97
Coordinates from ORCA-job orca E -6203.593159404022
  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
  H      -1.734335      3.499114      2.631269
97
Coordinates from ORCA-job orca E -6203.617830851088
  N      -2.923694      1.404832      5.181178
  Mo     -3.608451      3.338987      5.135198
  N      -4.488376      3.046474      6.881777
  C      -3.620447      3.109181      8.049573
  C      -2.241015      2.551363      7.687236
  N      -1.762461      3.180468      6.431218
  C      -0.784300      2.318229      5.732232
  C      -1.523103      1.185287      4.977845
  C      -1.205633      4.528310      6.690452
  C      -1.724333      5.476385      5.601385
  N      -3.139430      5.222902      5.467657
  H      -1.261754      1.223704      3.901086
  H      -1.221982      0.194099      5.362958
  H      -0.254893      2.940760      5.003570
  H      -0.053278      1.916501      6.453752
  H      -1.506910      6.518328      5.881988
  H      -1.217581      5.260766      4.641378
  H      -1.582613      4.885600      7.657340
  H      -0.106418      4.503063      6.729027
  H      -4.024593      2.513322      8.886505
  H      -3.526693      4.154739      8.408308
  H      -2.347912      1.477596      7.503112
  H      -1.517797      2.710669      8.503923
  C      -3.896253      1.095587      4.217684
  C      -4.857926     -0.060248      4.545960
  C      -6.277183      0.180915      3.979316
  C      -6.256429      0.587505      2.530572
  N      -6.197029      1.901919      2.291110
  C      -6.138023      2.298638      1.002972
  N      -6.153169      1.542772     -0.071947
  C      -6.222062      0.194252      0.136206
  C      -6.238339     -0.673154     -0.975174
  C      -6.288780     -2.039748     -0.785244
  C      -6.321763     -2.579771      0.514673
  C      -6.310637     -1.755423      1.620243
  C      -6.266510     -0.349438      1.462226
  C      -4.004682      6.304181      5.890957
  C      -3.927892      7.540364      4.975247
  C      -4.189388      7.210943      3.501595
  C      -5.596285      6.780084      3.174874
  N      -6.529150      6.865586      4.124504
  C      -7.756342      6.395571      3.837571
  N      -8.172191      5.847337      2.715225
  C      -7.268930      5.823396      1.691799
  C      -7.670179      5.332387      0.431966
  C      -6.778574      5.324868     -0.623410
  C      -5.462207      5.789696     -0.448618
  C      -5.038982      6.263496      0.777664
  C      -5.930667      6.299274      1.873779
  C      -5.869288      2.739997      7.182440
  C      -6.737147      3.956889      7.567297
  C      -8.232333      3.623499      7.599933
  C      -8.865671      3.344298      6.256467
  N      -8.116894      3.428695      5.167987
  C      -8.683234      3.144089      3.970752
  N      -9.916957      2.750197      3.756479
  C     -10.732449      2.683246      4.848892
  C     -12.083888      2.304540      4.679618
  C     -12.925354      2.240687      5.768676
  C     -12.450628      2.547522      7.060744
  C     -11.136637      2.912662      7.256641
  C     -10.246001      2.988936      6.159088
  H      -3.507148      0.996475      3.186078
  H      -4.575726      2.029038      4.271649
  H      -4.922980     -0.166881      5.636786
  H      -4.446270     -0.990236      4.130667
  H      -6.885050     -0.722601      4.112901
  H      -6.753113      0.996603      4.539542
  H      -6.073874      3.377397      0.844212
  H      -6.207665     -0.231223     -1.969013
  H      -6.302005     -2.706314     -1.645927
  H      -6.357696     -3.659788      0.648134
  H      -6.336861     -2.185128      2.619869
  H      -5.039038      5.943188      5.879815
  H      -3.766148      6.627959      6.925359
  H      -2.931796      7.997028      5.050589
  H      -4.667842      8.270563      5.327005
  H      -3.954539      8.094381      2.886797
  H      -3.499823      6.410167      3.187926
  H      -8.493202      6.470349      4.642785
  H      -8.691700      4.973162      0.321998
  H      -7.094197      4.949628     -1.595243
  H      -4.769879      5.772357     -1.288579
  H      -4.018307      6.620223      0.900578
  H      -5.929718      2.000329      8.006633
  H      -6.322845      2.287281      6.291977
  H      -6.435858      4.321254      8.559226
  H      -6.555767      4.759797      6.841957
  H      -8.397869      2.745890      8.244907
  H      -8.779307      4.461901      8.057983
  H      -8.025471      3.229139      3.106558
  H     -12.425443      2.078315      3.671312
  H     -13.967179      1.953877      5.634217
  H     -13.131596      2.494212      7.908681
  H     -10.777976      3.149752      8.256443
  N      -2.421247      3.502628      3.453593
  H      -1.830781      3.575799      2.621841
97
Coordinates from ORCA-job orca E -6203.635031742517
  N      -2.894317      1.365523      5.178312
  Mo     -3.574913      3.311850      5.131767
  N      -4.459928      3.035845      6.898280
  C      -3.574534      3.100305      8.063980
  C      -2.200484      2.532225      7.698030
  N      -1.723184      3.156960      6.425818
  C      -0.749444      2.286633      5.713811
  C      -1.493831      1.154612      4.963896
  C      -1.163541      4.515455      6.673280
  C      -1.690613      5.465050      5.590031
  N      -3.104772      5.208814      5.474846
  H      -1.238269      1.200775      3.884495
  H      -1.187903      0.161188      5.346681
  H      -0.228278      2.914100      4.980955
  H      -0.010606      1.888704      6.434052
  H      -1.470646      6.508531      5.876616
  H      -1.196437      5.255022      4.617255
  H      -1.534903      4.871287      7.645821
  H      -0.060804      4.482297      6.707455
  H      -3.977903      2.512244      8.909919
  H      -3.466934      4.148848      8.419129
  H      -2.308295      1.456191      7.518211
  H      -1.467078      2.694902      8.509194
  C      -3.880236      1.051829      4.218609
  C      -4.842495     -0.103605      4.567393
  C      -6.274336      0.106614      4.015818
  C      -6.270919      0.480654      2.559516
  N      -6.227779      1.780983      2.281466
  C      -6.169703      2.140631      0.970533
  N      -6.178027      1.346594     -0.088951
  C      -6.235050      0.004917      0.169100
  C      -6.243976     -0.909280     -0.914729
  C      -6.279713     -2.269823     -0.673843
  C      -6.305139     -2.766223      0.652834
  C      -6.301108     -1.897693      1.728169
  C      -6.272460     -0.494062      1.515351
  C      -3.991420      6.267829      5.929208
  C      -3.951825      7.519750      5.034595
  C      -4.242581      7.250306      3.553099
  C      -5.656172      6.836200      3.225681
  N      -6.570466      6.863518      4.189552
  C      -7.822291      6.419078      3.890162
  N      -8.263720      5.956435      2.733306
  C      -7.370036      5.999225      1.698543
  C      -7.796513      5.611175      0.402861
  C      -6.918504      5.674710     -0.663066
  C      -5.584217      6.108511     -0.470661
  C      -5.138870      6.481231      0.785161
  C      -6.019486      6.443952      1.896370
  C      -5.852882      2.743706      7.189953
  C      -6.716662      3.963573      7.568236
  C      -8.212592      3.635998      7.575842
  C      -8.816603      3.378286      6.212226
  N      -8.040254      3.488271      5.144035
  C      -8.582507      3.228222      3.919558
  N      -9.820275      2.835890      3.663969
  C     -10.657519      2.743819      4.743795
  C     -12.010197      2.366295      4.539747
  C     -12.876676      2.277824      5.613228
  C     -12.427293      2.558654      6.927114
  C     -11.112528      2.922172      7.155656
  C     -10.198855      3.022105      6.074007
  H      -3.501651      0.959347      3.186918
  H      -4.579890      1.985364      4.264215
  H      -4.894169     -0.197045      5.662746
  H      -4.423784     -1.037493      4.157913
  H      -6.867931     -0.806436      4.176123
  H      -6.756670      0.927445      4.566502
  H      -6.112830      3.215517      0.780183
  H      -6.218782     -0.503031     -1.929779
  H      -6.286955     -2.971431     -1.513540
  H      -6.329495     -3.846104      0.826976
  H      -6.321563     -2.291471      2.748104
  H      -5.022499      5.889208      5.935526
  H      -3.743046      6.579103      6.968511
  H      -2.955646      7.987161      5.106848
  H      -4.693628      8.235240      5.425340
  H      -4.024131      8.167182      2.974405
  H      -3.555647      6.468425      3.182099
  H      -8.545973      6.441674      4.715308
  H      -8.828988      5.273121      0.279502
  H      -7.253230      5.377962     -1.661294
  H      -4.899602      6.146749     -1.322908
  H      -4.107746      6.816687      0.921835
  H      -5.926487      1.999518      8.013398
  H      -6.301506      2.293765      6.291702
  H      -6.425083      4.323995      8.569523
  H      -6.521053      4.771813      6.847933
  H      -8.395444      2.749502      8.211900
  H      -8.772971      4.469731      8.035874
  H      -7.893804      3.339599      3.070606
  H     -12.333809      2.160334      3.515504
  H     -13.920305      1.991527      5.450502
  H     -13.127900      2.486481      7.764536
  H     -10.772667      3.139108      8.172192
  N      -2.510848      3.482698      3.483973
  H      -1.950398      3.553449      2.630261
97
Coordinates from ORCA-job orca E -6203.648635850691
  N      -2.912949      1.387235      5.144620
  Mo     -3.566088      3.352463      5.107153
  N      -4.480531      3.082249      6.885767
  C      -3.593997      3.135013      8.054434
  C      -2.225706      2.548493      7.697780
  N      -1.727153      3.171769      6.427791
  C      -0.759905      2.291918      5.709024
  C      -1.510660      1.174867      4.938214
  C      -1.153424      4.527258      6.685851
  C      -1.663059      5.493350      5.608333
  N      -3.077002      5.255629      5.487000
  H      -1.243317      1.237305      3.861450
  H      -1.214377      0.174337      5.310033
  H      -0.229768      2.926657      4.988269
  H      -0.029311      1.882552      6.431200
  H      -1.431195      6.531052      5.909495
  H      -1.168373      5.289358      4.633425
  H      -1.528007      4.876615      7.659691
  H      -0.050756      4.472860      6.730989
  H      -4.010239      2.550563      8.897686
  H      -3.472217      4.180374      8.414974
  H      -2.341593      1.474172      7.511323
  H      -1.493300      2.700990      8.512306
  C      -3.898136      1.092715      4.170177
  C      -4.876248     -0.052905      4.503758
  C      -6.302357      0.168558      3.942701
  C      -6.287423      0.551924      2.487958
  N      -6.243652      1.848010      2.210417
  C      -6.174211      2.210367      0.894905
  N      -6.172118      1.415221     -0.167553
  C      -6.230494      0.074186      0.095356
  C      -6.229948     -0.845626     -0.988763
  C      -6.267111     -2.204839     -0.745954
  C      -6.304295     -2.701728      0.584230
  C      -6.310084     -1.829418      1.656851
  C      -6.279698     -0.425097      1.439684
  C      -3.971557      6.304857      5.951805
  C      -3.920026      7.543507      5.044975
  C      -4.189574      7.229378      3.572217
  C      -5.597700      6.804353      3.243723
  N      -6.521679      6.880164      4.189197
  C      -7.780362      6.431395      3.887995
  N      -8.206345      5.919507      2.745808
  C      -7.290360      5.902339      1.728275
  C      -7.694197      5.445387      0.444214
  C      -6.795102      5.443321     -0.604479
  C      -5.457797      5.880068     -0.409521
  C      -5.036974      6.318509      0.833202
  C      -5.941975      6.346521      1.926996
  C      -5.879214      2.801165      7.175228
  C      -6.747995      4.017097      7.544333
  C      -8.239568      3.672612      7.571684
  C      -8.864373      3.378051      6.224655
  N      -8.111624      3.474288      5.139295
  C      -8.680856      3.173109      3.931919
  N      -9.919977      2.755500      3.709250
  C     -10.728442      2.678855      4.812857
  C     -12.081010      2.275145      4.650760
  C     -12.921742      2.199599      5.746692
  C     -12.446372      2.519749      7.044664
  C     -11.130752      2.909361      7.231152
  C     -10.245211      2.996627      6.124432
  H      -3.513938      1.015775      3.140813
  H      -4.607769      2.029631      4.206086
  H      -4.936830     -0.152943      5.598255
  H      -4.458572     -0.987608      4.092083
  H      -6.899586     -0.743473      4.096456
  H      -6.785447      0.988290      4.495253
  H      -6.117861      3.286676      0.707017
  H      -6.196217     -0.441641     -2.005165
  H      -6.266717     -2.908523     -1.584706
  H      -6.329938     -3.781800      0.759373
  H      -6.339582     -2.220770      2.677723
  H      -5.001769      5.923999      5.949874
  H      -3.737161      6.615617      6.995557
  H      -2.923421      8.012040      5.120427
  H      -4.664832      8.270520      5.412370
  H      -3.961832      8.123269      2.960100
  H      -3.499392      6.434026      3.237822
  H      -8.514270      6.496875      4.700373
  H      -8.727015      5.107200      0.319502
  H      -7.111334      5.093343     -1.592158
  H      -4.755542      5.865847     -1.248717
  H      -4.005539      6.652253      0.974403
  H      -5.949360      2.060137      8.003002
  H      -6.327797      2.342800      6.280284
  H      -6.455046      4.394668      8.539933
  H      -6.562437      4.818070      6.812913
  H      -8.405743      2.795955      8.227375
  H      -8.808510      4.504159      8.027069
  H      -8.008586      3.271550      3.069180
  H     -12.426105      2.038381      3.639659
  H     -13.964544      1.892995      5.615314
  H     -13.125688      2.457309      7.900737
  H     -10.770601      3.156128      8.234249
  N      -2.604943      3.536061      3.526965
  H      -2.062224      3.608605      2.663390
97
Coordinates from ORCA-job orca E -6203.656443128818
  N      -2.922301      1.379565      5.127845
  Mo     -3.546095      3.359573      5.075259
  N      -4.481783      3.107881      6.870468
  C      -3.599105      3.158604      8.037793
  C      -2.235124      2.555202      7.692023
  N      -1.716639      3.167074      6.426508
  C      -0.759775      2.276651      5.707553
  C      -1.517738      1.167739      4.925807
  C      -1.132328      4.517829      6.683963
  C      -1.636004      5.493236      5.610391
  N      -3.050622      5.269939      5.488231
  H      -1.241923      1.235916      3.851002
  H      -1.225041      0.165198      5.291820
  H      -0.221313      2.913289      4.994651
  H      -0.035571      1.860129      6.430004
  H      -1.395284      6.525893      5.920117
  H      -1.139275      5.293946      4.636116
  H      -1.506948      4.865004      7.657433
  H      -0.031063      4.448714      6.736391
  H      -4.024595      2.581727      8.881974
  H      -3.466648      4.202063      8.398512
  H      -2.357933      1.481973      7.505128
  H      -1.504992      2.703210      8.508461
  C      -3.905027      1.091837      4.146833
  C      -4.890675     -0.043845      4.485361
  C      -6.315682      0.167157      3.917774
  C      -6.309518      0.521602      2.455139
  N      -6.283387      1.812304      2.148410
  C      -6.211142      2.146652      0.827419
  N      -6.193914      1.330430     -0.214321
  C      -6.238536     -0.005233      0.077582
  C      -6.223376     -0.946399     -0.986461
  C      -6.245128     -2.299139     -0.716921
  C      -6.281603     -2.769715      0.621050
  C      -6.301888     -1.876339      1.673952
  C      -6.287251     -0.478015      1.427969
  C      -3.945069      6.302213      5.982062
  C      -3.909958      7.551958      5.089309
  C      -4.188952      7.238937      3.619406
  C      -5.597294      6.813539      3.291062
  N      -6.524207      6.885689      4.234177
  C      -7.785041      6.458634      3.918196
  N      -8.211223      5.977499      2.766628
  C      -7.289416      5.959646      1.754673
  C      -7.694039      5.533831      0.461806
  C      -6.790320      5.533130     -0.581239
  C      -5.447442      5.939411     -0.371752
  C      -5.027833      6.348030      0.879931
  C      -5.938395      6.373571      1.967164
  C      -5.880320      2.838679      7.160166
  C      -6.750320      4.057569      7.511058
  C      -8.240260      3.707862      7.541716
  C      -8.868219      3.395172      6.200731
  N      -8.124654      3.497010      5.110455
  C      -8.697988      3.182651      3.910421
  N      -9.929574      2.750246      3.696536
  C     -10.728427      2.666362      4.805679
  C     -12.074887      2.243991      4.653750
  C     -12.906882      2.161142      5.753424
  C     -12.429277      2.492434      7.045801
  C     -11.119675      2.900569      7.222110
  C     -10.243485      2.995233      6.110854
  H      -3.518142      1.016581      3.116752
  H      -4.621215      2.031327      4.160164
  H      -4.954623     -0.131814      5.579759
  H      -4.470411     -0.983906      4.090170
  H      -6.907634     -0.743123      4.091967
  H      -6.800789      0.995125      4.455663
  H      -6.167488      3.219328      0.617595
  H      -6.190657     -0.563122     -2.009354
  H      -6.233123     -3.019023     -1.539759
  H      -6.295251     -3.844892      0.816467
  H      -6.330949     -2.246406      2.701038
  H      -4.969740      5.911626      5.984842
  H      -3.709485      6.599273      7.029471
  H      -2.916309      8.025937      5.158674
  H      -4.649381      8.276456      5.469515
  H      -3.963266      8.129832      3.003550
  H      -3.499581      6.445706      3.282169
  H      -8.518679      6.517764      4.729245
  H      -8.731106      5.217400      0.326972
  H      -7.105619      5.205763     -1.575413
  H      -4.741943      5.925108     -1.206262
  H      -3.992677      6.659737      1.034028
  H      -5.952487      2.104944      7.994052
  H      -6.327687      2.369425      6.270983
  H      -6.461529      4.451699      8.500306
  H      -6.564786      4.848069      6.769153
  H      -8.403826      2.838802      8.206549
  H      -8.814625      4.537288      7.992183
  H      -8.032343      3.286893      3.045848
  H     -12.422961      1.998647      3.647287
  H     -13.944659      1.839994      5.629549
  H     -13.101507      2.423871      7.904950
  H     -10.757770      3.155238      8.220903
  N      -2.675774      3.555641      3.514736
  H      -2.159225      3.632488      2.635598
97
Coordinates from ORCA-job orca E -6203.662440846264
  N      -2.939719      1.375944      5.111483
  Mo     -3.518997      3.370912      5.037146
  N      -4.486096      3.144006      6.840948
  C      -3.616404      3.187331      8.011460
  C      -2.258666      2.557357      7.684310
  N      -1.708127      3.153591      6.429435
  C      -0.765205      2.247540      5.716150
  C      -1.533380      1.154059      4.919072
  C      -1.104884      4.493313      6.688281
  C      -1.592196      5.479840      5.615443
  N      -3.009784      5.281022      5.487995
  H      -1.244364      1.225186      3.847860
  H      -1.251512      0.147483      5.279635
  H      -0.207803      2.880392      5.014352
  H      -0.054228      1.815537      6.440943
  H      -1.336278      6.506350      5.931462
  H      -1.089402      5.279511      4.646065
  H      -1.480346      4.842787      7.659543
  H      -0.006270      4.404368      6.751597
  H      -4.058645      2.620837      8.854413
  H      -3.468614      4.227804      8.373870
  H      -2.396740      1.486348      7.496692
  H      -1.535830      2.694416      8.508145
  C      -3.914820      1.099901      4.120275
  C      -4.916933     -0.018806      4.457216
  C      -6.327909      0.198707      3.864264
  C      -6.298754      0.518311      2.393997
  N      -6.265907      1.803460      2.056829
  C      -6.167442      2.105508      0.733608
  N      -6.128486      1.267612     -0.284541
  C      -6.181393     -0.061508      0.035001
  C      -6.146510     -1.023164     -1.006814
  C      -6.175962     -2.369133     -0.709299
  C      -6.241074     -2.810160      0.634824
  C      -6.281550     -1.895384      1.667226
  C      -6.258697     -0.504325      1.392111
  C      -3.890027      6.307370      6.008789
  C      -3.880185      7.563940      5.122011
  C      -4.194635      7.240748      3.662932
  C      -5.611487      6.815275      3.375742
  N      -6.517285      6.909129      4.340260
  C      -7.786078      6.501709      4.054842
  N      -8.245183      6.023174      2.918244
  C      -7.344331      5.968356      1.888444
  C      -7.782662      5.529007      0.613818
  C      -6.898946      5.487120     -0.445757
  C      -5.545996      5.865251     -0.269762
  C      -5.094420      6.288432      0.965226
  C      -5.982863      6.354920      2.067431
  C      -5.885467      2.891773      7.122562
  C      -6.750570      4.121472      7.447114
  C      -8.239967      3.775711      7.485206
  C      -8.867317      3.434783      6.152482
  N      -8.126260      3.525144      5.059879
  C      -8.696561      3.187922      3.868603
  N      -9.920613      2.746022      3.663016
  C     -10.718648      2.669986      4.772287
  C     -12.059026      2.233439      4.626203
  C     -12.889034      2.158419      5.725343
  C     -12.415636      2.511985      7.010686
  C     -11.112118      2.934524      7.181523
  C     -10.237575      3.021459      6.070667
  H      -3.519687      1.020718      3.091631
  H      -4.626761      2.045957      4.105183
  H      -4.997212     -0.091194      5.550890
  H      -4.500345     -0.969510      4.085901
  H      -6.930965     -0.700420      4.051614
  H      -6.810446      1.043657      4.377373
  H      -6.119612      3.172770      0.500295
  H      -6.092535     -0.661967     -2.035220
  H      -6.148342     -3.105686     -1.514705
  H      -6.260988     -3.879403      0.851449
  H      -6.332889     -2.242673      2.699908
  H      -4.911712      5.912746      6.028731
  H      -3.638973      6.596600      7.054336
  H      -2.887317      8.040332      5.165914
  H      -4.607076      8.289451      5.520353
  H      -3.980442      8.120267      3.028731
  H      -3.516074      6.441699      3.320314
  H      -8.498517      6.579205      4.881992
  H      -8.827729      5.233365      0.505703
  H      -7.238833      5.147881     -1.426183
  H      -4.858158      5.817372     -1.116145
  H      -4.050605      6.577102      1.094955
  H      -5.970550      2.169433      7.964554
  H      -6.330322      2.410900      6.238388
  H      -6.462458      4.538142      8.425853
  H      -6.562816      4.894352      6.688118
  H      -8.406214      2.922479      8.167852
  H      -8.814466      4.611475      7.920925
  H      -8.033622      3.280217      3.004318
  H     -12.404305      1.970640      3.625100
  H     -13.921884      1.826089      5.606175
  H     -13.086269      2.449094      7.869021
  H     -10.753727      3.205719      8.175204
  N      -2.705168      3.583826      3.451455
  H      -2.216799      3.669674      2.555947
97
Coordinates from ORCA-job orca E -6203.665767918717
  N      -2.971462      1.383529      5.098450
  Mo     -3.517259      3.385067      5.007376
  N      -4.491782      3.169992      6.820341
  C      -3.627028      3.204472      7.990980
  C      -2.280357      2.555359      7.669060
  N      -1.715147      3.144920      6.421162
  C      -0.785961      2.228088      5.705670
  C      -1.566651      1.150788      4.900103
  C      -1.095952      4.475890      6.682173
  C      -1.576617      5.470763      5.614306
  N      -2.996410      5.289595      5.486124
  H      -1.278085      1.226552      3.829609
  H      -1.291264      0.138921      5.251189
  H      -0.215204      2.855397      5.009857
  H      -0.082292      1.780439      6.428026
  H      -1.308160      6.493784      5.932004
  H      -1.073285      5.268610      4.646327
  H      -1.464636      4.825793      7.656104
  H       0.001303      4.374636      6.743514
  H      -4.076645      2.643642      8.833908
  H      -3.466026      4.242015      8.356905
  H      -2.433312      1.487110      7.477703
  H      -1.559508      2.679460      8.496752
  C      -3.947472      1.113580      4.105866
  C      -4.959344      0.006748      4.451622
  C      -6.364840      0.221289      3.848398
  C      -6.330430      0.503256      2.372156
  N      -6.312418      1.779893      2.004623
  C      -6.212900      2.050637      0.675875
  N      -6.154766      1.189086     -0.320676
  C      -6.192259     -0.132564      0.029908
  C      -6.139071     -1.117919     -0.987552
  C      -6.154946     -2.456574     -0.657382
  C      -6.225235     -2.865113      0.695813
  C      -6.283789     -1.926364      1.705291
  C      -6.273557     -0.542599      1.396798
  C      -3.865510      6.308660      6.032392
  C      -3.865809      7.579907      5.164543
  C      -4.175220      7.282940      3.698666
  C      -5.588314      6.865833      3.386218
  N      -6.510726      6.950462      4.335339
  C      -7.777344      6.566173      4.016592
  N      -8.222366      6.123158      2.860388
  C      -7.300987      6.066301      1.850384
  C      -7.718219      5.651366      0.561596
  C      -6.811755      5.606617     -0.477670
  C      -5.457190      5.956366     -0.265897
  C      -5.025695      6.354159      0.984237
  C      -5.937307      6.424516      2.066014
  C      -5.890075      2.914938      7.098769
  C      -6.762304      4.141290      7.416507
  C      -8.247082      3.781206      7.479451
  C      -8.886337      3.421108      6.158416
  N      -8.163727      3.530443      5.055554
  C      -8.743749      3.187223      3.871619
  N      -9.960541      2.719922      3.682422
  C     -10.740080      2.618406      4.803170
  C     -12.071500      2.150604      4.675058
  C     -12.882845      2.051015      5.786361
  C     -12.398821      2.410852      7.065702
  C     -11.103424      2.864008      7.219100
  C     -10.247601      2.975845      6.095901
  H      -3.550311      1.025575      3.078709
  H      -4.650046      2.065312      4.068015
  H      -5.046663     -0.046907      5.545705
  H      -4.545852     -0.953202      4.102079
  H      -6.975652     -0.667910      4.056886
  H      -6.841453      1.082035      4.339013
  H      -6.180200      3.112493      0.417727
  H      -6.082773     -0.781180     -2.023582
  H      -6.113229     -3.212044     -1.443879
  H      -6.235023     -3.928788      0.937923
  H      -6.339254     -2.248880      2.745284
  H      -4.886258      5.912084      6.059383
  H      -3.603403      6.583786      7.078631
  H      -2.873958      8.057472      5.214175
  H      -4.591209      8.298162      5.577272
  H      -3.951955      8.169950      3.078964
  H      -3.496148      6.486747      3.350163
  H      -8.503989      6.635058      4.831910
  H      -8.765155      5.376514      0.426276
  H      -7.135027      5.286772     -1.469718
  H      -4.751769      5.905276     -1.096490
  H      -3.979975      6.618823      1.141843
  H      -5.975861      2.196806      7.944043
  H      -6.332581      2.425773      6.217715
  H      -6.464781      4.575434      8.384371
  H      -6.593191      4.904657      6.644169
  H      -8.395747      2.934001      8.173225
  H      -8.825631      4.613888      7.915639
  H      -8.096655      3.300112      2.997565
  H     -12.425455      1.883775      3.678233
  H     -13.909027      1.694348      5.681320
  H     -13.054848      2.328360      7.933660
  H     -10.736813      3.139419      8.208513
  N      -2.734555      3.604481      3.407092
  H      -2.263889      3.694636      2.503669
97
Coordinates from ORCA-job orca E -6203.668872522636
  N      -2.976847      1.389417      5.082145
  Mo     -3.481574      3.395574      4.968959
  N      -4.481001      3.197362      6.785691
  C      -3.630816      3.222314      7.963103
  C      -2.292942      2.550132      7.658074
  N      -1.700553      3.130029      6.421836
  C      -0.783468      2.201919      5.708044
  C      -1.571914      1.144370      4.886429
  C      -1.065110      4.451216      6.686503
  C      -1.532811      5.454447      5.619836
  N      -2.954529      5.292676      5.486406
  H      -1.276903      1.224767      3.818834
  H      -1.305875      0.126346      5.228495
  H      -0.192726      2.822566      5.022913
  H      -0.092064      1.734770      6.430363
  H      -1.251548      6.474097      5.939324
  H      -1.024279      5.249544      4.655950
  H      -1.430976      4.802926      7.661367
  H       0.030276      4.337599      6.751328
  H      -4.095448      2.670444      8.804155
  H      -3.455989      4.256703      8.333489
  H      -2.462015      1.484916      7.463414
  H      -1.581271      2.660112      8.496233
  C      -3.948822      1.125016      4.082538
  C      -4.972036      0.030458      4.429835
  C      -6.364574      0.247972      3.803908
  C      -6.307679      0.499038      2.324316
  N      -6.288624      1.768628      1.933864
  C      -6.172028      2.015250      0.602729
  N      -6.090982      1.135354     -0.375886
  C      -6.127154     -0.180027     -0.002409
  C      -6.051724     -1.183039     -0.999725
  C      -6.068609     -2.515715     -0.644263
  C      -6.162888     -2.898305      0.714201
  C      -6.243428     -1.941330      1.704999
  C      -6.231106     -0.563843      1.371096
  C      -3.810449      6.301969      6.063570
  C      -3.848249      7.578532      5.202710
  C      -4.205390      7.279217      3.749291
  C      -5.626771      6.859970      3.487683
  N      -6.519981      6.967933      4.462201
  C      -7.799154      6.598275      4.185329
  N      -8.285626      6.152322      3.046871
  C      -7.391609      6.050322      2.016851
  C      -7.847528      5.605072      0.752387
  C      -6.966616      5.508388     -0.304706
  C      -5.601489      5.835992     -0.134850
  C      -5.131945      6.264351      1.091030
  C      -6.015387      6.387526      2.190449
  C      -5.883763      2.954618      7.043352
  C      -6.747501      4.193850      7.333656
  C      -8.235537      3.850383      7.399211
  C      -8.874879      3.475167      6.082973
  N      -8.151891      3.572009      4.978536
  C      -8.732860      3.220261      3.797889
  N      -9.952171      2.757069      3.613652
  C     -10.731957      2.664126      4.735414
  C     -12.063786      2.196768      4.611734
  C     -12.874106      2.105923      5.725209
  C     -12.387962      2.474675      7.001118
  C     -11.091738      2.927711      7.150172
  C     -10.236548      3.030253      6.025276
  H      -3.543905      1.028387      3.059035
  H      -4.641042      2.078489      4.013524
  H      -5.074704     -0.004887      5.523509
  H      -4.560709     -0.938878      4.105204
  H      -6.989966     -0.628996      4.023526
  H      -6.835618      1.124310      4.270243
  H      -6.144389      3.072986      0.325887
  H      -5.978583     -0.865480     -2.040563
  H      -6.009861     -3.285886     -1.415131
  H      -6.174068     -3.957449      0.975866
  H      -6.317788     -2.244552      2.749582
  H      -4.827224      5.895815      6.118734
  H      -3.520429      6.573384      7.102903
  H      -2.856759      8.059782      5.218396
  H      -4.560719      8.292986      5.642734
  H      -4.000425      8.159219      3.114020
  H      -3.538700      6.477447      3.388654
  H      -8.500664      6.687498      5.020924
  H      -8.902165      5.347082      0.649869
  H      -7.319199      5.164426     -1.278493
  H      -4.917364      5.742724     -0.979004
  H      -4.077318      6.508452      1.216546
  H      -5.992663      2.247035      7.894811
  H      -6.320392      2.458398      6.162478
  H      -6.446930      4.645490      8.292362
  H      -6.570673      4.940046      6.546205
  H      -8.395379      3.018341      8.108700
  H      -8.807508      4.695470      7.820540
  H      -8.085502      3.316564      2.921349
  H     -12.419080      1.922811      3.617193
  H     -13.900911      1.749263      5.624156
  H     -13.043295      2.399073      7.870634
  H     -10.723588      3.209814      8.137357
  N      -2.739012      3.629155      3.346225
  H      -2.294172      3.729630      2.431636
97
Coordinates from ORCA-job orca E -6203.671215692431
  N      -2.988250      1.403793      5.064417
  Mo     -3.472609      3.407564      4.942252
  N      -4.482824      3.213126      6.764757
  C      -3.636174      3.230042      7.942748
  C      -2.300900      2.546570      7.640500
  N      -1.696396      3.126000      6.411534
  C      -0.788655      2.196323      5.689542
  C      -1.584249      1.154189      4.855545
  C      -1.053815      4.441275      6.680315
  C      -1.521029      5.450648      5.618587
  N      -2.944591      5.298617      5.485813
  H      -1.295468      1.244316      3.787458
  H      -1.319004      0.130769      5.183027
  H      -0.188231      2.816119      5.011591
  H      -0.100953      1.713131      6.405183
  H      -1.231750      6.468864      5.936817
  H      -1.013165      5.245522      4.655136
  H      -1.412039      4.789805      7.659247
  H       0.041360      4.324484      6.738722
  H      -4.105541      2.680897      8.783410
  H      -3.453643      4.261523      8.318522
  H      -2.479721      1.483896      7.440846
  H      -1.592951      2.644972      8.483558
  C      -3.969599      1.136355      4.072141
  C      -4.989057      0.044619      4.435218
  C      -6.381399      0.257155      3.809587
  C      -6.329204      0.483801      2.325691
  N      -6.328259      1.747851      1.914156
  C      -6.221903      1.973678      0.578577
  N      -6.129155      1.078716     -0.385332
  C      -6.144170     -0.230826      0.009287
  C      -6.055809     -1.248366     -0.971468
  C      -6.055081     -2.575474     -0.593734
  C      -6.144284     -2.936322      0.770749
  C      -6.236562     -1.964548      1.746436
  C      -6.240981     -0.592708      1.390179
  C      -3.791142      6.300299      6.087000
  C      -3.835998      7.591483      5.245782
  C      -4.189081      7.314354      3.787207
  C      -5.610700      6.907111      3.510870
  N      -6.514942      7.028733      4.474796
  C      -7.796796      6.686019      4.179746
  N      -8.278141      6.257087      3.032026
  C      -7.370982      6.127491      2.016977
  C      -7.816729      5.680646      0.749490
  C      -6.920655      5.552332     -0.291905
  C      -5.551397      5.850143     -0.102590
  C      -5.091281      6.279910      1.126462
  C      -5.988993      6.434388      2.210856
  C      -5.884517      2.959057      7.010126
  C      -6.755678      4.192633      7.301726
  C      -8.240077      3.840011      7.381968
  C      -8.884306      3.461369      6.070028
  N      -8.170563      3.577763      4.961663
  C      -8.757638      3.237312      3.781695
  N      -9.974507      2.766786      3.600491
  C     -10.743193      2.646362      4.727113
  C     -12.070023      2.165226      4.607614
  C     -12.869346      2.048659      5.726802
  C     -12.376440      2.405232      7.003335
  C     -11.084552      2.871677      7.148244
  C     -10.240195      2.999740      6.017960
  H      -3.569227      1.031998      3.046800
  H      -4.656969      2.085133      3.984334
  H      -5.089473      0.024860      5.529752
  H      -4.577494     -0.929536      4.126102
  H      -7.012130     -0.611811      4.046850
  H      -6.845427      1.144429      4.262514
  H      -6.214200      3.027194      0.284033
  H      -5.988229     -0.947010     -2.017504
  H      -5.986853     -3.357467     -1.351772
  H      -6.142490     -3.991015      1.049763
  H      -6.307433     -2.251794      2.795976
  H      -4.807079      5.892377      6.151147
  H      -3.486045      6.558280      7.124906
  H      -2.844145      8.072345      5.267352
  H      -4.547650      8.298260      5.698895
  H      -3.973032      8.197804      3.160847
  H      -3.524697      6.510934      3.425702
  H      -8.507881      6.785368      5.006381
  H      -8.875396      5.445909      0.631853
  H      -7.265347      5.207541     -1.268363
  H      -4.855764      5.731951     -0.934664
  H      -4.032888      6.498431      1.266726
  H      -5.997497      2.249304      7.859248
  H      -6.315778      2.461392      6.126684
  H      -6.447148      4.651615      8.254413
  H      -6.593131      4.935638      6.508231
  H      -8.390047      3.009533      8.095304
  H      -8.813949      4.682760      7.805676
  H      -8.122445      3.356393      2.899914
  H     -12.430659      1.901593      3.612443
  H     -13.892413      1.681281      5.629539
  H     -13.023203      2.309735      7.876906
  H     -10.711294      3.144506      8.135862
  N      -2.793549      3.660953      3.289593
  H      -2.390740      3.777249      2.356777
97
Coordinates from ORCA-job orca E -6203.673242349443
  N      -2.985457      1.415815      5.049547
  Mo     -3.442225      3.417836      4.914673
  N      -4.480324      3.233353      6.728963
  C      -3.643709      3.241579      7.914159
  C      -2.310651      2.542182      7.626573
  N      -1.681458      3.114794      6.406241
  C      -0.781507      2.175019      5.687950
  C      -1.583711      1.149843      4.838653
  C      -1.025941      4.422679      6.677232
  C      -1.479974      5.436591      5.612817
  N      -2.905605      5.299988      5.477315
  H      -1.292618      1.245675      3.771900
  H      -1.330197      0.120131      5.156624
  H      -0.162188      2.787639      5.020182
  H      -0.107628      1.675343      6.405827
  H      -1.178858      6.452819      5.927246
  H      -0.971444      5.224354      4.651276
  H      -1.379573      4.774617      7.656706
  H       0.068443      4.296723      6.734687
  H      -4.126370      2.699628      8.752249
  H      -3.452260      4.270831      8.291697
  H      -2.502332      1.482394      7.423682
  H      -1.613181      2.628894      8.479750
  C      -3.974669      1.145916      4.061556
  C      -4.997154      0.061404      4.437468
