      7.848261      4.550226
  H      -3.689436      8.719836      5.190537
  H      -3.984398      7.977070      2.805052
  H      -3.773483      6.304712      3.302025
  H      -7.934232      8.842065      5.512254
  H      -9.793644      5.412963      3.088161
  H      -8.881709      3.610831      1.617044
  H      -6.429315      3.461391      1.200393
  H      -4.889768      5.099258      2.188738
  H      -5.982946      3.992148      8.567544
  H      -6.512030      2.550320      7.671577
  H      -6.134689      5.397754      6.596724
  H      -6.358888      3.987654      5.519846
  H      -8.408538      4.391662      7.702850
  H      -8.422464      5.534568      6.373838
  H      -8.417095      1.147512      3.649670
  H     -12.873943      2.219479      3.940845
  H     -14.187994      3.911571      5.231083
  H     -13.030452      5.460418      6.800423
  H     -10.581915      5.339379      7.100553
  N      -2.946971      3.993396      3.533461
  N      -2.441860      4.109086      2.522853
97
Coordinates from ORCA-job orca E -6257.899915325047
  N      -3.700784      1.781866      4.572638
  Mo     -3.810558      3.651883      5.391205
  N      -4.566734      3.232814      7.171329
  C      -3.654811      2.743376      8.185680
  C      -2.482130      2.066741      7.480804
  N      -2.028903      2.890359      6.305780
  C      -1.362013      2.041650      5.279524
  C      -2.390873      1.153758      4.562702
  C      -1.160498      4.034076      6.744086
  C      -1.456071      5.278976      5.903326
  N      -2.897069      5.429637      5.819090
  H      -2.025353      0.974398      3.527488
  H      -2.422302      0.154439      5.043509
  H      -0.887433      2.730182      4.570261
  H      -0.568722      1.433381      5.751472
  H      -0.985815      6.148439      6.400907
  H      -0.972872      5.194268      4.907761
  H      -1.420504      4.250688      7.788966
  H      -0.101969      3.725026      6.705312
  H      -4.130230      1.998641      8.853892
  H      -3.298064      3.566898      8.844219
  H      -2.819178      1.105300      7.074603
  H      -1.629089      1.889098      8.157771
  C      -4.667691      1.183751      3.678880
  C      -4.886629     -0.316350      3.935671
  C      -6.123125     -0.890527      3.213682
  C      -6.226725     -0.491912      1.768167
  N      -7.151432      0.412637      1.459243
  C      -7.223026      0.818878      0.163493
  N      -6.469611      0.435425     -0.847421
  C      -5.522673     -0.510451     -0.560702
  C      -4.684728     -0.983961     -1.599597
  C      -3.733435     -1.948088     -1.336103
  C      -3.587259     -2.478493     -0.032807
  C      -4.387869     -2.030366      0.998439
  C      -5.365791     -1.032315      0.761593
  C      -3.428104      6.757104      6.049426
  C      -3.338753      7.737644      4.866257
  C      -4.145464      7.284064      3.646890
  C      -5.634005      7.203732      3.870673
  N      -6.184534      8.125229      4.656185
  C      -7.529598      8.079590      4.833684
  N      -8.387529      7.226846      4.308181
  C      -7.851285      6.267094      3.492090
  C      -8.713297      5.319403      2.888604
  C      -8.194338      4.324537      2.085370
  C      -6.803373      4.241792      1.853080
  C      -5.940915      5.162275      2.415905
  C      -6.441821      6.199330      3.245857
  C      -5.934318      3.481399      7.563605
  C      -6.589001      4.382984      6.517103
  C      -8.106842      4.509529      6.642588
  C      -8.910410      3.554136      5.796952
  N      -8.274749      2.619953      5.106042
  C      -9.015512      1.838238      4.272337
  N     -10.317901      1.880129      4.075896
  C     -11.004162      2.814295      4.803386
  C     -12.408304      2.916188      4.646897
  C     -13.116228      3.865272      5.355468
  C     -12.452181      4.745590      6.241371
  C     -11.084340      4.666960      6.411313
  C     -10.331923      3.699754      5.700321
  H      -4.364509      1.319000      2.614124
  H      -5.626371      1.715833      3.800181
  H      -5.015489     -0.476612      5.018090
  H      -3.986712     -0.872714      3.633088
  H      -6.112846     -1.988664      3.300378
  H      -7.032720     -0.530448      3.711665
  H      -8.001014      1.558809     -0.053441
  H      -4.821959     -0.568235     -2.598711
  H      -3.089944     -2.312160     -2.138877
  H      -2.837186     -3.248422      0.154748
  H      -4.272785     -2.448805      1.998776
  H      -4.487967      6.665023      6.340119
  H      -2.911720      7.219187      6.916322
  H      -2.285321      7.855448      4.564862
  H      -3.694371      8.723893      5.200940
  H      -3.981011      7.991701      2.814395
  H      -3.766947      6.316531      3.302907
  H      -7.942855      8.849139      5.494623
  H      -9.782673      5.395523      3.089986
  H      -8.859721      3.585313      1.636099
  H      -6.405578      3.442132      1.227105
  H      -4.875679      5.095818      2.203781
  H      -5.990526      3.979152      8.554926
  H      -6.510719      2.535413      7.657127
  H      -6.137326      5.383029      6.581867
  H      -6.368708      3.971586      5.507367
  H      -8.408488      4.391746      7.699067
  H      -8.423590      5.526609      6.363000
  H      -8.450877      1.116784      3.673811
  H     -12.898010      2.229927      3.954457
  H     -14.197774      3.943141      5.231145
  H     -13.027058      5.493992      6.788945
  H     -10.580140      5.354057      7.091021
  N      -2.932437      4.006108      3.533957
  N      -2.422298      4.134051      2.527394
97
Coordinates from ORCA-job orca E -6257.899926730379
  N      -3.686029      1.791162      4.560620
  Mo     -3.803590      3.656971      5.385975
  N      -4.568807      3.227767      7.160382
  C      -3.659921      2.736815      8.176624
  C      -2.482282      2.065937      7.475078
  N      -2.025354      2.895756      6.305652
  C      -1.351501      2.053063      5.278898
  C      -2.375059      1.165766      4.553625
  C      -1.161700      4.039660      6.753501
  C      -1.457162      5.288746      5.918853
  N      -2.898048      5.435222      5.827233
  H      -2.004694      0.990651      3.519393
  H      -2.406155      0.164566      5.030671
  H      -0.875279      2.745920      4.574955
  H      -0.559119      1.444547      5.752009
  H      -0.992581      6.156718      6.424381
  H      -0.967970      5.211502      4.925520
  H      -1.425484      4.249245      7.798859
  H      -0.102173      3.733828      6.716526
  H      -4.136568      1.988293      8.839830
  H      -3.308376      3.558665      8.840166
  H      -2.814408      1.105237      7.063106
  H      -1.632177      1.887841      8.155607
  C      -4.651806      1.190241      3.667721
  C      -4.869126     -0.309568      3.928159
  C      -6.110169     -0.884620      3.214886
  C      -6.223549     -0.487724      1.769622
  N      -7.149609      0.417253      1.465899
  C      -7.230330      0.821029      0.169913
  N      -6.484793      0.434826     -0.845818
  C      -5.536777     -0.511564     -0.564274
  C      -4.707389     -0.988539     -1.608404
  C      -3.755450     -1.953433     -1.349864
  C      -3.599846     -2.480868     -0.046492
  C      -4.391892     -2.029235      0.989813
  C      -5.370517     -1.030661      0.757904
  C      -3.434483      6.760693      6.055912
  C      -3.340309      7.744064      4.875500
  C      -4.140363      7.293719      3.650137
  C      -5.629359      7.207246      3.868015
  N      -6.187481      8.133440      4.642628
  C      -7.532559      8.081424      4.817505
  N      -8.384024      7.217463      4.299514
  C      -7.839960      6.252770      3.494551
  C      -8.694634      5.292514      2.900643
  C      -8.167841      4.291763      2.109682
  C      -6.776413      4.216639      1.879085
  C      -5.920830      5.149863      2.431867
  C      -6.429551      6.192016      3.250900
  C      -5.937924      3.471320      7.550003
  C      -6.596395      4.365591      6.499862
  C      -8.112761      4.500454      6.634248
  C      -8.926223      3.540812      5.803256
  N      -8.299917      2.588933      5.127895
  C      -9.048191      1.804395      4.303710
  N     -10.349299      1.859410      4.102366
  C     -11.026445      2.810931      4.815803
  C     -12.428936      2.926976      4.654223
  C     -13.127633      3.893314      5.348466
  C     -12.455630      4.777275      6.224733
  C     -11.089164      4.685123      6.399225
  C     -10.346068      3.700295      5.702756
  H      -4.349604      1.324746      2.602579
  H      -5.611350      1.721138      3.787307
  H      -4.992473     -0.466688      5.011680
  H      -3.970930     -0.866775      3.622221
  H      -6.099137     -1.982700      3.302228
  H      -7.016373     -0.524461      3.718785
  H      -8.009056      1.561486     -0.042605
  H      -4.851686     -0.575004     -2.607413
  H      -3.118563     -2.320278     -2.156630
  H      -2.849307     -3.251309      0.137143
  H      -4.269507     -2.445171      1.990290
  H      -4.496011      6.664846      6.339667
  H      -2.925228      7.222784      6.927012
  H      -2.285455      7.864169      4.580111
  H      -3.699460      8.729054      5.210377
  H      -3.975538      8.007274      2.822839
  H      -3.756754      6.329582      3.302666
  H      -7.952251      8.855593      5.468886
  H      -9.764790      5.363433      3.099655
  H      -8.827400      3.542564      1.668460
  H      -6.372254      3.412985      1.262389
  H      -4.855379      5.090005      2.219388
  H      -5.997621      3.973216      8.539164
  H      -6.509937      2.523098      7.647161
  H      -6.140664      5.364635      6.554973
  H      -6.383360      3.945305      5.492466
  H      -8.407897      4.393763      7.693896
  H      -8.425756      5.516519      6.347516
  H      -8.490536      1.067743      3.717493
  H     -12.924719      2.237458      3.969386
  H     -14.207911      3.981950      5.220287
  H     -13.023142      5.539376      6.760939
  H     -10.579095      5.375479      7.071195
  N      -2.913010      4.022805      3.537780
  N      -2.393952      4.162001      2.537284
97
Coordinates from ORCA-job orca E -6257.899941064879
  N      -3.655038      1.819063      4.524148
  Mo     -3.788580      3.672178      5.370984
  N      -4.571179      3.215646      7.132614
  C      -3.666882      2.719601      8.150179
  C      -2.479706      2.062760      7.452955
  N      -2.016964      2.908827      6.297295
  C      -1.330013      2.081942      5.266345
  C      -2.343232      1.196733      4.524559
  C      -1.162960      4.051611      6.767541
  C      -1.459620      5.311537      5.949973
  N      -2.900315      5.449670      5.846082
  H      -1.963438      1.028598      3.492692
  H      -2.375292      0.192391      4.995402
  H      -0.853965      2.786055      4.573461
  H      -0.537152      1.473470      5.738556
  H      -1.005799      6.175250      6.472264
  H      -0.960498      5.251332      4.960181
  H      -1.434186      4.243261      7.814422
  H      -0.101451      3.752639      6.732489
  H      -4.144930      1.961783      8.801880
  H      -3.325170      3.536491      8.825137
  H      -2.801632      1.104725      7.026923
  H      -1.634784      1.882320      8.139267
  C      -4.617560      1.215448      3.630612
  C      -4.846552     -0.280008      3.906315
  C      -6.097213     -0.850797      3.206826
  C      -6.214266     -0.469320      1.757713
  N      -7.124850      0.449616      1.448354
  C      -7.208986      0.834900      0.146959
  N      -6.481359      0.417387     -0.869436
  C      -5.549423     -0.542760     -0.581479
  C      -4.740017     -1.053907     -1.625138
  C      -3.804499     -2.032713     -1.358867
  C      -3.644994     -2.539985     -0.048078
  C      -4.417733     -2.055259      0.987835
  C      -5.380197     -1.042871      0.747446
  C      -3.447505      6.770292      6.076155
  C      -3.346015      7.764220      4.905253
  C      -4.135467      7.326058      3.668124
  C      -5.624669      7.226720      3.876813
  N      -6.196097      8.157258      4.636495
  C      -7.540576      8.090771      4.809886
  N      -8.379899      7.206494      4.306022
  C      -7.822096      6.237512      3.515861
  C      -8.663138      5.255306      2.939172
  C      -8.122880      4.248671      2.164428
  C      -6.731607      4.192251      1.930398
  C      -5.888626      5.147748      2.465121
  C      -6.410845      6.193631      3.271390
  C      -5.944332      3.440873      7.518562
  C      -6.611621      4.337487      6.476600
  C      -8.125540      4.481260      6.627870
  C      -8.953230      3.515873      5.818663
  N      -8.340131      2.536391      5.170536
  C      -9.098573      1.747672      4.360025
  N     -10.396630      1.822548      4.147062