  C      -6.384383      0.271859      3.799028
  C      -6.322469      0.470086      2.310630
  N      -6.328805      1.726333      1.874449
  C      -6.217049      1.927146      0.534831
  N      -6.107382      1.014560     -0.411146
  C      -6.112147     -0.287109      0.008751
  C      -6.005433     -1.322467     -0.951524
  C      -5.997711     -2.642231     -0.548126
  C      -6.098098     -2.977483      0.822438
  C      -6.207434     -1.988058      1.778876
  C      -6.218202     -0.623082      1.396350
  C      -3.738839      6.296320      6.106432
  C      -3.803663      7.596325      5.279022
  C      -4.188412      7.332691      3.825409
  C      -5.617924      6.934159      3.576289
  N      -6.503371      7.068846      4.556573
  C      -7.794922      6.741640      4.285987
  N      -8.303248      6.318399      3.147191
  C      -7.414501      6.165639      2.119090
  C      -7.887214      5.710041      0.864098
  C      -7.009311      5.553188     -0.189304
  C      -5.632329      5.831612     -0.025041
  C      -5.146057      6.270067      1.190906
  C      -6.024107      6.453344      2.287699
  C      -5.884682      2.977707      6.951243
  C      -6.758402      4.212244      7.233162
  C      -8.243109      3.862141      7.319436
  C      -8.891122      3.477946      6.010725
  N      -8.182345      3.596581      4.899244
  C      -8.775703      3.259496      3.721706
  N      -9.993755      2.789223      3.544730
  C     -10.755363      2.661736      4.675119
  C     -12.081512      2.177368      4.561386
  C     -12.873708      2.053900      5.685043
  C     -12.373979      2.406663      6.960079
  C     -11.082517      2.876255      7.099337
  C     -10.245254      3.011257      5.964499
  H      -3.573776      1.026824      3.037638
  H      -4.651111      2.093206      3.952414
  H      -5.104611      0.061026      5.531812
  H      -4.586397     -0.919460      4.149162
  H      -7.026269     -0.585412      4.049553
  H      -6.842332      1.173076      4.231138
  H      -6.219359      2.975124      0.219901
  H      -5.930627     -1.040684     -2.002811
  H      -5.915726     -3.438148     -1.290545
  H      -6.091495     -4.026795      1.121884
  H      -6.287297     -2.256128      2.833163
  H      -4.752219      5.886425      6.193714
  H      -3.406322      6.545867      7.137902
  H      -2.811210      8.076961      5.283515
  H      -4.505301      8.297116      5.756315
  H      -3.979363      8.217833      3.198877
  H      -3.535071      6.527048      3.448626
  H      -8.490320      6.851346      5.125019
  H      -8.951424      5.490357      0.765814
  H      -7.374969      5.201562     -1.156025
  H      -4.951198      5.690864     -0.866181
  H      -4.081637      6.472170      1.311604
  H      -6.011954      2.268161      7.798936
  H      -6.304650      2.479843      6.062360
  H      -6.445597      4.679971      8.180444
  H      -6.598941      4.947764      6.431995
  H      -8.394014      3.038065      8.040060
  H      -8.813928      4.710173      7.737350
  H      -8.146516      3.379830      2.836036
  H     -12.447380      1.916595      3.567188
  H     -13.896366      1.683746      5.592458
  H     -13.015261      2.305713      7.837245
  H     -10.703905      3.146245      8.085887
  N      -2.825733      3.676194      3.241408
  H      -2.468302      3.801461      2.291275
97
Coordinates from ORCA-job orca E -6203.675326381877
  N      -2.980823      1.432928      5.026709
  Mo     -3.429377      3.428657      4.896564
  N      -4.483499      3.237760      6.700277
  C      -3.648013      3.236036      7.887357
  C      -2.313039      2.532344      7.603791
  N      -1.670341      3.108866      6.391105
  C      -0.774855      2.167835      5.668758
  C      -1.582303      1.157845      4.803846
  C      -1.010748      4.412502      6.668999
  C      -1.461544      5.431497      5.607408
  N      -2.889356      5.301717      5.472506
  H      -1.295830      1.266743      3.737131
  H      -1.334093      0.122116      5.106260
  H      -0.144111      2.779831      5.011039
  H      -0.109523      1.653856      6.384537
  H      -1.153885      6.446537      5.919242
  H      -0.956044      5.217310      4.644961
  H      -1.358446      4.760535      7.651957
  H       0.083998      4.285217      6.719779
  H      -4.135830      2.694224      8.722446
  H      -3.452850      4.262758      8.268414
  H      -2.510031      1.475164      7.393532
  H      -1.623160      2.609522      8.463840
  C      -3.987497      1.154505      4.053685
  C      -4.998755      0.065878      4.447854
  C      -6.388394      0.265571      3.809541
  C      -6.329258      0.450277      2.318561
  N      -6.357719      1.702114      1.870369
  C      -6.248774      1.892280      0.528692
  N      -6.118940      0.973596     -0.408981
  C      -6.098980     -0.323666      0.023508
  C      -5.968768     -1.365778     -0.926971
  C      -5.938785     -2.681411     -0.511628
  C      -6.039645     -3.006250      0.861822
  C      -6.170477     -2.010471      1.809065
  C      -6.203358     -0.649177      1.414107
  C      -3.713514      6.292501      6.126085
  C      -3.789533      7.599390      5.310340
  C      -4.183842      7.346886      3.856649
  C      -5.618441      6.963282      3.609279
  N      -6.504871      7.126659      4.584760
  C      -7.803205      6.827966      4.310908
  N      -8.316888      6.408205      3.172914
  C      -7.425623      6.217832      2.153214
  C      -7.901624      5.751920      0.902606
  C      -7.020894      5.550427     -0.140955
  C      -5.637826      5.795680      0.028145
  C      -5.148871      6.245507      1.238728
  C      -6.029197      6.472256      2.326247
  C      -5.886999      2.974170      6.908150
  C      -6.761992      4.204437      7.203902
  C      -8.245898      3.853877      7.296577
  C      -8.899551      3.480643      5.987273
  N      -8.195539      3.611371      4.873825
  C      -8.796992      3.291897      3.695795
  N     -10.018276      2.829278      3.518305
  C     -10.772317      2.684888      4.651434
  C     -12.099706      2.203398      4.538939
  C     -12.884442      2.063080      5.665668
  C     -12.375983      2.395638      6.942750
  C     -11.083351      2.862156      7.080760
  C     -10.253414      3.013865      5.942610
  H      -3.595834      1.025013      3.027041
  H      -4.660345      2.095527      3.938250
  H      -5.104145      0.077176      5.542489
  H      -4.582609     -0.915432      4.169698
  H      -7.031257     -0.588250      4.069194
  H      -6.846033      1.172083      4.231510
  H      -6.272452      2.937044      0.203876
  H      -5.894916     -1.092281     -1.980577
  H      -5.839007     -3.482196     -1.246692
  H      -6.016229     -4.052522      1.171075
  H      -6.251009     -2.270754      2.865304
  H      -4.724795      5.881368      6.230506
  H      -3.358206      6.533675      7.151713
  H      -2.797347      8.080447      5.310923
  H      -4.488630      8.293650      5.800580
  H      -3.968301      8.232739      3.233248
  H      -3.537787      6.537589      3.475555
  H      -8.500481      6.961870      5.144940
  H      -8.970579      5.557976      0.800692
  H      -7.389487      5.189974     -1.103364
  H      -4.954206      5.620348     -0.804630
  H      -4.079998      6.420677      1.363302
  H      -6.019199      2.253216      7.745707
  H      -6.300395      2.488414      6.009808
  H      -6.441415      4.666628      8.151324
  H      -6.609021      4.944693      6.405752
  H      -8.395333      3.026388      8.013318
  H      -8.812212      4.702171      7.720313
  H      -8.174263      3.422124      2.807286
  H     -12.472267      1.958171      3.543242
  H     -13.907962      1.695008      5.574079
  H     -13.011545      2.281591      7.822469
  H     -10.697934      3.116818      8.068730
  N      -2.906655      3.702506      3.197518
  H      -2.621940      3.844405      2.225549
97
Coordinates from ORCA-job orca E -6203.677586352634
  N      -2.973548      1.454236      4.998586
  Mo     -3.416774      3.443487      4.883346
  N      -4.490273      3.244093      6.662478
  C      -3.656319      3.231511      7.853544
  C      -2.318563      2.523626      7.578285
  N      -1.659307      3.102960      6.373849
  C      -0.766985      2.158446      5.651096
  C      -1.579768      1.165100      4.768306
  C      -0.994023      4.401242      6.660894
  C      -1.436969      5.425905      5.601445
  N      -2.867284      5.304010      5.465006
  H      -1.293270      1.287307      3.702896
  H      -1.341658      0.123040      5.056460
  H      -0.122294      2.768668      5.005301
  H      -0.114647      1.630253      6.368318
  H      -1.122766      6.439156      5.911954
  H      -0.934531      5.209163      4.638201
  H      -1.337799      4.745523      7.646486
  H       0.100798      4.270682      6.707541
  H      -4.152072      2.689677      8.683607
  H      -3.458901      4.256342      8.236333
  H      -2.519163      1.468844      7.360864
  H      -1.639602      2.593112      8.447345
  C      -3.999820      1.166997      4.042662
  C      -4.997754      0.071815      4.453474
  C      -6.390044      0.256872      3.813480
  C      -6.330665      0.426456      2.319990
  N      -6.379662      1.672235      1.857607
  C      -6.268183      1.849532      0.514215
  N      -6.115897      0.923716     -0.413183
  C      -6.074439     -0.367852      0.034541
  C      -5.919079     -1.418380     -0.903634
  C      -5.869247     -2.728504     -0.474078
  C      -5.974748     -3.040658      0.902435
  C      -6.128809     -2.037046      1.837725
  C      -6.181541     -0.680715      1.427613
  C      -3.681440      6.290032      6.143900
  C      -3.766535      7.603663      5.341412
  C      -4.175602      7.361190      3.889986
  C      -5.613759      6.983480      3.652866
  N      -6.493700      7.157165      4.632359
  C      -7.796875      6.871062      4.364592
  N      -8.319882      6.454905      3.229330
  C      -7.433410      6.249251      2.208112
  C      -7.917914      5.780378      0.961210
  C      -7.042310      5.558226     -0.082272
  C      -5.655260      5.786355      0.082169
  C      -5.158749      6.240145      1.287938
  C      -6.034197      6.487543      2.375302
  C      -5.893850      2.976743      6.856607
  C      -6.768270      4.204615      7.164140
  C      -8.252441      3.856480      7.262368
  C      -8.913551      3.488645      5.954597
  N      -8.214664      3.619349      4.837507
  C      -8.825381      3.305342      3.662811
  N     -10.051129      2.851783      3.490230
  C     -10.797755      2.705821      4.627706
  C     -12.128360      2.230755      4.522162
  C     -12.905626      2.087714      5.653360
  C     -12.386733      2.410983      6.928847
  C     -11.091329      2.871346      7.060067
  C     -10.268807      3.025884      5.916736
  H      -3.619521      1.026471      3.012962
  H      -4.668009      2.103467      3.930634
  H      -5.102570      0.091436      5.548088
  H      -4.574030     -0.907956      4.182246
  H      -7.031385     -0.595815      4.080572
  H      -6.851775      1.167090      4.223141
  H      -6.309657      2.890118      0.177775
  H      -5.842721     -1.155159     -1.959758
  H      -5.750238     -3.535081     -1.200007
  H      -5.936260     -4.082938      1.223631
  H      -6.213157     -2.287283      2.896123
  H      -4.691313      5.879407      6.263602
  H      -3.303781      6.519750      7.163757
  H      -2.775053      8.085743      5.336007
  H      -4.462537      8.290949      5.845811
  H      -3.963357      8.251455      3.271476
  H      -3.534149      6.554091      3.497957
  H      -8.489834      7.013415      5.200842
  H      -8.989516      5.599104      0.863066
  H      -7.418145      5.194748     -1.040786
  H      -4.974775      5.594613     -0.749638
  H      -4.087311      6.401442      1.409527
  H      -6.031101      2.244396      7.683582
  H      -6.299520      2.504995      5.948099
  H      -6.441137      4.661594      8.111832
  H      -6.618649      4.948550      6.368651
  H      -8.402228      3.028150      7.977663
  H      -8.812260      4.707990      7.688403
  H      -8.208722      3.434526      2.770080
  H     -12.508807      1.992160      3.527742
  H     -13.931370      1.724343      5.566925
  H     -13.016553      2.294751      7.812483
  H     -10.697798      3.119215      8.046616
  N      -3.001935      3.732859      3.159404
  H      -2.813328      3.892031      2.167180
97
Coordinates from ORCA-job orca E -6203.679881128955
  N      -2.959586      1.470351      4.973712
  Mo     -3.404236      3.454163      4.881644
  N      -4.496855      3.245660      6.623680
  C      -3.665779      3.221983      7.821399
  C      -2.325576      2.512018      7.558761
  N      -1.648228      3.094180      6.364165
  C      -0.755651      2.145687      5.644953
  C      -1.570541      1.167850      4.742889
  C      -0.978113      4.387680      6.662058
  C      -1.409632      5.416558      5.602305
  N      -2.842045      5.302598      5.459249
  H      -1.277513      1.303222      3.680689
  H      -1.343000      0.120383      5.019111
  H      -0.096841      2.754739      5.012527
  H      -0.118940      1.605603      6.366882
  H      -1.091009      6.428271      5.912317
  H      -0.907104      5.196312      4.640319
  H      -1.323078      4.729200      7.648152
  H       0.116250      4.252652      6.710888
  H      -4.171459      2.678880      8.644054
  H      -3.469009      4.245418      8.205398
  H      -2.525695      1.458938      7.333798
  H      -1.660718      2.576704      8.438730
  C      -4.003141      1.172870      4.034023
  C      -4.983968      0.067353      4.458114
  C      -6.380626      0.233777      3.820510
  C      -6.325175      0.399250      2.326207
  N      -6.403163      1.640983      1.858618
  C      -6.294051      1.815666      0.514873
  N      -6.117885      0.890541     -0.408893
  C      -6.047561     -0.397821      0.044937
  C      -5.866082     -1.448934     -0.888603
  C      -5.788686     -2.755684     -0.454288
  C      -5.891853     -3.065440      0.923189
  C      -6.070112     -2.061650      1.853604
  C      -6.150619     -0.708426      1.437952
  C      -3.649839      6.288689      6.151561
  C      -3.741642      7.603042      5.351968
  C      -4.169790      7.362774      3.905357
  C      -5.613892      6.997456      3.686350
  N      -6.481705      7.191250      4.672347
  C      -7.791382      6.919796      4.418961
  N      -8.330034      6.499687      3.292883
  C      -7.455033      6.271726      2.266285
  C      -7.956331      5.794461      1.028944
  C      -7.093287      5.546688     -0.018587
  C      -5.701841      5.759306      0.130663
  C      -5.189846      6.222697      1.326012
  C      -6.052573      6.493496      2.417931
  C      -5.901469      2.979077      6.808071
  C      -6.771348      4.205759      7.130593
  C      -8.256199      3.861942      7.232515
  C      -8.923321      3.502333      5.925321
  N      -8.226703      3.631839      4.806576
  C      -8.844245      3.326166      3.633191
  N     -10.074809      2.884721      3.462696
  C     -10.818088      2.740178      4.602594
  C     -12.153497      2.276906      4.500208
  C     -12.927418      2.134520      5.633402
  C     -12.400919      2.446820      6.908782
  C     -11.101400      2.895868      7.036913
  C     -10.282048      3.049434      5.890933
  H      -3.634825      1.024202      3.001159
  H      -4.668552      2.106347      3.934254
  H      -5.086685      0.088494      5.552797
  H      -4.550447     -0.907958      4.186768
  H      -7.012637     -0.625006      4.090211
  H      -6.852679      1.140485      4.225394
  H      -6.359478      2.853726      0.174244
  H      -5.792621     -1.188234     -1.945498
  H      -5.649700     -3.561942     -1.176924
  H      -5.832171     -4.105298      1.248731
  H      -6.152967     -2.309207      2.912606
  H      -4.659122      5.880234      6.283361
  H      -3.255974      6.512893      7.166103
  H      -2.750673      8.085301      5.336617
  H      -4.433127      8.288796      5.864870
  H      -3.959767      8.253893      3.287005
  H      -3.539355      6.552868      3.502635
  H      -8.474601      7.078999      5.260012
  H      -9.030979      5.626282      0.942342
  H      -7.482674      5.176246     -0.968885
  H      -5.030693      5.548569     -0.703868
  H      -4.115923      6.372702      1.436674
  H      -6.042056      2.233677      7.622223
  H      -6.301512      2.525338      5.888687
  H      -6.439020      4.654001      8.080508
  H      -6.621782      4.955746      6.340651
  H      -8.407876      3.030627      7.943564
  H      -8.808859      4.715762      7.662981
  H      -8.229429      3.453311      2.738702
  H     -12.539644      2.046419      3.506063
  H     -13.956496      1.780109      5.549108
  H     -13.028207      2.331213      7.794303
  H     -10.702075      3.135620      8.023105
  N      -3.100465      3.755012      3.139276
  H      -3.026625      3.926940      2.134546
97
Coordinates from ORCA-job orca E -6203.681960173285
  N      -2.944257      1.483513      4.943020
  Mo     -3.397210      3.462729      4.883224
  N      -4.503034      3.242495      6.588130
  C      -3.676550      3.207320      7.793487
  C      -2.335014      2.497013      7.542558
  N      -1.641173      3.084586      6.360041
  C      -0.745707      2.135947      5.642469
  C      -1.557566      1.174999      4.716470
  C      -0.969855      4.374070      6.672808
  C      -1.390410      5.408410      5.613907
  N      -2.823885      5.302279      5.458365
  H      -1.253170      1.327293      3.659773
  H      -1.336312      0.122406      4.978072
  H      -0.073567      2.747398      5.026665
  H      -0.124488      1.583073      6.367798
  H      -1.070615      6.418464      5.927591
  H      -0.882421      5.188392      4.655163
  H      -1.321148      4.710371      7.658551
  H       0.123697      4.235666      6.729437
  H      -4.191808      2.660958      8.607502
  H      -3.482591      4.229033      8.181125
  H      -2.531121      1.445209      7.308694
  H      -1.684655      2.557535      8.433589
  C      -4.001368      1.175499      4.017132
  C      -4.958266      0.053625      4.451428
  C      -6.361679      0.191628      3.821962
  C      -6.320256      0.355686      2.327206
  N      -6.440349      1.592632      1.856984
  C      -6.344556      1.767442      0.512613
  N      -6.143235      0.846361     -0.409753
  C      -6.030321     -0.438128      0.047077
  C      -5.820874     -1.485588     -0.884763
  C      -5.702286     -2.788277     -0.448173
  C      -5.790818     -3.098155      0.930158
  C      -5.994934     -2.097777      1.858700
  C      -6.117172     -0.748734      1.440446
  C      -3.629821      6.286974      6.157405
  C      -3.726185      7.602170      5.361046
  C      -4.166492      7.363645      3.918124
  C      -5.615052      7.009329      3.713182
  N      -6.472845      7.217716      4.704686
  C      -7.787076      6.957856      4.463170
  N      -8.338460      6.535863      3.344613
  C      -7.473908      6.292233      2.312631
  C      -7.989875      5.811080      1.083135
  C      -7.137985      5.546017      0.031194
  C      -5.743599      5.746679      0.167286
  C      -5.217712      6.214935      1.354587
  C      -6.068798      6.501099      2.451378
  C      -5.909655      2.981038      6.767265
  C      -6.769400      4.209075      7.106988
  C      -8.255811      3.874241      7.213292
  C      -8.929717      3.523514      5.907336
  N      -8.233376      3.644862      4.787699
  C      -8.855845      3.344734      3.615491
  N     -10.092016      2.919396      3.447072
  C     -10.835269      2.784000      4.588312
  C     -12.176550      2.337227      4.488022
  C     -12.949984      2.202836      5.622357
  C     -12.417291      2.506930      6.897268
  C     -11.112312      2.940157      7.023279
  C     -10.293455      3.085493      5.875831
  H      -3.644711      1.027646      2.980087
  H      -4.668826      2.104461      3.935155
  H      -5.055757      0.072336      5.546589
  H      -4.509898     -0.914012      4.176591
  H      -6.973822     -0.680095      4.096392
  H      -6.850458      1.088654      4.227457
  H      -6.445100      2.802195      0.169902
  H      -5.759951     -1.225229     -1.942441
  H      -5.541958     -3.591565     -1.169533
  H      -5.699108     -4.134976      1.257558
  H      -6.066705     -2.344713      2.918532
  H      -4.639229      5.879487      6.294066
  H      -3.228497      6.506297      7.169640
  H      -2.736261      8.086002      5.340660
  H      -4.416171      8.286623      5.877856
  H      -3.958244      8.255785      3.300534
  H      -3.545242      6.551267      3.506425
  H      -8.461344      7.129752      5.308942
  H      -9.066727      5.653172      1.006580
  H      -7.538749      5.172198     -0.912929
  H      -5.081381      5.523601     -0.670921
  H      -4.142029      6.357292      1.455420
  H      -6.053268      2.222423      7.567536
  H      -6.308835      2.547550      5.838038
  H      -6.430540      4.646675      8.059463
  H      -6.617537      4.965557      6.323756
  H      -8.411050      3.040716      7.920865
  H      -8.799876      4.730660      7.649092
  H      -8.239751      3.463178      2.720789
  H     -12.567130      2.112432      3.494372
  H     -13.983375      1.861023      5.539669
  H     -13.044200      2.397661      7.783777
  H     -10.708405      3.173917      8.009000
  N      -3.202248      3.779874      3.128947
  H      -3.251786      3.962019      2.124744
97
Coordinates from ORCA-job orca E -6203.683902292913
  N      -2.928434      1.489394      4.916969
  Mo     -3.394314      3.464241      4.887452
  N      -4.508484      3.234963      6.561181
  C      -3.689244      3.192541      7.775496
  C      -2.346968      2.483345      7.536840
  N      -1.637683      3.074321      6.366119
  C      -0.737897      2.125910      5.652290
  C      -1.541408      1.180383      4.701315
  C      -0.967813      4.361760      6.690551
  C      -1.376810      5.398194      5.628665
  N      -2.810083      5.301403      5.456300
  H      -1.221165      1.348155      3.651759
  H      -1.323055      0.123830      4.949901
  H      -0.051911      2.739782      5.054381
  H      -0.132552      1.561036      6.381527
  H      -1.056944      6.407508      5.944699
  H      -0.858850      5.176563      4.675906
  H      -1.329255      4.696054      7.673445
  H       0.124574      4.220825      6.759957
  H      -4.213549      2.643584      8.581525
  H      -3.500247      4.213282      8.166359
  H      -2.537180      1.431835      7.296528
  H      -1.710805      2.541989      8.438481
  C      -3.994409      1.166917      4.002122
  C      -4.922274      0.026148      4.446601
  C      -6.332995      0.134807      3.830315
  C      -6.310684      0.309394      2.336879
  N      -6.472833      1.545102      1.876442
  C      -6.394105      1.732213      0.532978
  N      -6.170989      0.824379     -0.397094
  C      -6.015063     -0.459459      0.049339
  C      -5.781142     -1.493011     -0.891627
  C      -5.620871     -2.794841     -0.465607
  C      -5.690748     -3.117258      0.910546
  C      -5.917373     -2.130001      1.847889
  C      -6.081935     -0.782312      1.440779
  C      -3.617360      6.287343      6.151732
  C      -3.715210      7.602144      5.355419
  C      -4.161572      7.363992      3.914662
  C      -5.613841      7.020340      3.718770
  N      -6.464765      7.240328      4.713735
  C      -7.781958      6.989537      4.480902
  N      -8.342615      6.565463      3.368320
  C      -7.486277      6.309728      2.332367
  C      -8.013485      5.825209      1.109566
  C      -7.169902      5.547050      0.054356
  C      -5.774003      5.740455      0.179903
  C      -5.237193      6.213464      1.360560
  C      -6.078812      6.509565      2.461605
  C      -5.917735      2.978235      6.735826
  C      -6.767603      4.208417      7.088745
  C      -8.255756      3.883983      7.201980
  C      -8.939873      3.539875      5.899822
  N      -8.247011      3.649705      4.777194
  C      -8.877351      3.353375      3.608189
  N     -10.119811      2.945877      3.446222
  C     -10.860885      2.824082      4.590602
  C     -12.208753      2.396812      4.496350
  C     -12.979303      2.274935      5.634157
  C     -12.436849      2.572692      6.906383
  C     -11.125328      2.987487      7.026346
  C     -10.309456      3.119848      5.875339
  H      -3.647547      1.025099      2.960782
  H      -4.668383      2.087696      3.936313
  H      -5.011267      0.041151      5.542595
  H      -4.457534     -0.932412      4.166528
  H      -6.920696     -0.753446      4.105990
  H      -6.839462      1.017012      4.245733
  H      -6.529644      2.765865      0.198542
  H      -5.735831     -1.223169     -1.947602
  H      -5.441937     -3.587847     -1.193765
  H      -5.566566     -4.153365      1.229025
  H      -5.974913     -2.386348      2.906252
  H      -4.627680      5.881305      6.288552
  H      -3.216311      6.506030      7.163949
  H      -2.725981      8.087248      5.333611
  H      -4.405289      8.287163      5.871337
  H      -3.952961      8.255950      3.296909
  H      -3.548020      6.548317      3.497751
  H      -8.449020      7.171672      5.330320
  H      -9.091751      5.674356      1.040964
  H      -7.578839      5.170064     -0.884905
  H      -5.119220      5.508874     -0.661655
  H      -4.160428      6.352273      1.452952
  H      -6.064119      2.208996      7.524120
  H      -6.316301      2.561260      5.798713
  H      -6.421900      4.638117      8.042321
  H      -6.614171      4.969466      6.310429
  H      -8.413333      3.050459      7.909147
  H      -8.791025      4.743086      7.643015
  H      -8.261587      3.459064      2.711950
  H     -12.606533      2.176250      3.504722
  H     -14.017753      1.947951      5.556426
  H     -13.061467      2.473338      7.795562
  H     -10.714138      3.216662      8.010090
  N      -3.301170      3.791080      3.126131
  H      -3.474650      3.972201      2.135654
97
Coordinates from ORCA-job orca E -6203.685898628589
  N      -2.918307      1.495392      4.888162
  Mo     -3.399371      3.465713      4.892334
  N      -4.512568      3.229687      6.546452
  C      -3.700126      3.180397      7.767907
  C      -2.358561      2.469881      7.535210
  N      -1.638140      3.064696      6.375205
  C      -0.735798      2.119107      5.660385
  C      -1.529699      1.190225      4.683945
  C      -0.970927      4.350367      6.710821
  C      -1.368857      5.389359      5.646619
  N      -2.800878      5.304567      5.456255
  H      -1.194160      1.374423      3.642001
  H      -1.311279      0.129965      4.917674
  H      -0.037691      2.736845      5.080613
  H      -0.143893      1.540487      6.389849
  H      -1.048128      6.397444      5.966344
  H      -0.839133      5.167171      4.700544
  H      -1.343079      4.682557      7.690633
  H       0.120192      4.207420      6.793707
  H      -4.231737      2.628846      8.566979
  H      -3.514671      4.199577      8.163327
  H      -2.544667      1.418783      7.288836
  H      -1.732775      2.524629      8.444847
  C      -3.990480      1.156905      3.982473
  C      -4.886471     -0.004919      4.434341
  C      -6.304059      0.074371      3.831359
  C      -6.300264      0.259708      2.339610
  N      -6.499549      1.494297      1.890267
  C      -6.435139      1.694150      0.548001
  N      -6.192661      0.800062     -0.390245
  C      -5.999298     -0.482984      0.044101
  C      -5.743714     -1.501552     -0.906711
  C      -5.546700     -2.802418     -0.492195
  C      -5.600168     -3.137520      0.881210
  C      -5.846788     -2.164209      1.828251
  C      -6.048953     -0.818158      1.433541
  C      -3.610105      6.291933      6.144477
  C      -3.708063      7.606439      5.348236
  C      -4.156782      7.367939      3.908514
  C      -5.611428      7.030068      3.718809
  N      -6.457663      7.255456      4.716813
  C      -7.776150      7.007078      4.491489
  N      -8.343054      6.579087      3.383946
  C      -7.493066      6.317930      2.344087
  C      -8.028162      5.829329      1.126969
  C      -7.190684      5.546419      0.067762
  C      -5.794735      5.741214      0.183636
  C      -5.249855      6.218885      1.359139
  C      -6.084020      6.517206      2.465014
  C      -5.924757      2.977737      6.717778
  C      -6.765280      4.210440      7.080386
  C      -8.255096      3.896504      7.200021
  C      -8.947689      3.555169      5.901991
  N      -8.256390      3.648233      4.777334
  C      -8.892686      3.352398      3.611329
  N     -10.141318      2.963872      3.455015
  C     -10.882486      2.860760      4.601350
  C     -12.236834      2.454718      4.511820
  C     -13.006707      2.350547      5.652146
  C     -12.456606      2.645675      6.921491
  C     -11.138407      3.040553      7.036666
  C     -10.323332      3.154699      5.883355
  H      -3.651950      1.027937      2.936457
  H      -4.674653      2.065659      3.933157
  H      -4.966311      0.005984      5.531188
  H      -4.404222     -0.953566      4.149140
  H      -6.867069     -0.829635      4.108222
  H      -6.827273      0.941572      4.257725
  H      -6.601052      2.726422      0.222755
  H      -5.711997     -1.221845     -1.960556
  H      -5.351212     -3.584719     -1.227566
  H      -5.447112     -4.172752      1.189685
  H      -5.891445     -2.430566      2.884773
  H      -4.621808      5.887521      6.278920
  H      -3.213382      6.511407      7.158206
  H      -2.719344      8.092780      5.327131
  H      -4.399199      8.292169      5.861725
  H      -3.948755      8.259484      3.289970
  H      -3.547803      6.550147      3.488583
  H      -8.437464      7.194853      5.344295
  H      -9.106860      5.678967      1.065603
  H      -7.604855      5.165923     -0.867762
  H      -5.146055      5.507515     -0.662026
  H      -4.172816      6.360993      1.443188
  H      -6.073759      2.199949      7.495953
  H      -6.323270      2.573989      5.774634
  H      -6.413536      4.634506      8.034340
  H      -6.610427      4.974555      6.305464
  H      -8.415173      3.065358      7.909725
  H      -8.782967      4.758755      7.643696
  H      -8.275706      3.441604      2.714327
  H     -12.640254      2.235495      3.522253
  H     -14.050330      2.039723      5.578526
  H     -13.080666      2.560402      7.812461
  H     -10.721639      3.268091      8.018431
  N      -3.404586      3.807973      3.131169
  H      -3.700830      3.982120      2.168695
97
Coordinates from ORCA-job orca E -6203.688014504779
  N      -2.917267      1.503492      4.860413
  Mo     -3.413522      3.469445      4.899005
  N      -4.513685      3.227286      6.548486
  C      -3.706316      3.171482      7.774290
  C      -2.367377      2.459291      7.538845
  N      -1.641593      3.057686      6.386627
  C      -0.740815      2.115570      5.666448
  C      -1.526448      1.203698      4.667523
  C      -0.975939      4.341737      6.729091
  C      -1.364435      5.383191      5.663366
  N      -2.794316      5.314485      5.457080
  H      -1.177570      1.401805      3.632593
  H      -1.306484      0.140297      4.887152
  H      -0.032587      2.736538      5.102455
  H      -0.159104      1.522133      6.392435
  H      -1.040107      6.389423      5.986520
  H      -0.823596      5.159804      4.723687
  H      -1.356158      4.673463      7.706146
  H       0.113971      4.196391      6.823048
  H      -4.242085      2.616786      8.568030
  H      -3.522589      4.188386      8.175653
  H      -2.552635      1.408945      7.286975
  H      -1.746138      2.507617      8.452718
  C      -3.992455      1.147209      3.961785
  C      -4.856340     -0.035509      4.418212
  C      -6.279595      0.018831      3.827067
  C      -6.289902      0.214882      2.337341
  N      -6.515921      1.449671      1.899652
  C      -6.460410      1.662077      0.558882
  N      -6.203362      0.780727     -0.387319
  C      -5.983738     -0.502453      0.034026
  C      -5.712407     -1.506643     -0.926545
  C      -5.489317     -2.807546     -0.523586
  C      -5.531657     -3.154930      0.846597
  C      -5.792980     -2.194847      1.803498
  C      -6.021999     -0.849536      1.421569
  C      -3.604386      6.304628      6.134561
  C      -3.700540      7.618148      5.336787
  C      -4.149868      7.376445      3.897842
  C      -5.606385      7.042130      3.713314
  N      -6.449607      7.273316      4.712991
  C      -7.768407      7.023859      4.494731
  N      -8.339666      6.587276      3.392862
  C      -7.494706      6.320789      2.350350
  C      -8.035327      5.823825      1.139755
  C      -7.202097      5.536820      0.077499
  C      -5.806941      5.737394      0.184395
  C      -5.255954      6.223609      1.354167
  C      -6.084285      6.524082      2.463750
  C      -5.928925      2.977806      6.715990
  C      -6.763462      4.211918      7.083779
  C      -8.254794      3.906102      7.205902
  C      -8.952119      3.565628      5.910523
  N      -8.260497      3.642921      4.785341
  C      -8.899640      3.346758      3.620829
  N     -10.152987      2.974625      3.467493
  C     -10.896496      2.888916      4.613885
  C     -12.255842      2.501650      4.525844
  C     -13.027249      2.414180      5.667048
  C     -12.472991      2.708080      6.934475
  C     -11.149330      3.085497      7.048008
  C     -10.332853      3.182521      5.894425
  H      -3.659922      1.036573      2.911353
  H      -4.689950      2.039858      3.928066
  H      -4.927042     -0.028029      5.515858
  H      -4.358035     -0.974877      4.128870
  H      -6.821516     -0.898042      4.104308
  H      -6.816126      0.872967      4.264165
  H      -6.647688      2.693535      0.242940
  H      -5.689930     -1.217082     -1.977911
  H      -5.281690     -3.579957     -1.266000
  H      -5.358017     -4.189959      1.144677
  H      -5.828744     -2.471465      2.857767
  H      -4.618173      5.903164      6.265525
  H      -3.214757      6.527163      7.150603
  H      -2.711537      8.104256      5.316291
  H      -4.392073      8.306299      5.846345
  H      -3.941707      8.265215      3.275449
  H      -3.544709      6.554983      3.478765
  H      -8.425276      7.218129      5.349641
  H      -9.113900      5.670390      1.085150
  H      -7.619344      5.149480     -0.853828
  H      -5.163306      5.501663     -0.664593
  H      -4.179065      6.372181      1.429877
  H      -6.080052      2.193252      7.485891
  H      -6.326118      2.583106      5.768296
  H      -6.408940      4.632324      8.038440
  H      -6.607116      4.978423      6.311557
  H      -8.417291      3.077921      7.918958
  H      -8.778565      4.770317      7.650588
  H      -8.280126      3.421135      2.724299
  H     -12.662317      2.282766      3.537538
  H     -14.075069      2.117639      5.595199
  H     -13.098159      2.636048      7.825796
  H     -10.729685      3.312376      8.028700
  N      -3.511168      3.824673      3.140846
  H      -3.926295      3.978099      2.218978
97
Coordinates from ORCA-job orca E -6203.690171870197
  N      -2.920869      1.515529      4.835715
  Mo     -3.430715      3.475871      4.907619
  N      -4.510279      3.230496      6.564601
  C      -3.707928      3.167826      7.792116
  C      -2.372584      2.450288      7.547648
  N      -1.645463      3.051824      6.400673
  C      -0.749071      2.114195      5.671635
  C      -1.528340      1.219555      4.652849
  C      -0.980201      4.333519      6.748190
  C      -1.357391      5.377800      5.681326
  N      -2.784201      5.327751      5.459892
  H      -1.169554      1.429080      3.623445
  H      -1.308021      0.153170      4.859114
  H      -0.032055      2.737466      5.121288
  H      -0.175293      1.505277      6.391507
  H      -1.026680      6.381214      6.008158
  H      -0.806573      5.152562      4.747441
  H      -1.366623      4.665491      7.722858
  H       0.108833      4.185811      6.850820
  H      -4.246934      2.610854      8.581675
  H      -3.522627      4.181827      8.199671
  H      -2.562360      1.401540      7.290812
  H      -1.750935      2.488795      8.462440
  C      -3.995519      1.138841      3.941114
  C      -4.827399     -0.065851      4.398610
  C      -6.257401     -0.037982      3.818998
  C      -6.283601      0.167397      2.330829
  N      -6.541847      1.400540      1.903983
  C      -6.500412      1.623182      0.564051
  N      -6.229629      0.754482     -0.389956
  C      -5.978434     -0.526640      0.019411
  C      -5.692174     -1.516881     -0.950443
  C      -5.437874     -2.815833     -0.558036
  C      -5.463113     -3.173335      0.809663
  C      -5.738435     -2.226384      1.775998
  C      -5.999423     -0.883540      1.405762
  C      -3.594691      6.322103      6.125262
  C      -3.687758      7.632967      5.322797
  C      -4.143259      7.383533      3.886624
  C      -5.603109      7.054772      3.713160
  N      -6.439366      7.297666      4.716412
  C      -7.759904      7.049127      4.510799
  N      -8.340206      6.600096      3.418370
  C      -7.504009      6.322395      2.371875
  C      -8.054869      5.812476      1.171630
  C      -7.229973      5.515019      0.104931
  C      -5.834627      5.718646      0.197583
  C      -5.272959      6.217395      1.357583
  C      -6.091575      6.527426      2.472048
  C      -5.928989      2.983899      6.721965
  C      -6.760042      4.219335      7.089925
  C      -8.253153      3.920069      7.208283
  C      -8.949758      3.580928      5.912339
  N      -8.254322      3.645866      4.789016
  C      -8.892417      3.350526      3.623552