  C     -11.060980      2.800814      4.835979
  C     -12.460112      2.938518      4.662234
  C     -13.145761      3.931391      5.331565
  C     -12.463662      4.820855      6.194455
  C     -11.100065      4.708023      6.379952
  C     -10.370072      3.696310      5.708674
  H      -4.310699      1.339519      2.565555
  H      -5.574910      1.753307      3.737978
  H      -4.967099     -0.422219      4.992226
  H      -3.954888     -0.848832      3.602860
  H      -6.095754     -1.948009      3.304671
  H      -6.996632     -0.477602      3.712871
  H      -7.974376      1.587885     -0.069826
  H      -4.886240     -0.654941     -2.629745
  H      -3.183218     -2.426005     -2.165353
  H      -2.907008     -3.321045      0.141604
  H      -4.292233     -2.454676      1.994541
  H      -4.511752      6.665487      6.347195
  H      -2.951463      7.229458      6.956420
  H      -2.289134      7.890111      4.619992
  H      -3.712050      8.744718      5.246390
  H      -3.971508      8.054022      2.853372
  H      -3.743243      6.369922      3.308987
  H      -7.971591      8.869922      5.447665
  H      -9.733972      5.313879      3.138266
  H      -8.771409      3.481641      1.737968
  H      -6.316902      3.385456      1.324880
  H      -4.823761      5.103489      2.246789
  H      -6.012487      3.933583      8.511925
  H      -6.506225      2.485816      7.605236
  H      -6.150827      5.334999      6.531228
  H      -6.409486      3.920271      5.466441
  H      -8.408335      4.387036      7.692449
  H      -8.434660      5.496310      6.334751
  H      -8.550979      0.986199      3.797137
  H     -12.963568      2.243862      3.988285
  H     -14.223456      4.036569      5.194234
  H     -13.020728      5.603880      6.710994
  H     -10.582767      5.403309      7.041244
  N      -2.875987      4.071118      3.541995
  N      -2.344280      4.239073      2.552656
97
Coordinates from ORCA-job orca E -6257.899953313803
  N      -3.668177      1.809854      4.535269
  Mo     -3.795840      3.667113      5.376240
  N      -4.569089      3.218330      7.143686
  C      -3.661862      2.722541      8.158854
  C      -2.479283      2.061298      7.457413
  N      -2.020365      2.903120      6.297242
  C      -1.339066      2.072184      5.265819
  C      -2.356526      1.186272      4.531038
  C      -1.162157      4.045692      6.759833
  C      -1.458416      5.301709      5.936276
  N      -2.899401      5.443784      5.840269
  H      -1.982294      1.016404      3.497497
  H      -2.387839      0.182929      5.003871
  H      -0.865902      2.773686      4.568308
  H      -0.544223      1.464954      5.736284
  H      -0.998713      6.167477      6.449741
  H      -0.965605      5.233223      4.943903
  H      -1.431529      4.243815      7.806000
  H      -0.101592      3.743607      6.724283
  H      -4.138891      1.967570      8.814450
  H      -3.315043      3.540312      8.830002
  H      -2.805809      1.103040      7.035440
  H      -1.631299      1.880805      8.139894
  C      -4.631402      1.209118      3.640494
  C      -4.860875     -0.287018      3.910682
  C      -6.107181     -0.856488      3.202401
  C      -6.211686     -0.475251      1.752303
  N      -7.116183      0.446970      1.434971
  C      -7.187989      0.832277      0.132882
  N      -6.454062      0.411260     -0.877509
  C      -5.527959     -0.551876     -0.581563
  C      -4.711570     -1.066167     -1.618371
  C      -3.780998     -2.047282     -1.343966
  C      -3.633445     -2.554314     -0.031636
  C      -4.413472     -2.067033      0.997633
  C      -5.371173     -1.052062      0.748965
  C      -3.440711      6.766908      6.070389
  C      -3.345696      7.757729      4.896215
  C      -4.144790      7.317431      3.666785
  C      -5.633353      7.226087      3.884088
  N      -6.194147      8.150523      4.658844
  C      -7.538458      8.092036      4.837194
  N      -8.386786      7.221840      4.324445
  C      -7.840055      6.259448      3.518622
  C      -8.691494      5.292909      2.930766
  C      -8.162783      4.294149      2.138297
  C      -6.772508      4.229442      1.898979
  C      -5.919446      5.168618      2.445905
  C      -6.430220      6.207106      3.268562
  C      -5.939856      3.451038      7.533676
  C      -6.603507      4.357056      6.497176
  C      -8.119223      4.490741      6.639564
  C      -8.936054      3.531259      5.812544
  N      -8.312438      2.569936      5.147609
  C      -9.062737      1.784767      4.325974
  N     -10.362079      1.847058      4.117184
  C     -11.036559      2.807218      4.821492
  C     -12.437608      2.930630      4.652938
  C     -13.133449      3.905086      5.338659
  C     -12.460181      4.789946      6.213024
  C     -11.094922      4.690855      6.393685
  C     -10.354668      3.697916      5.705921
  H      -4.324969      1.335375      2.575539
  H      -5.587936      1.747545      3.751353
  H      -4.986476     -0.433804      4.995452
  H      -3.967537     -0.854200      3.608941
  H      -6.107228     -1.953681      3.300236
  H      -7.010001     -0.482211      3.701651
  H      -7.948306      1.588540     -0.090111
  H      -4.848287     -0.667107     -2.624320
  H      -3.154408     -2.442637     -2.145349
  H      -2.898931     -3.337040      0.164369
  H      -4.297054     -2.466048      2.005623
  H      -4.502949      6.666592      6.350382
  H      -2.936020      7.227328      6.945149
  H      -2.290736      7.880885      4.602904
  H      -3.707409      8.739127      5.239065
  H      -3.981888      8.038798      2.845889
  H      -3.760026      6.357220      3.309876
  H      -7.960421      8.865998      5.487257
  H      -9.760983      5.357933      3.134951
  H      -8.819372      3.539351      1.702428
  H      -6.367564      3.428642      1.279019
  H      -4.855120      5.116446      2.225921
  H      -6.002153      3.938910      8.529655
  H      -6.508453      2.499513      7.616258
  H      -6.147027      5.355545      6.562394
  H      -6.394486      3.950615      5.483650
  H      -8.408270      4.380423      7.700822
  H      -8.432717      5.507987      6.358430
  H      -8.507214      1.038447      3.750499
  H     -12.934396      2.239896      3.970108
  H     -14.212651      3.999330      5.205468
  H     -13.025477      5.558220      6.742650
  H     -10.584008      5.381856      7.064352
  N      -2.897258      4.055994      3.537312