  N     -10.149080      2.991826      3.468210
  C     -10.897812      2.919624      4.612130
  C     -12.260693      2.547617      4.520799
  C     -13.036671      2.473009      5.660275
  C     -12.482988      2.765138      6.927943
  C     -11.155423      3.128395      7.044583
  C     -10.334433      3.212268      5.893439
  H      -3.665481      1.049042      2.887533
  H      -4.708774      2.012066      3.920749
  H      -4.889152     -0.061244      5.496975
  H      -4.312610     -0.995473      4.106069
  H      -6.777565     -0.967236      4.096554
  H      -6.807544      0.802440      4.266830
  H      -6.713737      2.651979      0.256332
  H      -5.683626     -1.219317     -1.999802
  H      -5.218700     -3.578454     -1.307282
  H      -5.264846     -4.206679      1.098332
  H      -5.760551     -2.511885      2.828349
  H      -4.610895      5.924801      6.253994
  H      -3.212029      6.549952      7.143178
  H      -2.697019      8.115554      5.297832
  H      -4.375829      8.326419      5.829740
  H      -3.934138      8.265658      3.255234
  H      -3.545376      6.554672      3.471438
  H      -8.409799      7.255092      5.368386
  H      -9.133791      5.657750      1.127884
  H      -7.654139      5.117455     -0.818982
  H      -5.198913      5.475213     -0.655350
  H      -4.195535      6.368531      1.421019
  H      -6.085789      2.194261      7.485081
  H      -6.320794      2.595574      5.769482
  H      -6.406634      4.636711      8.046460
  H      -6.599717      4.987727      6.320221
  H      -8.420029      3.094322      7.923515
  H      -8.775228      4.785767      7.652148
  H      -8.268709      3.413957      2.729029
  H     -12.666735      2.329526      3.532160
  H     -14.087539      2.188018      5.586340
  H     -13.111593      2.703218      7.817635
  H     -10.736434      3.354002      8.025884
  N      -3.606482      3.847062      3.155709
  H      -4.126690      3.969992      2.283030
97
Coordinates from ORCA-job orca E -6203.692386930093
  N      -2.926958      1.530169      4.817204
  Mo     -3.451269      3.481626      4.918650
  N      -4.508554      3.232100      6.584686
  C      -3.708339      3.163543      7.811238
  C      -2.375493      2.442054      7.556732
  N      -1.649895      3.047288      6.412389
  C      -0.758050      2.114246      5.674723
  C      -1.533938      1.234600      4.640620
  C      -0.984984      4.326700      6.763075
  C      -1.351626      5.371545      5.694963
  N      -2.775753      5.336305      5.461169
  H      -1.169763      1.452362      3.614615
  H      -1.315355      0.165579      4.835883
  H      -0.033725      2.738631      5.135218
  H      -0.190585      1.491879      6.388448
  H      -1.014792      6.372806      6.023100
  H      -0.794008      5.143552      4.765342
  H      -1.375327      4.659352      7.735942
  H       0.103951      4.178713      6.870864
  H      -4.248881      2.604407      8.597881
  H      -3.520366      4.175060      8.223098
  H      -2.571592      1.395239      7.295874
  H      -1.751355      2.470952      8.470659
  C      -4.000424      1.127764      3.928087
  C      -4.798065     -0.099522      4.386092
  C      -6.234044     -0.096982      3.816816
  C      -6.274201      0.122517      2.330538
  N      -6.559937      1.355040      1.917874
  C      -6.531329      1.591247      0.579476
  N      -6.248723      0.737814     -0.384978
  C      -5.969369     -0.541942      0.009644
  C      -5.669498     -1.516521     -0.971910
  C      -5.387377     -2.814145     -0.593816
  C      -5.397505     -3.185514      0.770532
  C      -5.685440     -2.254043      1.748277
  C      -5.974934     -0.912722      1.393087
  C      -3.587114      6.336916      6.115067
  C      -3.675356      7.644177      5.305972
  C      -4.135997      7.387997      3.871826
  C      -5.598796      7.065178      3.705957
  N      -6.429052      7.315678      4.712642
  C      -7.751332      7.067938      4.516958
  N      -8.338950      6.610464      3.431415
  C      -7.509345      6.326521      2.381374
  C      -8.068021      5.807873      1.188203
  C      -7.249992      5.503392      0.117885
  C      -5.854208      5.709686      0.199388
  C      -5.284761      6.217418      1.351962
  C      -6.095958      6.533042      2.470841
  C      -5.929770      2.986793      6.729186
  C      -6.758897      4.223023      7.097117
  C      -8.253679      3.929609      7.211739
  C      -8.950448      3.592073      5.915434
  N      -8.252308      3.644079      4.793053
  C      -8.891956      3.349345      3.628131
  N     -10.152603      3.004751      3.472129
  C     -10.904065      2.946746      4.614895
  C     -12.271002      2.590440      4.522987
  C     -13.049357      2.529396      5.661805
  C     -12.493980      2.819913      6.928948
  C     -11.162392      3.168388      7.046123
  C     -10.338979      3.238373      5.895817
  H      -3.673563      1.054933      2.871963
  H      -4.731578      1.979576      3.919863
  H      -4.851726     -0.098398      5.485087
  H      -4.266654     -1.018218      4.088852
  H      -6.733913     -1.038580      4.089739
  H      -6.797519      0.728411      4.276588
  H      -6.767744      2.618341      0.282699
  H      -5.673220     -1.208540     -2.018399
  H      -5.157806     -3.564856     -1.352096
  H      -5.177390     -4.217767      1.047516
  H      -5.695661     -2.550924      2.797755
  H      -4.605757      5.944452      6.243044
  H      -3.209502      6.570203      7.133903
  H      -2.682323      8.121765      5.276775
  H      -4.359609      8.343041      5.810750
  H      -3.924425      8.264350      3.233195
  H      -3.544466      6.552588      3.460945
  H      -8.396356      7.281290      5.376501
  H      -9.147161      5.651715      1.152868
  H      -7.679910      5.098727     -0.800401
  H      -5.224150      5.461364     -0.656530
  H      -4.207015      6.369998      1.406028
  H      -6.092804      2.192947      7.486829
  H      -6.314187      2.603457      5.771872
  H      -6.406421      4.637192      8.055500
  H      -6.594466      4.993030      6.329593
  H      -8.425024      3.105899      7.928386
  H      -8.772860      4.797869      7.654108
  H      -8.266413      3.400816      2.734166
  H     -12.678451      2.372985      3.534700
  H     -14.103456      2.256340      5.587464
  H     -13.124353      2.768688      7.818193
  H     -10.742144      3.392912      8.027224
  N      -3.707466      3.865559      3.177032
  H      -4.324320      3.952262      2.364056
97
Coordinates from ORCA-job orca E -6203.694912805590
  N      -2.939144      1.552229      4.809729
  Mo     -3.475173      3.488717      4.934762
  N      -4.500544      3.233153      6.624938
  C      -3.696739      3.159326      7.842633
  C      -2.365273      2.434812      7.569588
  N      -1.650504      3.044951      6.420823
  C      -0.766902      2.116758      5.671195
  C      -1.547836      1.249490      4.630578
  C      -0.985201      4.322578      6.769076
  C      -1.344062      5.365871      5.700033
  N      -2.766902      5.339848      5.460276
  H      -1.189168      1.469102      3.602694
  H      -1.336014      0.177791      4.817753
  H      -0.038157      2.739455      5.135755
  H      -0.201219      1.482861      6.376644
  H      -1.000217      6.365680      6.025630
  H      -0.786118      5.134665      4.770902
  H      -1.373217      4.656573      7.742143
  H       0.105566      4.178647      6.873082
  H      -4.233583      2.597459      8.629745
  H      -3.501806      4.168268      8.257229
  H      -2.573580      1.390784      7.307182
  H      -1.730322      2.452972      8.476306
  C      -4.010739      1.115334      3.927169
  C      -4.773154     -0.136123      4.382668
  C      -6.215216     -0.156719      3.820863
  C      -6.266491      0.080415      2.335978
  N      -6.577430      1.312236      1.938537
  C      -6.560586      1.562917      0.601756
  N      -6.266902      0.726271     -0.374606
  C      -5.960953     -0.551496      0.005410
  C      -5.647025     -1.510695     -0.988413
  C      -5.338264     -2.806201     -0.626063
  C      -5.334384     -3.192973      0.735104
  C      -5.635247     -2.278043      1.724203
  C      -5.952191     -0.938244      1.384566
  C      -3.578588      6.350395      6.105258
  C      -3.661845      7.650323      5.283520
  C      -4.136304      7.383907      3.854253
  C      -5.603996      7.072549      3.701844
  N      -6.422795      7.338758      4.713930
  C      -7.749571      7.098447      4.532993
  N      -8.350551      6.632329      3.457303
  C      -7.530930      6.334128      2.403317
  C      -8.102638      5.804762      1.219460
  C      -7.296513      5.484498      0.145263
  C      -5.897857      5.685261      0.211717
  C      -5.316474      6.202813      1.353460
  C      -6.116709      6.534005      2.476892
  C      -5.922900      2.987407      6.746378
  C      -6.754923      4.222680      7.112709
  C      -8.251965      3.933514      7.212477
  C      -8.940940      3.604394      5.909385
  N      -8.233896      3.650362      4.791486
  C      -8.871385      3.364074      3.623296
  N     -10.135870      3.034234      3.457642
  C     -10.893686      2.983116      4.595954
  C     -12.264783      2.642701      4.496293
  C     -13.049816      2.588332      5.630399
  C     -12.498152      2.869909      6.901458
  C     -11.163438      3.202991      7.026392
  C     -10.332871      3.265890      5.880412
  H      -3.687249      1.055246      2.869158
  H      -4.764047      1.940085      3.927940
  H      -4.820853     -0.139213      5.482189
  H      -4.225189     -1.042764      4.080003
  H      -6.698864     -1.109330      4.083310
  H      -6.791091      0.653509      4.292357
  H      -6.818935      2.588294      0.316463
  H      -5.661789     -1.191988     -2.031848
  H      -5.098207     -3.543603     -1.394444
  H      -5.093245     -4.223762      1.000695
  H      -5.634434     -2.586877      2.770387
  H      -4.598813      5.963649      6.239704
  H      -3.199065      6.591492      7.121574
  H      -2.664628      8.117699      5.241937
  H      -4.336349      8.357641      5.790043
  H      -3.919834      8.251010      3.204546
  H      -3.555586      6.538062      3.450257
  H      -8.388029      7.324772      5.394103
  H      -9.182982      5.652983      1.195388
  H      -7.737571      5.071509     -0.764239
  H      -5.275258      5.424561     -0.646234
  H      -4.237352      6.348135      1.396179
  H      -6.097505      2.189725      7.499218
  H      -6.293593      2.607710      5.782735
  H      -6.408435      4.629663      8.076384
  H      -6.581644      4.996459      6.350331
  H      -8.432814      3.107887      7.924211
  H      -8.769177      4.804158      7.652705
  H      -8.242599      3.409422      2.731231
  H     -12.669651      2.431722      3.505276
  H     -14.106751      2.327409      5.549286
  H     -13.133746      2.824099      7.787548
  H     -10.745793      3.420723      8.010275
  N      -3.804192      3.885216      3.205877
  H      -4.496278      3.928583      2.450814
97
Coordinates from ORCA-job orca E -6203.700076575741
  N      -2.954218      1.576631      4.804609
  Mo     -3.501413      3.496983      4.951441
  N      -4.490723      3.233286      6.669933
  C      -3.681895      3.153774      7.876868
  C      -2.351954      2.427947      7.582338
  N      -1.650828      3.044095      6.427707
  C      -0.776865      2.120979      5.665056
  C      -1.565092      1.265401      4.620628
  C      -0.984986      4.319782      6.772291
  C      -1.337339      5.360936      5.703620
  N      -2.759102      5.342932      5.459632
  H      -1.214797      1.485121      3.589516
  H      -1.360977      0.191177      4.800676
  H      -0.044671      2.741318      5.131666
  H      -0.211579      1.476009      6.361290
  H      -0.986279      6.359269      6.026282
  H      -0.780657      5.126963      4.773885
  H      -1.369044      4.654919      7.746213
  H       0.108027      4.180911      6.870172
  H      -4.213399      2.588285      8.664944
  H      -3.479302      4.159859      8.294516
  H      -2.573629      1.387107      7.318558
  H      -1.703878      2.434627      8.479789
  C      -4.022036      1.102738      3.929705
  C      -4.748135     -0.172545      4.382089
  C      -6.196384     -0.216149      3.828044
  C      -6.259712      0.038946      2.344698
  N      -6.595214      1.269681      1.962929
  C      -6.591348      1.534574      0.627880
  N      -6.288397      0.714987     -0.360720
  C      -5.956383     -0.560214      0.004499
  C      -5.629981     -1.504048     -1.001809
  C      -5.295033     -2.796799     -0.655647
  C      -5.275834     -3.198787      0.702236
  C      -5.588032     -2.300631      1.702753
  C      -5.932014     -0.962827      1.378974
  C      -3.571295      6.363767      6.096024
  C      -3.649527      7.655735      5.260837
  C      -4.138928      7.379004      3.836905
  C      -5.611495      7.079761      3.698225
  N      -6.418093      7.361930      4.715783
  C      -7.749507      7.129866      4.549904
  N      -8.364402      6.655726      3.484272
  C      -7.555032      6.343130      2.426480
  C      -8.140101      5.803438      1.251968
  C      -7.346454      5.467138      0.174085
  C      -5.944744      5.661364      0.225375
  C      -5.351293      6.188117      1.356054
  C      -6.140304      6.535421      2.483855
  C      -5.913641      2.987156      6.765928
  C      -6.749691      4.220912      7.130461
  C      -8.248887      3.935284      7.212362
  C      -8.927518      3.616312      5.900780
  N      -8.209802      3.658421      4.788531
  C      -8.843457      3.382426      3.615824
  N     -10.111272      3.066918      3.437885
  C     -10.876720      3.020325      4.570622
  C     -12.251550      2.695187      4.460868
  C     -13.044663      2.645227      5.588978
  C     -12.498801      2.916138      6.865210
  C     -11.161574      3.234335      7.000225
  C     -10.322364      3.292425      5.859794
  H      -3.702242      1.054916      2.869942
  H      -4.799069      1.898665      3.938872
  H      -4.789645     -0.179675      5.482112
  H      -4.183884     -1.066626      4.073791
  H      -6.664355     -1.179119      4.079300
  H      -6.783805      0.578721      4.311470
  H      -6.871225      2.557848      0.354327
  H      -5.656658     -1.174923     -2.042063
  H      -5.045825     -3.520595     -1.434378
  H      -5.013993     -4.227687      0.956345
  H      -5.575184     -2.621178      2.745447
  H      -4.592897      5.982800      6.237809
  H      -3.189052      6.613031      7.109335
  H      -2.647946      8.111695      5.205828
  H      -4.313147      8.371891      5.769771
  H      -3.917234      8.236198      3.175710
  H      -3.569458      6.522457      3.440578
  H      -8.381434      7.369136      5.412296
  H      -9.221628      5.656627      1.239215
  H      -7.799131      5.046246     -0.726319
  H      -5.329610      5.387933     -0.634272
  H      -4.270831      6.324860      1.387601
  H      -6.101090      2.185499      7.513638
  H      -6.269220      2.611125      5.795744
  H      -6.410750      4.619581      8.100313
  H      -6.566499      4.999189      6.374316
  H      -8.440271      3.106615      7.917326
  H      -8.764789      4.807840      7.650626
  H      -8.210704      3.423598      2.726264
  H     -12.652284      2.492072      3.466225
  H     -14.104014      2.395974      5.499127
  H     -13.140729      2.873973      7.747219
  H     -10.748072      3.443903      7.987787
  N      -3.899661      3.902425      3.236747
  H      -4.655078      3.896616      2.542169
97
Coordinates from ORCA-job orca E -6203.700751043240
  N      -2.958256      1.580687      4.794138
  Mo     -3.508948      3.494441      4.953280
  N      -4.493109      3.244892      6.671887
  C      -3.687779      3.172459      7.878358
  C      -2.358491      2.427528      7.584473
  N      -1.656200      3.035650      6.429006
  C      -0.783330      2.115009      5.662802
  C      -1.570141      1.267015      4.610942
  C      -0.990668      4.308904      6.779371
  C      -1.335853      5.350966      5.709790
  N      -2.756647      5.335849      5.458497
  H      -1.219211      1.492218      3.581093
  H      -1.368657      0.191322      4.784589
  H      -0.047247      2.735430      5.134867
  H      -0.222298      1.464160      6.357064
  H      -0.983609      6.348520      6.033355
  H      -0.776466      5.116473      4.781703
  H      -1.377313      4.642411      7.752697
  H       0.102558      4.170930      6.879710
  H      -4.222230      2.613858      8.669221
  H      -3.481104      4.180065      8.289602
  H      -2.588449      1.386812      7.327619
  H      -1.710367      2.433785      8.481812
  C      -4.026078      1.095106      3.923240
  C      -4.738632     -0.188669      4.373636
  C      -6.186689     -0.240298      3.817486
  C      -6.247906      0.023358      2.334818
  N      -6.589278      1.254214      1.958674
  C      -6.582293      1.526605      0.624882
  N      -6.270790      0.714860     -0.367666
  C      -5.932151     -0.560099     -0.007984
  C      -5.595775     -1.496575     -1.018495
  C      -5.254408     -2.789077     -0.678575
  C      -5.238142     -3.199048      0.677374
  C      -5.559546     -2.308543      1.681728
  C      -5.910337     -0.970808      1.364110
  C      -3.570548      6.358091      6.093865
  C      -3.646380      7.649555      5.258042
  C      -4.136292      7.371357      3.834026
  C      -5.609869      7.074795      3.695772
  N      -6.415707      7.362003      4.712642
  C      -7.748002      7.131388      4.547930
  N      -8.363904      6.653500      3.484168
  C      -7.554634      6.336962      2.427322
  C      -8.140386      5.793467      1.254282
  C      -7.347487      5.451997      0.177567
  C      -5.945186      5.645519      0.227604
  C      -5.351477      6.176474      1.356045
  C      -6.140114      6.528033      2.483273
  C      -5.915566      2.996256      6.763140
  C      -6.751676      4.232005      7.122507
  C      -8.251424      3.950094      7.210506
  C      -8.936401      3.622056      5.904299
  N      -8.222728      3.647192      4.788747
  C      -8.864161      3.362638      3.622404
  N     -10.135282      3.054751      3.452739
  C     -10.895551      3.025912      4.589232
  C     -12.273457      2.709783      4.489335
  C     -13.061477      2.677155      5.621381
  C     -12.507658      2.957005      6.892361
  C     -11.167631      3.266825      7.017784
  C     -10.333434      3.307218      5.872810
  H      -3.708103      1.050151      2.862729
  H      -4.808439      1.882202      3.937558
  H      -4.780967     -0.198340      5.473697
  H      -4.167550     -1.077563      4.063345
  H      -6.650028     -1.207220      4.061670
  H      -6.780109      0.548567      4.303620
  H      -6.867441      2.549733      0.355790
  H      -5.620311     -1.161756     -2.057090
  H      -4.997748     -3.506638     -1.460774
  H      -4.971265     -4.227825      0.926955
  H      -5.549033     -2.635163      2.722616
  H      -4.592775      5.978641      6.235436
  H      -3.188129      6.606588      7.107239
  H      -2.644510      8.104666      5.203219
  H      -4.310189      8.365484      5.767216
  H      -3.912647      8.227632      3.172148
  H      -3.568387      6.513307      3.439187
  H      -8.380281      7.374702      5.408942
  H      -9.222154      5.647463      1.242275
  H      -7.801129      5.027971     -0.720975
  H      -5.329890      5.368633     -0.630972
  H      -4.270930      6.312839      1.386452
  H      -6.104794      2.197277      7.513721
  H      -6.266767      2.616234      5.793187
  H      -6.409055      4.634965      8.089309
  H      -6.569674      5.006042      6.361529
  H      -8.442555      3.128142      7.923201
  H      -8.762839      4.828713      7.641867
  H      -8.236047      3.388976      2.729330
  H     -12.680391      2.499354      3.498672
  H     -14.123055      2.434716      5.538864
  H     -13.145621      2.928506      7.777818
  H     -10.747882      3.483509      8.001187
  N      -3.939394      3.936848      3.254836
  H      -4.723269      3.934534      2.592026
97
Coordinates from ORCA-job orca E -6203.701826151405
  N      -2.963690      1.595877      4.796604
  Mo     -3.522799      3.500510      4.963953
  N      -4.491453      3.236214      6.695847
  C      -3.685589      3.154804      7.898144
  C      -2.356995      2.418896      7.593826
  N      -1.659187      3.035740      6.438359
  C      -0.789380      2.117464      5.669717
  C      -1.577040      1.275835      4.615408
  C      -0.992227      4.306862      6.785924
  C      -1.327999      5.344480      5.714258
  N      -2.746656      5.336548      5.457935
  H      -1.228035      1.498107      3.584096
  H      -1.382013      0.198905      4.787961
  H      -0.049109      2.735388      5.144821
  H      -0.231375      1.460600      6.361153
  H      -0.970187      6.341126      6.034629
  H      -0.767956      5.104543      4.787609
  H      -1.379330      4.644267      7.757523
  H       0.101714      4.170201      6.886610
  H      -4.218523      2.589960      8.685550
  H      -3.476279      4.159150      8.315971
  H      -2.593120      1.381111      7.330918
  H      -1.703345      2.415387      8.487146
  C      -4.023631      1.090155      3.926593
  C      -4.717929     -0.206217      4.371765
  C      -6.166705     -0.269605      3.812896
  C      -6.226568      0.003384      2.330749
  N      -6.570975      1.235495      1.960925
  C      -6.562771      1.514893      0.628092
  N      -6.247435      0.709893     -0.369174
  C      -5.905139     -0.565470     -0.015286
  C      -5.564000     -1.496359     -1.030381
  C      -5.218455     -2.789068     -0.696856
  C      -5.202137     -3.206270      0.657584
  C      -5.528115     -2.322310      1.666026
  C      -5.883632     -0.983929      1.354565
  C      -3.560011      6.369606      6.080649
  C      -3.629071      7.651802      5.229964
  C      -4.136938      7.362622      3.813561
  C      -5.615478      7.080446      3.694393
  N      -6.404576      7.382160      4.720154
  C      -7.741501      7.161689      4.575672
  N      -8.376075      6.679354      3.524129
  C      -7.582962      6.349609      2.459075
  C      -8.188258      5.800562      1.297513
  C      -7.413171      5.446120      0.212468
  C      -6.008321      5.631368      0.241336
  C      -5.396125      6.166765      1.357391
  C      -6.167129      6.531257      2.493388
  C      -5.915051      2.992226      6.765331
  C      -6.750458      4.228924      7.124362
  C      -8.251989      3.952465      7.203652
  C      -8.933892      3.627123      5.894883
  N      -8.215631      3.639426      4.781394
  C      -8.858013      3.356117      3.615177
  N     -10.132608      3.061075      3.442348
  C     -10.895664      3.046040      4.576817
  C     -12.277151      2.744301      4.475223
  C     -13.068098      2.725220      5.605264
  C     -12.514380      3.004745      6.876578
  C     -11.171450      3.300718      7.003773
  C     -10.333978      3.327112      5.860435
  H      -3.704081      1.052947      2.866345
  H      -4.819811      1.859525      3.943707
  H      -4.761854     -0.217376      5.471901
  H      -4.137094     -1.088344      4.061376
  H      -6.623782     -1.241340      4.048625
  H      -6.767686      0.511495      4.302323
  H      -6.851101      2.538498      0.363404
  H      -5.588363     -1.156556     -2.067542
  H      -4.958372     -3.501296     -1.483039
  H      -4.931737     -4.235336      0.902934
  H      -5.517385     -2.654562      2.705222
  H      -4.584082      5.996384      6.226475
  H      -3.177628      6.627697      7.091641
  H      -2.622354      8.093628      5.159888
  H      -4.279781      8.379555      5.739550
  H      -3.909512      8.207847      3.138794
  H      -3.582866      6.492943      3.425310
  H      -8.361986      7.416990      5.441774
  H      -9.271128      5.661091      1.301483
  H      -7.882655      5.017962     -0.676097
  H      -5.405798      5.344408     -0.623127
  H      -4.314342      6.295068      1.371562
  H      -6.117557      2.189637      7.509926
  H      -6.255436      2.618227      5.789535
  H      -6.410790      4.625714      8.094772
  H      -6.561166      5.005421      6.367230
  H      -8.449974      3.131257      7.915105
  H      -8.760235      4.834473      7.632030
  H      -8.229211      3.370664      2.722226
  H     -12.684161      2.533700      3.484416
  H     -14.132196      2.493770      5.520890
  H     -13.154635      2.987022      7.760899
  H     -10.751538      3.517155      7.987292
  N      -3.977076      3.926700      3.263847
  H      -4.782218      3.883942      2.627645
97
Coordinates from ORCA-job orca E -6203.702802880357
  N      -2.962264      1.608912      4.786134
  Mo     -3.529641      3.503284      4.970330
  N      -4.491887      3.233165      6.700812
  C      -3.688395      3.147394      7.901603
  C      -2.360542      2.408390      7.591936
  N      -1.661792      3.029329      6.439792
  C      -0.792349      2.116413      5.667307
  C      -1.577618      1.287068      4.603225
  C      -0.994423      4.296727      6.792974
  C      -1.319689      5.332678      5.720396
  N      -2.736095      5.331312      5.457717
  H      -1.229368      1.516966      3.573171
  H      -1.385525      0.208181      4.766098
  H      -0.046323      2.734941      5.151392
  H      -0.240281      1.450482      6.355024
  H      -0.957726      6.328196      6.039520
  H      -0.757925      5.088910      4.795615
  H      -1.384825      4.634175      7.763077
  H       0.099672      4.160489      6.897188
  H      -4.222729      2.580304      8.686294
  H      -3.476866      4.149693      8.322390
  H      -2.603262      1.373076      7.325565
  H      -1.706343      2.397003      8.484779
  C      -4.021220      1.088555      3.923227
  C      -4.693989     -0.220357      4.366245
  C      -6.143201     -0.300659      3.805986
  C      -6.204930     -0.022303      2.324010
  N      -6.561880      1.207591      1.958074
  C      -6.554797      1.491695      0.625925
  N      -6.229570      0.694005     -0.374309
  C      -5.874585     -0.578787     -0.024044
  C      -5.522458     -1.503113     -1.042094
  C      -5.164509     -2.793305     -0.712849
  C      -5.145879     -3.215465      0.640506
  C      -5.482028     -2.338483      1.651587
  C      -5.850581     -1.002390      1.344228
  C      -3.549722      6.369992      6.073813
  C      -3.615923      7.646847      5.215268
  C      -4.141640      7.351062      3.805978
  C      -5.624751      7.083661      3.704865
  N      -6.398915      7.403174      4.736716
  C      -7.739864      7.193411      4.610266
  N      -8.390969      6.703313      3.571951
  C      -7.612480      6.355586      2.501750
  C      -8.235248      5.796032      1.353780
  C      -7.476188      5.424424      0.263339
  C      -6.069690      5.603214      0.271833
  C      -5.440928      6.148005      1.373873
  C      -6.195616      6.528327      2.516165
  C      -5.915856      2.993357      6.754054
  C      -6.748043      4.232337      7.113159
  C      -8.251184      3.963608      7.190341
  C      -8.933365      3.635875      5.882088
  N      -8.211930      3.626896      4.770179
  C      -8.856739      3.341121      3.605931
  N     -10.135712      3.063682      3.432504
  C     -10.900784      3.071283      4.565430
  C     -12.286811      2.789498      4.464176
  C     -13.079806      2.792578      5.592699
  C     -12.524160      3.075296      6.862620
  C     -11.177258      3.352370      6.989523
  C     -10.337444      3.355873      5.847393
  H      -3.706982      1.058070      2.861173
  H      -4.825855      1.843637      3.949628
  H      -4.738387     -0.233743      5.466439
  H      -4.101332     -1.093965      4.054772
  H      -6.590107     -1.278203      4.036480
  H      -6.754043      0.471737      4.297176
  H      -6.853683      2.513173      0.364006
  H      -5.548811     -1.160046     -2.078269
  H      -4.896273     -3.499810     -1.501631
  H      -4.865613     -4.242673      0.883061
  H      -5.469322     -2.674549      2.689610
  H      -4.574675      6.000366      6.223107
  H      -3.165751      6.632866      7.082932
  H      -2.606423      8.079629      5.132057
  H      -4.256109      8.381988      5.727801
  H      -3.911672      8.188132      3.121827
  H      -3.601223      6.471946      3.420497
  H      -8.349286      7.464215      5.479543
  H      -9.318887      5.662791      1.372767
  H      -7.959718      4.988481     -0.613969
  H      -5.479046      5.304013     -0.596833
  H      -4.358484      6.271454      1.372104
  H      -6.128940      2.187502      7.492839
  H      -6.247311      2.626053      5.773083
  H      -6.407205      4.625615      8.084613
  H      -6.553943      5.009159      6.357304
  H      -8.455090      3.146995      7.905242
  H      -8.753950      4.851526      7.613015
  H      -8.227142      3.336335      2.713355
  H     -12.695315      2.575862      3.474505
  H     -14.147213      2.576317      5.508258
  H     -13.166062      3.075178      7.746050
  H     -10.755718      3.571449      7.971832
  N      -4.026494      3.940037      3.282554
  H      -4.862724      3.877900      2.689266
97
Coordinates from ORCA-job orca E -6203.703607434310
  N      -2.964647      1.619883      4.780153
  Mo     -3.540230      3.506178      4.977264
  N      -4.495193      3.226800      6.709209
  C      -3.693338      3.135947      7.908339
  C      -2.366352      2.396599      7.591927
  N      -1.667906      3.022744      6.442681
  C      -0.798188      2.114513      5.667453
  C      -1.581621      1.295485      4.596306
  C      -0.999462      4.286923      6.800523
  C      -1.314798      5.321051      5.726272
  N      -2.729352      5.325997      5.457503
  H      -1.234021      1.530614      3.567072
  H      -1.393000      0.214965      4.751808
  H      -0.047363      2.733404      5.159051
  H      -0.251024      1.441343      6.352243
  H      -0.948890      6.315690      6.043690
  H      -0.751456      5.072788      4.803512
  H      -1.392927      4.625302      7.768948
  H       0.094592      4.150269      6.908501
  H      -4.227592      2.564900      8.690254
  H      -3.480234      4.135878      8.333723
  H      -2.615266      1.364070      7.320691
  H      -1.710219      2.376783      8.483221
  C      -4.020656      1.087523      3.922039
  C      -4.675843     -0.231996      4.361384
  C      -6.124507     -0.327571      3.798809
  C      -6.187653     -0.043983      2.317228
  N      -6.559968      1.182452      1.954759
  C      -6.556155      1.470330      0.623186
  N      -6.220483      0.679975     -0.379651
  C      -5.849473     -0.589004     -0.032474
  C      -5.485154     -1.506468     -1.053059
  C      -5.111182     -2.792801     -0.727457
  C      -5.087669     -3.218754      0.625023
  C      -5.435260     -2.348949      1.638303
  C      -5.820584     -1.016598      1.334358
  C      -3.543089      6.371270      6.065263
  C      -3.603869      7.643447      5.199627
  C      -4.141452      7.344155      3.794973
  C      -5.627385      7.087358      3.704726
  N      -6.391451      7.413760      4.741949
  C      -7.734776      7.210148      4.626959
  N      -8.396568      6.718268      3.595792
  C      -7.627752      6.364596      2.520485
  C      -8.261656      5.802979      1.379050
  C      -7.513186      5.425523      0.283584
  C      -6.105763      5.600764      0.279335
  C      -5.466583      6.147249      1.374290
  C      -6.210731      6.532747      2.522096
  C      -5.919614      2.991254      6.748734
  C      -6.748837      4.233253      7.105433
  C      -8.253290      3.971905      7.184377
  C      -8.938965      3.638796      5.879201
  N      -8.217873      3.607462      4.767039
  C      -8.867802      3.315269      3.607271
  N     -10.150863      3.052811      3.437353
  C     -10.914583      3.084532      4.570567
  C     -12.304624      2.819985      4.473941
  C     -13.096253      2.846433      5.602900
  C     -12.535606      3.136245      6.869183
  C     -11.185113      3.397025      6.991584
  C     -10.346467      3.376535      5.848574
  H      -3.709544      1.063252      2.858946
  H      -4.833642      1.829697      3.955728
  H      -4.721853     -0.247840      5.461555
  H      -4.072659     -1.097899      4.049095
  H      -6.561448     -1.310754      4.023760
  H      -6.744888      0.435991      4.291768
  H      -6.868338      2.488573      0.363646
  H      -5.515387     -1.160997     -2.088418
  H      -4.833833     -3.493400     -1.518464
  H      -4.794557     -4.242991      0.865273
  H      -5.418447     -2.687794      2.675403
  H      -4.569353      6.005710      6.215705
  H      -3.159728      6.638348      7.073433
  H      -2.591454      8.067271      5.107605
  H      -4.235125      8.385409      5.713630
  H      -3.908794      8.175845      3.105109
  H      -3.610764      6.458532      3.411232
  H      -8.337162      7.487636      5.499028
  H      -9.345537      5.672829      1.407423
  H      -8.005814      4.987882     -0.587885
  H      -5.522685      5.297558     -0.593127
  H      -4.383859      6.267275      1.362900
  H      -6.142428      2.184277      7.484137
  H      -6.243840      2.627630      5.764316
  H      -6.405375      4.626311      8.076055
  H      -6.551705      5.008096      6.348096
  H      -8.461075      3.161231      7.904804
  H      -8.750130      4.866122      7.600734
  H      -8.239937      3.289534      2.713833
  H     -12.716993      2.600237      3.487119
  H     -14.166570      2.643248      5.521723
  H     -13.176445      3.154609      7.753283
  H     -10.759577      3.621667      7.970947
  N      -4.062577      3.947933      3.297177
  H      -4.916888      3.867251      2.732071
97
Coordinates from ORCA-job orca E -6203.704532996098
  N      -2.965690      1.635136      4.767690
  Mo     -3.549710      3.512125      4.983566
  N      -4.495263      3.219129      6.717144
  C      -3.694460      3.119173      7.913839
  C      -2.369082      2.379163      7.587120
  N      -1.671444      3.012926      6.442068
  C      -0.802013      2.111053      5.661418
  C      -1.584684      1.307681      4.580199
  C      -1.000694      4.272620      6.807192
  C      -1.303680      5.305827      5.730963
  N      -2.716452      5.319777      5.456037
  H      -1.238421      1.552017      3.552499
  H      -1.400617      0.224747      4.723408
  H      -0.044981      2.730831      5.163482
  H      -0.261180      1.427363      6.341002
  H      -0.931920      6.299026      6.046143
  H      -0.739342      5.051626      4.810397
  H      -1.397876      4.611655      7.773770
  H       0.093001      4.134252      6.920154
  H      -4.227991      2.541766      8.691667
  H      -3.478977      4.115076      8.347237
  H      -2.625932      1.350707      7.308128
  H      -1.710160      2.347302      8.476049
  C      -4.020590      1.090881      3.917393
  C      -4.653504     -0.241237      4.352658
  C      -6.100261     -0.357391      3.786324
  C      -6.164505     -0.072158      2.304570
  N      -6.555830      1.148577      1.942425
  C      -6.554147      1.437350      0.610910
  N      -6.203593      0.653643     -0.392250
  C      -5.812554     -0.609185     -0.044907
  C      -5.430897     -1.520266     -1.065425
  C      -5.036692     -2.800387     -0.740130
  C      -5.009020     -3.227159      0.612339
  C      -5.372940     -2.363916      1.625359
  C      -5.779431     -1.037717      1.321359
  C      -3.528441      6.373316      6.054910
  C      -3.587503      7.637670      5.178172
  C      -4.153184      7.330191      3.785768
  C      -5.643905      7.092305      3.723220
  N      -6.386387      7.443648      4.767971
  C      -7.733989      7.253833      4.678644
  N      -8.418474      6.750130      3.667767
  C      -7.671273      6.370456      2.586128
  C      -8.329508      5.793145      1.466012
  C      -7.603974      5.391281      0.364142
  C      -6.195298      5.556480      0.331236
  C      -5.532884      6.116396      1.405129
  C      -6.253607      6.526788      2.559489
  C      -5.920443      2.990477      6.741363
  C      -6.745014      4.237010      7.094097
  C      -8.251559      3.987023      7.168972
  C      -8.934829      3.651544      5.863129
  N      -8.207559      3.594798      4.755607
  C      -8.856503      3.301049      3.595865
  N     -10.143670      3.060934      3.420688
  C     -10.912855      3.119968      4.549015
  C     -12.307410      2.880825      4.447407
  C     -13.104496      2.934052      5.571353
  C     -12.545459      3.226589      6.837882
  C     -11.191086      3.463306      6.965126
  C     -10.346630      3.415029      5.827043
  H      -3.716158      1.074770      2.852161
  H      -4.842720      1.818370      3.962158
  H      -4.702271     -0.259880      5.452743
  H      -4.036401     -1.097023      4.040172
  H      -6.524242     -1.347065      4.007095
  H      -6.733015      0.396228      4.278705
  H      -6.882518      2.450510      0.351128
  H      -5.464499     -1.174698     -2.100705
  H      -4.746311     -3.495495     -1.531377
  H      -4.699740     -4.246592      0.852967
  H      -5.352582     -2.703252      2.662251
  H      -4.555292      6.012151      6.211698
  H      -3.141695      6.647728      7.059666
  H      -2.571792      8.047900      5.064818
  H      -4.201248      8.390968      5.697075
  H      -3.919963      8.150423      3.082477
  H      -3.641863      6.432340      3.404474
  H      -8.319773      7.553817      5.554568
  H      -9.413649      5.671506      1.515885
  H      -8.115845      4.941977     -0.490195
  H      -5.629594      5.234258     -0.545882
  H      -4.449630      6.227018      1.372530
  H      -6.156093      2.182536      7.472364
  H      -6.236558      2.631559      5.752930
  H      -6.400827      4.628318      8.065158
  H      -6.540617      5.009941      6.336572
  H      -8.468701      3.182493      7.893426
  H      -8.741705      4.888609      7.577260
  H      -8.224813      3.251406      2.705897
  H     -12.718477      2.658303      3.460593
  H     -14.178040      2.750144      5.486053
  H     -13.190601      3.266244      7.718208
  H     -10.766682      3.690147      7.944481
  N      -4.104897      3.963652      3.315300
  H      -4.979348      3.864763      2.784125
97
Coordinates from ORCA-job orca E -6203.705507558499
  N      -2.968932      1.647085      4.756728
  Mo     -3.563266      3.513678      4.989979
  N      -4.503799      3.207313      6.722598
  C      -3.705808      3.098501      7.918134
  C      -2.381404      2.357488      7.584320
  N      -1.682913      2.999491      6.444954
  C      -0.810396      2.104766      5.661397
  C      -1.589448      1.317216      4.567941
  C      -1.012143      4.255325      6.819402
  C      -1.299410      5.286225      5.738803
  N      -2.709829      5.307644      5.453735
  H      -1.242576      1.572036      3.542833
  H      -1.410244      0.231958      4.698150
  H      -0.046006      2.725793      5.176525
  H      -0.277776      1.410881      6.337285
  H      -0.923529      6.278618      6.051384
  H      -0.731709      5.024989      4.822329
  H      -1.417060      4.595701      7.782159
  H       0.080773      4.116038      6.941717
  H      -4.239999      2.515076      8.691124
  H      -3.488366      4.090324      8.359614
  H      -2.645745      1.333304      7.296969
  H      -1.721498      2.313584      8.472010
  C      -4.020972      1.090229      3.913478
  C      -4.631107     -0.254762      4.342638
  C      -6.073531     -0.392086      3.767893
  C      -6.134317     -0.101664      2.286363
  N      -6.544546      1.113258      1.925600
  C      -6.541215      1.405693      0.594789
  N      -6.171795      0.631403     -0.409091
  C      -5.760313     -0.625116     -0.062683
  C      -5.356870     -1.526959     -1.083628
  C      -4.942111     -2.800705     -0.759917
  C      -4.914399     -3.231120      0.591733
  C      -5.299031     -2.377251      1.604903
  C      -5.726982     -1.057402      1.302117
  C      -3.521021      6.370329      6.041722
  C      -3.572697      7.628822      5.156584
  C      -4.155514      7.319690      3.771188
  C      -5.648550      7.092997      3.725371
  N      -6.375837      7.448282      4.779443
  C      -7.725443      7.263256      4.707865
  N      -8.424693      6.758286      3.707419
  C      -7.692438      6.375749      2.616432
  C      -8.366432      5.797845      1.505548
  C      -7.656945      5.394799      0.394044
  C      -6.248397      5.559283      0.341076
  C      -5.571121      6.119253      1.405348
  C      -6.275603      6.530267      2.569726
  C      -5.930152      2.989006      6.731754
  C      -6.746745      4.244409      7.073422
  C      -8.255386      4.009689      7.157599
  C      -8.949303      3.657861      5.861594
  N      -8.227468      3.556970      4.753159
  C      -8.887950      3.245746      3.604629
  N     -10.181228      3.029893      3.439862
  C     -10.943860      3.135976      4.568977
  C     -12.344108      2.925343      4.479097
  C     -13.134649      3.024264      5.604298
  C     -12.563596      3.335931      6.861064
  C     -11.203920      3.545946      6.976774
  C     -10.365848      3.450922      5.836707
  H      -3.722860      1.081676      2.846301
  H      -4.853053      1.802548      3.968827
  H      -4.685858     -0.277164      5.442446
  H      -3.998564     -1.099259      4.030797
  H      -6.484018     -1.389117      3.980576
  H      -6.721124      0.349397      4.259232
  H      -6.886265      2.413617      0.335677
  H      -5.390753     -1.179216     -2.118234
  H      -4.635276     -3.488053     -1.551808
  H      -4.588697     -4.245603      0.831806
  H      -5.278362     -2.719143      2.640968
  H      -4.549574      6.014634      6.200327
  H      -3.134267      6.649546      7.044940
  H      -2.553381      8.026016      5.031033
  H      -4.172825      8.391236      5.678384
  H      -3.921891      8.134899      3.062132
  H      -3.656291      6.415449      3.389107
  H      -8.300048      7.568108      5.589503
  H      -9.449863      5.676769      1.570366
  H      -8.181581      4.945001     -0.452320
  H      -5.694469      5.236664     -0.543443
  H      -4.488350      6.228552      1.357735
  H      -6.180616      2.185367      7.463188
  H      -6.239313      2.629535      5.741669
  H      -6.394826      4.642676      8.038854
  H      -6.538510      5.007682      6.306925
  H      -8.477706      3.220398      7.897003
  H      -8.733297      4.924303      7.551036
  H      -8.262169      3.155298      2.713686
  H     -12.764389      2.686893      3.499843
  H     -14.212373      2.861853      5.527761
  H     -13.203618      3.411626      7.742812
  H     -10.770077      3.787667      7.948409
  N      -4.147049      3.975994      3.333057
  H      -5.037147      3.861123      2.831135
97
Coordinates from ORCA-job orca E -6203.706422733389
  N      -2.970103      1.659942      4.741883
  Mo     -3.573461      3.516610      4.994738
  N      -4.507139      3.195372      6.727429
  C      -3.710048      3.076013      7.920762
  C      -2.386949      2.335097      7.577477
  N      -1.689542      2.986229      6.443271
  C      -0.814856      2.098950      5.654717
  C      -1.591987      1.328941      4.548768
  C      -1.018311      4.238398      6.826483
  C      -1.291384      5.267282      5.741402
  N      -2.700181      5.296191      5.449071
  H      -1.245632      1.596810      3.526708
  H      -1.416945      0.241390      4.663264
  H      -0.043547      2.721518      5.183069
  H      -0.289987      1.394072      6.325320
  H      -0.910776      6.258803      6.050673
  H      -0.722033      4.998671      4.828272
  H      -1.430463      4.580304      7.785489
  H       0.073659      4.097717      6.957795
  H      -4.243532      2.485224      8.688798
  H      -3.490584      4.063045      8.371906
  H      -2.658055      1.315361      7.280881
  H      -1.724984      2.278836      8.462915
  C      -4.022236      1.092679      3.908287
  C      -4.608319     -0.264587      4.332789
  C      -6.046792     -0.425084      3.752841
  C      -6.108489     -0.133485      2.271219
  N      -6.542656      1.072943      1.909838
  C      -6.541542      1.365875      0.579172
  N      -6.153023      0.600145     -0.424174
  C      -5.716624     -0.647634     -0.076721
  C      -5.291075     -1.540794     -1.096722
  C      -4.851257     -2.805743     -0.772407
  C      -4.819193     -3.236466      0.579235
  C      -5.224731     -2.391156      1.591305
  C      -5.678663     -1.080204      1.287531
  C      -3.508599      6.367181      6.029626
  C      -3.558006      7.620034      5.136837
  C      -4.168393      7.309775      3.763301
  C      -5.664100      7.098095      3.744481
  N      -6.369856      7.469357      4.807626
  C      -7.721822      7.292574      4.761931
  N      -8.441796      6.777965      3.781069
  C      -7.731238      6.379003      2.681575
  C      -8.427573      5.789158      1.590704
  C      -7.740823      5.371729      0.470589
  C      -6.333040      5.532715      0.388185
  C      -5.634411      6.102696      1.432922
  C      -6.315540      6.528382      2.605952
  C      -5.934670      2.987695      6.724113
  C      -6.743700      4.252379      7.050808
  C      -8.254463      4.033233      7.137661
  C      -8.951481      3.669101      5.846750
  N      -8.228447      3.529514      4.742965
  C      -8.892200      3.208057      3.599391
  N     -10.189822      3.018174      3.434177
  C     -10.953101      3.165427      4.558217
  C     -12.357774      2.985196      4.467908
  C     -13.149101      3.124676      5.588023
  C     -12.574810      3.448409      6.840411
  C     -11.211162      3.629833      6.956418
  C     -10.372059      3.493071      5.821214
  H      -3.734468      1.092013      2.838153
  H      -4.863314      1.790728      3.976711
  H      -4.667093     -0.290750      5.432351
  H      -3.960165     -1.097026      4.020917
  H      -6.441812     -1.429238      3.961007
  H      -6.708716      0.304427      4.242856
  H      -6.906715      2.366494      0.319218
  H      -5.328601     -1.193392     -2.131323
  H      -4.527699     -3.485949     -1.563812
  H      -4.473521     -4.244058      0.820381
  H      -5.200348     -2.732973      2.627280
  H      -4.537684      6.016057      6.194501
  H      -3.117599      6.651166      7.029599
  H      -2.535889      8.002699      4.991498
  H      -4.139164      8.392492      5.665499
  H      -3.937154      8.118084      3.045601
  H      -3.686657      6.397239      3.378616
  H      -8.279692      7.612824      5.648833
  H      -9.509775      5.671211      1.677590
  H      -8.283130      4.913079     -0.359736
  H      -5.796411      5.199038     -0.502864
  H      -4.552432      6.207702      1.363756
  H      -6.199491      2.190371      7.457764
  H      -6.237683      2.624902      5.733610
  H      -6.387465      4.658410      8.011373
  H      -6.528828      5.005194      6.275725
  H      -8.485599      3.257671      7.888748
  H      -8.721979      4.959375      7.516165
  H      -8.266292      3.082568      2.712523
  H     -12.780464      2.736540      3.492213
  H     -14.230020      2.985283      5.510951
  H     -13.215472      3.556161      7.718351
  H     -10.774740      3.880904      7.924484
  N      -4.188108      3.990922      3.352030
  H      -5.092023      3.863478      2.878003
97
Coordinates from ORCA-job orca E -6203.707324292262
  N      -2.971648      1.669842      4.729387
  Mo     -3.585363      3.516631      5.000361
  N      -4.512407      3.180436      6.733031
  C      -3.715061      3.051837      7.923920
  C      -2.392576      2.313056      7.571646
  N      -1.697796      2.973536      6.441895
  C      -0.819695      2.093801      5.649018
  C      -1.594371      1.339988      4.531142
  C      -1.027702      4.223493      6.832369
  C      -1.288115      5.248680      5.741223
  N      -2.695733      5.282705      5.442493
  H      -1.248838      1.621950      3.512556
  H      -1.421830      0.250666      4.629627
  H      -0.042220      2.718264      5.190315
  H      -0.302080      1.379164      6.314845
  H      -0.904125      6.240211      6.045692
  H      -0.717452      4.971883      4.831666
  H      -1.448123      4.567958      7.786725
  H       0.063199      4.082500      6.973676
  H      -4.246693      2.453346      8.687443
  H      -3.494745      4.034454      8.384380
  H      -2.668409      1.297217      7.266204
  H      -1.728315      2.246282      8.454574
  C      -4.024486      1.092402      3.906660
  C      -4.585865     -0.276584      4.326981
  C      -6.020413     -0.459835      3.743818
  C      -6.085672     -0.163147      2.263142
  N      -6.543824      1.035383      1.905512
  C      -6.545868      1.333653      0.576206
  N      -6.139407      0.580319     -0.429426
  C      -5.678266     -0.659585     -0.085622
  C      -5.231856     -1.539968     -1.108067
  C      -4.766981     -2.796806     -0.787892
  C      -4.729328     -3.232456      0.562108
  C      -5.154516     -2.399598      1.576326
  C      -5.634426     -1.097055      1.276526
  C      -3.500965      6.361755      6.016507
  C      -3.546566      7.610737      5.118483
  C      -4.178258      7.303827      3.753754
  C      -5.675176      7.102092      3.755428
  N      -6.364396      7.481694      4.826413
  C      -7.717264      7.307564      4.801272
  N      -8.452155      6.785053      3.835723
  C      -7.758372      6.378512      2.728168
  C      -8.470756      5.779997      1.652433
  C      -7.801453      5.356480      0.524345
  C      -6.395389      5.519399      0.418226
  C      -5.681395      6.096613      1.448291
  C      -6.344557      6.528502      2.629264
  C      -5.941178      2.983314      6.721414
  C      -6.741859      4.258969      7.026994
  C      -8.254548      4.056580      7.119541
  C      -8.957494      3.675093      5.836918
  N      -8.236346      3.491138      4.738147
  C      -8.905697      3.154424      3.602481
  N     -10.207267      2.989532      3.439731
  C     -10.968170      3.183477      4.558270
  C     -12.376683      3.033470      4.470112
  C     -13.165879      3.219176      5.584794
  C     -12.585786      3.560849      6.829849
  C     -11.218580      3.713901      6.943559
  C     -10.381477      3.529905      5.813467
  H      -3.749165      1.098832      2.833167
  H      -4.874268      1.776300      3.988971
  H      -4.647093     -0.307410      5.426314
  H      -3.922588     -1.096292      4.013464
  H      -6.398808     -1.471616      3.945800
  H      -6.696046      0.255846      4.235353
  H      -6.930914      2.327649      0.319365
  H      -5.273906     -1.189309     -2.141368
  H      -4.427625     -3.466803     -1.581344
  H      -4.363721     -4.233611      0.800470
  H      -5.125552     -2.744814      2.610987
  H      -4.530767      6.015350      6.186290
  H      -3.106271      6.648467      7.013978
  H      -2.521878      7.980163      4.958444
  H      -4.111124      8.391295      5.653329
  H      -3.949616      8.109408      3.032158
  H      -3.709660      6.386627      3.363986
  H      -8.262297      7.636379      5.692977
  H      -9.551177      5.660789      1.757038
  H      -8.356525      4.891208     -0.293725
  H      -5.871936      5.181107     -0.478844
  H      -4.600719      6.201514      1.362020
  H      -6.218577      2.196990      7.462370
  H      -6.240742      2.611139      5.733485
  H      -6.379901      4.678188      7.979672
  H      -6.521127      4.996499      6.238953
  H      -8.493447      3.298317      7.885677
  H      -8.710547      4.995531      7.479846
  H      -8.281905      2.989052      2.720497
  H     -12.803733      2.769964      3.500240
  H     -14.249600      3.102709      5.509232
  H     -13.224783      3.705006      7.703730
  H     -10.777626      3.978814      7.905813
  N      -4.229518      4.000873      3.371756
  H      -5.143797      3.863496      2.920570
97
Coordinates from ORCA-job orca E -6203.708224407475
  N      -2.972456      1.677660      4.716659
  Mo     -3.596752      3.514745      5.006141
  N      -4.516290      3.164600      6.739358
  C      -3.717610      3.027168      7.927376
  C      -2.395773      2.291313      7.566063
  N      -1.705364      2.961364      6.440110
  C      -0.823323      2.089316      5.642789
  C      -1.595372      1.351161      4.513081
  C      -1.037641      4.210239      6.837011
  C      -1.286648      5.231111      5.739104
  N      -2.693483      5.268303      5.435227
  H      -1.250489      1.648700      3.498713
  H      -1.423859      0.260477      4.594660
  H      -0.040249      2.715952      5.196899
  H      -0.312638      1.365423      6.303803
  H      -0.900316      6.223122      6.038366
  H      -0.714978      4.946259      4.833053
  H      -1.467473      4.557710      7.785974
  H       0.051975      4.069642      6.989403
  H      -4.246784      2.421125      8.686827
  H      -3.496540      4.005515      8.396893
  H      -2.674720      1.278899      7.252106
  H      -1.728803      2.215335      8.446152
  C      -4.026184      1.091384      3.904874
  C      -4.562959     -0.288920      4.320094
  C      -5.993087     -0.494336      3.733974
  C      -6.062266     -0.192449      2.254428
  N      -6.543191      0.998247      1.900981
  C      -6.548275      1.302544      0.573307
  N      -6.125125      0.561910     -0.434811
  C      -5.640955     -0.670462     -0.095344
  C      -5.175477     -1.537635     -1.120643
  C      -4.687137     -2.786639     -0.805197
  C      -4.643796     -3.227632      0.542856
  C      -5.086993     -2.407511      1.559671
  C      -5.591279     -1.113253      1.264556
  C      -3.495175      6.354430      6.004215
  C      -3.538984      7.599887      5.101746
  C      -4.193362      7.296979      3.746919
  C      -5.690856      7.103379      3.771540
  N      -6.362342      7.492248      4.850413
  C      -7.715473      7.319029      4.848243
  N      -8.465803      6.786502      3.900313
  C      -7.790439      6.372149      2.784174
  C      -8.519776      5.763237      1.725940
  C      -7.869395      5.332881      0.589619
  C      -6.465973      5.498963      0.457278
  C      -5.735656      6.085240      1.470488
  C      -6.379097      6.524030      2.659622
  C      -5.946628      2.979520      6.723634
  C      -6.736830      4.268309      7.001524
  C      -8.251652      4.085677      7.097998
  C      -8.959095      3.683670      5.824243
  N      -8.238862      3.450105      4.734174
  C      -8.911824      3.094529      3.606644
  N     -10.216481      2.955433      3.443568
  C     -10.976263      3.201398      4.552663
  C     -12.387753      3.082694      4.463143
  C     -13.176088      3.319962      5.568470
  C     -12.592245      3.684008      6.805491
  C     -11.222246      3.807705      6.920238
  C     -10.385905      3.570979      5.799405
  H      -3.764694      1.105466      2.827881
  H      -4.884396      1.762080      4.002164
  H      -4.626247     -0.325468      5.419148
  H      -3.884837     -1.095360      4.004067
  H      -6.354721     -1.513418      3.930017
  H      -6.681798      0.207369      4.227374
  H      -6.951691      2.290219      0.320181
  H      -5.222054     -1.183263     -2.152435
  H      -4.333293     -3.446256     -1.600947
  H      -4.259449     -4.222488      0.777836
  H      -5.053311     -2.756402      2.592880
  H      -4.525234      6.011929      6.179643
  H      -3.096017      6.643373      6.998997
  H      -2.512469      7.956694      4.925941
  H      -4.086443      8.388040      5.643242
  H      -3.969564      8.100796      3.021874
  H      -3.737535      6.376132      3.350586
  H      -8.246315      7.657002      5.745048
  H      -9.597795      5.641965      1.850159
  H      -8.437766      4.859506     -0.214487
  H      -5.957082      5.155382     -0.446058
  H      -4.656815      6.190864      1.365293
  H      -6.235609      2.209249      7.476796
  H      -6.245727      2.592490      5.741296
  H      -6.369617      4.704342      7.944545
  H      -6.508006      4.986214      6.197904
  H      -8.500396      3.348061      7.880980
  H      -8.695309      5.038591      7.436070
  H      -8.288932      2.885499      2.733115
  H     -12.817554      2.800873      3.499688
  H     -14.261990      3.227313      5.491785
  H     -13.230566      3.868816      7.672126
  H     -10.778403      4.089911      7.876172
  N      -4.267825      4.009789      3.391610
  H      -5.189665      3.865696      2.958008
97
Coordinates from ORCA-job orca E -6203.709059968058
  N      -2.973488      1.684131      4.706371
  Mo     -3.605900      3.514093      5.010553
  N      -4.519818      3.151226      6.744153
  C      -3.720197      3.006605      7.930293
  C      -2.398903      2.274219      7.562008
  N      -1.711880      2.951194      6.438871
  C      -0.826936      2.083784      5.639154
  C      -1.596576      1.359860      4.499169
  C      -1.044925      4.198906      6.839740
  C      -1.282746      5.214625      5.734588
  N      -2.689006      5.255924      5.426236
  H      -1.250924      1.670703      3.489095
  H      -1.426596      0.268127      4.566304
  H      -0.037627      2.710595      5.204784
  H      -0.324219      1.351565      6.296893
  H      -0.893360      6.206967      6.028088
  H      -0.710550      4.920637      4.832187
  H      -1.483594      4.551137      7.782827
  H       0.043030      4.057278      7.003273
  H      -4.247171      2.393800      8.686007
  H      -3.499430      3.981375      8.407897
  H      -2.679961      1.264580      7.240901
  H      -1.729712      2.190991      8.439720
  C      -4.028040      1.091681      3.904257
  C      -4.544938     -0.297386      4.315038
  C      -5.970661     -0.520954      3.725858
  C      -6.042562     -0.215552      2.247171
  N      -6.542140      0.968156      1.896441
  C      -6.549149      1.277034      0.570108
  N      -6.111916      0.546791     -0.439470
  C      -5.609083     -0.678994     -0.103025
  C      -5.127698     -1.535154     -1.130138
  C      -4.620191     -2.777289     -0.817934
  C      -4.572584     -3.222121      0.528576
  C      -5.030882     -2.412483      1.547081
  C      -5.555133     -1.125584      1.255242
  C      -3.485810      6.349308      5.990568
  C      -3.527093      7.591361      5.083861
  C      -4.204914      7.292687      3.739823
  C      -5.702613      7.107981      3.789009
  N      -6.354987      7.507372      4.875736
  C      -7.707897      7.335210      4.898390
  N      -8.474485      6.792288      3.969707
  C      -7.819334      6.369281      2.844758
  C      -8.566981      5.750295      1.805667
  C      -7.937158      5.311767      0.661064
  C      -6.536984      5.479506      0.501004
  C      -5.788983      6.074979      1.495725
  C      -6.410850      6.522035      2.692999
  C      -5.951547      2.975486      6.726526
  C      -6.732717      4.276318      6.973780
  C      -8.249445      4.111882      7.072153
  C      -8.960294      3.688940      5.807261
  N      -8.241268      3.410171      4.727070
  C      -8.916784      3.035337      3.607531
  N     -10.223381      2.917080      3.443346
  C     -10.981997      3.210027      4.541841
  C     -12.395250      3.116951      4.449864
  C     -13.182659      3.401226      5.544655
  C     -12.596079      3.788687      6.773271
  C     -11.224359      3.888497      6.890042
  C     -10.388903      3.603593      5.779847
  H      -3.778930      1.111965      2.824300
  H      -4.892611      1.751559      4.014617
  H      -4.610389     -0.338769      5.413800
  H      -3.854570     -1.092672      3.997260
  H      -6.318442     -1.545728      3.917519
  H      -6.670005      0.169350      4.220288
  H      -6.967501      2.259144      0.319566
  H      -5.177648     -1.178042     -2.160772
  H      -4.254193     -3.428394     -1.615121
  H      -4.172860     -4.211392      0.761191
  H      -4.993562     -2.763958      2.579222
  H      -4.516407      6.011477      6.171276
  H      -3.082242      6.639961      6.982847
  H      -2.498957      7.934806      4.891813
  H      -4.056462      8.387664      5.631366
  H      -3.986493      8.094640      3.011121
  H      -3.762676      6.368000      3.336864
  H      -8.223080      7.682858      5.800606
  H      -9.642161      5.628025      1.950795
  H      -8.519670      4.830296     -0.127896
  H      -6.044202      5.129540     -0.408716
  H      -4.712368      6.180510      1.370302
  H      -6.249357      2.223477      7.494257
  H      -6.251366      2.570245      5.751710
  H      -6.361906      4.730656      7.906657
  H      -6.495834      4.973268      6.154305
  H      -8.507314      3.394807      7.871140
  H      -8.682475      5.077201      7.387706
  H      -8.294609      2.788557      2.743281
  H     -12.827027      2.816267      3.493061
  H     -14.269869      3.328071      5.466108
  H     -13.233661      4.010671      7.631619
  H     -10.778459      4.188925      7.839391
  N      -4.297128      4.015649      3.406444
  H      -5.222960      3.866969      2.982976
97
Coordinates from ORCA-job orca E -6203.709913105459
  N      -2.974626      1.688359      4.696997
  Mo     -3.612083      3.512658      5.013325
  N      -4.524368      3.142065      6.746312
  C      -3.725391      2.990657      7.931886
  C      -2.405193      2.259117      7.560300
  N      -1.719226      2.940416      6.440016
  C      -0.831223      2.075029      5.640333
  C      -1.597492      1.365487      4.488924
  C      -1.052499      4.187248      6.844065
  C      -1.276325      5.196784      5.729456
  N      -2.681693      5.242831      5.415215
  H      -1.248379      1.689542      3.484245
  H      -1.429888      0.272782      4.541900
  H      -0.033848      2.700078      5.218466
  H      -0.339211      1.334368      6.296442
  H      -0.883430      6.189409      6.016548
  H      -0.702754      4.892016      4.831957
  H      -1.501814      4.546243      7.779551
  H       0.033014      4.043452      7.021525
  H      -4.252334      2.373236      8.683998
  H      -3.504279      3.962202      8.416422
  H      -2.688150      1.251842      7.233230
  H      -1.735552      2.169769      8.437041
  C      -4.030475      1.091970      3.902940
  C      -4.530987     -0.304321      4.309172
  C      -5.951861     -0.543498      3.715965
  C      -6.024841     -0.235535      2.237999
  N      -6.541561      0.941114      1.888719
  C      -6.549272      1.253602      0.563543
  N      -6.098040      0.532837     -0.446533
  C      -5.578183     -0.686410     -0.111926
  C      -5.081265     -1.532406     -1.139847
  C      -4.556265     -2.767769     -0.829596
  C      -4.505877     -3.215504      0.515643
  C      -4.979023     -2.415422      1.534924
  C      -5.521465     -1.135800      1.245111
  C      -3.472311      6.344511      5.974173
  C      -3.509368      7.582801      5.062644
  C      -4.212122      7.289358      3.730557
  C      -5.709730      7.116459      3.806885
  N      -6.340249      7.530134      4.901163
  C      -7.692532      7.361037      4.951731
  N      -8.477395      6.806493      4.045656
  C      -7.845571      6.371291      2.911998
  C      -8.614175      5.741599      1.895362
  C      -8.008010      5.291640      0.742540
  C      -6.611829      5.458312      0.551690
  C      -5.843536      6.063733      1.524714
  C      -6.440527      6.522443      2.729932
  C      -5.957594      2.975739      6.727967
  C      -6.729623      4.288578      6.939429
  C      -8.247888      4.141529      7.040738
  C      -8.962693      3.694104      5.786784
  N      -8.245931      3.371742      4.717331
  C      -8.924092      2.974863      3.607162
  N     -10.231984      2.872004      3.443166
  C     -10.988558      3.209515      4.530379
  C     -12.402821      3.135913      4.437047
  C     -13.188390      3.465089      5.520522
  C     -12.598790      3.880011      6.738669
  C     -11.226001      3.961888      6.856340
  C     -10.392406      3.630896      5.757686
  H      -3.792956      1.117558      2.820312
  H      -4.899607      1.743704      4.024861
  H      -4.599423     -0.350224      5.407568
  H      -3.829801     -1.089749      3.990468
  H      -6.287591     -1.573037      3.903883
  H      -6.660705      0.136850      4.210538
  H      -6.981366      2.230092      0.314603
  H      -5.133489     -1.173187     -2.169565
  H      -4.178340     -3.411144     -1.627400
  H      -4.092119     -4.199251      0.746801
  H      -4.939250     -2.768808      2.566250
  H      -4.503937      6.012647      6.159895
  H      -3.064416      6.636657      6.964026
  H      -2.479507      7.910639      4.853486
  H      -4.018518      8.388609      5.615292
  H      -3.998824      8.089002      2.997854
  H      -3.785799      6.360045      3.320850
  H      -8.189531      7.721272      5.859177
  H      -9.685970      5.620577      2.063741
  H      -8.606565      4.801416     -0.028722
  H      -6.137804      5.099405     -0.364411
  H      -4.769697      6.167412      1.376649
  H      -6.263263      2.245882      7.513294
  H      -6.259304      2.548326      5.763100
  H      -6.354912      4.764763      7.859713
  H      -6.485605      4.960948      6.101701
  H      -8.513181      3.447001      7.857084
  H      -8.671266      5.118638      7.331605
  H      -8.302920      2.693258      2.752684
  H     -12.836799      2.813423      3.488436
  H     -14.276361      3.406680      5.441034
  H     -13.234904      4.137575      7.588034
  H     -10.777871      4.283716      7.797515
  N      -4.318182      4.021335      3.418416
  H      -5.245870      3.872168      2.999409
97
Coordinates from ORCA-job orca E -6203.710671767571
  N      -2.977605      1.696023      4.689531
  Mo     -3.619435      3.516458      5.016413
  N      -4.529729      3.133727      6.749003
  C      -3.730836      2.975589      7.934027
  C      -2.411208      2.247706      7.558098
  N      -1.726003      2.933214      6.440471
  C      -0.836921      2.068618      5.640448
  C      -1.600922      1.373515      4.479493
  C      -1.057361      4.177822      6.846855
  C      -1.269263      5.181878      5.725509
  N      -2.673947      5.234920      5.406608
  H      -1.249142      1.708872      3.479522
  H      -1.435798      0.280059      4.519961
  H      -0.031588      2.690772      5.229711
  H      -0.355544      1.319564      6.294629
  H      -0.871599      6.174055      6.006850
  H      -0.695696      4.866710      4.832014
  H      -1.514531      4.543107      7.776062
  H       0.025802      4.030443      7.035453
  H      -4.256611      2.352099      8.682039
  H      -3.511137      3.943806      8.426293
  H      -2.695573      1.242843      7.224643
  H      -1.740540      2.152373      8.433402
  C      -4.034473      1.096537      3.903603
  C      -4.520372     -0.305782      4.306625
  C      -5.938046     -0.559132      3.712876
  C      -6.015644     -0.250605      2.235403
  N      -6.549830      0.918476      1.887230
  C      -6.562423      1.232230      0.562638
  N      -6.100999      0.519159     -0.448137
  C      -5.563836     -0.693031     -0.114985
  C      -5.055590     -1.530771     -1.143903
  C      -4.513230     -2.759041     -0.835190
  C      -4.456109     -3.207422      0.509370
  C      -4.939986     -2.415024      1.529632
  C      -5.500275     -1.142892      1.241466
  C      -3.457756      6.344890      5.960358
  C      -3.487682      7.579909      5.044550
  C      -4.209766      7.292163      3.721747
  C      -5.707395      7.132288      3.818220
  N      -6.321090      7.561929      4.915932
  C      -7.672897      7.398425      4.987147
  N      -8.471820      6.833795      4.099874
  C      -7.858088      6.384432      2.961834
  C      -8.642947      5.745376      1.964115
  C      -8.055011      5.281897      0.807270
  C      -6.661855      5.443980      0.593569
  C      -5.877772      6.058054      1.548439
  C      -6.455605      6.530555      2.757419
  C      -5.963861      2.972497      6.730436
  C      -6.729807      4.293694      6.911023
  C      -8.249102      4.158949      7.013434
  C      -8.966195      3.692848      5.767933
  N      -8.251192      3.341430      4.706619
  C      -8.931007      2.927900      3.603640
  N     -10.239484      2.832483      3.440293
  C     -10.994552      3.199670      4.518984
  C     -12.409212      3.136313      4.425043
  C     -13.193395      3.495719      5.499901
  C     -12.601834      3.932001      6.709564
  C     -11.228567      4.004522      6.827490
  C     -10.396411      3.642433      5.737707
  H      -3.807554      1.126838      2.818664
  H      -4.907563      1.740330      4.036420
  H      -4.589231     -0.355386      5.404827
  H      -3.810344     -1.082542      3.986183
  H      -6.262506     -1.592583      3.899411
  H      -6.654116      0.112683      4.208572
  H      -7.008694      2.202615      0.314990
  H      -5.113243     -1.171202     -2.173142
  H      -4.126656     -3.396229     -1.633729
  H      -4.028573     -4.185475      0.739321
  H      -4.894882     -2.768719      2.560568
  H      -4.491058      6.019845      6.149044
  H      -3.046989      6.637541      6.948703
  H      -2.455748      7.892123      4.822258
  H      -3.978534      8.394918      5.600089
  H      -3.998026      8.089315      2.985922
  H      -3.798114      6.358119      3.307560
  H      -8.155846      7.772191      5.896674
  H      -9.712276      5.628490      2.149616
  H      -8.665975      4.783955      0.050925
  H      -6.202365      5.074512     -0.325664
  H      -4.806004      6.157338      1.383757
  H      -6.274201      2.261828      7.530923
  H      -6.267438      2.525318      5.774968
  H      -6.353100      4.788577      7.820510
  H      -6.480312      4.945136      6.058409
  H      -8.519645      3.481313      7.842214
  H      -8.666108      5.144021      7.285414
  H      -8.310386      2.623642      2.756515
  H     -12.844595      2.797021      3.483015
  H     -14.281673      3.445073      5.420051
  H     -13.236827      4.213609      7.552035
  H     -10.779023      4.343047      7.762036
  N      -4.339790      4.026766      3.429163
  H      -5.267938      3.875278      3.012286
97
Coordinates from ORCA-job orca E -6203.711321403632
  N      -2.978145      1.696257      4.682410
  Mo     -3.621681      3.512477      5.017267
  N      -4.533123      3.131034      6.749437
  C      -3.735741      2.968139      7.934548
  C      -2.417640      2.237372      7.559314
  N      -1.732099      2.924243      6.443516
  C      -0.840216      2.059650      5.645111
  C      -1.600512      1.375433      4.474158
  C      -1.064561      4.169289      6.851679
  C      -1.264241      5.167849      5.721376
  N      -2.668018      5.223184      5.397270
  H      -1.244048      1.721834      3.479655
  H      -1.436945      0.281503      4.503199
  H      -0.027641      2.679120      5.244830
  H      -0.369043      1.304134      6.299054
  H      -0.864532      6.160477      5.997635
  H      -0.688759      4.844212      4.832503
  H      -1.531662      4.540744      7.773517
  H       0.016105      4.020638      7.053138
  H      -4.263819      2.344228      8.680665
  H      -3.514003      3.934386      8.430132
  H      -2.703003      1.233639      7.223092
  H      -1.748056      2.138887      8.435101
  C      -4.036211      1.094831      3.900409
  C      -4.511522     -0.312356      4.298754
  C      -5.925031     -0.576002      3.700864
  C      -6.002252     -0.267246      2.223542
  N      -6.548547      0.895939      1.874536
  C      -6.561819      1.210198      0.550269
  N      -6.090499      0.502667     -0.459699
  C      -5.541189     -0.703997     -0.125997
  C      -5.022281     -1.535776     -1.154226
  C      -4.467882     -2.758592     -0.845053
  C      -4.408895     -3.207033      0.499233
  C      -4.902941     -2.420106      1.518878
  C      -5.475652     -1.153740      1.230301
  C      -3.446615      6.339104      5.948139
  C      -3.473430      7.571509      5.029079
  C      -4.216339      7.289653      3.716737
  C      -5.713284      7.141215      3.836947
  N      -6.306814      7.583885      4.940618
  C      -7.657450      7.425514      5.036505
  N      -8.472720      6.852840      4.169681
  C      -7.880627      6.392029      3.024718
  C      -8.684354      5.745235      2.047661
  C      -8.118365      5.271219      0.884191
  C      -6.729547      5.430330      0.643124
  C      -5.927107      6.051252      1.578152
  C      -6.481799      6.534133      2.793647
  C      -5.968668      2.980340      6.732391
  C      -6.724897      4.311538      6.877630
  C      -8.245020      4.191248      6.983100
  C      -8.964280      3.700627      5.748538
  N      -8.250052      3.314936      4.698631
  C      -8.930238      2.878724      3.604681
  N     -10.239070      2.789735      3.440952
  C     -10.993669      3.192177      4.507567
  C     -12.408533      3.138243      4.411528
  C     -13.192328      3.533208      5.474164
  C     -12.600071      3.997117      6.673139
  C     -11.226553      4.061153      6.792794
  C     -10.394823      3.662591      5.715594
  H      -3.817599      1.129500      2.813722
  H      -4.911680      1.734423      4.041119
  H      -4.583263     -0.365976      5.396587
  H      -3.793886     -1.081946      3.977837
  H      -6.241581     -1.612300      3.885552
  H      -6.647665      0.089431      4.195511
  H      -7.018286      2.175761      0.302227
  H      -5.081629     -1.176273     -2.183347
  H      -4.073168     -3.391380     -1.643050
  H      -3.971824     -4.180729      0.729533
  H      -4.856359     -2.773729      2.549734
  H      -4.480683      6.018685      6.141056
  H      -3.031986      6.632140      6.934596
  H      -2.440692      7.870324      4.792646
  H      -3.946966      8.394086      5.588337
  H      -4.008961      8.085410      2.978188
  H      -3.818847      6.352166      3.296456
  H      -8.123430      7.810455      5.950197
  H      -9.750209      5.631438      2.253680
  H      -8.743699      4.766939      0.144030
  H      -6.287639      5.052787     -0.281387
  H      -4.858398      6.147389      1.393269
  H      -6.285126      2.293134      7.550324
  H      -6.276015      2.511335      5.788441
  H      -6.343958      4.827893      7.773271
  H      -6.470311      4.937854      6.007739
  H      -8.520893      3.535454      7.827611
  H      -8.654852      5.185473      7.231062
  H      -8.309225      2.546934      2.767915
  H     -12.844379      2.777230      3.477864
  H     -14.280759      3.489656      5.392790
  H     -13.234754      4.306919      7.505837
  H     -10.776553      4.421231      7.718972
  N      -4.349793      4.031670      3.437132
  H      -5.277808      3.883874      3.018938
97
Coordinates from ORCA-job orca E -6203.711928688323
  N      -2.980948      1.702635      4.676652
  Mo     -3.627467      3.515751      5.019842
  N      -4.537168      3.125630      6.752267
  C      -3.739649      2.957446      7.936745
  C      -2.422215      2.229281      7.558338
  N      -1.737356      2.918870      6.444258
  C      -0.845226      2.054000      5.645873
  C      -1.603643      1.382232      4.467043
  C      -1.068074      4.162153      6.853634
  C      -1.258218      5.155838      5.718013
  N      -2.661460      5.216939      5.390492
  H      -1.244714      1.738141      3.476835
  H      -1.441943      0.287925      4.485541
  H      -0.025482      2.669876      5.254910
  H      -0.383989      1.291251      6.298262
  H      -0.854402      6.147995      5.989391
  H      -0.683169      4.823544      4.832385