  N      -2.375810      4.210703      2.540337
97
Coordinates from ORCA-job orca E -6257.899970237247
  N      -3.669023      1.811470      4.536141
  Mo     -3.797543      3.669351      5.376278
  N      -4.576009      3.220345      7.141319
  C      -3.672199      2.722506      8.158701
  C      -2.488028      2.061396      7.459393
  N      -2.025084      2.903968      6.301708
  C      -1.341092      2.073270      5.271752
  C      -2.356799      1.188983      4.532038
  C      -1.167886      4.045921      6.767008
  C      -1.460566      5.302304      5.942601
  N      -2.901202      5.445543      5.843273
  H      -1.980106      1.023178      3.498700
  H      -2.388944      0.184096      5.001303
  H      -0.863995      2.774444      4.576742
  H      -0.548655      1.464741      5.744582
  H      -1.001785      6.167437      6.457880
  H      -0.965177      5.234264      4.951580
  H      -1.440866      4.244279      7.812179
  H      -0.107441      3.743250      6.734915
  H      -4.151735      1.966971      8.811739
  H      -3.327096      3.539080      8.832059
  H      -2.814865      1.104323      7.035094
  H      -1.642185      1.878703      8.143954
  C      -4.632498      1.209249      3.642049
  C      -4.854932     -0.288783      3.906565
  C      -6.102295     -0.859093      3.201327
  C      -6.213606     -0.475996      1.752396
  N      -7.125464      0.440621      1.440210
  C      -7.203745      0.828795      0.139253
  N      -6.470062      0.415427     -0.874393
  C      -5.536502     -0.542077     -0.583860
  C      -4.719399     -1.047308     -1.624641
  C      -3.781114     -2.022541     -1.356111
  C      -3.626780     -2.533112     -0.045850
  C      -4.407462     -2.054766      0.987146
  C      -5.372464     -1.045217      0.744827
  C      -3.441210      6.770014      6.069633
  C      -3.338991      7.759054      4.894770
  C      -4.131185      7.316791      3.661518
  C      -5.620525      7.223810      3.873122
  N      -6.185613      8.151705      4.640683
  C      -7.530234      8.091084      4.815572
  N      -8.374623      7.214864      4.306882
  C      -7.823433      6.248817      3.508440
  C      -8.670424      5.275393      2.925505
  C      -8.136762      4.273207      2.140828
  C      -6.745780      4.212155      1.903812
  C      -5.897290      5.157958      2.445877
  C      -6.413124      6.199531      3.261329
  C      -5.945571      3.460421      7.530217
  C      -6.608583      4.353763      6.482990
  C      -8.123645      4.493735      6.630228
  C      -8.946002      3.529246      5.814406
  N      -8.327365      2.561072      5.154646
  C      -9.082905      1.768572      4.345191
  N     -10.382980      1.831515      4.141676
  C     -11.052123      2.800321      4.839357
  C     -12.453653      2.924769      4.676418
  C     -13.144573      3.905958      5.357476
  C     -12.465726      4.797013      6.221016
  C     -11.099782      4.697725      6.395440
  C     -10.364502      3.697893      5.712338
  H      -4.329295      1.339930      2.576722
  H      -5.590756      1.742943      3.758375
  H      -4.974576     -0.442545      4.991088
  H      -3.960948     -0.850996      3.597434
  H      -6.100489     -1.956409      3.298128
  H      -7.003606     -0.486087      3.704323
  H      -7.969538      1.580769     -0.079579
  H      -4.861684     -0.645847     -2.628906
  H      -3.154006     -2.410814     -2.160572
  H      -2.886450     -3.311448      0.145548
  H      -4.285761     -2.456941      1.993310
  H      -4.504810      6.671872      6.344979
  H      -2.939756      7.230650      6.946224
  H      -2.282459      7.881837      4.606928
  H      -3.701857      8.740738      5.235147
  H      -3.964907      8.038212      2.841420
  H      -3.743724      6.357087      3.306385
  H      -7.955941      8.868623      5.459032
  H      -9.740491      5.338356      3.127308
  H      -8.789840      3.512832      1.709277
  H      -6.337382      3.408974      1.289209
  H      -4.832607      5.108728      2.226968
  H      -6.005188      3.960907      8.520210
  H      -6.515331      2.510755      7.625816
  H      -6.148391      5.351434      6.530669
  H      -6.405173      3.930648      5.475473
  H      -8.408739      4.393621      7.693427
  H      -8.436167      5.509353      6.341676
  H      -8.531387      1.015342      3.774781
  H     -12.954994      2.228868      4.002285
  H     -14.224216      4.000956      5.228749
  H     -13.027328      5.570269      6.747410
  H     -10.584421      5.392950      7.058241
  N      -2.889847      4.056108      3.541253
  N      -2.360914      4.206997      2.547624
97
Coordinates from ORCA-job orca E -6257.899983162988
  N      -3.656625      1.824867      4.517451
  Mo     -3.792371      3.676672      5.368093
  N      -4.580550      3.215633      7.126426
  C      -3.680076      2.714265      8.145015
  C      -2.491246      2.059291      7.448186
  N      -2.024140      2.909280      6.297995
  C      -1.333773      2.085599      5.266664
  C      -2.344460      1.202979      4.518177
  C      -1.171674      4.050222      6.774133
  C      -1.463295      5.311209      5.956539
  N      -2.903791      5.452151      5.851775
  H      -1.961933      1.040726      3.486462
  H      -2.378795      0.196610      4.984218
  H      -0.855088      2.791153      4.577246
  H      -0.542022      1.476489      5.739863
  H      -1.008671      6.174064      6.479245
  H      -0.963603      5.250316      4.967251
  H      -1.449962      4.241313      7.819242
  H      -0.110456      3.750112      6.744725
  H      -4.161153      1.954461      8.791935
  H      -3.339710      3.527998      8.824226
  H      -2.814291      1.104101      7.016876
  H      -1.648570      1.874136      8.136004
  C      -4.618147      1.221759      3.622315
  C      -4.848698     -0.273787      3.893402
  C      -6.100233     -0.839008      3.191731
  C      -6.208072     -0.465405      1.740163
  N      -7.108875      0.459908      1.421225
  C      -7.183342      0.838072      0.116994
  N      -6.456527      0.406364     -0.893922
  C      -5.534457     -0.559884     -0.596192
  C      -4.725197     -1.084571     -1.633558
  C      -3.798308     -2.068482     -1.357526
  C      -3.647869     -2.568818     -0.042834
  C      -4.421142     -2.071721      0.986859
  C      -5.374533     -1.053058      0.736732
  C      -3.447116      6.775078      6.079567