  H      -1.541496      4.539094      7.770013
  H       0.010449      4.010526      7.064223
  H      -4.266993      2.329229      8.679822
  H      -3.518810      3.921094      8.438134
  H      -2.708532      1.227270      7.217619
  H      -1.751774      2.126532      8.432970
  C      -4.039631      1.098547      3.901097
  C      -4.503037     -0.313423      4.296276
  C      -5.913966     -0.588076      3.698173
  C      -5.995156     -0.279910      2.220999
  N      -6.554487      0.877058      1.872084
  C      -6.572652      1.190886      0.547927
  N      -6.094785      0.488301     -0.462279
  C      -5.532384     -0.712480     -0.128945
  C      -5.006298     -1.538985     -1.157606
  C      -4.439109     -2.756081     -0.848923
  C      -4.373979     -3.203645      0.495236
  C      -4.874707     -2.421538      1.515342
  C      -5.460535     -1.161149      1.227342
  C      -3.434101      6.339511      5.937736
  C      -3.454531      7.569269      5.015275
  C      -4.213721      7.293238      3.711045
  C      -5.710338      7.157806      3.848410
  N      -6.288496      7.615173      4.954295
  C      -7.638394      7.464155      5.067948
  N      -8.466181      6.884206      4.218020
  C      -7.890640      6.410165      3.070065
  C      -8.708907      5.756438      2.110236
  C      -8.159675      5.270032      0.943899
  C      -6.774002      5.423376      0.682786
  C      -5.957379      6.050342      1.601394
  C      -6.494470      6.545679      2.819627
  C      -5.973477      2.979632      6.736487
  C      -6.724147      4.317050      6.851248
  C      -8.245029      4.206958      6.956305
  C      -8.964953      3.698708      5.729539
  N      -8.251349      3.290091      4.688007
  C      -8.931934      2.837369      3.601032
  N     -10.240911      2.751033      3.437444
  C     -10.995078      3.177503      4.495045
  C     -12.410012      3.128760      4.397830
  C     -13.193398      3.548307      5.451333
  C     -12.600553      4.032590      6.641899
  C     -11.226922      4.091968      6.762438
  C     -10.395649      3.668156      5.694666
  H      -3.829842      1.137450      2.812668
  H      -4.918199      1.731690      4.051148
  H      -4.574578     -0.370526      5.393954
  H      -3.778536     -1.075768      3.973438
  H      -6.221806     -1.627109      3.882497
  H      -6.641898      0.070959      4.193494
  H      -7.040048      2.151360      0.300292
  H      -5.070644     -1.180298     -2.186671
  H      -4.038997     -3.385006     -1.647234
  H      -3.926858     -4.172823      0.725122
  H      -4.823439     -2.774451      2.546179
  H      -4.469589      6.024891      6.133006
  H      -3.017047      6.632481      6.923058
  H      -2.420429      7.853997      4.767762
  H      -3.911816      8.399653      5.576360
  H      -4.007009      8.086846      2.970019
  H      -3.829627      6.351725      3.287292
  H      -8.091501      7.861449      5.982805
  H      -9.772293      5.647858      2.331183
  H      -8.796086      4.759993      0.217317
  H      -6.345530      5.036227     -0.244030
  H      -4.890883      6.141246      1.401866
  H      -6.292945      2.312335      7.569221
  H      -6.283480      2.490815      5.803287
  H      -6.342021      4.851366      7.735746
  H      -6.464921      4.922572      5.968045
  H      -8.525676      3.567182      7.811513
  H      -8.650057      5.207368      7.186023
  H      -8.310718      2.486837      2.772123
  H     -12.846240      2.751807      3.470697
  H     -14.281885      3.508699      5.369129
  H     -13.234890      4.361974      7.467268
  H     -10.776530      4.468053      7.681992
  N      -4.367412      4.036224      3.446290
  H      -5.294960      3.886982      3.027866
97
Coordinates from ORCA-job orca E -6203.712649418901
  N      -2.984968      1.707810      4.668899
  Mo     -3.634068      3.516013      5.022930
  N      -4.541127      3.121255      6.756851
  C      -3.742736      2.946749      7.939652
  C      -2.427033      2.218873      7.557927
  N      -1.743685      2.911167      6.445134
  C      -0.851146      2.045997      5.646360
  C      -1.607522      1.389214      4.457494
  C      -1.073514      4.153543      6.855421
  C      -1.252941      5.141292      5.712512
  N      -2.655770      5.207044      5.381962
  H      -1.245799      1.758158      3.473128
  H      -1.447303      0.294698      4.461850
  H      -0.022840      2.657363      5.266684
  H      -0.402018      1.274493      6.296616
  H      -0.845129      6.133309      5.977701
  H      -0.678512      4.799304      4.830564
  H      -1.554890      4.536862      7.765018
  H       0.002504      3.999576      7.077004
  H      -4.270064      2.315642      8.680369
  H      -3.520535      3.907531      8.446333
  H      -2.714719      1.218555      7.213185
  H      -1.755610      2.111741      8.431267
  C      -4.045328      1.100268      3.900467
  C      -4.493877     -0.317935      4.290221
  C      -5.900839     -0.606041      3.690196
  C      -5.985008     -0.298425      2.213138
  N      -6.559558      0.850853      1.863805
  C      -6.581903      1.164363      0.539805
  N      -6.094757      0.468156     -0.470244
  C      -5.516916     -0.725312     -0.136776
  C      -4.980633     -1.545062     -1.165441
  C      -4.398283     -2.755017     -0.856864
  C      -4.327461     -3.201744      0.487174
  C      -4.837725     -2.425856      1.507315
  C      -5.439210     -1.172915      1.219470
  C      -3.421223      6.336875      5.926786
  C      -3.436903      7.563654      5.000503
  C      -4.216693      7.295110      3.706797
  C      -5.712179      7.173098      3.866926
  N      -6.269977      7.645199      4.977133
  C      -7.618126      7.500975      5.114994
  N      -8.461676      6.912457      4.286820
  C      -7.907936      6.425192      3.133656
  C      -8.744480      5.763349      2.195758
  C      -8.217579      5.265545      1.024034
  C      -6.837084      5.415291      0.735473
  C      -6.002602      6.048993      1.633177
  C      -6.516261      6.555762      2.856655
  C      -5.978695      2.984892      6.744924
  C      -6.719785      4.330622      6.816836
  C      -8.241495      4.235539      6.921852
  C      -8.961924      3.700957      5.706893
  N      -8.248332      3.258054      4.679431
  C      -8.928662      2.780712      3.602770
  N     -10.237763      2.699367      3.437636
  C     -10.992031      3.161763      4.480143
  C     -12.406973      3.121494      4.379347
  C     -13.190478      3.577606      5.417479
  C     -12.597693      4.091486      6.595598
  C     -11.224059      4.143222      6.719281
  C     -10.392711      3.681782      5.667378
  H      -3.847053      1.145181      2.809938
  H      -4.927173      1.726049      4.062348
  H      -4.565877     -0.380497      5.387587
  H      -3.760546     -1.070705      3.964778
  H      -6.198123     -1.648387      3.873440
  H      -6.635858      0.044938      4.185535
  H      -7.062157      2.118550      0.292303
  H      -5.049651     -1.187205     -2.194460
  H      -3.990494     -3.378940     -1.655172
  H      -3.868393     -4.165303      0.716971
  H      -4.782143     -2.778075      2.538129
  H      -4.457644      6.028255      6.127007
  H      -2.999444      6.629684      6.909963
  H      -2.402094      7.832494      4.738692
  H      -3.874805      8.402519      5.564278
  H      -4.013144      8.087521      2.963623
  H      -3.847753      6.350206      3.277285
  H      -8.054223      7.911241      6.032382
  H      -9.803785      5.658458      2.437166
  H      -8.867907      4.748809      0.314787
  H      -6.426505      5.019419     -0.195705
  H      -4.939825      6.136248      1.413342
  H      -6.302228      2.347255      7.598612
  H      -6.293988      2.468312      5.828241
  H      -6.334698      4.889831      7.684487
  H      -6.454748      4.906202      5.915477
  H      -8.529191      3.620408      7.792724
  H      -8.639286      5.244644      7.123873
  H      -8.306614      2.401620      2.786845
  H     -12.843099      2.721396      3.461935
  H     -14.278948      3.544408      5.332576
  H     -13.232100      4.450016      7.408636
  H     -10.773772      4.542590      7.628962
  N      -4.390261      4.042517      3.460507
  H      -5.317860      3.894160      3.042220
97
Coordinates from ORCA-job orca E -6203.713324330843
  N      -2.990104      1.713821      4.660679
  Mo     -3.641709      3.517113      5.026256
  N      -4.543583      3.116938      6.762759
  C      -3.742762      2.937003      7.942945
  C      -2.428903      2.210034      7.556048
  N      -1.748487      2.904570      6.443337
  C      -0.857111      2.038915      5.642957
  C      -1.612908      1.397076      4.445605
  C      -1.076537      4.145810      6.853235
  C      -1.248118      5.127957      5.704444
  N      -2.651072      5.198473      5.373335
  H      -1.250044      1.778485      3.466467
  H      -1.453838      0.302570      4.436146
  H      -0.020854      2.645361      5.273104
  H      -0.419221      1.258735      6.290276
  H      -0.835882      6.119672      5.963239
  H      -0.675998      4.776904      4.824886
  H      -1.563399      4.535007      7.757428
  H      -0.002492      3.989606      7.082887
  H      -4.268635      2.302815      8.682123
  H      -3.519237      3.895208      8.454311
  H      -2.718330      1.211236      7.208174
  H      -1.755215      2.098983      8.427150
  C      -4.052427      1.102310      3.900628
  C      -4.485299     -0.322080      4.285108
  C      -5.888338     -0.623834      3.683477
  C      -5.975310     -0.317315      2.206347
  N      -6.564329      0.824288      1.856053
  C      -6.590649      1.136850      0.532038
  N      -6.094647      0.446435     -0.477555
  C      -5.502011     -0.739627     -0.143387
  C      -4.955905     -1.553204     -1.171684
  C      -4.359024     -2.755949     -0.862652
  C      -4.282782     -3.201213      0.481494
  C      -4.802226     -2.431015      1.501319
  C      -5.418745     -1.185555      1.213049
  C      -3.409134      6.334964      5.916956
  C      -3.421379      7.559113      4.987363
  C      -4.221831      7.297771      3.704704
  C      -5.715613      7.188655      3.888192
  N      -6.252437      7.675512      5.002405
  C      -7.598288      7.538057      5.165147
  N      -8.457530      6.940643      4.359803
  C      -7.926141      6.439862      3.201942
  C      -8.780764      5.768777      2.287488
  C      -8.276844      5.259158      1.110848
  C      -6.902406      5.406191      0.793680
  C      -6.050250      6.047564      1.669048
  C      -6.539726      6.565877      2.897495
  C      -5.982259      2.988381      6.755663
  C      -6.714859      4.340336      6.784333
  C      -8.237425      4.259540      6.886817
  C      -8.957095      3.700765      5.682619
  N      -8.242744      3.224557      4.670731
  C      -8.922073      2.725236      3.603364
  N     -10.231092      2.651393      3.433940
  C     -10.986126      3.148927      4.459687
  C     -12.400866      3.119660      4.352476
  C     -13.185100      3.611669      5.373538
  C     -12.593224      4.151928      6.540259
  C     -11.219817      4.193491      6.669851
  C     -10.387770      3.695025      5.635614
  H      -3.866422      1.153403      2.808066
  H      -4.937502      1.720109      4.075523
  H      -4.557038     -0.390207      5.382186
  H      -3.743261     -1.064960      3.956631
  H      -6.175041     -1.669307      3.866021
  H      -6.630348      0.019204      4.178612
  H      -7.083256      2.084691      0.284208
  H      -5.029366     -1.196654     -2.200827
  H      -3.943840     -3.375296     -1.660685
  H      -3.812250     -4.159113      0.711657
  H      -4.742527     -2.782101      2.532262
  H      -4.446134      6.031953      6.122959
  H      -2.981764      6.627454      6.897638
  H      -2.386613      7.813034      4.710926
  H      -3.840293      8.405608      5.554032
  H      -4.022081      8.089029      2.959270
  H      -3.867814      6.349732      3.269837
  H      -8.016988      7.961624      6.084598
  H      -9.835218      5.666584      2.550505
  H      -8.940862      4.734834      0.420165
  H      -6.510236      5.001391     -0.141557
  H      -4.991848      6.131709      1.427984
  H      -6.308386      2.381377      7.630049
  H      -6.302771      2.443364      5.857096
  H      -6.328069      4.923563      7.635273
  H      -6.443611      4.886386      5.866481
  H      -8.533257      3.668534      7.771619
  H      -8.628089      5.276383      7.061522
  H      -8.298824      2.318670      2.801521
  H     -12.836231      2.698907      3.443996
  H     -14.273388      3.586845      5.283753
  H     -13.228168      4.539132      7.339589
  H     -10.770267      4.613687      7.570426
  N      -4.418134      4.048900      3.476500
  H      -5.346810      3.900429      3.060889
97
Coordinates from ORCA-job orca E -6203.713980735054
  N      -2.995939      1.719009      4.652776
  Mo     -3.650373      3.516745      5.030868
  N      -4.545593      3.111690      6.770836
  C      -3.741047      2.926766      7.947485
  C      -2.429097      2.200858      7.554287
  N      -1.752888      2.897814      6.441035
  C      -0.863053      2.032193      5.638022
  C      -1.618881      1.405419      4.432543
  C      -1.079535      4.138428      6.849880
  C      -1.245208      5.114879      5.695255
  N      -2.648635      5.189337      5.365063
  H      -1.256155      1.800122      3.458677
  H      -1.459985      0.311259      4.408461
  H      -0.019379      2.633891      5.277515
  H      -0.435712      1.243349      6.281636
  H      -0.828750      6.106483      5.946996
  H      -0.676239      4.755000      4.817513
  H      -1.570782      4.533076      7.749361
  H      -0.007080      3.980806      7.086064
  H      -4.264497      2.289551      8.685815
  H      -3.515892      3.882572      8.462969
  H      -2.720233      1.203385      7.203868
  H      -1.752405      2.086342      8.422599
  C      -4.060925      1.102959      3.902047
  C      -4.476817     -0.327881      4.280846
  C      -5.875938     -0.644012      3.678236
  C      -5.966668     -0.337719      2.201240
  N      -6.572215      0.795129      1.850796
  C      -6.603831      1.107144      0.526907
  N      -6.098320      0.424008     -0.482793
  C      -5.488650     -0.753474     -0.148739
  C      -4.931818     -1.559288     -1.177309
  C      -4.318240     -2.753703     -0.868687
  C      -4.235226     -3.197953      0.475318
  C      -4.764685     -2.434990      1.495428
  C      -5.398454     -1.198157      1.207618
  C      -3.399200      6.332919      5.906609
  C      -3.406368      7.553901      4.972941
  C      -4.225894      7.299705      3.700853
  C      -5.717849      7.206652      3.906153
  N      -6.233695      7.712751      5.021739
  C      -7.577393      7.586778      5.207717
  N      -8.452554      6.980969      4.426141
  C      -7.943356      6.461394      3.266618
  C      -8.816247      5.780728      2.377092
  C      -8.335217      5.253828      1.198630
  C      -6.966583      5.393274      0.854264
  C      -6.096644      6.042769      1.705783
  C      -6.561961      6.577731      2.936388
  C      -5.985280      2.989510      6.770179
  C      -6.710547      4.345559      6.755262
  C      -8.233783      4.277397      6.854902
  C      -8.952310      3.697890      5.660195
  N      -8.236967      3.191996      4.663541
  C      -8.914944      2.675018      3.603671
  N     -10.223689      2.609889      3.428402
  C     -10.979650      3.138726      4.437780
  C     -12.393958      3.121573      4.322525
  C     -13.179037      3.645867      5.326719
  C     -12.588437      4.207665      6.483879
  C     -11.215509      4.237899      6.621008
  C     -10.382638      3.706046      5.604269
  H      -3.888520      1.160677      2.807442
  H      -4.948855      1.711982      4.091248
  H      -4.547299     -0.402262      5.377617
  H      -3.725945     -1.060043      3.948372
  H      -6.150992     -1.692866      3.859482
  H      -6.625212     -0.010062      4.173981
  H      -7.110699      2.047548      0.279358
  H      -5.010806     -1.203751     -2.206362
  H      -3.894983     -3.367235     -1.666932
  H      -3.751505     -4.149299      0.705181
  H      -4.699779     -2.785287      2.526290
  H      -4.437002      6.036156      6.117815
  H      -2.966608      6.625397      6.884833
  H      -2.371566      7.792052      4.682965
  H      -3.806288      8.408351      5.541253
  H      -4.027668      8.088543      2.952446
  H      -3.887900      6.347527      3.262694
  H      -7.978704      8.027635      6.126786
  H      -9.866021      5.685046      2.660633
  H      -9.013006      4.721329      0.527958
  H      -6.592765      4.975475     -0.082731
  H      -5.042555      6.120219      1.444536
  H      -6.312245      2.414694      7.665357
  H      -6.311473      2.415110      5.891844
  H      -6.322396      4.952322      7.588971
  H      -6.433710      4.861936      5.821759
  H      -8.537194      3.708190      7.751397
  H      -8.617905      5.300501      7.004970
  H      -8.290377      2.244264      2.815408
  H     -12.828274      2.683966      3.421555
  H     -14.266951      3.630289      5.230791
  H     -13.223996      4.620723      7.269624
  H     -10.766973      4.675213      7.513847
  N      -4.450088      4.054279      3.496100
  H      -5.380519      3.906245      3.084536
97
Coordinates from ORCA-job orca E -6203.714628257604
  N      -3.002364      1.722634      4.645703
  Mo     -3.661187      3.514404      5.036667
  N      -4.547812      3.103867      6.781359
  C      -3.738269      2.914110      7.953613
  C      -2.428083      2.190590      7.552764
  N      -1.757703      2.890842      6.438574
  C      -0.869302      2.026094      5.632204
  C      -1.625282      1.413907      4.419300
  C      -1.083688      4.131295      6.845892
  C      -1.245248      5.101846      5.685902
  N      -2.649310      5.179171      5.357438
  H      -1.263980      1.822385      3.450650
  H      -1.465192      0.320496      4.380374
  H      -0.018959      2.623527      5.280501
  H      -0.451604      1.228917      6.271626
  H      -0.825198      6.093583      5.930422
  H      -0.679742      4.733664      4.809616
  H      -1.578751      4.530844      7.741144
  H      -0.012501      3.973164      7.087570
  H      -4.258094      2.273316      8.691432
  H      -3.511670      3.867560      8.473201
  H      -2.720439      1.194284      7.199848
  H      -1.747428      2.072982      8.417553
  C      -4.069288      1.101168      3.904801
  C      -4.466600     -0.336455      4.277278
  C      -5.861626     -0.667997      3.674116
  C      -5.957327     -0.360684      2.197556
  N      -6.581576      0.762326      1.848235
  C      -6.619959      1.074638      0.524721
  N      -6.104302      0.400729     -0.485912
  C      -5.475126     -0.766901     -0.153280
  C      -4.906578     -1.562758     -1.183101
  C      -4.273835     -2.747584     -0.876238
  C      -4.182479     -3.191683      0.467193
  C      -4.722880     -2.438079      1.488518
  C      -5.376432     -1.211184      1.202575
  C      -3.392826      6.330123      5.895192
  C      -3.392726      7.547151      4.956522
  C      -4.229501      7.299901      3.694244
  C      -5.719668      7.226007      3.919109
  N      -6.215021      7.755061      5.033381
  C      -7.556835      7.645470      5.240002
  N      -8.448005      7.033027      4.482032
  C      -7.960417      6.490248      3.323878
  C      -8.851611      5.801110      2.459613
  C      -8.392860      5.252369      1.282403
  C      -7.029331      5.378437      0.913603
  C      -6.141633      6.035105      1.740888
  C      -6.583409      6.591220      2.970699
  C      -5.988542      2.987595      6.789464
  C      -6.706917      4.346118      6.731757
  C      -8.230719      4.289567      6.828554
  C      -8.948404      3.693276      5.642011
  N      -8.232502      3.160919      4.659679
  C      -8.909387      2.631202      3.605334
  N     -10.217690      2.576827      3.423089
  C     -10.974109      3.133256      4.417252
  C     -12.387739      3.130013      4.292880
  C     -13.173161      3.683159      5.281188
  C     -12.583555      4.261110      6.430881
  C     -11.211338      4.278169      6.576649
  C     -10.378161      3.716372      5.576434
  H      -3.911145      1.166144      2.808323
  H      -4.960618      1.700257      4.109441
  H      -4.534950     -0.417806      5.373706
  H      -3.706534     -1.056817      3.939918
  H      -6.123484     -1.720618      3.853195
  H      -6.618641     -0.044757      4.171518
  H      -7.143122      2.006464      0.278413
  H      -4.992337     -1.207598     -2.211715
  H      -3.841752     -3.353624     -1.675442
  H      -3.683603     -4.135470      0.695683
  H      -4.651508     -2.788271      2.518952
  H      -4.431836      6.040007      6.109832
  H      -2.956579      6.623126      6.871489
  H      -2.357654      7.768474      4.654425
  H      -3.773662      8.410029      5.524982
  H      -4.030377      8.084992      2.942148
  H      -3.908389      6.342675      3.254891
  H      -7.941087      8.106880      6.156257
  H      -9.897320      5.716682      2.761366
  H      -9.084462      4.712525      0.632116
  H      -6.673393      4.944115     -0.022805
  H      -5.091465      6.101587      1.461576
  H      -6.314359      2.446431      7.705381
  H      -6.321826      2.383634      5.933486
  H      -6.317414      4.975247      7.548085
  H      -6.424686      4.832884      5.783837
  H      -8.541112      3.739341      7.734491
  H      -8.608477      5.317739      6.957304
  H      -8.283896      2.179150      2.829637
  H     -12.821223      2.679771      3.397773
  H     -14.260515      3.678275      5.178267
  H     -13.219320      4.697362      7.203782
  H     -10.763584      4.728507      7.463331
  N      -4.484088      4.056569      3.516981
  H      -5.415335      3.908593      3.107539
97
Coordinates from ORCA-job orca E -6203.715251553956
  N      -3.007319      1.723254      4.638954
  Mo     -3.671449      3.508976      5.041307
  N      -4.549544      3.095477      6.791531
  C      -3.734790      2.901647      7.959353
  C      -2.426230      2.180638      7.551562
  N      -1.762023      2.883956      6.435909
  C      -0.874307      2.020049      5.626870
  C      -1.629705      1.420843      4.407029
  C      -1.088284      4.125191      6.840580
  C      -1.247012      5.089595      5.674956
  N      -2.651817      5.167775      5.348616
  H      -1.270093      1.843035      3.443713
  H      -1.467118      0.328539      4.353838
  H      -0.017815      2.613458      5.283470
  H      -0.465716      1.215486      6.262677
  H      -0.824652      6.081897      5.912516
  H      -0.684460      4.714144      4.800072
  H      -1.587022      4.529476      7.731688
  H      -0.018126      3.967579      7.087247
  H      -4.251013      2.258155      8.697385
  H      -3.506419      3.853227      8.482022
  H      -2.719125      1.185040      7.196897
  H      -1.741632      2.061005      8.412953
  C      -4.075612      1.096015      3.906803
  C      -4.454026     -0.348286      4.272462
  C      -5.844556     -0.695697      3.668408
  C      -5.945633     -0.387197      2.192411
  N      -6.589703      0.725119      1.844733
  C      -6.635630      1.037853      0.521677
  N      -6.109486      0.374164     -0.490206
  C      -5.459508     -0.782627     -0.159490
  C      -4.878736     -1.567361     -1.190932
  C      -4.225578     -2.741654     -0.886336
  C      -4.125112     -3.185773      0.456360
  C      -4.676931     -2.442639      1.479259
  C      -5.351511     -1.226645      1.195718
  C      -3.388942      6.324774      5.883961
  C      -3.384128      7.538372      4.941140
  C      -4.239506      7.298153      3.689906
  C      -5.727105      7.241265      3.936264
  N      -6.200863      7.790859      5.050047
  C      -7.540100      7.697286      5.278207
  N      -8.447778      7.080534      4.543709
  C      -7.982901      6.516281      3.386504
  C      -8.892901      5.820818      2.547425
  C      -8.457434      5.251608      1.371239
  C      -7.099537      5.363361      0.977932
  C      -6.193698      6.025471      1.780784
  C      -6.610870      6.601537      3.009906
  C      -5.991520      2.988026      6.809801
  C      -6.700900      4.348577      6.706613
  C      -8.225099      4.305491      6.801452
  C      -8.942798      3.690777      5.624679
  N      -8.227045      3.127254      4.659765
  C      -8.903059      2.584347      3.611501
  N     -10.210613      2.544288      3.420245
  C     -10.966758      3.132420      4.396301
  C     -12.379245      3.146950      4.260369
  C     -13.164248      3.733366      5.229654
  C     -12.575312      4.328198      6.371069
  C     -11.204238      4.328449      6.527823
  C     -10.371548      3.732210      5.547346
  H      -3.931354      1.168474      2.808764
  H      -4.970143      1.684897      4.126337
  H      -4.520276     -0.436947      5.368466
  H      -3.684552     -1.056269      3.930211
  H      -6.092434     -1.752140      3.845066
  H      -6.609630     -0.083913      4.167583
  H      -7.176094      1.960244      0.276973
  H      -4.971900     -1.212476     -2.218980
  H      -3.784290     -3.339328     -1.686784
  H      -3.610113     -4.121271      0.683062
  H      -4.598509     -2.792899      2.509134
  H      -4.428581      6.039848      6.102438
  H      -2.948712      6.618189      6.858229
  H      -2.349786      7.744279      4.625881
  H      -3.746272      8.408543      5.510591
  H      -4.041819      8.080445      2.934532
  H      -3.934425      6.337003      3.248187
  H      -7.906302      8.177322      6.192271
  H      -9.934174      5.748460      2.867321
  H      -9.163216      4.706295      0.741163
  H      -6.762284      4.913603      0.041911
  H      -5.147920      6.080616      1.483182
  H      -6.316035      2.484374      7.746905
  H      -6.333767      2.353876      5.979070
  H      -6.308384      5.000823      7.503107
  H      -6.413411      4.802406      5.743951
  H      -8.542611      3.776692      7.717644
  H      -8.595137      5.338933      6.906852
  H      -8.277187      2.108216      2.850254
  H     -12.812163      2.683479      3.371774
  H     -14.250686      3.742165      5.117830
  H     -13.210667      4.791155      7.128595
  H     -10.756972      4.792453      7.407639
  N      -4.514769      4.054839      3.535495
  H      -5.445227      3.907560      3.124408
97
Coordinates from ORCA-job orca E -6203.715893505158
  N      -3.012056      1.724343      4.633304
  Mo     -3.681382      3.504622      5.046412
  N      -4.552150      3.087011      6.801682
  C      -3.732179      2.888612      7.965299
  C      -2.425155      2.171019      7.550602
  N      -1.766309      2.877205      6.433965
  C      -0.879617      2.013517      5.622602
  C      -1.634086      1.428470      4.395448
  C      -1.092143      4.118686      6.836165
  C      -1.247912      5.077097      5.665499
  N      -2.653360      5.157115      5.340728
  H      -1.276324      1.864888      3.437872
  H      -1.468688      0.337540      4.327462
  H      -0.016223      2.602008      5.288212
  H      -0.481391      1.201101      6.254740
  H      -0.822846      6.069685      5.896325
  H      -0.688301      4.694211      4.792139
  H      -1.594083      4.527722      7.723343
  H      -0.023086      3.960920      7.087549
  H      -4.244491      2.241502      8.702906
  H      -3.502883      3.838095      8.491805
  H      -2.718570      1.176324      7.193654
  H      -1.736878      2.049057      8.408715
  C      -4.081648      1.091418      3.910492
  C      -4.440755     -0.359315      4.269679
  C      -5.827185     -0.722829      3.666404
  C      -5.935465     -0.412436      2.191290
  N      -6.600218      0.688512      1.846524
  C      -6.655101      1.002362      0.524197
  N      -6.119000      0.350178     -0.489815
  C      -5.447271     -0.795105     -0.162341
  C      -4.854733     -1.567358     -1.196399
  C      -4.180226     -2.730471     -0.895401
  C      -4.069256     -3.175270      0.446153
  C      -4.632005     -2.443894      1.471581
  C      -5.328511     -1.239474      1.191832
  C      -3.384144      6.320719      5.871841
  C      -3.372612      7.530121      4.923959
  C      -4.244316      7.296571      3.682627
  C      -5.729458      7.257972      3.947164
  N      -6.183570      7.829072      5.058352
  C      -7.520673      7.754762      5.303676
  N      -8.443877      7.136714      4.589907
  C      -7.999562      6.549289      3.436233
  C      -8.927310      5.850611      2.619672
  C      -8.512802      5.258706      1.447238
  C      -7.159152      5.350904      1.034827
  C      -6.236401      6.016217      1.815416
  C      -6.631424      6.614472      3.041178
  C      -5.995285      2.986199      6.831364
  C      -6.698450      4.345920      6.683548
  C      -8.222917      4.313192      6.777215
  C      -8.941703      3.682990      5.609706
  N      -8.227559      3.094176      4.658927
  C      -8.904143      2.542786      3.615437
  N     -10.210947      2.516075      3.416964
  C     -10.965402      3.129188      4.378804
  C     -12.376669      3.160115      4.233524
  C     -13.159719      3.773797      5.187390
  C     -12.569906      4.380671      6.322003
  C     -11.199997      4.365344      6.487614
  C     -10.369372      3.740749      5.523184
  H      -3.951878      1.171223      2.811019
  H      -4.979076      1.669783      4.145740
  H      -4.503364     -0.455176      5.365289
  H      -3.662467     -1.054738      3.921616
  H      -6.060286     -1.783125      3.840337
  H      -6.599858     -0.123309      4.168688
  H      -7.213535      1.914769      0.282231
  H      -4.956411     -1.212267     -2.223545
  H      -3.730094     -3.318761     -1.697842
  H      -3.537454     -4.101989      0.669987
  H      -4.545496     -2.794774      2.500574
  H      -4.424878      6.041539      6.092380
  H      -2.941507      6.615042      6.844640
  H      -2.338782      7.720051      4.597192
  H      -3.716442      8.407879      5.492919
  H      -4.046258      8.075504      2.923902
  H      -3.954833      6.331299      3.239928
  H      -7.870318      8.253805      6.214016
  H      -9.965256      5.794606      2.953369
  H      -9.231982      4.710444      0.835252
  H      -6.838668      4.883940      0.101361
  H      -5.194138      6.056428      1.503512
  H      -6.315993      2.520825      7.788874
  H      -6.346603      2.322002      6.027808
  H      -6.303702      5.020876      7.459722
  H      -6.407409      4.767001      5.707110
  H      -8.545395      3.802517      7.701919
  H      -8.586630      5.350488      6.862586
  H      -8.279076      2.048207      2.865212
  H     -12.810193      2.687349      3.350155
  H     -14.245194      3.795328      5.068355
  H     -13.203626      4.865645      7.066985
  H     -10.752006      4.839295      7.361695
  N      -4.544673      4.052180      3.554157
  H      -5.473298      3.906050      3.139182
97
Coordinates from ORCA-job orca E -6203.716471809668
  N      -3.014756      1.725134      4.625846
  Mo     -3.689205      3.499488      5.049834
  N      -4.553074      3.079614      6.809646
  C      -3.728344      2.876941      7.969263
  C      -2.422512      2.162323      7.548268
  N      -1.768906      2.871397      6.430524
  C      -0.882811      2.008418      5.616687
  C      -1.636078      1.436843      4.382354
  C      -1.095093      4.113733      6.830178
  C      -1.248940      5.066854      5.654671
  N      -2.655189      5.147240      5.332046
  H      -1.280420      1.887831      3.430845
  H      -1.467036      0.347619      4.299444
  H      -0.013194      2.592559      5.290947
  H      -0.494089      1.188637      6.244993
  H      -0.822183      6.059951      5.879581
  H      -0.691826      4.678059      4.782482
  H      -1.599994      4.526762      7.713857
  H      -0.026868      3.956611      7.085580
  H      -4.237190      2.226873      8.706671
  H      -3.497918      3.824590      8.498964
  H      -2.715917      1.168232      7.189475
  H      -1.730975      2.038621      8.403510
  C      -4.086028      1.086587      3.911453
  C      -4.425969     -0.370287      4.263981
  C      -5.808305     -0.749766      3.661650
  C      -5.923380     -0.440257      2.186891
  N      -6.607642      0.648985      1.843087
  C      -6.671258      0.961243      0.520850
  N      -6.126148      0.318164     -0.494127
  C      -5.434017     -0.815297     -0.167777
  C      -4.830932     -1.577649     -1.203018
  C      -4.136559     -2.729403     -0.903401
  C      -4.015436     -3.172173      0.437893
  C      -4.587951     -2.450032      1.464485
  C      -5.304779     -1.257267      1.186224
  C      -3.380322      6.315706      5.861717
  C      -3.366698      7.522105      4.910238
  C      -4.257796      7.295556      3.681268
  C      -5.739189      7.272449      3.968455
  N      -6.170799      7.861828      5.079121
  C      -7.504347      7.803729      5.345950
  N      -8.444067      7.184386      4.655193
  C      -8.023264      6.577071      3.503059
  C      -8.969969      5.875445      2.711219
  C      -8.579415      5.263460      1.540948
  C      -7.231915      5.338572      1.105595
  C      -6.291173      6.007192      1.861483
  C      -6.660919      6.625131      3.085346
  C      -5.997219      2.987443      6.849329
  C      -6.691928      4.345693      6.656154
  C      -8.216606      4.325733      6.748238
  C      -8.936137      3.677942      5.591082
  N      -8.223269      3.057969      4.659339
  C      -8.899214      2.495793      3.621172
  N     -10.204550      2.485526      3.411576
  C     -10.957665      3.129405      4.354196
  C     -12.366868      3.180027      4.195166
  C     -13.148264      3.826621      5.128449
  C     -12.558747      4.448108      6.255303
  C     -11.190842      4.414078      6.434041
  C     -10.362003      3.755352      5.491023
  H      -3.970821      1.173976      2.810825
  H      -4.985558      1.654733      4.162017
  H      -4.484849     -0.473192      5.359162
  H      -3.639107     -1.053131      3.910311
  H      -6.027322     -1.813285      3.834565
  H      -6.588144     -0.161229      4.165832
  H      -7.246587      1.863434      0.279901
  H      -4.940881     -1.224471     -2.229966
  H      -3.678534     -3.310310     -1.706748
  H      -3.468069     -4.090048      0.660625
  H      -4.493702     -2.799496      2.493281
  H      -4.421223      6.040459      6.086405
  H      -2.933498      6.610555      6.832351
  H      -2.334952      7.698318      4.569480
  H      -3.692229      8.405828      5.480574
  H      -4.063147      8.072465      2.919583
  H      -3.983575      6.327408      3.235573
  H      -7.835120      8.318762      6.254425
  H     -10.002966      5.833600      3.061883
  H      -9.312821      4.712375      0.948784
  H      -6.930469      4.856258      0.173581
  H      -5.253815      6.034296      1.532298
  H      -6.315413      2.561126      7.825265
  H      -6.357516      2.295395      6.073147
  H      -6.293494      5.042712      7.410611
  H      -6.397033      4.732390      5.666646
  H      -8.545204      3.836367      7.682269
  H      -8.572535      5.367199      6.810606
  H      -8.274660      1.978193      2.885881
  H     -12.800114      2.695849      3.317859
  H     -14.232109      3.863404      4.998786
  H     -13.191043      4.959542      6.983606
  H     -10.742972      4.899927      7.301611
  N      -4.572413      4.049824      3.571670
  H      -5.499631      3.905598      3.153499
97
Coordinates from ORCA-job orca E -6203.717021007729
  N      -3.017856      1.729938      4.617376
  Mo     -3.696810      3.499104      5.053059
  N      -4.554679      3.072097      6.816053
  C      -3.725051      2.862416      7.971594
  C      -2.420000      2.153343      7.542989
  N      -1.771073      2.866898      6.425675
  C      -0.886432      2.004956      5.608349
  C      -1.639030      1.449123      4.366670
  C      -1.096681      4.108837      6.824633
  C      -1.248600      5.058426      5.646602
  N      -2.655564      5.141169      5.325677
  H      -1.286233      1.915440      3.421590
  H      -1.466362      0.361903      4.267764
  H      -0.010152      2.584254      5.291906
  H      -0.507995      1.176821      6.231732
  H      -0.819442      6.051368      5.867117
  H      -0.694221      4.664580      4.775042
  H      -1.603851      4.524659      7.705768
  H      -0.029317      3.951133      7.083317
  H      -4.229724      2.206393      8.706583
  H      -3.495178      3.806958      8.507413
  H      -2.713169      1.160592      7.180167
  H      -1.725270      2.026370      8.395164
  C      -4.090828      1.086226      3.912690
  C      -4.411710     -0.376286      4.259579
  C      -5.790846     -0.771906      3.660919
  C      -5.914106     -0.466289      2.185994
  N      -6.617342      0.610409      1.841237
  C      -6.690958      0.917742      0.518412
  N      -6.138459      0.281088     -0.496575
  C      -5.426489     -0.839839     -0.169362
  C      -4.814742     -1.595227     -1.204571
  C      -4.101262     -2.735105     -0.904270
  C      -3.968940     -3.172431      0.437698
  C      -4.549386     -2.456633      1.464297
  C      -5.285638     -1.275926      1.185388
  C      -3.375310      6.314656      5.852748
  C      -3.356080      7.518223      4.897888
  C      -4.262997      7.299891      3.678837
  C      -5.741124      7.293704      3.983570
  N      -6.153175      7.900291      5.092417
  C      -7.483827      7.860177      5.375432
  N      -8.438269      7.243195      4.702892
  C      -8.037836      6.617055      3.553688
  C      -9.001635      5.916574      2.781799
  C      -8.631678      5.284773      1.615403
  C      -7.288650      5.339428      1.163510
  C      -6.331935      6.008252      1.898924
  C      -6.679986      6.645354      3.119352
  C      -5.999534      2.983287      6.865997
  C      -6.691463      4.337526      6.638925
  C      -8.216516      4.323150      6.728056
  C      -8.935365      3.665564      5.576291
  N      -8.223289      3.025881      4.657544
  C      -8.898366      2.460248      3.620699
  N     -10.202118      2.463580      3.401164
  C     -10.954418      3.126400      4.331018
  C     -12.361521      3.193308      4.160070
  C     -13.141692      3.861378      5.079156
  C     -12.552930      4.488893      6.203070
  C     -11.187062      4.439119      6.393299
  C     -10.359573      3.758076      5.465063
  H      -3.991159      1.180958      2.811055
  H      -4.992324      1.644229      4.180017
  H      -4.464774     -0.485220      5.354478
  H      -3.617429     -1.047066      3.899438
  H      -5.996134     -1.838024      3.835077
  H      -6.576719     -0.193115      4.167021
  H      -7.282761      1.809245      0.276983
  H      -4.933812     -1.246638     -2.232070
  H      -3.636806     -3.310918     -1.707597
  H      -3.406687     -4.081140      0.660964
  H      -4.446662     -2.802095      2.493647
  H      -4.417181      6.044027      6.078714
  H      -2.926562      6.609517      6.822420
  H      -2.325722      7.680162      4.546027
  H      -3.664109      8.407809      5.468705
  H      -4.068708      8.074898      2.915106
  H      -4.003554      6.328981      3.230783
  H      -7.798188      8.389656      6.281408
  H     -10.030979      5.891820      3.144498
  H      -9.377898      4.733925      1.039321
  H      -7.003425      4.841830      0.234408
  H      -5.298348      6.019879      1.557189
  H      -6.311983      2.588285      7.856481
  H      -6.367225      2.268631      6.113536
  H      -6.293150      5.051077      7.377820
  H      -6.393743      4.699962      5.640912
  H      -8.549274      3.845424      7.666636
  H      -8.568550      5.366544      6.776505
  H      -8.274085      1.928889      2.895202
  H     -12.794099      2.704482      3.285003
  H     -14.223887      3.910953      4.940236
  H     -13.184120      5.017821      6.919750
  H     -10.739640      4.930357      7.258053
  N      -4.600357      4.050366      3.589267
  H      -5.525830      3.908242      3.167238
97
Coordinates from ORCA-job orca E -6203.717630206645
  N      -3.022725      1.735360      4.604149
  Mo     -3.706237      3.497796      5.055392
  N      -4.555853      3.065652      6.822928
  C      -3.720236      2.845476      7.972629
  C      -2.416809      2.141573      7.534194
  N      -1.774134      2.861816      6.417751
  C      -0.890894      2.002621      5.594599
  C      -1.643263      1.465256      4.344459
  C      -1.099991      4.103536      6.817233
  C      -1.250646      5.050856      5.637111
  N      -2.658505      5.134646      5.319080
  H      -1.294672      1.951200      3.407894
  H      -1.465183      0.381058      4.225320
  H      -0.007886      2.577435      5.288727
  H      -0.523142      1.164741      6.211023
  H      -0.819963      6.043747      5.854357
  H      -0.698947      4.653621      4.765508
  H      -1.609872      4.520839      7.696180
  H      -0.033449      3.945643      7.079178
  H      -4.220847      2.182890      8.704517
  H      -3.489123      3.785629      8.516019
  H      -2.709545      1.150575      7.166090
  H      -1.718239      2.010174      8.382556
  C      -4.098323      1.086653      3.909505
  C      -4.397374     -0.382240      4.248599
  C      -5.772308     -0.796812      3.654186
  C      -5.903466     -0.500928      2.178067
  N      -6.628360      0.559401      1.827853
  C      -6.712449      0.855732      0.503190
  N      -6.150675      0.222848     -0.509024
  C      -5.416023     -0.881755     -0.176212
  C      -4.793481     -1.632757     -1.208105
  C      -4.058189     -2.757248     -0.902285
  C      -3.914001     -3.182930      0.442128
  C      -4.504413     -2.470791      1.465604
  C      -5.262807     -1.305568      1.181038
  C      -3.372066      6.312432      5.846246
  C      -3.349431      7.514263      4.889311
  C      -4.274668      7.306470      3.682025
  C      -5.748560      7.316897      4.007273
  N      -6.138564      7.939938      5.114990
  C      -7.465273      7.918036      5.416735
  N      -8.435790      7.305070      4.763838
  C      -8.058450      6.661045      3.616728
  C      -9.041118      5.964181      2.865720
  C      -8.694455      5.313301      1.702672
  C      -7.356900      5.345765      1.232841
  C      -6.382642      6.012888      1.946460
  C      -6.706243      6.668590      3.163767
  C      -6.001314      2.982962      6.886670
  C      -6.688855      4.333188      6.626691
  C      -8.214251      4.325086      6.711140
  C      -8.930216      3.658959      5.562539
  N      -8.217223      2.998049      4.659603
  C      -8.888715      2.428633      3.622371
  N     -10.189947      2.446791      3.388903
  C     -10.943257      3.129906      4.303068
  C     -12.347253      3.214430      4.115440
  C     -13.127978      3.905172      5.017175
  C     -12.542843      4.538467      6.139746
  C     -11.180040      4.471632      6.346166
  C     -10.352106      3.767297      5.435887
  H      -4.017499      1.191254      2.807161
  H      -5.001111      1.633358      4.196892
  H      -4.443549     -0.498480      5.343064
  H      -3.594669     -1.038731      3.880809
  H      -5.962429     -1.865062      3.832941
  H      -6.565034     -0.227328      4.160139
  H      -7.323153      1.733309      0.257458
  H      -4.922276     -1.293607     -2.237584
  H      -3.585677     -3.330029     -1.703075
  H      -3.334756     -4.079801      0.669780
  H      -4.392701     -2.807485      2.496921
  H      -4.414357      6.045808      6.074928
  H      -2.919866      6.606156      6.814565
  H      -2.321514      7.661746      4.524231
  H      -3.638162      8.409125      5.461864
  H      -4.082454      8.081089      2.917355
  H      -4.030845      6.333968      3.229104
  H      -7.760984      8.461097      6.320916
  H     -10.066087      5.958505      3.241192
  H      -9.454778      4.764722      1.143213
  H      -7.089994      4.833233      0.306412
  H      -5.353675      6.007997      1.590821
  H      -6.306045      2.621201      7.891791
  H      -6.379243      2.246423      6.160195
  H      -6.290673      5.061745      7.350890
  H      -6.387609      4.672876      5.621619
  H      -8.552775      3.857982      7.653028
  H      -8.562079      5.370353      6.746659
  H      -8.263163      1.881773      2.909166
  H     -12.776959      2.720992      3.241541
  H     -14.207707      3.968607      4.865272
  H     -13.174283      5.085774      6.842266
  H     -10.735252      4.968163      7.209234
  N      -4.630796      4.054255      3.609073
  H      -5.553289      3.918152      3.179432
97
Coordinates from ORCA-job orca E -6203.718232682877
  N      -3.030797      1.745002      4.588272
  Mo     -3.716247      3.502256      5.055610
  N      -4.556957      3.061039      6.827334
  C      -3.714561      2.828238      7.970662
  C      -2.413547      2.130756      7.520643
  N      -1.776939      2.857778      6.405363
  C      -0.897634      2.000153      5.575374
  C      -1.651739      1.483373      4.317971
  C      -1.100410      4.097549      6.805757
  C      -1.250456      5.044721      5.626312
  N      -2.659490      5.132403      5.312288
  H      -1.307865      1.988176      3.389845
  H      -1.469996      0.402306      4.178551
  H      -0.007187      2.568736      5.279399
  H      -0.541677      1.151766      6.184020
  H      -0.816810      6.036588      5.841923
  H      -0.702743      4.645138      4.753358
  H      -1.610947      4.515804      7.683954
  H      -0.034551      3.937250      7.069039
  H      -4.210459      2.157368      8.698204
  H      -3.482504      3.762975      8.523326
  H      -2.707045      1.142324      7.146153
  H      -1.710440      1.993383      8.364318
  C      -4.109462      1.092327      3.905300
  C      -4.387969     -0.381916      4.238164
  C      -5.759062     -0.815220      3.649471
  C      -5.897331     -0.535100      2.170960
  N      -6.643365      0.506855      1.810513
  C      -6.737832      0.785606      0.482727
  N      -6.166851      0.151889     -0.523763
  C      -5.409745     -0.934223     -0.180390
  C      -4.776422     -1.685428     -1.205497
  C      -4.019842     -2.792794     -0.889129
  C      -3.864463     -3.200548      0.459512
  C      -4.464855     -2.487503      1.476558
  C      -5.244648     -1.339226      1.181165
  C      -3.366112      6.313467      5.842262
  C      -3.339471      7.516143      4.886586
  C      -4.282037      7.322276      3.690218
  C      -5.751590      7.346456      4.034419
  N      -6.121446      7.978540      5.143910
  C      -7.444119      7.970911      5.462737
  N      -8.428850      7.364888      4.824764
  C      -8.072592      6.711007      3.676592
  C      -9.071961      6.021061      2.941466
  C      -8.746484      5.358863      1.778689
  C      -7.414447      5.374202      1.292659
  C      -6.424752      6.036514      1.989314
  C      -6.726030      6.702375      3.206857
  C      -6.002766      2.981515      6.905493
  C      -6.689432      4.326849      6.620572
  C      -8.215407      4.319736      6.697284
  C      -8.925655      3.648679      5.548084
  N      -8.209869      2.974273      4.657554
  C      -8.876213      2.404188      3.617275
  N     -10.174664      2.433610      3.370027
  C     -10.930956      3.128915      4.272257
  C     -12.331834      3.226604      4.068719
  C     -13.115050      3.931790      4.957074
  C     -12.535516      4.566691      6.081631
  C     -11.175792      4.487005      6.303480
  C     -10.345445      3.767878      5.407064
  H      -4.048296      1.205997      2.802543
  H      -5.012920      1.628685      4.214001
  H      -4.426404     -0.503664      5.332349
  H      -3.577995     -1.025300      3.863143
  H      -5.935620     -1.884403      3.837000
  H      -6.557714     -0.251986      4.153099
  H      -7.367516      1.647386      0.228612
  H      -4.914556     -1.360630     -2.238398
  H      -3.539256     -3.366110     -1.684727
  H      -3.268717     -4.084358      0.695571
  H      -4.344644     -2.810647      2.511255
  H      -4.408987      6.050690      6.072665
  H      -2.910645      6.603463      6.810088
  H      -2.314226      7.650463      4.509105
  H      -3.609177      8.414388      5.463057
  H      -4.092043      8.099373      2.927475
  H      -4.052683      6.350196      3.229305
  H      -7.722809      8.521006      6.368056
  H     -10.092659      6.031088      3.328103
  H      -9.519271      4.815227      1.231707
  H      -7.164266      4.853005      0.366384
  H      -5.400437      6.019104      1.620758
  H      -6.297875      2.647360      7.922669
  H      -6.389826      2.226811      6.202269
  H      -6.295244      5.066560      7.335656
  H      -6.383640      4.651533      5.611944
  H      -8.559697      3.857194      7.639370
  H      -8.562137      5.365603      6.725106
  H      -8.248291      1.848011      2.913454
  H     -12.757106      2.731809      3.193398
  H     -14.192313      4.005707      4.792799
  H     -13.168710      5.125795      6.773212
  H     -10.735187      4.985569      7.167519
  N      -4.662076      4.062381      3.626741
  H      -5.581354      3.932792      3.189168
97
Coordinates from ORCA-job orca E -6203.718873117306
  N      -3.040779      1.754425      4.568863
  Mo     -3.726767      3.505567      5.054770
  N      -4.557039      3.060762      6.832183
  C      -3.707133      2.814387      7.967738
  C      -2.409880      2.120259      7.505361
  N      -1.780265      2.853660      6.390531
  C      -0.905208      1.998030      5.552305
  C      -1.661651      1.503304      4.287242
  C      -1.101456      4.091928      6.791730
  C      -1.251556      5.039492      5.612001
  N      -2.662005      5.129846      5.303597
  H      -1.322992      2.029689      3.369489
  H      -1.475410      0.426353      4.124762
  H      -0.007292      2.560253      5.266616
  H      -0.561430      1.138590      6.152003
  H      -0.815525      6.030544      5.826080
  H      -0.708051      4.638337      4.737262
  H      -1.612426      4.510881      7.669440
  H      -0.036227      3.929376      7.055997
  H      -4.199020      2.136775      8.691758
  H      -3.471623      3.743533      8.528698
  H      -2.704677      1.134262      7.125340
  H      -1.701924      1.977010      8.344005
  C      -4.124312      1.098194      3.897844
  C      -4.380996     -0.381386      4.223675
  C      -5.747490     -0.834376      3.641512
  C      -5.891887     -0.574512      2.160146
  N      -6.658552      0.447371      1.786566
  C      -6.762301      0.704654      0.455197
  N      -6.181173      0.067826     -0.543434
  C      -5.401892     -0.998088     -0.186474
  C      -4.756707     -1.751565     -1.202360
  C      -3.979239     -2.840371     -0.872321
  C      -3.814344     -3.226664      0.481353
  C      -4.425773     -2.510516      1.489639
  C      -5.226295     -1.380386      1.180230
  C      -3.360345      6.313598      5.839147
  C      -3.331027      7.518586      4.886501
  C      -4.292004      7.341072      3.702311
  C      -5.756130      7.378509      4.067800
  N      -6.103713      8.017738      5.180388
  C      -7.421240      8.023717      5.518781
  N      -8.420972      7.425561      4.897047
  C      -8.088104      6.763967      3.746281
  C      -9.104982      6.081466      3.028523
  C      -8.802996      5.410519      1.864394
  C      -7.478007      5.410213      1.359465
  C      -6.471906      6.066400      2.038146
  C      -6.748539      6.740208      3.257124
  C      -6.002806      2.983898      6.929071
  C      -6.690163      4.322624      6.617528
  C      -8.216728      4.314537      6.684754
  C      -8.918867      3.639154      5.532990
  N      -8.198415      2.953265      4.655004
  C      -8.857035      2.384239      3.608966
  N     -10.151830      2.425266      3.345194
  C     -10.913091      3.130794      4.235123
  C     -12.310004      3.241698      4.012528
  C     -13.097693      3.959079      4.887141
  C     -12.526625      4.593096      6.016477
  C     -11.170838      4.500425      6.256869
  C     -10.336072      3.768897      5.374715
  H      -4.085370      1.221979      2.795130
  H      -5.026257      1.624153      4.229479
  H      -4.410713     -0.508969      5.317482
  H      -3.563666     -1.010690      3.840709
  H      -5.910689     -1.903712      3.840754
  H      -6.552039     -0.275948      4.141023
  H      -7.410563      1.549224      0.190292
  H      -4.903040     -1.443904     -2.239348
  H      -3.489714     -3.415876     -1.660829
  H      -3.202571     -4.096414      0.728310
  H      -4.298392     -2.817470      2.528365
  H      -4.403434      6.054615      6.072667
  H      -2.899931      6.598178      6.806119
  H      -2.309306      7.640082      4.495398
  H      -3.580691      8.419320      5.468032
  H      -4.105251      8.122208      2.942874
  H      -4.077919      6.370587      3.231093
  H      -7.680937      8.579054      6.426510
  H     -10.120152      6.105701      3.428509
  H      -9.588845      4.872363      1.330913
  H      -7.246521      4.882089      0.432295
  H      -5.453339      6.037539      1.654586
  H      -6.285467      2.680241      7.958922
  H      -6.399909      2.209495      6.252780
  H      -6.301506      5.074344      7.323104
  H      -6.379493      4.632061      5.605796
  H      -8.567425      3.855136      7.626074
  H      -8.563774      5.360440      6.705844
  H      -8.225585      1.819246      2.915088
  H     -12.728602      2.747350      3.133757
  H     -14.171810      4.043518      4.708096
  H     -13.163085      5.162128      6.696843
  H     -10.736652      4.999114      7.124035
  N      -4.693301      4.074285      3.645622
  H      -5.608259      3.956899      3.196782
97
Coordinates from ORCA-job orca E -6203.719451898983
  N      -3.053939      1.769713      4.547799
  Mo     -3.738278      3.517282      5.050790
  N      -4.559032      3.061980      6.832394
  C      -3.701459      2.800353      7.960424
  C      -2.408590      2.111687      7.485178
  N      -1.784265      2.851691      6.371971
  C      -0.916010      1.996718      5.525265
  C      -1.676127      1.525216      4.254314
  C      -1.100058      4.085533      6.775785
  C      -1.250604      5.036690      5.601101
  N      -2.662279      5.133883      5.297737
  H      -1.342274      2.069906      3.345757
  H      -1.487991      0.452010      4.071220
  H      -0.009976      2.550767      5.249022
  H      -0.585592      1.125968      6.115745
  H      -0.810574      6.025518      5.816982
  H      -0.712092      4.635997      4.723153
  H      -1.609068      4.503713      7.655097
  H      -0.035390      3.917654      7.038804
  H      -4.189033      2.114316      8.679394
  H      -3.463357      3.723004      8.531204
  H      -2.706104      1.129256      7.097955
  H      -1.695705      1.960566      8.318282
  C      -4.140785      1.110336      3.890175
  C      -4.377183     -0.373434      4.211976
  C      -5.739915     -0.845886      3.638775
  C      -5.891207     -0.608621      2.154607
  N      -6.674560      0.395160      1.767616
  C      -6.786375      0.630166      0.432811
  N      -6.197485     -0.012374     -0.557573
  C      -5.400312     -1.060187     -0.186691
  C      -4.745848     -1.818589     -1.192882
  C      -3.951495     -2.890758     -0.848774
  C      -3.778720     -3.255062      0.509900
  C      -4.398720     -2.533276      1.508927
  C      -5.215767     -1.419162      1.185065
  C      -3.352635      6.318575      5.841673
  C      -3.319074      7.529729      4.897022
  C      -4.291290      7.371079      3.719387
  C      -5.751923      7.412766      4.098061
  N      -6.086813      8.048109      5.216703
  C      -7.401012      8.057704      5.567153
  N      -8.408753      7.466922      4.951376
  C      -8.089155      6.809182      3.794704
  C      -9.115313      6.133836      3.083336
  C      -8.826783      5.467135      1.913320
  C      -7.506495      5.464026      1.396386
  C      -6.491626      6.113134      2.068704
  C      -6.754153      6.782113      3.293432
  C      -6.004508      2.985880      6.946743
  C      -6.696043      4.317261      6.615707
  C      -8.222981      4.303186      6.676618
  C      -8.918065      3.625243      5.522175
  N      -8.193389      2.934354      4.651795
  C      -8.845786      2.367738      3.600308
  N     -10.137812      2.415768      3.324785
  C     -10.903698      3.124587      4.207981
  C     -12.297777      3.243006      3.972250
  C     -13.089756      3.964993      4.839267
  C     -12.525828      4.595823      5.973927
  C     -11.172844      4.495603      6.227119
  C     -10.333765      3.759756      5.352644
  H      -4.122049      1.241978      2.787867
  H      -5.042715      1.627305      4.244340
  H      -4.397169     -0.504103      5.305668
  H      -3.553829     -0.990368      3.821746
  H      -5.890952     -1.914463      3.852006
  H      -6.549070     -0.290235      4.133857
  H      -7.449283      1.459599      0.157003
  H      -4.899049     -1.528422     -2.233904
  H      -3.454960     -3.470413     -1.629812
  H      -3.154158     -4.112361      0.768103
  H      -4.265462     -2.823703      2.551636
  H      -4.396462      6.062708      6.075293
  H      -2.889275      6.594161      6.809749
  H      -2.299497      7.643209      4.498005
  H      -3.554315      8.429483      5.485983
  H      -4.106929      8.161081      2.968551
  H      -4.085907      6.405932      3.233789
  H      -7.649872      8.609210      6.480212
  H     -10.126856      6.161708      3.492007
  H      -9.619417      4.934537      1.384409
  H      -7.285827      4.939163      0.464773
  H      -5.476838      6.082487      1.675290
  H      -6.273975      2.706890      7.986747
  H      -6.409802      2.195374      6.293662
  H      -6.314208      5.079168      7.314094
  H      -6.382444      4.616080      5.601882
  H      -8.576650      3.842388      7.616215
  H      -8.573291      5.348066      6.695981
  H      -8.211415      1.799194      2.911877
  H     -12.710750      2.750793      3.089624
  H     -14.161633      4.055495      4.650065
  H     -13.165457      5.168551      6.648188
  H     -10.744169      4.992452      7.098042
  N      -4.724121      4.091177      3.659939
  H      -5.634384      3.984973      3.199951
97
Coordinates from ORCA-job orca E -6203.720049798237
  N      -3.064320      1.780358      4.527407
  Mo     -3.747294      3.522322      5.048285
  N      -4.559071      3.066573      6.835121
  C      -3.694813      2.791287      7.955468
  C      -2.406393      2.103907      7.469388
  N      -1.787651      2.849424      6.356698
  C      -0.923953      1.995849      5.502034
  C      -1.686232      1.545868      4.224329
  C      -1.100591      4.081684      6.761682
  C      -1.252161      5.035465      5.587646
  N      -2.665276      5.134818      5.290413
  H      -1.356396      2.110971      3.327139
  H      -1.494202      0.477480      4.019156
  H      -0.010720      2.543053      5.235573
  H      -0.605978      1.114817      6.083591
  H      -0.810512      6.023406      5.803916
  H      -0.717364      4.635465      4.707231
  H      -1.608818      4.499538      7.641699
  H      -0.036401      3.910889      7.024329
  H      -4.179941      2.100353      8.671371
  H      -3.451877      3.708601      8.533023
  H      -2.705501      1.123856      7.077229
  H      -1.689515      1.947161      8.298030
  C      -4.156507      1.117500      3.880649
  C      -4.371503     -0.370539      4.196806
  C      -5.730234     -0.861766      3.633355
  C      -5.888647     -0.645996      2.147239
  N      -6.687185      0.340893      1.748945
  C      -6.807212      0.555218      0.411493
  N      -6.211997     -0.092549     -0.571636
  C      -5.398489     -1.123480     -0.188972
  C      -4.736343     -1.886167     -1.186713
  C      -3.926565     -2.942812     -0.830588
  C      -3.745952     -3.286856      0.532152
  C      -4.373035     -2.560019      1.523095
  C      -5.205036     -1.460834      1.186896
  C      -3.347668      6.320056      5.843274
  C      -3.312723      7.536573      4.905633
  C      -4.297585      7.395286      3.736603
  C      -5.753669      7.442531      4.131530
  N      -6.072569      8.076885      5.255370
  C      -7.382294      8.092258      5.621034
  N      -8.399996      7.508408      5.015375
  C      -8.097312      6.851920      3.853392
  C      -9.135074      6.183553      3.152415
  C      -8.863633      5.518657      1.977246
  C      -7.549606      5.510407      1.445073
  C      -6.523646      6.152471      2.107142
  C      -6.768242      6.819154      3.336696
  C      -6.003821      2.992625      6.969570
  C      -6.698102      4.315311      6.612285
  C      -8.225318      4.297170      6.665616
  C      -8.912218      3.616255      5.507884
  N      -8.182441      2.919226      4.646564
  C      -8.826917      2.354634      3.588717
  N     -10.115350      2.411059      3.299100
  C     -10.886810      3.124504      4.173712
  C     -12.277266      3.251447      3.922160
  C     -13.074531      3.978883      4.779832
  C     -12.519533      4.606424      5.920634
  C     -11.170115      4.497830      6.189163
  C     -10.325745      3.756784      5.324260
  H      -4.158731      1.258004      2.779316
  H      -5.054763      1.625084      4.255452
  H      -4.380589     -0.505620      5.290122
  H      -3.542340     -0.974087      3.797893
  H      -5.869229     -1.929354      3.860124
  H      -6.543530     -0.309019      4.124775
  H      -7.483267      1.370575      0.126517
  H      -4.896381     -1.612122     -2.231015
  H      -3.424170     -3.526117     -1.605054
  H      -3.109834     -4.132575      0.799953
  H      -4.233911     -2.835239      2.569100
  H      -4.391515      6.066746      6.079490
  H      -2.879441      6.587647      6.811120
  H      -2.296157      7.642577      4.496998
  H      -3.533472      8.435636      5.501084
  H      -4.116618      8.193101      2.993236
  H      -4.102130      6.435129      3.237423
  H      -7.617272      8.642397      6.538534
  H     -10.141682      6.216323      3.572524
  H      -9.664722      4.991275      1.456050
  H      -7.342859      4.987054      0.509529
  H      -5.513804      6.118221      1.701467
  H      -6.259459      2.744487      8.020457
  H      -6.418006      2.183331      6.345009
  H      -6.322446      5.089862      7.300043
  H      -6.380986      4.598651      5.595350
  H      -8.583320      3.836669      7.603798
  H      -8.578137      5.341187      6.681552
  H      -8.189175      1.781133      2.907093
  H     -12.683229      2.761320      3.035184
  H     -14.143549      4.076134      4.578478
  H     -13.163109      5.183378      6.587416
  H     -10.748349      4.992648      7.064532
  N      -4.749943      4.106453      3.676253
  H      -5.653642      4.017396      3.201153
97
Coordinates from ORCA-job orca E -6203.720691621385
  N      -3.082266      1.800151      4.501494
  Mo     -3.760309      3.538118      5.043523
  N      -4.561735      3.074071      6.835041
  C      -3.689677      2.779672      7.946217
  C      -2.407837      2.095106      7.445915
  N      -1.793738      2.847973      6.335608
  C      -0.938699      1.995257      5.470307
  C      -1.705484      1.572270      4.186649
  C      -1.099483      4.074288      6.745249
  C      -1.251740      5.035042      5.578598
  N      -2.666074      5.142613      5.287862
  H      -1.379414      2.157281      3.301198
  H      -1.512680      0.508840      3.958292
  H      -0.016619      2.532713      5.214107
  H      -0.636159      1.101644      6.040361
  H      -0.805559      6.019897      5.799329
  H      -0.722455      4.637875      4.693651
  H      -1.604256      4.489736      7.628500
  H      -0.035945      3.896107      7.005140
  H      -4.172238      2.081422      8.656674
  H      -3.440789      3.689175      8.533744
  H      -2.711338      1.119681      7.045502
  H      -1.686033      1.928255      8.268319
  C      -4.178721      1.135013      3.868155
  C      -4.371388     -0.357111      4.179066
  C      -5.725985     -0.869552      3.627680
  C      -5.891676     -0.681509      2.139211
  N      -6.703971      0.287697      1.726122
  C      -6.831619      0.476037      0.385526
  N      -6.230958     -0.181544     -0.587733
  C      -5.402563     -1.194651     -0.189600
  C      -4.733455     -1.966004     -1.175848
  C      -3.909258     -3.005952     -0.803833
  C      -3.721082     -3.324149      0.563996
  C      -4.354612     -2.587969      1.543927
  C      -5.200721     -1.504911      1.191311
  C      -3.339140      6.327578      5.852243
  C      -3.300235      7.552282      4.925647
  C      -4.292724      7.430907      3.761127
  C      -5.745847      7.478398      4.166628
  N      -6.055017      8.104874      5.297503
  C      -7.361737      8.120130      5.673205
  N      -8.385228      7.543610      5.070487
  C      -8.092948      6.895884      3.900929
  C      -9.137571      6.235805      3.202283
  C      -8.876523      5.580103      2.019561
  C      -7.566524      5.572834      1.477897
  C      -6.534029      6.206670      2.137631
  C      -6.767707      6.863759      3.374329
  C      -6.005425      3.004205      6.991154
  C      -6.704590      4.316983      6.610233
  C      -8.231731      4.289864      6.659187
  C      -8.908755      3.604299      5.498528
  N      -8.171245      2.905053      4.645698
  C      -8.805739      2.339403      3.582114
  N     -10.091000      2.397617      3.279613
  C     -10.870941      3.111218      4.146726
  C     -12.258656      3.238782      3.881262
  C     -13.064268      3.966295      4.731183
  C     -12.520490      4.592763      5.877912
  C     -11.173798      4.483547      6.159865
  C     -10.321008      3.743099      5.302776
  H      -4.202602      1.284815      2.768391
  H      -5.075042      1.633492      4.267211
  H      -4.367890     -0.495554      5.272035
  H      -3.536597     -0.946734      3.770957
  H      -5.852336     -1.934931      3.872289
  H      -6.543486     -0.318145      4.113524
  H      -7.519412      1.276840      0.088490
  H      -4.899958     -1.712254     -2.224220
  H      -3.401459     -3.596235     -1.569380
  H      -3.074105     -4.157384      0.844491
  H      -4.209709     -2.843621      2.594068
  H      -4.383784      6.077503      6.088455
  H      -2.867511      6.583667      6.821463
  H      -2.285355      7.653391      4.511558
  H      -3.509842      8.448382      5.529369
  H      -4.113865      8.239858      3.029362
  H      -4.103122      6.478544      3.245304
  H      -7.588084      8.663286      6.596970
  H     -10.140947      6.268081      3.630000
  H      -9.682393      5.058914      1.499613
  H      -7.368425      5.056583      0.536638
  H      -5.527407      6.173657      1.723860
  H      -6.245168      2.786391      8.052091
  H      -6.429219      2.177401      6.395734
  H      -6.335922      5.104517      7.286933
  H      -6.385968      4.585707      5.590051
  H      -8.591024      3.826880      7.595752
  H      -8.590825      5.331705      6.674137
  H      -8.162511      1.763631      2.907194
  H     -12.655875      2.748955      2.990204
  H     -14.131142      4.064126      4.519206
  H     -13.170491      5.169424      6.538641
  H     -10.760824      4.977874      7.039639
  N      -4.779376      4.133205      3.691321
  H      -5.674551      4.063823      3.198386
97
Coordinates from ORCA-job orca E -6203.721420591822
  N      -3.102065      1.820676      4.472540
  Mo     -3.772866      3.553225      5.039263
  N      -4.564275      3.083734      6.835325
  C      -3.684584      2.768214      7.936430
  C      -2.410110      2.085153      7.421406
  N      -1.800466      2.845232      6.313300
  C      -0.954969      1.992766      5.436706
  C      -1.726191      1.600242      4.146261
  C      -1.098307      4.066253      6.726493
  C      -1.251304      5.034610      5.565399
  N      -2.667242      5.150262      5.283067
  H      -1.402739      2.207775      3.275442
  H      -1.533036      0.543020      3.891357
  H      -0.022963      2.518586      5.191880
  H      -0.670357      1.085637      5.994001
  H      -0.800237      6.016322      5.789884
  H      -0.728166      4.640022      4.675725
  H      -1.598911      4.479985      7.613025
  H      -0.035469      3.880205      6.983102
  H      -4.165528      2.063242      8.641222
  H      -3.428374      3.669288      8.533903
  H      -2.718386      1.114589      7.012716
  H      -1.683548      1.907703      8.237409
  C      -4.205377      1.152709      3.853374
  C      -4.372142     -0.343736      4.157625
  C      -5.721435     -0.880072      3.619788
  C      -5.893633     -0.723210      2.129189
  N      -6.720191      0.226253      1.699437
  C      -6.855149      0.385323      0.355837
  N      -6.248139     -0.283457     -0.605773
  C      -5.403843     -1.276289     -0.190234
  C      -4.726411     -2.057166     -1.163026
  C      -3.886444     -3.077824     -0.773039
  C      -3.690657     -3.366530      0.600063
  C      -4.332042     -2.620097      1.567114
  C      -5.193851     -1.555932      1.195884
  C      -3.329396      6.335253      5.859760
  C      -3.287082      7.568310      4.944559
  C      -4.289784      7.468850      3.786950
  C      -5.738678      7.518599      4.206990
  N      -6.033507      8.136095      5.346530
  C      -7.335567      8.151065      5.737420
  N      -8.367187      7.582248      5.141564
  C      -8.090266      6.944739      3.962697
  C      -9.144459      6.293036      3.270704
  C      -8.898739      5.647548      2.079072
  C      -7.595490      5.643106      1.521783
  C      -6.553903      6.268956      2.174809
  C      -6.771211      6.914422      3.420433
  C      -6.006426      3.018912      7.015859
  C      -6.710796      4.319152      6.604647
  C      -8.237955      4.282928      6.647991
  C      -8.904169      3.592715      5.483816
  N      -8.158458      2.891157      4.640133
  C      -8.781963      2.324886      3.570057
  N     -10.063387      2.386214      3.252969
  C     -10.852357      3.100061      4.111835
  C     -12.236782      3.229046      3.830963
  C     -13.051352      3.956242      4.672745
  C     -12.519891      4.580605      5.826307
  C     -11.176405      4.470178      6.122974
  C     -10.314656      3.730510      5.274304
  H      -4.254560      1.313145      2.756015
  H      -5.095976      1.640835      4.278227
  H      -4.353684     -0.486408      5.249964
  H      -3.531310     -0.916980      3.738454
  H      -5.833543     -1.942426      3.884403
  H      -6.543999     -0.330397      4.098938
  H      -7.555377      1.169708      0.045203
  H      -4.899323     -1.826437     -2.215621
  H      -3.372080     -3.675746     -1.528128
  H      -3.031631     -4.185193      0.894880
  H      -4.181171     -2.853262      2.621593
  H      -4.374653      6.089163      6.097637
  H      -2.852698      6.579492      6.829486
  H      -2.274740      7.663791      4.522881
  H      -3.483378      8.461351      5.557010
  H      -4.113441      8.289155      3.067303
  H      -4.108780      6.524773      3.253476
  H      -7.549306      8.686287      6.668748
  H     -10.142532      6.323529      3.710700
  H      -9.711353      5.132442      1.563663
  H      -7.410178      5.135015      0.573599
  H      -5.552534      6.238555      1.748211
  H      -6.228581      2.838410      8.087178
  H      -6.440184      2.171744      6.456251
  H      -6.349841      5.122423      7.266802
  H      -6.389930      4.568571      5.580580
  H      -8.599062      3.817464      7.582727
  H      -8.603811      5.322341      6.661719
  H      -8.133156      1.746651      2.902267
  H     -12.624394      2.740262      2.935166
  H     -14.115692      4.055148      4.449120
  H     -13.176791      5.156603      6.480689
  H     -10.773043      4.963143      7.007912
  N      -4.810538      4.161797      3.710398
  H      -5.695095      4.117834      3.197298
97
Coordinates from ORCA-job orca E -6203.725927735966
  N      -3.135507      1.802371      4.436407
  Mo     -3.786044      3.549997      5.017487
  N      -4.567577      3.113358      6.818788
  C      -3.686373      2.784362      7.924275
  C      -2.423633      2.080920      7.417658
  N      -1.803327      2.826066      6.303373
  C      -0.973389      1.951726      5.430619
  C      -1.749258      1.564102      4.139620
  C      -1.093853      4.050186      6.710116
  C      -1.253793      5.029731      5.548196
  N      -2.671957      5.153490      5.261346
  H      -1.398323      2.162662      3.274322
  H      -1.565011      0.503167      3.890922
  H      -0.034204      2.464793      5.184409
  H      -0.703504      1.043068      5.992117
  H      -0.803688      6.010312      5.780025
  H      -0.724641      4.640432      4.659908
  H      -1.590607      4.465737      7.598611
  H      -0.034357      3.854881      6.967880
  H      -4.178583      2.094388      8.636212
  H      -3.414902      3.686511      8.514025
  H      -2.732409      1.108330      7.012212
  H      -1.702246      1.905886      8.239407
  C      -4.241813      1.117252      3.817984
  C      -4.372702     -0.377917      4.138108
  C      -5.709578     -0.952278      3.626551
  C      -5.899817     -0.821978      2.139786
  N      -6.753344      0.103891      1.711388
  C      -6.903218      0.249309      0.368755
  N      -6.288421     -0.414520     -0.591159
  C      -5.416107     -1.383844     -0.177303
  C      -4.728336     -2.153238     -1.149662
  C      -3.856852     -3.147861     -0.758609
  C      -3.640507     -3.417916      0.613760
  C      -4.292922     -2.680559      1.581016
  C      -5.187486     -1.644885      1.209492
  C      -3.320520      6.338437      5.842294
  C      -3.286845      7.583005      4.944074
  C      -4.300537      7.509795      3.797261
  C      -5.739586      7.555526      4.247954
  N      -6.000331      8.105590      5.429917
  C      -7.289592      8.106224      5.856312
  N      -8.342645      7.589678      5.252710
  C      -8.106981      7.031420      4.025142
  C      -9.189550      6.451517      3.316097
  C      -8.983356      5.887567      2.075781
  C      -7.694944      5.897590      1.489006
  C      -6.624609      6.455761      2.158144
  C      -6.799582      7.016111      3.449580
  C      -6.008365      3.075118      7.041403
  C      -6.710918      4.373411      6.625498
  C      -8.235999      4.323326      6.669153
  C      -8.871510      3.622394      5.494391
  N      -8.091522      2.940037      4.665801
  C      -8.672808      2.353592      3.582745
  N      -9.947063      2.386745      3.238412
  C     -10.774940      3.079967      4.079862
  C     -12.154885      3.170953      3.768123
  C     -13.008528      3.871803      4.594479
  C     -12.520748      4.505841      5.761575
  C     -11.181405      4.433150      6.087930
  C     -10.280514      3.722022      5.256357
  H      -4.293846      1.274400      2.720226
  H      -5.137560      1.601610      4.241234
  H      -4.333467     -0.512571      5.231002
  H      -3.524195     -0.935362      3.711108
  H      -5.786939     -2.012864      3.911728
  H      -6.539329     -0.415903      4.108791
  H      -7.620612      1.016220      0.058686
  H      -4.917092     -1.935452     -2.201823
  H      -3.332800     -3.738294     -1.512224
  H      -2.956105     -4.215257      0.907560
  H      -4.125110     -2.898761      2.635911
  H      -4.366002      6.096027      6.084805
  H      -2.837840      6.572929      6.811241
  H      -2.277373      7.688635      4.516863
  H      -3.481427      8.469406      5.565811