  C      -3.339538      7.768990      4.909320
  C      -4.125370      7.331809      3.669981
  C      -5.615166      7.234608      3.876462
  N      -6.185487      8.164666      4.637625
  C      -7.529960      8.098708      4.811471
  N      -8.369336      7.214269      4.308848
  C      -7.812789      6.246209      3.516590
  C      -8.654175      5.263740      2.940941
  C      -8.115063      4.259362      2.162790
  C      -6.724044      4.206079      1.923969
  C      -5.880957      5.160863      2.458631
  C      -6.402312      6.203700      3.269077
  C      -5.951223      3.451409      7.514113
  C      -6.616060      4.348201      6.471635
  C      -8.130318      4.490637      6.626805
  C      -8.957919      3.522234      5.821162
  N      -8.344003      2.545181      5.169860
  C      -9.104257      1.746815      4.371092
  N     -10.404244      1.812288      4.168644
  C     -11.068368      2.791506      4.856565
  C     -12.469533      2.919997      4.693921
  C     -13.155664      3.910458      5.366311
  C     -12.472247      4.807007      6.220476
  C     -11.106456      4.704276      6.394052
  C     -10.375925      3.695095      5.719610
  H      -4.310348      1.345611      2.557565
  H      -5.574753      1.759988      3.732000
  H      -4.968364     -0.422509      4.978635
  H      -3.958381     -0.842621      3.585569
  H      -6.107834     -1.935520      3.296658
  H      -6.998011     -0.454316      3.692023
  H      -7.939273      1.598310     -0.107470
  H      -4.864219     -0.690571     -2.641236
  H      -3.177330     -2.471661     -2.159416
  H      -2.916471     -3.354070      0.154541
  H      -4.302575     -2.466183      1.996453
  H      -4.512202      6.674147      6.348175
  H      -2.951672      7.233107      6.960954
  H      -2.281785      7.894367      4.627177
  H      -3.705152      8.748539      5.252868
  H      -3.957226      8.058690      2.855161
  H      -3.734627      6.375138      3.310580
  H      -7.960161      8.878758      5.448864
  H      -9.724472      5.321890      3.143102
  H      -8.763486      3.491411      1.737691
  H      -6.311816      3.401545      1.313709
  H      -4.816632      5.118168      2.236818
  H      -6.012263      3.946753      8.506668
  H      -6.518727      2.499944      7.604282
  H      -6.153732      5.345126      6.519748
  H      -6.416905      3.928225      5.462654
  H      -8.409721      4.396128      7.692075
  H      -8.443219      5.505261      6.335222
  H      -8.556898      0.983482      3.810490
  H     -12.974487      2.219470      4.027338
  H     -14.235060      4.008629      5.237904
  H     -13.030134      5.587380      6.740295
  H     -10.587627      5.403734      7.049649
  N      -2.872401      4.077840      3.542451
  N      -2.337040      4.237687      2.553738
97
Coordinates from ORCA-job orca E -6257.899988506547
  N      -3.658174      1.826187      4.514407
  Mo     -3.793345      3.677018      5.367453
  N      -4.580393      3.214723      7.125985
  C      -3.679422      2.712007      8.143470
  C      -2.491102      2.057494      7.445235
  N      -2.024591      2.908367      6.295595
  C      -1.335032      2.085534      5.263088
  C      -2.346325      1.203660      4.514613
  C      -1.171856      4.048779      6.772282
  C      -1.463583      5.310136      5.955366
  N      -2.904226      5.451984      5.852220
  H      -1.964051      1.041762      3.482726
  H      -2.381153      0.197060      4.980104
  H      -0.856520      2.791434      4.573883
  H      -0.543074      1.475858      5.735236
  H      -1.007867      6.172504      6.478013
  H      -0.965015      5.249475      4.965526
  H      -1.450139      4.239597      7.817435
  H      -0.110667      3.748476      6.742712
  H      -4.160152      1.951543      8.789911
  H      -3.338556      3.524969      8.823385
  H      -2.814683      1.102671      7.013509
  H      -1.648106      1.871525      8.132457
  C      -4.619700      1.224407      3.618651
  C      -4.854568     -0.270375      3.890770
  C      -6.105311     -0.833268      3.185574
  C      -6.205469     -0.463322      1.732487
  N      -7.099929      0.465813      1.406733
  C      -7.166725      0.840111      0.100931
  N      -6.438092      0.400950     -0.905486
  C      -5.522632     -0.569359     -0.600656
  C      -4.712198     -1.102231     -1.632930
  C      -3.791970     -2.090382     -1.349783
  C      -3.649616     -2.586842     -0.032724
  C      -4.424133     -2.081713      0.992089
  C      -5.370837     -1.058720      0.734574
  C      -3.446543      6.775157      6.081065
  C      -3.340397      7.769292      4.910715
  C      -4.128503      7.332602      3.672739
  C      -5.618301      7.237976      3.880863
  N      -6.186168      8.167197      4.644872
  C      -7.530685      8.103355      4.819727
  N      -8.372168      7.221831      4.315580
  C      -7.818151      6.254708      3.520414
  C      -8.661956      5.275418      2.942800
  C      -8.125413      4.272232      2.161435
  C      -6.734516      4.216499      1.921830
  C      -5.889139      5.168030      2.458647
  C      -6.407968      6.210025      3.271795
  C      -5.950548      3.451722      7.515460
  C      -6.614641      4.354156      6.477312
  C      -8.129319      4.493154      6.631058
  C      -8.954353      3.525469      5.821889
  N      -8.337979      2.553290      5.165778
  C      -9.096515      1.755352      4.365105
  N     -10.397105      1.816563      4.164958
  C     -11.063588      2.791372      4.856792
  C     -12.465301      2.916118      4.695846
  C     -13.153745      3.902568      5.371766
  C     -12.472170      4.798628      6.227979
  C     -11.105938      4.699355      6.400210
  C     -10.373027      3.694286      5.722121
  H      -4.309505      1.345880      2.554345
  H      -5.575241      1.765197      3.726366
  H      -4.977380     -0.418123      4.975751
  H      -3.964893     -0.841766      3.585621
  H      -6.117450     -1.929365      3.293985
  H      -7.003728     -0.443604      3.680939
  H      -7.917446      1.603742     -0.129374
  H      -4.845068     -0.711074     -2.642530
  H      -3.170081     -2.499849     -2.147750
  H      -2.923453     -3.375505      0.170336
  H      -4.311982     -2.473493      2.003461
  H      -4.511292      6.674774      6.351122
  H      -2.949506      7.232672      6.961765
  H      -2.283032      7.894203      4.626856
  H      -3.704715      8.749049      5.255097
  H      -3.959829      8.058220      2.856880
  H      -3.739860      6.374939      3.313739
  H      -7.958726      8.882295      5.459890
  H      -9.731998      5.335153      3.146135
  H      -8.775612      3.506737      1.734638
  H      -6.324440      3.412339      1.309682
  H      -4.824932      5.123414      2.236533
  H      -6.009802      3.942841      8.510183
  H      -6.519817      2.500969      7.601910
  H      -6.154064      5.351538      6.531696
  H      -6.413201      3.940854      5.466002
  H      -8.409964      4.395202      7.695682
  H      -8.444002      5.507898      6.341759
  H      -8.547387      0.995706      3.801284
  H     -12.968815      2.216204      4.027478
  H     -14.233551      3.997953      5.244584
  H     -13.031876      5.575883      6.750495
  H     -10.588398      5.398562      7.057133
  N      -2.876134      4.079262      3.540427
  N      -2.343659      4.237186      2.549870
97
Coordinates from ORCA-job orca E -6257.899990883223
  N      -3.657279      1.828024      4.511733
  Mo     -3.793493      3.677701      5.366934
  N      -4.581646      3.213605      7.124393
  C      -3.681503      2.709366      8.141868
  C      -2.492648      2.055773      7.443613
  N      -2.025172      2.908007      6.295521
  C      -1.334666      2.086703      5.262471
  C      -2.345184      1.206009      4.511403
  C      -1.173271      4.048091      6.774227
  C      -1.464280      5.310016      5.957901
  N      -2.904896      5.452275      5.854172
  H      -1.962080      1.046615      3.479383
  H      -2.380137      0.198340      4.974471
  H      -0.855024      2.793447      4.574914
  H      -0.543374      1.476087      5.734545
  H      -1.008603      6.171834      6.481590
  H      -0.965200      5.250202      4.968290
  H      -1.452932      4.238295      7.819116
  H      -0.111971      3.748029      6.745944
  H      -4.162700      1.947861      8.786804
  H      -3.341433      3.521339      8.823384
  H      -2.816075      1.101507      7.010518
  H      -1.650400      1.868656      8.131455
  C      -4.619005      1.226535      3.616169
  C      -4.854338     -0.268383      3.887622
  C      -6.105560     -0.829808      3.182001
  C      -6.203554     -0.461860      1.728225
  N      -7.095873      0.468406      1.399760
  C      -7.160130      0.840653      0.093195
  N      -6.430908      0.398390     -0.911489
  C      -5.517995     -0.573458     -0.603814
  C      -4.707621     -1.110023     -1.634215
  C      -3.790221     -2.100051     -1.348335
  C      -3.650828     -2.594628     -0.030252
  C      -4.425247     -2.085756      0.992773
  C      -5.369010     -1.060819      0.732425
  C      -3.446840      6.775735      6.082165
  C      -3.340107      7.769681      4.911569
  C      -4.128325      7.333462      3.673474
  C      -5.618237      7.239816      3.881555
  N      -6.185463      8.169143      4.645923
  C      -7.529926      8.105675      4.821503
  N      -8.371852      7.224242      4.317925
  C      -7.818567      6.257140      3.522234
  C      -8.662944      5.277756      2.945468
  C      -8.127134      4.274889      2.163266
  C      -6.736506      4.219478      1.921819
  C      -5.890569      5.170789      2.458271
  C      -6.408608      6.212427      3.272463
  C      -5.951083      3.453838      7.514849
  C      -6.614848      4.355753      6.476044
  C      -8.129393      4.494970      6.629930
  C      -8.954735      3.525509      5.823189
  N      -8.338743      2.553106      5.167122
  C      -9.097788      1.754014      4.368269
  N     -10.398653      1.814232      4.169496
  C     -11.064777      2.789480      4.861042
  C     -12.466683      2.913626      4.701324
  C     -13.154754      3.900707      5.376699
  C     -12.472591      4.797984      6.231218
  C     -11.106200      4.699222      6.402405
  C     -10.373647      3.693472      5.724852
  H      -4.308787      1.347726      2.551820
  H      -5.574387      1.767445      3.724273
  H      -4.976732     -0.417239      4.972477
  H      -3.965208     -0.840122      3.581452
  H      -6.120278     -1.925641      3.292438
  H      -7.003566     -0.437105      3.675799
  H      -7.908968      1.605380     -0.139549
  H      -4.838411     -0.720298     -2.644638
  H      -3.168377     -2.512385     -2.144837
  H      -2.927010     -3.384868      0.175034
  H      -4.315488     -2.476392      2.004857
  H      -4.511760      6.675859      6.351730
  H      -2.950024      7.233332      6.962907
  H      -2.282621      7.894223      4.627966
  H      -3.703849      8.749723      5.255758
  H      -3.958821      8.058788      2.857550
  H      -3.740283      6.375490      3.314735
  H      -7.957347      8.884764      5.461889
  H      -9.732745      5.337271      3.150258
  H      -8.777604      3.509342      1.736927
  H      -6.327368      3.415467      1.308941
  H      -4.826680      5.126526      2.234775
  H      -6.008259      3.946496      8.508940
  H      -6.521965      2.504278      7.603432
  H      -6.154524      5.353279      6.529301
  H      -6.413384      3.941464      5.465089
  H      -8.409884      4.399832      7.694830
  H      -8.444355      5.508846      6.337885
  H      -8.548930      0.993865      3.804891
  H     -12.970688      2.212894      4.034159
  H     -14.234705      3.995649      5.250437
  H     -13.032012      5.575769      6.753248
  H     -10.588056      5.399442      7.057785
  N      -2.875377      4.080976      3.540447
  N      -2.342500      4.236873      2.549789
97
Coordinates from ORCA-job orca E -6257.899992841990
  N      -3.657127      1.829118      4.509324
  Mo     -3.794150      3.677776      5.366109
  N      -4.583368      3.212839      7.122701
  C      -3.684013      2.707579      8.140406
  C      -2.494838      2.054308      7.442425
  N      -2.026365      2.907347      6.295429
  C      -1.335064      2.087077      5.262128
  C      -2.344919      1.207373      4.508891
  C      -1.175025      4.047175      6.775668
  C      -1.465221      5.309502      5.959673
  N      -2.905745      5.452164      5.855042
  H      -1.961064      1.049804      3.476841
  H      -2.380085      0.198904      4.970126
  H      -0.854451      2.794493      4.575952
  H      -0.544462      1.475598      5.734267
  H      -1.009544      6.170886      6.484140
  H      -0.965514      5.250102      4.970364
  H      -1.455761      4.236987      7.820335