  H      -4.134880      8.350567      3.099593
  H      -4.132576      6.580895      3.232262
  H      -7.468141      8.582107      6.826438
  H     -10.175524      6.467658      3.782342
  H      -9.816608      5.426037      1.543477
  H      -7.545290      5.455389      0.502862
  H      -5.634896      6.442835      1.703609
  H      -6.208661      2.905136      8.117161
  H      -6.464666      2.227062      6.498132
  H      -6.351584      5.183889      7.279283
  H      -6.396578      4.616324      5.598737
  H      -8.595395      3.849823      7.601188
  H      -8.622226      5.354965      6.687000
  H      -7.994202      1.786820      2.932191
  H     -12.508273      2.674359      2.863140
  H     -14.069637      3.941297      4.348288
  H     -13.208350      5.059181      6.403058
  H     -10.812380      4.933162      6.983484
  N      -4.842123      4.152394      3.700344
  H      -5.717375      4.121155      3.173164
97
Coordinates from ORCA-job orca E -6203.725170612759
  N      -3.169334      1.817393      4.395176
  Mo     -3.783814      3.596646      4.979792
  N      -4.577779      3.194579      6.773162
  C      -3.711002      2.848652      7.899000
  C      -2.463775      2.115717      7.417189
  N      -1.811585      2.833141      6.301733
  C      -1.003656      1.924404      5.441724
  C      -1.775578      1.545861      4.143419
  C      -1.083052      4.050821      6.705410
  C      -1.225951      5.040035      5.547140
  N      -2.642370      5.194531      5.244005
  H      -1.383331      2.127259      3.285406
  H      -1.608471      0.478374      3.909298
  H      -0.050798      2.413787      5.198592
  H      -0.761749      1.014379      6.013341
  H      -0.764813      6.012595      5.790764
  H      -0.689451      4.645243      4.665914
  H      -1.581200      4.476932      7.588617
  H      -0.033420      3.831034      6.977079
  H      -4.228130      2.178471      8.611694
  H      -3.426051      3.750598      8.482976
  H      -2.779257      1.144374      7.012031
  H      -1.758850      1.936489      8.253012
  C      -4.267886      1.128902      3.759267
  C      -4.396202     -0.360362      4.096313
  C      -5.720516     -0.950051      3.584937
  C      -5.904105     -0.832049      2.099806
  N      -6.765310      0.084732      1.667420
  C      -6.909538      0.228589      0.324720
  N      -6.282910     -0.431773     -0.629567
  C      -5.402987     -1.393284     -0.212940
  C      -4.704579     -2.154668     -1.181246
  C      -3.823957     -3.140504     -0.784532
  C      -3.611891     -3.406239      0.587729
  C      -4.276413     -2.674785      1.552037
  C      -5.179497     -1.649059      1.176233
  C      -3.272339      6.386259      5.814948
  C      -3.276888      7.607539      4.890714
  C      -4.330868      7.463142      3.792707
  C      -5.744343      7.490292      4.318530
  N      -5.962272      8.095654      5.482373
  C      -7.224466      8.080421      5.978465
  N      -8.289619      7.499872      5.463272
  C      -8.102269      6.876879      4.257976
  C      -9.198311      6.219280      3.647762
  C      -9.035089      5.583365      2.434621
  C      -7.781031      5.595126      1.781619
  C      -6.696361      6.229136      2.354724
  C      -6.824885      6.868645      3.612707
  C      -6.021034      3.186946      7.018201
  C      -6.709155      4.482754      6.577134
  C      -8.234838      4.436736      6.604972
  C      -8.853794      3.713486      5.432684
  N      -8.062534      3.007237      4.635880
  C      -8.621259      2.390198      3.557275
  N      -9.886795      2.422471      3.187603
  C     -10.729770      3.142636      3.991483
  C     -12.100703      3.231562      3.646514
  C     -12.969208      3.957293      4.436619
  C     -12.504048      4.617367      5.597921
  C     -11.172374      4.546858      5.956257
  C     -10.257172      3.811684      5.163033
  H      -4.297819      1.281662      2.660465
  H      -5.182588      1.624385      4.167473
  H      -4.361227     -0.484517      5.190531
  H      -3.542127     -0.918215      3.679297
  H      -5.782671     -2.008645      3.883519
  H      -6.556974     -0.418057      4.060681
  H      -7.630081      0.989648      0.011077
  H      -4.891073     -1.938959     -2.233920
  H      -3.289623     -3.726747     -1.533739
  H      -2.920324     -4.196368      0.883278
  H      -4.111618     -2.889976      2.607969
  H      -4.314294      6.147720      6.076013
  H      -2.776403      6.638535      6.772596
  H      -2.283130      7.720264      4.428462
  H      -3.474117      8.512563      5.483393
  H      -4.224037      8.275094      3.051107
  H      -4.167771      6.513489      3.259548
  H      -7.360802      8.603999      6.930858
  H     -10.157537      6.231184      4.166366
  H      -9.876204      5.061343      1.976076
  H      -7.670221      5.092390      0.819950
  H      -5.730175      6.218362      1.850363
  H      -6.214907      3.029125      8.094746
  H      -6.493535      2.340899      6.484205
  H      -6.351708      5.306096      7.215852
  H      -6.388028      4.705044      5.548402
  H      -8.607521      3.982105      7.541823
  H      -8.624789      5.467123      6.602353
  H      -7.933865      1.792228      2.943202
  H     -12.436177      2.714012      2.746878
  H     -14.024032      4.025817      4.165932
  H     -13.203122      5.189207      6.209640
  H     -10.820377      5.067485      6.846846
  N      -4.847233      4.193884      3.666741
  H      -5.718896      4.168551      3.134085
97
Coordinates from ORCA-job orca E -6203.729144488792
  N      -3.205172      1.819661      4.401701
  Mo     -3.797697      3.610548      5.017356
  N      -4.598082      3.230558      6.798677
  C      -3.745911      2.866844      7.937471
  C      -2.511937      2.107311      7.471680
  N      -1.838018      2.817133      6.365172
  C      -1.038653      1.901848      5.500949
  C      -1.802609      1.541322      4.187770
  C      -1.107000      4.031606      6.786379
  C      -1.234272      5.040479      5.633164
  N      -2.646417      5.213771      5.312315
  H      -1.379611      2.128688      3.349462
  H      -1.639270      0.474861      3.946577
  H      -0.080808      2.386690      5.267174
  H      -0.809125      0.985368      6.067110
  H      -0.770986      6.007252      5.894816
  H      -0.684417      4.650047      4.758196
  H      -1.612924      4.451944      7.668377
  H      -0.065246      3.796728      7.070286
  H      -4.286986      2.211378      8.644716
  H      -3.450583      3.765204      8.520856
  H      -2.826360      1.138236      7.059184
  H      -1.823139      1.921198      8.319783
  C      -4.298185      1.124882      3.737695
  C      -4.413395     -0.363233      4.069342
  C      -5.732714     -0.955886      3.559188
  C      -5.928901     -0.805845      2.081450
  N      -6.796993      0.121366      1.685862
  C      -6.954999      0.305027      0.349968
  N      -6.336214     -0.327143     -0.627721
  C      -5.449523     -1.298915     -0.250696
  C      -4.760889     -2.027607     -1.248164
  C      -3.872551     -3.022415     -0.889201
  C      -3.646009     -3.327156      0.471189
  C      -4.302459     -2.626840      1.464398
  C      -5.211870     -1.593537      1.129258
  C      -3.263577      6.415115      5.862058
  C      -3.196355      7.624770      4.927448
  C      -4.171827      7.471757      3.762481
  C      -5.622442      7.535167      4.168790
  N      -5.936512      8.171979      5.293308
  C      -7.240278      8.201711      5.662197
  N      -8.266431      7.643588      5.053648
  C      -7.981722      6.988599      3.884277
  C      -9.030463      6.355611      3.177085
  C      -8.763140      5.686887      1.998944
  C      -7.450215      5.640903      1.481570
  C      -6.408317      6.252643      2.151196
  C      -6.644883      6.925953      3.373303
  C      -6.038481      3.219769      7.088006
  C      -6.764943      4.491330      6.646553
  C      -8.288601      4.389879      6.718936
  C      -8.927623      3.631121      5.575525
  N      -8.148261      2.949218      4.746223
  C      -8.727985      2.298366      3.697638
  N     -10.007901      2.279871      3.387159
  C     -10.842317      2.973011      4.222752
  C     -12.228523      3.003833      3.939118
  C     -13.089617      3.700017      4.764543
  C     -12.599662      4.385941      5.899662
  C     -11.251116      4.372081      6.197716
  C     -10.343965      3.669492      5.367921
  H      -4.315572      1.288734      2.640675
  H      -5.217045      1.613979      4.130900
  H      -4.373075     -0.496103      5.162182
  H      -3.555826     -0.911063      3.645116
  H      -5.781069     -2.019165      3.845607
  H      -6.568269     -0.437474      4.051138
  H      -7.679130      1.074043      0.066492
  H      -4.959494     -1.780859     -2.291570
  H      -3.343638     -3.585232     -1.659676
  H      -2.948767     -4.123725      0.733880
  H      -4.126349     -2.872573      2.511827
  H      -4.322269      6.204831      6.076287
  H      -2.804848      6.661579      6.839637
  H      -2.172860      7.715773      4.528447
  H      -3.417122      8.546912      5.483508
  H      -3.997932      8.262205      3.010445
  H      -3.988830      6.508368      3.260105
  H      -7.448351      8.748375      6.588455
  H     -10.036497      6.409426      3.593564
  H      -9.568489      5.182714      1.462991
  H      -7.261653      5.111427      0.546892
  H      -5.394970      6.200819      1.751249
  H      -6.198479      3.064094      8.168339
  H      -6.514118      2.365084      6.572199
  H      -6.416707      5.335419      7.263219
  H      -6.480099      4.708153      5.606312
  H      -8.611401      3.932518      7.673189
  H      -8.722865      5.401868      6.724904
  H      -8.048750      1.715174      3.060321
  H     -12.582614      2.466522      3.058641
  H     -14.157436      3.724190      4.542343
  H     -13.293460      4.932733      6.539444
  H     -10.879763      4.912562      7.068632
  N      -4.869019      4.219803      3.716587
  H      -5.733788      4.213236      3.172642
97
Coordinates from ORCA-job orca E -6203.730083822077
  N      -3.170584      1.749283      4.421438
  Mo     -3.793789      3.527770      5.024990
  N      -4.556800      3.147861      6.822272
  C      -3.680479      2.817464      7.943173
  C      -2.432150      2.090164      7.453678
  N      -1.801102      2.802635      6.324249
  C      -0.998465      1.898809      5.462002
  C      -1.776458      1.494422      4.177485
  C      -1.086991      4.032310      6.705950
  C      -1.265591      5.020010      5.553726
  N      -2.684417      5.161479      5.274317
  H      -1.392221      2.070024      3.310762
  H      -1.596987      0.426773      3.956742
  H      -0.059203      2.402116      5.195622
  H      -0.731182      0.999823      6.040300
  H      -0.814034      5.997094      5.796791
  H      -0.736041      4.636432      4.662829
  H      -1.571873      4.449440      7.600073
  H      -0.027572      3.829193      6.954047
  H      -4.191329      2.154327      8.664338
  H      -3.400489      3.728933      8.510835
  H      -2.735972      1.109175      7.064810
  H      -1.717514      1.931038      8.285118
  C      -4.248143      1.010832      3.794754
  C      -4.305710     -0.477638      4.145160
  C      -5.630153     -1.116399      3.673395
  C      -5.883198     -0.970630      2.198456
  N      -6.789470     -0.067020      1.829510
  C      -6.994415      0.110847      0.497533
  N      -6.391564     -0.503753     -0.501391
  C      -5.468010     -1.450413     -0.150645
  C      -4.791035     -2.163404     -1.170138
  C      -3.865721     -3.132848     -0.839777
  C      -3.586360     -3.430528      0.514473
  C      -4.228896     -2.747316      1.527735
  C      -5.176691     -1.738806      1.220794
  C      -3.323313      6.344506      5.858661
  C      -3.305884      7.595419      4.964199
  C      -4.326240      7.546649      3.818596
  C      -5.770053      7.597743      4.257701
  N      -6.042556      8.076730      5.467182
  C      -7.337851      8.065084      5.875366
  N      -8.388111      7.604033      5.225321
  C      -8.144695      7.128372      3.965106
  C      -9.223977      6.616091      3.204398
  C      -9.005872      6.141199      1.927725
  C      -7.711379      6.177843      1.359725
  C      -6.641594      6.668924      2.082163
  C      -6.827032      7.133358      3.408531
  C      -5.994401      3.145005      7.099525
  C      -6.692641      4.430996      6.649457
  C      -8.218549      4.357450      6.676399
  C      -8.839911      3.640883      5.499910
  N      -8.051554      2.965992      4.674887
  C      -8.620639      2.364487      3.593131
  N      -9.892053      2.387061      3.242389
  C     -10.731332      3.075669      4.075310
  C     -12.109162      3.151291      3.755613
  C     -12.975007      3.843078      4.578345
  C     -12.500034      4.482316      5.747000
  C     -11.161055      4.425122      6.080122
  C     -10.248510      3.723896      5.253856
  H      -4.281345      1.153412      2.695449
  H      -5.172336      1.471168      4.188232
  H      -4.232902     -0.595566      5.237944
  H      -3.442692     -1.002988      3.705825
  H      -5.641197     -2.180225      3.958004
  H      -6.465818     -0.623827      4.190883
  H      -7.750329      0.859671      0.236368
  H      -5.029306     -1.924045     -2.207597
  H      -3.347220     -3.681908     -1.628043
  H      -2.859371     -4.207792      0.756251
  H      -4.012114     -2.987413      2.569289
  H      -4.367147      6.105046      6.115429
  H      -2.832365      6.582326      6.823110
  H      -2.298538      7.711443      4.533408
  H      -3.498814      8.481402      5.587113
  H      -4.157534      8.399566      3.135883
  H      -4.172435      6.631328      3.228595
  H      -7.516974      8.473929      6.875861
  H     -10.215600      6.608993      3.659200
  H      -9.836066      5.732261      1.349092
  H      -7.558562      5.806180      0.344909
  H      -5.645709      6.678520      1.641698
  H      -6.164274      2.998083      8.181187
  H      -6.473277      2.294389      6.582448
  H      -6.349063      5.263130      7.284455
  H      -6.371860      4.654205      5.620119
  H      -8.577926      3.886888      7.610137
  H      -8.629845      5.379521      6.689288
  H      -7.936709      1.796972      2.950554
  H     -12.452449      2.650203      2.849046
  H     -14.035995      3.900791      4.327722
  H     -13.197822      5.027276      6.385158
  H     -10.800868      4.928436      6.977927
  N      -4.907977      4.081536      3.739204
  H      -5.789183      4.032726      3.224538
97
Coordinates from ORCA-job orca E -6203.732559555386
  N      -3.209905      1.761132      4.404616
  Mo     -3.804525      3.549528      5.035968
  N      -4.571727      3.194204      6.828452
  C      -3.702263      2.843092      7.953874
  C      -2.467032      2.095878      7.469464
  N      -1.821619      2.796937      6.340430
  C      -1.033943      1.878426      5.480564
  C      -1.811291      1.487012      4.191437
  C      -1.093911      4.022312      6.720642
  C      -1.264119      5.021168      5.571609
  N      -2.682217      5.180568      5.293436
  H      -1.400507      2.057405      3.333684
  H      -1.642906      0.417115      3.971681
  H      -0.087174      2.368644      5.215338
  H      -0.780817      0.976158      6.059943
  H      -0.803123      5.991937      5.823432
  H      -0.735680      4.638357      4.679838
  H      -1.573180      4.442183      7.616907
  H      -0.037962      3.804304      6.968889
  H      -4.229006      2.190317      8.672918
  H      -3.408120      3.750442      8.521305
  H      -2.778082      1.116890      7.080424
  H      -1.758498      1.930706      8.305421
  C      -4.277236      1.013414      3.759133
  C      -4.306798     -0.476356      4.104702
  C      -5.615893     -1.144425      3.637546
  C      -5.881397     -0.990963      2.167101
  N      -6.813019     -0.108147      1.812780
  C      -7.028431      0.079100      0.484173
  N      -6.413999     -0.508708     -0.523626
  C      -5.464292     -1.434806     -0.188347
  C      -4.773605     -2.117747     -1.218199
  C      -3.820567     -3.065358     -0.902002
  C      -3.527242     -3.369269      0.447198
  C      -4.183529     -2.714600      1.470646
  C      -5.159677     -1.729365      1.178852
  C      -3.303067      6.376870      5.861058
  C      -3.285450      7.605815      4.941014
  C      -4.298376      7.500027      3.796994
  C      -5.738622      7.551694      4.244214
  N      -6.004924      8.074135      5.436836
  C      -7.297117      8.078744      5.852498
  N      -8.350861      7.596614      5.225497
  C      -8.115235      7.071653      3.982907
  C      -9.199154      6.532760      3.249126
  C      -8.987990      6.008280      1.990346
  C      -7.696480      6.017159      1.416143
  C      -6.621014      6.531931      2.113608
  C      -6.799400      7.052362      3.419361
  C      -6.009566      3.208470      7.126653
  C      -6.705436      4.486813      6.652914
  C      -8.231464      4.418094      6.683163
  C      -8.854046      3.676574      5.523513
  N      -8.067808      2.969406      4.724305
  C      -8.635924      2.334221      3.661421
  N      -9.904967      2.356216      3.304265
  C     -10.743578      3.078789      4.109290
  C     -12.118696      3.153797      3.779768
  C     -12.984229      3.876019      4.576761
  C     -12.511029      4.546598      5.728174
  C     -11.174054      4.491169      6.070039
  C     -10.261698      3.760186      5.269836
  H      -4.292970      1.161854      2.660051
  H      -5.212048      1.465543      4.136237
  H      -4.225283     -0.596019      5.196638
  H      -3.436468     -0.984928      3.659443
  H      -5.592347     -2.210545      3.913038
  H      -6.460459     -0.680494      4.166962
  H      -7.803628      0.811116      0.235115
  H      -5.023043     -1.873562     -2.251623
  H      -3.290475     -3.591769     -1.697617
  H      -2.778015     -4.128667      0.676494
  H      -3.955429     -2.959063      2.508671
  H      -4.349152      6.153231      6.120698
  H      -2.809433      6.626933      6.820921
  H      -2.276212      7.722914      4.514644
  H      -3.496569      8.508489      5.533448
  H      -4.142376      8.325554      3.078757
  H      -4.135685      6.563256      3.242930
  H      -7.467813      8.525663      6.837980
  H     -10.187969      6.544795      3.709379
  H      -9.821402      5.580175      1.430961
  H      -7.551364      5.604734      0.416381
  H      -5.626778      6.521532      1.668539
  H      -6.165280      3.083980      8.211945
  H      -6.500460      2.350111      6.632125
  H      -6.360279      5.334134      7.266540
  H      -6.387496      4.684916      5.618456
  H      -8.592394      3.968897      7.627160
  H      -8.642636      5.440151      6.675946
  H      -7.955111      1.732148      3.047163
  H     -12.460604      2.627284      2.887520
  H     -14.043349      3.932981      4.319308
  H     -13.208570      5.114489      6.345857
  H     -10.815322      5.019016      6.953873
  N      -4.937062      4.113298      3.772824
  H      -5.818678      4.080308      3.258020
97
Coordinates from ORCA-job orca E -6203.734232059977
  N      -3.258211      1.799643      4.395842
  Mo     -3.819071      3.590528      5.060807
  N      -4.589723      3.241591      6.851252
  C      -3.722726      2.865757      7.970659
  C      -2.500089      2.106856      7.476026
  N      -1.850274      2.803495      6.347402
  C      -1.078756      1.876365      5.483063
  C      -1.861404      1.503708      4.193262
  C      -1.099643      4.016094      6.726815
  C      -1.258489      5.020857      5.583070
  N      -2.675121      5.206422      5.317226
  H      -1.437241      2.068709      3.337681
  H      -1.708200      0.432246      3.970051
  H      -0.124682      2.351959      5.216563
  H      -0.836772      0.968420      6.058532
  H      -0.776459      5.981424      5.836657
  H      -0.743686      4.633025      4.685361
  H      -1.562648      4.440408      7.629990
  H      -0.044651      3.780033      6.963727
  H      -4.257393      2.212069      8.683305
  H      -3.416715      3.764686      8.546024
  H      -2.826444      1.133298      7.085726
  H      -1.788923      1.928537      8.307254
  C      -4.312465      1.043727      3.737641
  C      -4.321523     -0.449115      4.071857
  C      -5.621982     -1.134640      3.606250
  C      -5.899223     -0.968498      2.139754
  N      -6.849611     -0.100753      1.799120
  C      -7.074522      0.094703      0.473558
  N      -6.454241     -0.471293     -0.543509
  C      -5.485737     -1.382616     -0.221518
  C      -4.787272     -2.044017     -1.260751
  C      -3.815330     -2.976371     -0.957998
  C      -3.508934     -3.286373      0.387030
  C      -4.172107     -2.652815      1.419124
  C      -5.168536     -1.683789      1.140730
  C      -3.266947      6.425270      5.863640
  C      -3.244090      7.610217      4.891268
  C      -4.261864      7.426264      3.765495
  C      -5.697515      7.514707      4.218379
  N      -5.956401      8.153855      5.354358
  C      -7.248030      8.211229      5.768632
  N      -8.306084      7.675405      5.194911
  C      -8.074603      7.016126      4.016702
  C      -9.161549      6.401102      3.349600
  C      -8.953527      5.732717      2.160642
  C      -7.661485      5.667268      1.590217
  C      -6.584148      6.256393      2.222317
  C      -6.760858      6.929500      3.456549
  C      -6.028943      3.259759      7.156257
  C      -6.737481      4.534230      6.694032
  C      -8.261801      4.444124      6.714498
  C      -8.857542      3.708644      5.539648
  N      -8.047278      3.018572      4.748273
  C      -8.588282      2.389842      3.667768
  N      -9.849930      2.404632      3.284172
  C     -10.712103      3.109560      4.081088
  C     -12.080592      3.177434      3.722613
  C     -12.969524      3.881998      4.509298
  C     -12.527369      4.542076      5.679099
  C     -11.197745      4.494118      6.049221
  C     -10.261495      3.781072      5.260056
  H      -4.311347      1.197491      2.638064
  H      -5.256749      1.482346      4.100305
  H      -4.233953     -0.574094      5.162953
  H      -3.448288     -0.945920      3.620126
  H      -5.575158     -2.203657      3.866112
  H      -6.471846     -0.695190      4.147733
  H      -7.864424      0.813900      0.235466
  H      -5.046499     -1.795750     -2.290652
  H      -3.279838     -3.485665     -1.760910
  H      -2.744375     -4.033198      0.606093
  H      -3.933775     -2.901502      2.453648
  H      -4.312601      6.227783      6.141722
  H      -2.755303      6.700198      6.806980
  H      -2.237159      7.700889      4.453373
  H      -3.451316      8.543107      5.436383
  H      -4.109888      8.190354      2.981624
  H      -4.103304      6.447637      3.286462
  H      -7.415034      8.761027      6.701116
  H     -10.149427      6.468589      3.806586
  H      -9.788927      5.245013      1.655992
  H      -7.517773      5.138704      0.646801
  H      -5.589217      6.187237      1.782981
  H      -6.172020      3.137066      8.243471
  H      -6.522793      2.398079      6.669582
  H      -6.409126      5.381193      7.317159
  H      -6.415949      4.744485      5.664165
  H      -8.625797      3.974678      7.647825
  H      -8.686184      5.460315      6.718294
  H      -7.887208      1.805830      3.057293
  H     -12.398423      2.659555      2.816657
  H     -14.023071      3.933217      4.229351
  H     -13.242892      5.096389      6.288160
  H     -10.863342      5.015224      6.946126
  N      -4.973947      4.167108      3.827662
  H      -5.862689      4.151500      3.323699
97
Coordinates from ORCA-job orca E -6203.735415963877
  N      -3.267385      1.789776      4.394479
  Mo     -3.820827      3.579667      5.073729
  N      -4.598321      3.250563      6.863049
  C      -3.734465      2.875283      7.983636
  C      -2.513982      2.111046      7.492002
  N      -1.864575      2.798446      6.357974
  C      -1.093109      1.864062      5.503249
  C      -1.869027      1.486812      4.212831
  C      -1.108997      4.010380      6.728243
  C      -1.265398      5.009558      5.581287
  N      -2.681342      5.199745      5.318446
  H      -1.434733      2.042263      3.355567
  H      -1.718010      0.413692      3.998031
  H      -0.136712      2.334461      5.235922
  H      -0.854057      0.959797      6.085889
  H      -0.778485      5.968203      5.833284
  H      -0.752855      4.618669      4.683424
  H      -1.565122      4.440102      7.632286
  H      -0.053039      3.772633      6.960164
  H      -4.272600      2.225824      8.697219
  H      -3.426579      3.775936      8.555069
  H      -2.843300      1.134772      7.111395
  H      -1.801152      1.937834      8.322809
  C      -4.296279      1.008438      3.724303
  C      -4.271215     -0.484310      4.057853
  C      -5.557471     -1.198507      3.592373
  C      -5.851842     -1.009723      2.131088
  N      -6.818311     -0.151695      1.813246
  C      -7.055460      0.065360      0.493143
  N      -6.433427     -0.470205     -0.539381
  C      -5.447723     -1.371068     -0.240984
  C      -4.745134     -2.001117     -1.297341
  C      -3.755571     -2.922273     -1.019220
  C      -3.434171     -3.252527      0.317747
  C      -4.100698     -2.649967      1.366054
  C      -5.115558     -1.692735      1.112899
  C      -3.264645      6.427511      5.857364
  C      -3.256403      7.607307      4.875578
  C      -4.276911      7.416274      3.752269
  C      -5.713761      7.484028      4.206494
  N      -5.977666      8.088051      5.360509
  C      -7.268738      8.113075      5.781431
  N      -8.320609      7.575762      5.197465
  C      -8.083229      6.953639      4.000243
  C      -9.162859      6.337306      3.321339
  C      -8.948890      5.701660      2.115901
  C      -7.658092      5.672780      1.538583
  C      -6.588731      6.265581      2.180438
  C      -6.771298      6.903559      3.432818
  C      -6.036916      3.285905      7.174526
  C      -6.739114      4.552673      6.680198
  C      -8.266047      4.484536      6.709110
  C      -8.893407      3.720013      5.569247
  N      -8.118997      2.954240      4.812661
  C      -8.695897      2.295142      3.769872
  N      -9.958246      2.342903      3.391392
  C     -10.782515      3.126410      4.153199
  C     -12.148643      3.237921      3.796248
  C     -13.000230      4.021996      4.548055
  C     -12.522064      4.720090      5.681075
  C     -11.193844      4.630661      6.048560
  C     -10.295091      3.837008      5.293475
  H      -4.273439      1.158184      2.623935
  H      -5.255852      1.424393      4.063363
  H      -4.179867     -0.606744      5.149090
  H      -3.390282     -0.963702      3.603527
  H      -5.479740     -2.270771      3.830164
  H      -6.414056     -0.793063      4.149359
  H      -7.859060      0.776008      0.274309
  H      -5.015711     -1.737953     -2.320725
  H      -3.217406     -3.407013     -1.835571
  H      -2.655513     -3.990233      0.517658
  H      -3.850803     -2.914407      2.393923
  H      -4.305263      6.234403      6.157233
  H      -2.735707      6.711410      6.788203
  H      -2.251713      7.705607      4.434373
  H      -3.469482      8.539109      5.420287
  H      -4.136054      8.184300      2.970027
  H      -4.108123      6.441848      3.268561
  H      -7.441269      8.633242      6.729781
  H     -10.149828      6.375832      3.783817
  H      -9.777948      5.210877      1.603797
  H      -7.508738      5.168986      0.582444
  H      -5.594601      6.223004      1.736487
  H      -6.168634      3.200228      8.267021
  H      -6.539840      2.412377      6.720978
  H      -6.402031      5.413775      7.278826
  H      -6.417351      4.730803      5.644655
  H      -8.631273      4.054940      7.660938
  H      -8.671142      5.508399      6.680736
  H      -8.028674      1.642615      3.194022
  H     -12.494811      2.688841      2.919368
  H     -14.052003      4.106652      4.269166
  H     -13.208247      5.336846      6.263441
  H     -10.830927      5.181993      6.915997
  N      -4.998016      4.142987      3.859463
  H      -5.892460      4.125334      3.366247
97
Coordinates from ORCA-job orca E -6203.736445545776
  N      -3.278830      1.764456      4.410350
  Mo     -3.830482      3.546823      5.113173
  N      -4.587380      3.231341      6.910857
  C      -3.711451      2.860863      8.022001
  C      -2.492230      2.102791      7.515112
  N      -1.865488      2.790715      6.368076
  C      -1.094318      1.859212      5.510674
  C      -1.877548      1.469352      4.230142
  C      -1.112069      4.008333      6.724092
  C      -1.286157      4.998940      5.574059
  N      -2.705897      5.180810      5.326748
  H      -1.451601      2.018682      3.364533
  H      -1.721305      0.396213      4.022073
  H      -0.145165      2.336620      5.230621
  H      -0.839470      0.960760      6.095707
  H      -0.799473      5.960150      5.816550
  H      -0.780911      4.606519      4.672562
  H      -1.555950      4.438935      7.633483
  H      -0.051028      3.778053      6.939686
  H      -4.238649      2.208637      8.740831
  H      -3.402047      3.763277      8.589324
  H      -2.821021      1.121966      7.146036
  H      -1.764992      1.938804      8.334986
  C      -4.282389      0.946600      3.741206
  C      -4.207250     -0.543969      4.074939
  C      -5.484799     -1.288901      3.628983
  C      -5.824097     -1.074778      2.180400
  N      -6.818253     -0.230913      1.911184
  C      -7.097321      0.012846      0.603996
  N      -6.494190     -0.484084     -0.458866
  C      -5.481227     -1.370084     -0.210404
  C      -4.796104     -1.959095     -1.301571
  C      -3.778485     -2.863617     -1.074840
  C      -3.410100     -3.217704      0.244016
  C      -4.058920     -2.655692      1.325555
  C      -5.102482     -1.716718      1.125111
  C      -3.287046      6.418911      5.847787
  C      -3.299087      7.586654      4.848105
  C      -4.329324      7.393110      3.731878
  C      -5.766102      7.487797      4.182913
  N      -6.024088      8.102557      5.332666
  C      -7.316834      8.152137      5.747441
  N      -8.375691      7.629918      5.161576
  C      -8.143880      6.999543      3.967563
  C      -9.230343      6.394195      3.288664
  C      -9.021614      5.745846      2.089212
  C      -7.729929      5.697759      1.514322
  C      -6.654862      6.282422      2.154332
  C      -6.831374      6.926446      3.405121
  C      -6.021710      3.270082      7.234252
  C      -6.723342      4.539632      6.747051
  C      -8.250455      4.463644      6.749113
  C      -8.856849      3.732603      5.575227
  N      -8.069153      2.987276      4.810849
  C      -8.626110      2.367337      3.733993
  N      -9.878368      2.437157      3.326502
  C     -10.714565      3.201555      4.094502
  C     -12.070341      3.337629      3.707674
  C     -12.934428      4.102692      4.464752
  C     -12.479572      4.756566      5.633232
  C     -11.161662      4.643130      6.030060
  C     -10.250330      3.868613      5.270219
  H      -4.252729      1.090825      2.640246
  H      -5.256425      1.328506      4.066998
  H      -4.095426     -0.665224      5.164532
  H      -3.322794     -1.000429      3.604952
  H      -5.371119     -2.363164      3.841424
  H      -6.337867     -0.919636      4.215731
  H      -7.922055      0.711130      0.425195
  H      -5.102319     -1.677986     -2.310223
  H      -3.254119     -3.316357     -1.918302
  H      -2.609274     -3.941547      0.403698
  H      -3.772393     -2.938272      2.339080
  H      -4.319796      6.228881      6.177078
  H      -2.736246      6.723124      6.759098
  H      -2.298931      7.683941      4.396479
  H      -3.508067      8.521727      5.388979
  H      -4.179553      8.148456      2.938867
  H      -4.175794      6.410774      3.259868
  H      -7.485212      8.677919      6.693524
  H     -10.218469      6.449940      3.747180
  H      -9.856177      5.262287      1.578688
  H      -7.584288      5.185649      0.561787
  H      -5.660484      6.223047      1.713665
  H      -6.142970      3.186666      8.328654
  H      -6.527550      2.396886      6.785869
  H      -6.400716      5.392427      7.365131
  H      -6.384914      4.737177      5.720281
  H      -8.629070      4.004982      7.681999
  H      -8.657975      5.486835      6.744265
  H      -7.949992      1.731204      3.150713
  H     -12.398669      2.822344      2.803670
  H     -13.978135      4.206470      4.162445
  H     -13.175308      5.358826      6.219696
  H     -10.816337      5.161180      6.924935
  N      -5.050510      4.085244      3.933233
  H      -5.957812      4.059146      3.464897
97
Coordinates from ORCA-job orca E -6203.737251374329
  N      -3.283616      1.760461      4.430168
  Mo     -3.828168      3.540226      5.142428
  N      -4.602107      3.242004      6.937942
  C      -3.733780      2.872783      8.053217
  C      -2.515328      2.108149      7.551561
  N      -1.888096      2.789841      6.401005
  C      -1.107812      1.854610      5.554474
  C      -1.879072      1.460101      4.269908
  C      -1.127359      4.003737      6.756979
  C      -1.283248      4.981477      5.596436
  N      -2.700548      5.170264      5.337935
  H      -1.445409      1.998570      3.401144
  H      -1.724672      0.385465      4.071824
  H      -0.156288      2.330523      5.280476
  H      -0.856152      0.959539      6.146029
  H      -0.789404      5.940791      5.831854
  H      -0.774469      4.575778      4.702736
  H      -1.571677      4.443996      7.661287
  H      -0.068543      3.767764      6.977645
  H      -4.265317      2.221368      8.769801
  H      -3.424018      3.774372      8.621842
  H      -2.850234      1.126608      7.189847
  H      -1.787063      1.945537      8.370423
  C      -4.256268      0.922586      3.742010
  C      -4.171347     -0.568689      4.075130
  C      -5.446883     -1.317777      3.625113
  C      -5.808615     -1.065377      2.187250
  N      -6.817697     -0.227204      1.956792
  C      -7.118550      0.051064      0.661620
  N      -6.525010     -0.406747     -0.424269
  C      -5.497793     -1.286943     -0.215706
  C      -4.821317     -1.835433     -1.333250
  C      -3.788449     -2.732195     -1.148162
  C      -3.395203     -3.118830      0.154392
  C      -4.035484     -2.597122      1.261096
  C      -5.094726     -1.667560      1.103209
  C      -3.270711      6.426558      5.827945
  C      -3.284040      7.561873      4.792784
  C      -4.313081      7.335489      3.682987
  C      -5.751626      7.439378      4.123875
  N      -6.017791      8.069736      5.263499
  C      -7.314118      8.125523      5.666360
  N      -8.369147      7.597481      5.077706
  C      -8.126809      6.949085      3.895134
  C      -9.207467      6.336560      3.212832
  C      -8.987303      5.665928      2.027806
  C      -7.689199      5.603620      1.468437
  C      -6.620573      6.199396      2.108739
  C      -6.809830      6.865611      3.346480
  C      -6.037040      3.295795      7.254321
  C      -6.736392      4.567275      6.767354
  C      -8.264100      4.491698      6.774693
  C      -8.878583      3.745456      5.614635
  N      -8.098343      2.977206      4.864274
  C      -8.664038      2.339621      3.802792
  N      -9.916726      2.410441      3.396153
  C     -10.744609      3.196669      4.151120
  C     -12.099762      3.337328      3.763604
  C     -12.956042      4.124999      4.506286
  C     -12.493891      4.796783      5.661664
  C     -11.176284      4.679955      6.058463
  C     -10.272017      3.884690      5.311348
  H      -4.193923      1.060154      2.641288
  H      -5.248572      1.282237      4.035422
  H      -4.063186     -0.691609      5.165019
  H      -3.285702     -1.022401      3.605588
  H      -5.319520     -2.396404      3.804220
  H      -6.296723     -0.974895      4.231927
  H      -7.954544      0.743741      0.514789
  H      -5.146148     -1.529518     -2.328862
  H      -3.271366     -3.153135     -2.012397
  H      -2.582351     -3.835618      0.282130
  H      -3.729597     -2.904367      2.261795
  H      -4.299373      6.252834      6.178290
  H      -2.702616      6.756288      6.719283
  H      -2.283981      7.644444      4.337993
  H      -3.491770      8.510416      5.310362
  H      -4.161189      8.065591      2.867163
  H      -4.156537      6.339127      3.241895
  H      -7.492077      8.664774      6.603073
  H     -10.200924      6.404039      3.657808
  H      -9.817726      5.174334      1.518286
  H      -7.533098      5.073667      0.527338
  H      -5.621828      6.131099      1.679428
  H      -6.155625      3.221109      8.350189
  H      -6.547756      2.421780      6.814319
  H      -6.414047      5.418538      7.387774
  H      -6.397381      4.767097      5.741237
  H      -8.637164      4.041582      7.713981
  H      -8.668620      5.515630      6.760877
  H      -7.991323      1.695695      3.224157
  H     -12.433926      2.807332      2.870247
  H     -13.999036      4.232594      4.202701
  H     -13.183219      5.416595      6.237347
  H     -10.825430      5.212995      6.942168
  N      -5.061816      4.064633      3.972685
  H      -5.978293      4.036061      3.521719
97
Coordinates from ORCA-job orca E -6203.737785434540
  N      -3.276369      1.745026      4.454649
  Mo     -3.820156      3.522715      5.171865
  N      -4.613372      3.245820      6.962878
  C      -3.756161      2.882612      8.088487
  C      -2.535982      2.110854      7.600229
  N      -1.905756      2.785767      6.446340
  C      -1.111763      1.846897      5.614073
  C      -1.865565      1.443733      4.323038
  C      -1.144813      4.001813      6.804408