  H      -0.113667      3.747175      6.748544
  H      -4.165748      1.945542      8.784361
  H      -3.344481      3.518930      8.822931
  H      -2.818170      1.100432      7.008355
  H      -1.653297      1.866294      8.130904
  C      -4.619056      1.227588      3.614130
  C      -4.854423     -0.267408      3.885590
  C      -6.106063     -0.828059      3.180060
  C      -6.203158     -0.461022      1.725958
  N      -7.094629      0.469625      1.396369
  C      -7.157408      0.841488      0.089611
  N      -6.427342      0.398588     -0.914216
  C      -5.515562     -0.574004     -0.605388
  C      -4.704704     -1.111506     -1.634896
  C      -3.788601     -2.102467     -1.347949
  C      -3.651114     -2.596926     -0.029630
  C      -4.425950     -2.087012      0.992570
  C      -5.368341     -1.061107      0.731119
  C      -3.447538      6.775634      6.083005
  C      -3.339708      7.769960      4.912772
  C      -4.126886      7.334182      3.673836
  C      -5.616983      7.240909      3.880575
  N      -6.184837      8.170951      4.643592
  C      -7.529419      8.107640      4.818189
  N      -8.370904      7.225517      4.314986
  C      -7.816965      6.257584      3.520781
  C      -8.660804      5.277183      2.944864
  C      -8.124253      4.273513      2.164213
  C      -6.733537      4.218256      1.923325
  C      -5.888139      5.170483      2.459083
  C      -6.406867      6.212930      3.271852
  C      -5.952174      3.456061      7.513801
  C      -6.615262      4.358081      6.474569
  C      -8.129631      4.498097      6.627810
  C      -8.955267      3.526477      5.823992
  N      -8.339607      2.553564      5.168388
  C      -9.099244      1.752984      4.371677
  N     -10.400408      1.812125      4.174501
  C     -11.066238      2.787690      4.865871
  C     -12.468475      2.910622      4.708085
  C     -13.156307      3.898017      5.383226
  C     -12.473552      4.796827      6.235676
  C     -11.106864      4.699194      6.405055
  C     -10.374520      3.693171      5.727634
  H      -4.309043      1.348274      2.549640
  H      -5.574362      1.768543      3.722278
  H      -4.976345     -0.416693      4.970426
  H      -3.965670     -0.839319      3.578676
  H      -6.122156     -1.923757      3.291487
  H      -7.003771     -0.433800      3.673179
  H      -7.905535      1.606575     -0.144196
  H      -4.834167     -0.721862     -2.645522
  H      -3.166350     -2.515573     -2.143737
  H      -2.928411     -3.387964      0.176542
  H      -4.317624     -2.477671      2.004793
  H      -4.512729      6.675980      6.351612
  H      -2.951325      7.232892      6.964252
  H      -2.281920      7.894556      4.630295
  H      -3.703623      8.750078      5.256604
  H      -3.956306      8.059487      2.858142
  H      -3.738725      6.376027      3.315675
  H      -7.957335      8.887452      5.457358
  H      -9.730688      5.336527      3.149213
  H      -8.774163      3.507163      1.738437
  H      -6.324002      3.413536      1.311662
  H      -4.824139      5.126390      2.236112
  H      -6.007630      3.949789      8.507453
  H      -6.524753      2.507693      7.603930
  H      -6.154921      5.355591      6.527761
  H      -6.413346      3.943365      5.463833
  H      -8.410414      4.406983      7.692958
  H      -8.444265      5.510926      6.331717
  H      -8.550711      0.992409      3.808551
  H     -12.972973      2.208749      4.042505
  H     -14.236519      3.991962      5.258487
  H     -13.032802      5.574858      6.757529
  H     -10.588218      5.400545      7.058806
  N      -2.874907      4.081599      3.540078
  N      -2.341522      4.235929      2.549450
97
Coordinates from ORCA-job orca E -6257.899993595691
  N      -3.656248      1.829381      4.508408
  Mo     -3.794235      3.677476      5.365779
  N      -4.584311      3.211955      7.121717
  C      -3.685534      2.706355      8.139776
  C      -2.495881      2.053478      7.442290
  N      -2.026771      2.906980      6.295913
  C      -1.334663      2.087340      5.262680
  C      -2.343868      1.208067      4.507997
  C      -1.175993      4.046848      6.777054
  C      -1.465784      5.309386      5.961248
  N      -2.906214      5.451925      5.855592
  H      -1.959521      1.051699      3.475939
  H      -2.378888      0.199112      4.968147
  H      -0.853546      2.795255      4.577383
  H      -0.544479      1.475500      5.735043
  H      -1.010483      6.170628      6.486270
  H      -0.965362      5.250256      4.972266
  H      -1.457410      4.236284      7.821609
  H      -0.114550      3.747084      6.750633
  H      -4.167616      1.943961      8.783074
  H      -3.346620      3.517441      8.822914
  H      -2.818737      1.099713      7.007599
  H      -1.654837      1.865250      8.131321
  C      -4.618217      1.227534      3.613545
  C      -4.852941     -0.267567      3.885069
  C      -6.104984     -0.828269      3.180384
  C      -6.202988     -0.461086      1.726365
  N      -7.095039      0.469206      1.397402
  C      -7.158479      0.841471      0.090802
  N      -6.428391      0.399466     -0.913408
  C      -5.516131     -0.572918     -0.605269
  C      -4.705352     -1.109620     -1.635239
  C      -3.788947     -2.100522     -1.349009
  C      -3.651085     -2.595677     -0.031003
  C      -4.425783     -2.086487      0.991678
  C      -5.368431     -1.060598      0.730975
  C      -3.448198      6.775372      6.083033
  C      -3.339440      7.769673      4.912895
  C      -4.126060      7.334204      3.673432
  C      -5.616238      7.241232      3.879458
  N      -6.184320      8.171960      4.641472
  C      -7.528913      8.108817      4.815793
  N      -8.370252      7.226062      4.313386
  C      -7.816101      6.257419      3.520203
  C      -8.659761      5.276186      2.945454
  C      -8.123022      4.271858      2.165746
  C      -6.732394      4.216819      1.924580
  C      -5.887126      5.169744      2.459364
  C      -6.405975      6.212768      3.271327
  C      -5.952774      3.456822      7.512905
  C      -6.615373      4.358079      6.472669
  C      -8.129569      4.499577      6.625157
  C      -8.955790      3.526220      5.824099
  N      -8.340652      2.552059      5.169833
  C      -9.100852      1.750648      4.374464
  N     -10.402023      1.810064      4.177506
  C     -11.067348      2.786630      4.867963
  C     -12.469643      2.909621      4.710717
  C     -13.156983      3.897984      5.384938
  C     -12.473647      4.797785      6.235875
  C     -11.106890      4.700118      6.404650
  C     -10.375069      3.693077      5.728212
  H      -4.308845      1.348301      2.548854
  H      -5.573688      1.768094      3.721893
  H      -4.974177     -0.416867      4.969983
  H      -3.964284     -0.839226      3.577490
  H      -6.120960     -1.923999      3.291627
  H      -7.002435     -0.434210      3.674101
  H      -7.907137      1.606199     -0.142495
  H      -4.835143     -0.719472     -2.645629
  H      -3.166765     -2.513069     -2.145143
  H      -2.928209     -3.386710      0.174590
  H      -4.317085     -2.477627      2.003671
  H      -4.513611      6.675764      6.350810
  H      -2.952675      7.232722      6.964635
  H      -2.281434      7.894005      4.631117
  H      -3.703383      8.749950      5.256266
  H      -3.954961      8.059639      2.857983
  H      -3.737866      6.375937      3.315546
  H      -7.957034      8.889344      5.453952
  H      -9.729627      5.335393      3.149877
  H      -8.772715      3.504860      1.740800
  H      -6.322769      3.411733      1.313455
  H      -4.823152      5.125825      2.236253
  H      -6.007412      3.952051      8.505869
  H      -6.526202      2.509136      7.604719
  H      -6.154569      5.355415      6.525143
  H      -6.413398      3.942127      5.462429
  H      -8.410702      4.412563      7.690534
  H      -8.443196      5.511592      6.325149
  H      -8.552809      0.988965      3.812360
  H     -12.974605      2.206956      4.046337
  H     -14.237247      3.991908      5.260663
  H     -13.032513      5.576574      6.757005
  H     -10.587815      5.402161      7.057321
  N      -2.873656      4.081600      3.540289
  N      -2.339375      4.235337      2.550059
97
Coordinates from ORCA-job orca E -6257.899994121717
  N      -3.656053      1.829511      4.508099
  Mo     -3.794501      3.677328      5.365698
  N      -4.584991      3.211406      7.121308
  C      -3.686465      2.705630      8.139509
  C      -2.496538      2.053040      7.442242
  N      -2.027174      2.906822      6.296157
  C      -1.334675      2.087457      5.262963
  C      -2.343620      1.208362      4.507689
  C      -1.176618      4.046685      6.777747
  C      -1.466207      5.309374      5.962121
  N      -2.906576      5.451822      5.855850
  H      -1.959116      1.052473      3.475621
  H      -2.378531      0.199230      4.967452
  H      -0.853413      2.795607      4.578020
  H      -0.544663      1.475493      5.735425
  H      -1.011150      6.170563      6.487411
  H      -0.965375      5.250335      4.973320
  H      -1.458295      4.235783      7.822297
  H      -0.115141      3.747020      6.751517
  H      -4.168707      1.943042      8.782458
  H      -3.347834      3.516572      8.822949
  H      -2.819033      1.099312      7.007199
  H      -1.655671      1.864807      8.131485
  C      -4.618056      1.227437      3.613444
  C      -4.852393     -0.267694      3.885119
  C      -6.104607     -0.828694      3.181046
  C      -6.203459     -0.461243      1.727149
  N      -7.096126      0.468707      1.398874
  C      -7.160384      0.841342      0.092437
  N      -6.430478      0.400123     -0.912240
  C      -5.517544     -0.571863     -0.604846
  C      -4.706834     -1.107685     -1.635330
  C      -3.789806     -2.098216     -1.349830
  C      -3.651192     -2.593877     -0.032103
  C      -4.425778     -2.085532      0.991093
  C      -5.369068     -1.060011      0.731149
  C      -3.448681      6.775255      6.083114
  C      -3.339058      7.769615      4.913155
  C      -4.125039      7.334332      3.673170
  C      -5.615319      7.241544      3.878376
  N      -6.183782      8.172842      4.639420
  C      -7.528431      8.109816      4.813171
  N      -8.369509      7.226519      4.311255
  C      -7.814961      6.257271      3.519082
  C      -8.658302      5.275377      2.945045
  C      -8.121210      4.270467      2.166292
  C      -6.730550      4.215546      1.925418
  C      -5.885552      5.169054      2.459585
  C      -6.404742      6.212606      3.270632
  C      -5.953300      3.456918      7.512504
  C      -6.615413      4.358288      6.472037
  C      -8.129584      4.500626      6.623653
  C      -8.955890      3.526194      5.824020
  N      -8.340739      2.551515      5.170519
  C      -9.101065      1.749390      4.375919
  N     -10.402251      1.808627      4.179095
  C     -11.067561      2.785623      4.868981
  C     -12.469918      2.908278      4.712023
  C     -13.157233      3.897009      5.385736
  C     -12.473808      4.797549      6.235820
  C     -11.106977      4.700227      6.404244
  C     -10.375207      3.692817      5.728348
  H      -4.309144      1.348340      2.548626
  H      -5.573665      1.767752      3.721906
  H      -4.973314     -0.416722      4.970116
  H      -3.963706     -0.839193      3.577380
  H      -6.120115     -1.924488      3.291900
  H      -7.001981     -0.435247      3.675351
  H      -7.909650      1.605665     -0.140251
  H      -4.837167     -0.717166     -2.645506
  H      -3.167697     -2.510117     -2.146362
  H      -2.927837     -3.384629      0.172886
  H      -4.316451     -2.476975      2.002896
  H      -4.514261      6.675668      6.350229
  H      -2.953709      7.232540      6.965078
  H      -2.280870      7.893737      4.631978
  H      -3.703123      8.749943      5.256262
  H      -3.953475      8.059891      2.857933
  H      -3.736757      6.376015      3.315511
  H      -7.956919      8.890871      5.450439
  H      -9.728236      5.334528      3.149140
  H      -8.770649      3.502940      1.741920
  H      -6.320576      3.410143      1.314923
  H      -4.821516      5.125190      2.236737
  H      -6.007600      3.952595      8.505280
  H      -6.527184      2.509555      7.604800
  H      -6.154277      5.355462      6.524874
  H      -6.413188      3.942297      5.461853
  H      -8.411183      4.416169      7.689095
  H      -8.442441      5.512161      6.321165
  H      -8.553091      0.987296      3.814314
  H     -12.974946      2.205011      4.048332
  H     -14.237551      3.990654      5.261700
  H     -13.032662      5.576610      6.756552
  H     -10.587872      5.402812      7.056322
  N      -2.873069      4.081718      3.540499
  N      -2.338148      4.235279      2.550598