  C      -1.281110      4.966428      5.629530
  N      -2.696396      5.155366      5.350518
  H      -1.419921      1.972264      3.454589
  H      -1.709553      0.367290      4.137450
  H      -0.158866      2.325133      5.349583
  H      -0.863885      0.956642      6.214172
  H      -0.787587      5.927226      5.858331
  H      -0.760707      4.547472      4.748778
  H      -1.599947      4.451952      7.698068
  H      -0.090392      3.762795      7.041029
  H      -4.294528      2.235077      8.803788
  H      -3.448281      3.785400      8.656234
  H      -2.871155      1.126928      7.244885
  H      -1.810321      1.954028      8.422112
  C      -4.218629      0.894347      3.739760
  C      -4.133557     -0.597686      4.075083
  C      -5.409354     -1.343636      3.618458
  C      -5.792621     -1.051075      2.193523
  N      -6.811548     -0.213670      2.004317
  C      -7.132340      0.104562      0.723466
  N      -6.550535     -0.313518     -0.384792
  C      -5.513979     -1.192158     -0.219012
  C      -4.849197     -1.698503     -1.362611
  C      -3.806110     -2.592026     -1.220967
  C      -3.391642     -3.016820      0.062597
  C      -4.020961     -2.536666      1.194476
  C      -5.089569     -1.611909      1.081325
  C      -3.262290      6.430106      5.796737
  C      -3.274581      7.522784      4.718426
  C      -4.304678      7.250566      3.621820
  C      -5.741054      7.383266      4.059517
  N      -6.001041      8.052802      5.178411
  C      -7.297020      8.139108      5.575196
  N      -8.358674      7.610334      4.998915
  C      -8.122640      6.921473      3.838094
  C      -9.210271      6.308549      3.168517
  C      -8.995754      5.596742      2.006292
  C      -7.696112      5.491052      1.458122
  C      -6.619875      6.087199      2.085763
  C      -6.804657      6.798269      3.298818
  C      -6.049650      3.313293      7.268030
  C      -6.737650      4.590153      6.777953
  C      -8.266042      4.522206      6.786644
  C      -8.886809      3.765242      5.636670
  N      -8.110194      2.986763      4.892662
  C      -8.679682      2.336850      3.841105
  N      -9.935252      2.398349      3.442036
  C     -10.759333      3.196517      4.188821
  C     -12.115999      3.331629      3.805479
  C     -12.968383      4.132708      4.538629
  C     -12.500247      4.823371      5.680194
  C     -11.180800      4.712249      6.072724
  C     -10.280476      3.903510      5.335356
  H      -4.118239      1.025512      2.641001
  H      -5.229355      1.237578      3.994092
  H      -4.032088     -0.722313      5.165360
  H      -3.247232     -1.053660      3.609101
  H      -5.271873     -2.426172      3.763341
  H      -6.253850     -1.024701      4.245204
  H      -7.975086      0.795360      0.610489
  H      -5.190372     -1.363340     -2.343195
  H      -3.297963     -2.980347     -2.105477
  H      -2.571217     -3.730199      0.156309
  H      -3.699190     -2.873457      2.180636
  H      -4.289639      6.274353      6.158973
  H      -2.685662      6.791396      6.670000
  H      -2.274239      7.586546      4.261091
  H      -3.482157      8.490168      5.200146
  H      -4.148702      7.938246      2.770748
  H      -4.155093      6.232006      3.230654
  H      -7.469870      8.708220      6.495133
  H     -10.204952      6.408521      3.604642
  H      -9.832492      5.104672      1.507893
  H      -7.544372      4.927910      0.535794
  H      -5.620240      5.988440      1.664184
  H      -6.176052      3.239609      8.363174
  H      -6.564195      2.443671      6.824649
  H      -6.411754      5.438610      7.400502
  H      -6.395731      4.790188      5.752672
  H      -8.637092      4.081278      7.731154
  H      -8.665652      5.547463      6.764524
  H      -8.009976      1.682194      3.271444
  H     -12.454529      2.787149      2.922591
  H     -14.012485      4.236520      4.237717
  H     -13.186392      5.452972      6.248960
  H     -10.825964      5.258830      6.946498
  N      -5.062578      4.030077      4.003389
  H      -5.987562      3.995460      3.569732
97
Coordinates from ORCA-job orca E -6203.738215735561
  N      -3.283544      1.739760      4.479351
  Mo     -3.826047      3.510643      5.211259
  N      -4.628638      3.245455      7.002330
  C      -3.777440      2.879144      8.132143
  C      -2.557603      2.105420      7.647915
  N      -1.929986      2.779629      6.490424
  C      -1.127720      1.838792      5.665245
  C      -1.866898      1.441523      4.365839
  C      -1.166946      3.996289      6.851583
  C      -1.284383      4.950251      5.665182
  N      -2.697368      5.139849      5.366784
  H      -1.413301      1.972723      3.503754
  H      -1.708559      0.365405      4.179469
  H      -0.169622      2.314892      5.416260
  H      -0.892756      0.946308      6.266554
  H      -0.791931      5.912624      5.887480
  H      -0.754139      4.518908      4.796481
  H      -1.634555      4.455746      7.733663
  H      -0.118440      3.751350      7.106237
  H      -4.319527      2.230692      8.844151
  H      -3.469569      3.779064      8.704505
  H      -2.892975      1.121094      7.293389
  H      -1.830388      1.950429      8.468273
  C      -4.203189      0.889751      3.739390
  C      -4.120991     -0.605858      4.066599
  C      -5.396987     -1.344608      3.598473
  C      -5.790984     -1.020441      2.183310
  N      -6.817324     -0.185460      2.021599
  C      -7.147987      0.163452      0.751371
  N      -6.568678     -0.221096     -0.370431
  C      -5.524394     -1.095676     -0.233339
  C      -4.861264     -1.565534     -1.392734
  C      -3.809639     -2.453907     -1.279656
  C      -3.385895     -2.908999     -0.010114
  C      -4.014001     -2.464455      1.137253
  C      -5.090214     -1.546073      1.053667
  C      -3.257275      6.434740      5.762789
  C      -3.259297      7.485272      4.643339
  C      -4.281683      7.172043      3.550934
  C      -5.719284      7.323470      3.976387
  N      -5.982629      8.021661      5.077201
  C      -7.279767      8.122639      5.464608
  N      -8.341309      7.587081      4.894164
  C      -8.102614      6.868798      3.752102
  C      -9.189419      6.248065      3.089832
  C      -8.971400      5.506978      1.946248
  C      -7.668719      5.375489      1.412576
  C      -6.591830      5.977013      2.034743
  C      -6.781003      6.722259      3.226021
  C      -6.064187      3.330450      7.305393
  C      -6.736271      4.613172      6.807689
  C      -8.265181      4.557632      6.817768
  C      -8.890565      3.791654      5.676368
  N      -8.115708      3.006760      4.937374
  C      -8.688599      2.337758      3.899877
  N      -9.947511      2.387125      3.509669
  C     -10.770294      3.193308      4.249607
  C     -12.130563      3.314199      3.875395
  C     -12.981786      4.122785      4.602101
  C     -12.508350      4.834883      5.727977
  C     -11.185214      4.737146      6.111992
  C     -10.286218      3.920949      5.381327
  H      -4.075229      1.022737      2.643673
  H      -5.225448      1.217791      3.967690
  H      -4.025500     -0.738990      5.156211
  H      -3.233549     -1.061520      3.601909
  H      -5.253368     -2.429923      3.714987
  H      -6.238628     -1.044832      4.238169
  H      -7.996160      0.850695      0.660837
  H      -5.209786     -1.207213     -2.362418
  H      -3.302364     -2.813928     -2.176471
  H      -2.559017     -3.617484      0.061075
  H      -3.685431     -2.824608      2.112861
  H      -4.286640      6.298888      6.126877
  H      -2.679996      6.824990      6.622744
  H      -2.254974      7.530811      4.192827
  H      -3.469912      8.470231      5.086652
  H      -4.118215      7.823977      2.673729
  H      -4.132633      6.137368      3.203322
  H      -7.454724      8.713645      6.370308
  H     -10.186546      6.365734      3.515983
  H      -9.808295      5.010436      1.452802
  H      -7.514506      4.787864      0.506129
  H      -5.589649      5.860246      1.623751
  H      -6.195271      3.264190      8.400230
  H      -6.588975      2.465372      6.864474
  H      -6.403047      5.459960      7.428864
  H      -6.392146      4.807904      5.782479
  H      -8.635598      4.126301      7.767053
  H      -8.659153      5.584823      6.787798
  H      -8.017673      1.681511      3.332843
  H     -12.472941      2.753233      3.004460
  H     -14.028727      4.215963      4.307857
  H     -13.193373      5.469964      6.291926
  H     -10.826910      5.299154      6.974503
  N      -5.084054      4.008771      4.054653
  H      -6.016639      3.979854      3.636795
97
Coordinates from ORCA-job orca E -6203.738580787077
  N      -3.277948      1.726666      4.508689
  Mo     -3.829120      3.491235      5.246048
  N      -4.640307      3.235806      7.036408
  C      -3.795825      2.874477      8.173104
  C      -2.571176      2.103458      7.698032
  N      -1.946043      2.775216      6.536116
  C      -1.133821      1.832206      5.719850
  C      -1.856569      1.435000      4.412536
  C      -1.188395      3.998099      6.895710
  C      -1.292270      4.940511      5.697327
  N      -2.703270      5.123314      5.377531
  H      -1.396431      1.969213      3.556234
  H      -1.693187      0.359187      4.227643
  H      -0.172208      2.308002      5.484243
  H      -0.909572      0.939706      6.324642
  H      -0.807783      5.907653      5.914383
  H      -0.748481      4.500676      4.841226
  H      -1.672501      4.466539      7.763993
  H      -0.145334      3.753748      7.170878
  H      -4.340773      2.226088      8.883239
  H      -3.493858      3.775681      8.746791
  H      -2.899563      1.115562      7.346581
  H      -1.843858      1.957601      8.519573
  C      -4.179529      0.886609      3.739889
  C      -4.112262     -0.613201      4.059477
  C      -5.390866     -1.335797      3.574438
  C      -5.785004     -0.976624      2.168189
  N      -6.804463     -0.129004      2.028690
  C      -7.132439      0.255516      0.768246
  N      -6.555971     -0.104257     -0.363277
  C      -5.518986     -0.990906     -0.249809
  C      -4.859176     -1.434897     -1.420737
  C      -3.814199     -2.334365     -1.330676
  C      -3.394875     -2.825796     -0.073790
  C      -4.020144     -2.406842      1.085012
  C      -5.089056     -1.478269      1.025455
  C      -3.262673      6.433500      5.722721
  C      -3.248161      7.448081      4.570238
  C      -4.258991      7.102383      3.476860
  C      -5.698721      7.269343      3.889126
  N      -5.966043      8.000466      4.967797
  C      -7.264258      8.117325      5.345143
  N      -8.324794      7.569483      4.784923
  C      -8.083240      6.816482      3.665994
  C      -9.168421      6.179166      3.017975
  C      -8.946458      5.402436      1.898494
  C      -7.641780      5.249101      1.376950
  C      -6.565438      5.865940      1.985958
  C      -6.758501      6.649640      3.151278
  C      -6.076866      3.329983      7.334648
  C      -6.737096      4.620764      6.839369
  C      -8.266938      4.579878      6.849492
  C      -8.900489      3.812663      5.713089
  N      -8.131248      3.027249      4.969100
  C      -8.712120      2.349211      3.941894
  N      -9.976149      2.388767      3.568146
  C     -10.793370      3.199067      4.309721
  C     -12.158283      3.310821      3.950893
  C     -13.003814      4.123989      4.679508
  C     -12.519285      4.850355      5.791246
  C     -11.191271      4.760988      6.160734
  C     -10.298543      3.939035      5.429111
  H      -4.021515      1.022126      2.648305
  H      -5.210404      1.210630      3.939812
  H      -4.028128     -0.754250      5.148886
  H      -3.224445     -1.074215      3.600416
  H      -5.250522     -2.424256      3.664454
  H      -6.230355     -1.048347      4.222450
  H      -7.974346      0.952410      0.696074
  H      -5.204260     -1.048418     -2.380719
  H      -3.309073     -2.674279     -2.236448
  H      -2.573360     -3.542083     -0.021167
  H      -3.695184     -2.794989      2.050983
  H      -4.296906      6.313985      6.077509
  H      -2.694292      6.848831      6.576514
  H      -2.237733      7.479565      4.132329
  H      -3.464194      8.446709      4.978682
  H      -4.085961      7.724608      2.580430
  H      -4.110602      6.056073      3.164548
  H      -7.440867      8.734158      6.233190
  H     -10.167101      6.311530      3.436144
  H      -9.782406      4.894305      1.415364
  H      -7.484958      4.631469      0.491133
  H      -5.560982      5.731332      1.585919
  H      -6.216545      3.258049      8.427839
  H      -6.606912      2.472742      6.884654
  H      -6.395561      5.462599      7.462993
  H      -6.392233      4.815744      5.815246
  H      -8.639318      4.156962      7.801857
  H      -8.653665      5.609898      6.815068
  H      -8.044506      1.691160      3.372792
  H     -12.508972      2.739512      3.090112
  H     -14.054636      4.209894      4.397323
  H     -13.199660      5.489384      6.356309
  H     -10.824630      5.332911      7.013212
  N      -5.096559      3.973485      4.090600
  H      -6.036628      3.941170      3.689611
97
Coordinates from ORCA-job orca E -6203.738942085967
  N      -3.289398      1.727266      4.535992
  Mo     -3.843241      3.484247      5.286456
  N      -4.653897      3.236875      7.079435
  C      -3.812900      2.874226      8.218612
  C      -2.587378      2.105247      7.745548
  N      -1.966237      2.771332      6.576265
  C      -1.155465      1.821075      5.764516
  C      -1.866304      1.438734      4.448131
  C      -1.206537      3.996097      6.926616
  C      -1.297301      4.926667      5.718349
  N      -2.705814      5.109528      5.385800
  H      -1.400628      1.984114      3.602050
  H      -1.701735      0.364594      4.253196
  H      -0.184164      2.284949      5.544740
  H      -0.954219      0.922694      6.367920
  H      -0.815902      5.895951      5.930954
  H      -0.746433      4.478495      4.870860
  H      -1.701552      4.477081      7.782018
  H      -0.169223      3.748084      7.218626
  H      -4.360119      2.225670      8.926846
  H      -3.513468      3.775011      8.794679
  H      -2.912307      1.114772      7.398087
  H      -1.856548      1.966382      8.564889
  C      -4.180042      0.908466      3.738066
  C      -4.125996     -0.596874      4.042493
  C      -5.405284     -1.306633      3.540664
  C      -5.791440     -0.925653      2.138741
  N      -6.802065     -0.065879      2.007515
  C      -7.119572      0.341185      0.751623
  N      -6.541057     -0.006971     -0.382513
  C      -5.514308     -0.906739     -0.278356
  C      -4.853437     -1.339784     -1.452563
  C      -3.818237     -2.251690     -1.371000
  C      -3.410318     -2.766258     -0.119932
  C      -4.036896     -2.358442      1.042287
  C      -5.096033     -1.417928      0.991775
  C      -3.255807      6.435199      5.683545
  C      -3.224560      7.418325      4.504229
  C      -4.230592      7.052526      3.411976
  C      -5.671846      7.224518      3.820183
  N      -5.941306      7.980070      4.881504
  C      -7.239466      8.101968      5.256949
  N      -8.298464      7.537997      4.710311
  C      -8.055641      6.759738      3.609210
  C      -9.139096      6.103046      2.978024
  C      -8.915069      5.300718      1.876772
  C      -7.610517      5.138924      1.358259
  C      -6.535582      5.774412      1.951029
  C      -6.730191      6.585818      3.096867
  C      -6.089896      3.346348      7.377268
  C      -6.736578      4.638749      6.867006
  C      -8.266589      4.612323      6.871735
  C      -8.899968      3.829457      5.746061
  N      -8.129057      3.040727      5.007607
  C      -8.710288      2.342147      3.994406
  N      -9.977672      2.363050      3.631216
  C     -10.796797      3.179233      4.364280
  C     -12.165352      3.271915      4.014498
  C     -13.012599      4.090712      4.735027
  C     -12.526031      4.842260      5.828786
  C     -11.194426      4.771068      6.189908
  C     -10.300304      3.942983      5.467108
  H      -3.998263      1.053625      2.651296
  H      -5.211765      1.233986      3.919113
  H      -4.050883     -0.748247      5.131101
  H      -3.236383     -1.059006      3.587576
  H      -5.269297     -2.396900      3.615150
  H      -6.245880     -1.026060      4.190221
  H      -7.953885      1.047856      0.686328
  H      -5.189505     -0.935287     -2.408288
  H      -3.312095     -2.583048     -2.279374
  H      -2.596478     -3.491777     -0.074568
  H      -3.720815     -2.764436      2.003807
  H      -4.294769      6.334532      6.029120
  H      -2.694520      6.870592      6.531862
  H      -2.210193      7.435537      4.074576
  H      -3.440140      8.428161      4.883689
  H      -4.054475      7.658761      2.505592
  H      -4.082009      6.001191      3.117093
  H      -7.416566      8.739486      6.130169
  H     -10.137717      6.241224      3.394206
  H      -9.749487      4.778927      1.405680
  H      -7.452514      4.499955      0.487839
  H      -5.530713      5.632989      1.554378
  H      -6.234343      3.284456      8.470195
  H      -6.628029      2.491690      6.931674
  H      -6.387725      5.484705      7.481066
  H      -6.388719      4.818100      5.841412
  H      -8.647229      4.210409      7.829959
  H      -8.646652      5.644341      6.817624
  H      -8.039580      1.683786      3.429082
  H     -12.517557      2.681882      3.167085
  H     -14.066477      4.161447      4.460131
  H     -13.207675      5.486122      6.386807
  H     -10.826273      5.361543      7.029000
  N      -5.125408      3.958278      4.143055
  H      -6.072468      3.935387      3.757909
97
Coordinates from ORCA-job orca E -6203.739298306160
  N      -3.264423      1.703660      4.569641
  Mo     -3.836297      3.459632      5.307493
  N      -4.656227      3.223786      7.096848
  C      -3.824623      2.878235      8.247321
  C      -2.590065      2.112917      7.792646
  N      -1.965514      2.765985      6.617722
  C      -1.148462      1.807376      5.821361
  C      -1.841544      1.418374      4.498040
  C      -1.216041      4.000411      6.954216
  C      -1.299166      4.917359      5.735487
  N      -2.705387      5.090846      5.385300
  H      -1.367720      1.962697      3.655352
  H      -1.672854      0.343648      4.309029
  H      -0.172309      2.265489      5.610637
  H      -0.960134      0.912256      6.433437
  H      -0.827942      5.891840      5.947087
  H      -0.734982      4.466599      4.897890
  H      -1.725141      4.491698      7.795834
  H      -0.181547      3.761238      7.263111
  H      -4.375505      2.234387      8.956897
  H      -3.537031      3.787297      8.816620
  H      -2.903446      1.114834      7.456897
  H      -1.863234      1.992613      8.618474
  C      -4.143467      0.905260      3.738984
  C      -4.117314     -0.603043      4.037456
  C      -5.401233     -1.291646      3.517853
  C      -5.773984     -0.881727      2.121061
  N      -6.764339      0.002632      1.999515
  C      -7.065575      0.437792      0.749270
  N      -6.489799      0.095473     -0.387961
  C      -5.485317     -0.830334     -0.294565
  C      -4.829648     -1.260334     -1.472890
  C      -3.816252     -2.197188     -1.401570
  C      -3.424946     -2.740040     -0.157116
  C      -4.046684     -2.336159      1.008996
  C      -5.084731     -1.371430      0.969046
  C      -3.260048      6.422149      5.642995
  C      -3.224016      7.378140      4.441987
  C      -4.233766      6.996386      3.357657
  C      -5.674227      7.186978      3.765415
  N      -5.934923      7.969614      4.809079
  C      -7.230963      8.110212      5.185956
  N      -8.295469      7.540566      4.656610
  C      -8.062032      6.735507      3.572823
  C      -9.152474      6.071455      2.961070
  C      -8.938213      5.242951      1.877307
  C      -7.636898      5.060549      1.357366
  C      -6.555443      5.702353      1.931263
  C      -6.739654      6.541137      3.059259
  C      -6.095839      3.334722      7.380523
  C      -6.734432      4.635230      6.879309
  C      -8.264647      4.623834      6.877519
  C      -8.906586      3.844438      5.753862
  N      -8.143317      3.060925      5.002058
  C      -8.736291      2.364162      3.994178
  N     -10.008581      2.381731      3.648871
  C     -10.819727      3.194697      4.394014
  C     -12.193084      3.284946      4.062724
  C     -13.032043      4.101791      4.795111
  C     -12.532379      4.853904      5.882436
  C     -11.195957      4.784425      6.226188
  C     -10.310358      3.957913      5.491305
  H      -3.928188      1.053858      2.658689
  H      -5.176161      1.248053      3.890435
  H      -4.058266     -0.757591      5.126641
  H      -3.228322     -1.076880      3.593434
  H      -5.279329     -2.384380      3.577202
  H      -6.241744     -1.010735      4.167518
  H      -7.882808      1.164974      0.692352
  H      -5.152068     -0.833378     -2.423551
  H      -3.314249     -2.526139     -2.313134
  H      -2.627868     -3.484426     -0.120422
  H      -3.743305     -2.763756      1.965248
  H      -4.302221      6.328240      5.980178
  H      -2.709281      6.879828      6.486603
  H      -2.209469      7.384675      4.012295
  H      -3.437504      8.396614      4.798552
  H      -4.055082      7.584233      2.439958
  H      -4.093727      5.939164      3.080585
  H      -7.399851      8.771044      6.043272
  H     -10.148310      6.225085      3.378218
  H      -9.777811      4.715923      1.421461
  H      -7.486674      4.400525      0.501258
  H      -5.553078      5.544860      1.534511
  H      -6.253317      3.256832      8.470640
  H      -6.631131      2.488802      6.916006
  H      -6.379670      5.475358      7.497987
  H      -6.383257      4.816956      5.855596
  H      -8.655639      4.234590      7.836805
  H      -8.633665      5.659861      6.815545
  H      -8.069989      1.714831      3.413378
  H     -12.555544      2.695370      3.219320
  H     -14.089704      4.170535      4.534527
  H     -13.207579      5.497118      6.449006
  H     -10.817197      5.375567      7.060118
  N      -5.113559      3.907484      4.146741
  H      -6.065819      3.868092      3.775439
97
Coordinates from ORCA-job orca E -6203.739631413046
  N      -3.263181      1.695140      4.601843
  Mo     -3.844470      3.448198      5.341437
  N      -4.662138      3.225985      7.131605
  C      -3.832953      2.889441      8.285846
  C      -2.596924      2.122871      7.838238
  N      -1.972641      2.760132      6.654744
  C      -1.160261      1.790213      5.868299
  C      -1.841581      1.411572      4.536665
  C      -1.223700      3.997489      6.972091
  C      -1.300341      4.900213      5.745018
  N      -2.704430      5.073663      5.388971
  H      -1.362001      1.963635      3.701488
  H      -1.669817      0.338753      4.339948
  H      -0.173155      2.230506      5.669641
  H      -0.995796      0.892016      6.482323
  H      -0.829235      5.875213      5.955574
  H      -0.732419      4.445669      4.911860
  H      -1.735235      4.501153      7.805299
  H      -0.189633      3.763375      7.287402
  H      -4.385060      2.250121      8.998350
  H      -3.548991      3.803836      8.848533
  H      -2.908244      1.119563      7.517181
  H      -1.869078      2.015516      8.665169
  C      -4.130861      0.915838      3.739575
  C      -4.121272     -0.595692      4.021780
  C      -5.406537     -1.272425      3.488092
  C      -5.770194     -0.842626      2.094992
  N      -6.754282      0.049887      1.979420
  C      -7.048063      0.499911      0.732799
  N      -6.471442      0.165628     -0.406376
  C      -5.473830     -0.768357     -0.319269
  C      -4.818221     -1.192019     -1.500308
  C      -3.811688     -2.136308     -1.435719
  C      -3.426294     -2.693429     -0.195350
  C      -4.048013     -2.296562      0.972953
  C      -5.080230     -1.324986      0.939626
  C      -3.254408      6.412689      5.609530
  C      -3.217954      7.337325      4.384692
  C      -4.236672      6.940541      3.313487
  C      -5.676196      7.142101      3.721661
  N      -5.932395      7.942388      4.752573
  C      -7.227345      8.087215      5.133498
  N      -8.292898      7.504309      4.620540
  C      -8.063101      6.683178      3.548349
  C      -9.155818      6.007872      2.951925
  C      -8.946265      5.164490      1.879218
  C      -7.647175      4.977827      1.353955
  C      -6.564531      5.630134      1.912638
  C      -6.743806      6.483791      3.030829
  C      -6.101937      3.349672      7.410476
  C      -6.729640      4.652007      6.901809
  C      -8.258979      4.652259      6.886399
  C      -8.900158      3.863371      5.768834
  N      -8.137398      3.078160      5.017662
  C      -8.733275      2.377261      4.014061
  N     -10.007944      2.385850      3.677089
  C     -10.817731      3.200780      4.421569
  C     -12.192792      3.286446      4.095432
  C     -13.029925      4.107646      4.825011
  C     -12.527135      4.868595      5.904679
  C     -11.189120      4.803554      6.243494
  C     -10.305465      3.972890      5.510966
  H      -3.889405      1.076533      2.666431
  H      -5.158416      1.271647      3.873186
  H      -4.071813     -0.758472      5.110377
  H      -3.231734     -1.072001      3.581886
  H      -5.291707     -2.366198      3.536737
  H      -6.248638     -0.994439      4.137083
  H      -7.860476      1.233023      0.680923
  H      -5.135319     -0.753865     -2.447740
  H      -3.310182     -2.460284     -2.349398
  H      -2.634056     -3.443251     -0.164135
  H      -3.748818     -2.734818      1.925770
  H      -4.297516      6.329920      5.948067
  H      -2.704867      6.892581      6.441669
  H      -2.206541      7.327462      3.947870
  H      -3.422341      8.365614      4.718247
  H      -4.060735      7.515243      2.386731
  H      -4.101360      5.879829      3.049202
  H      -7.393241      8.761918      5.980426
  H     -10.149848      6.166354      3.371657
  H      -9.787064      4.628166      1.436628
  H      -7.499969      4.306404      0.506151
  H      -5.564467      5.470388      1.511231
  H      -6.260930      3.277651      8.500982
  H      -6.641367      2.505239      6.948712
  H      -6.373110      5.493620      7.517279
  H      -6.369898      4.824730      5.879305
  H      -8.666370      4.284845      7.847394
  H      -8.616543      5.691280      6.803358
  H      -8.068331      1.725839      3.433745
  H     -12.557964      2.690471      3.257643
  H     -14.088799      4.172806      4.568204
  H     -13.201053      5.515180      6.469011
  H     -10.807593      5.401795      7.071113
  N      -5.127345      3.877489      4.182678
  H      -6.085546      3.836147      3.826175
97
Coordinates from ORCA-job orca E -6203.739913053471
  N      -3.257509      1.674012      4.637905
  Mo     -3.845042      3.430518      5.367961
  N      -4.671065      3.237371      7.154655
  C      -3.850149      2.920388      8.319684
  C      -2.614298      2.140988      7.891916
  N      -1.983181      2.751660      6.698688
  C      -1.172537      1.765125      5.931901
  C      -1.836226      1.387890      4.590945
  C      -1.232882      3.992210      6.996329
  C      -1.298565      4.877438      5.756764
  N      -2.699861      5.052237      5.389057
  H      -1.344620      1.938275      3.761073
  H      -1.662415      0.314885      4.396751
  H      -0.174498      2.186745      5.746805
  H      -1.033229      0.868559      6.554140
  H      -0.824915      5.852315      5.963245
  H      -0.725232      4.414156      4.932206
  H      -1.745119      4.510981      7.819692
  H      -0.199410      3.763220      7.318461
  H      -4.408119      2.294794      9.039680
  H      -3.567148      3.844143      8.867046
  H      -2.928094      1.131810      7.593034
  H      -1.890761      2.049106      8.724653
  C      -4.107537      0.909471      3.739582
  C      -4.128762     -0.603216      4.010222
  C      -5.419133     -1.254307      3.454948
  C      -5.765860     -0.794218      2.066778
  N      -6.733482      0.117737      1.960915
  C      -7.011196      0.595015      0.720870
  N      -6.434073      0.270330     -0.420866
  C      -5.453157     -0.682221     -0.343815
  C      -4.798063     -1.097097     -1.528437
  C      -3.807708     -2.058800     -1.474616
  C      -3.437887     -2.642666     -0.241564
  C      -4.059660     -2.255294      0.929809
  C      -5.076011     -1.266944      0.907175
  C      -3.244396      6.398715      5.572862
  C      -3.202287      7.289210      4.323659
  C      -4.230593      6.877525      3.268205
  C      -5.666110      7.103882      3.674877
  N      -5.911980      7.929264      4.688254
  C      -7.204794      8.091755      5.070117
  N      -8.276283      7.504831      4.573849
  C      -8.056045      6.660071      3.518270
  C      -9.156427      5.983674      2.936937
  C      -8.957156      5.116506      1.881807
  C      -7.660368      4.905730      1.358807
  C      -6.571019      5.559156      1.902121
  C      -6.740463      6.438195      3.002334
  C      -6.111926      3.378356      7.418877
  C      -6.724340      4.680213      6.891080
  C      -8.252634      4.693676      6.867723
  C      -8.899641      3.878917      5.772306
  N      -8.140225      3.085760      5.025493
  C      -8.745538      2.357492      4.047264
  N     -10.025884      2.343297      3.732632
  C     -10.831711      3.166986      4.471828
  C     -12.212825      3.231034      4.166885
  C     -13.046088      4.062385      4.889516
  C     -12.533343      4.854812      5.941425
  C     -11.189304      4.810881      6.259533
  C     -10.309595      3.970795      5.533056
  H      -3.827439      1.075808      2.676916
  H      -5.132106      1.284853      3.842731
  H      -4.098415     -0.773366      5.098432
  H      -3.241376     -1.092108      3.580121
  H      -5.321070     -2.350130      3.487393
  H      -6.262655     -0.974354      4.101249
  H      -7.809488      1.344289      0.677329
  H      -5.102459     -0.637761     -2.470043
  H      -3.306842     -2.375934     -2.391083
  H      -2.657871     -3.405522     -0.218724
  H      -3.772380     -2.713944      1.876743
  H      -4.288329      6.330014      5.913507
  H      -2.693342      6.899518      6.391593
  H      -2.194075      7.254569      3.880947
  H      -3.391608      8.328546      4.631827
  H      -4.052854      7.429510      2.327605
  H      -4.107677      5.809786      3.027876
  H      -7.363391      8.786499      5.902102
  H     -10.148436      6.161343      3.354119
  H      -9.803839      4.578390      1.452846
  H      -7.520559      4.215393      0.525016
  H      -5.573428      5.382065      1.501811
  H      -6.278721      3.318072      8.509137
  H      -6.653605      2.533641      6.961361
  H      -6.363491      5.527118      7.496536
  H      -6.357731      4.836100      5.867646
  H      -8.669922      4.361210      7.836975
  H      -8.597874      5.733859      6.750281
  H      -8.081693      1.709230      3.462455
  H     -12.585807      2.611090      3.350150
  H     -14.109555      4.111343      4.648412
  H     -13.204415      5.508632      6.500845
  H     -10.800392      5.432689      7.066057
  N      -5.124843      3.837099      4.200549
  H      -6.089569      3.787053      3.860691
97
Coordinates from ORCA-job orca E -6203.740159381648
  N      -3.255945      1.656532      4.665047
  Mo     -3.848754      3.419459      5.385469
  N      -4.683596      3.259166      7.168635
  C      -3.868178      2.960744      8.343183
  C      -2.635607      2.164417      7.935757
  N      -1.994916      2.747052      6.734250
  C      -1.187513      1.742994      5.988500
  C      -1.833367      1.368977      4.638473
  C      -1.239745      3.988523      7.013922
  C      -1.297394      4.857664      5.763149
  N      -2.696082      5.036088      5.387368
  H      -1.328823      1.917780      3.815114
  H      -1.655725      0.295863      4.446502
  H      -0.177985      2.144001      5.819504
  H      -1.075776      0.847782      6.617919
  H      -0.817176      5.830971      5.963155
  H      -0.722483      4.383851      4.945939
  H      -1.746419      4.520757      7.831741
  H      -0.205462      3.762685      7.336574
  H      -4.431764      2.350925      9.072450
  H      -3.581625      3.892951      8.873475
  H      -2.957011      1.151566      7.658323
  H      -1.917827      2.083808      8.774817
  C      -4.082933      0.895064      3.737926
  C      -4.122193     -0.616968      4.000432
  C      -5.415599     -1.251862      3.432496
  C      -5.761216     -0.766230      2.052285
  N      -6.726510      0.150158      1.964145
  C      -7.005957      0.649558      0.733381
  N      -6.432983      0.342351     -0.415363
  C      -5.453198     -0.612729     -0.356130
  C      -4.801768     -1.008786     -1.549185
  C      -3.812595     -1.972542     -1.514089
  C      -3.440372     -2.577279     -0.291767
  C      -4.058955     -2.208641      0.887335
  C      -5.073763     -1.218934      0.883607
  C      -3.233809      6.388635      5.545593
  C      -3.184762      7.252610      4.278012
  C      -4.215021      6.824328      3.232788
  C      -5.648624      7.059197      3.635385
  N      -5.894791      7.898155      4.637749
  C      -7.187712      8.062701      5.017958
  N      -8.258649      7.467904      4.529260
  C      -8.037425      6.610616      3.483901
  C      -9.137308      5.927946      2.908841
  C      -8.937256      5.049543      1.863437
  C      -7.639562      4.831868      1.344936
  C      -6.550731      5.489874      1.883177
  C      -6.721810      6.382213      2.972365
  C      -6.125523      3.413214      7.423811
  C      -6.730687      4.715214      6.887652
  C      -8.258409      4.730804      6.860809
  C      -8.908943      3.906728      5.774592
  N      -8.150030      3.124520      5.015236
  C      -8.760987      2.387849      4.046687
  N     -10.046361      2.353229      3.754527
  C     -10.851431      3.167112      4.505744
  C     -12.238221      3.210661      4.224102
  C     -13.070875      4.033185      4.957739
  C     -12.551608      4.836049      5.998454
  C     -11.202072      4.810879      6.294788
  C     -10.323253      3.980114      5.556660
  H      -3.768056      1.066900      2.686288
  H      -5.105397      1.283133      3.814523
  H      -4.103927     -0.793746      5.087802
  H      -3.236881     -1.113461      3.574703
  H      -5.323786     -2.348563      3.447414
  H      -6.258305     -0.977321      4.082088
  H      -7.802408      1.401429      0.704528
  H      -5.107951     -0.533259     -2.482116
  H      -3.314670     -2.275302     -2.436962
  H      -2.661219     -3.341271     -0.283373
  H      -3.769908     -2.683228      1.825830
  H      -4.277795      6.331177      5.888840
  H      -2.679506      6.903105      6.353483
  H      -2.177985      7.197329      3.834441
  H      -3.363133      8.300135      4.564769
  H      -4.037628      7.359251      2.281865
  H      -4.093421      5.751891      3.013139
  H      -7.348030      8.767681      5.840970
  H     -10.129979      6.111639      3.322042
  H      -9.783832      4.507583      1.439197
  H      -7.498647      4.133566      0.518161
  H      -5.552956      5.308424      1.485169
  H      -6.294217      3.361565      8.514248
  H      -6.669561      2.567078      6.972035
  H      -6.371388      5.563260      7.492393
  H      -6.360363      4.869221      5.865240
  H      -8.678406      4.410902      7.832806
  H      -8.599290      5.771190      6.729859
  H      -8.098109      1.748197      3.451006
  H     -12.616144      2.583049      3.415567
  H     -14.138606      4.067355      4.733675
  H     -13.222185      5.482233      6.567236
  H     -10.808627      5.440015      7.093402
  N      -5.125375      3.804226      4.211571
  H      -6.094870      3.746088      3.884335
97
Coordinates from ORCA-job orca E -6203.740351668355
  N      -3.255825      1.633440      4.696669
  Mo     -3.851514      3.401300      5.410034
  N      -4.695118      3.278645      7.191055
  C      -3.885222      3.001837      8.374426
  C      -2.658432      2.184969      7.987605
  N      -2.009423      2.737234      6.776009
  C      -1.206913      1.713129      6.052486
  C      -1.831218      1.346565      4.691877
  C      -1.246459      3.979791      7.035558
  C      -1.296848      4.830813      5.770537
  N      -2.693484      5.012411      5.387361
  H      -1.314306      1.897447      3.877622
  H      -1.649483      0.273881      4.499286
  H      -0.184483      2.089777      5.905512
  H      -1.130198      0.818413      6.687515
  H      -0.809956      5.803450      5.957396
  H      -0.722066      4.341262      4.962558
  H      -1.747084      4.527447      7.846518
  H      -0.212374      3.753984      7.359028
  H      -4.454636      2.412262      9.115932
  H      -3.591438      3.942896      8.883965
  H      -2.990320      1.169921      7.731175
  H      -1.945178      2.114282      8.831309
  C      -4.056696      0.880283      3.737275
  C      -4.117602     -0.632588      3.986945
  C      -5.415375     -1.245943      3.402535
  C      -5.758299     -0.733509      2.030806
  N      -6.724968      0.183250      1.959630
  C      -7.006855      0.703415      0.738182
  N      -6.434809      0.417043     -0.416543
  C      -5.452877     -0.536777     -0.374634
  C      -4.801799     -0.910714     -1.574867
  C      -3.810466     -1.873006     -1.557406
  C      -3.435938     -2.497951     -0.346095
  C      -4.054533     -2.151241      0.839807
  C      -5.071411     -1.164027      0.854015
  C      -3.223137      6.372224      5.513732
  C      -3.170919      7.202800      4.223434
  C      -4.207825      6.755125      3.192857
  C      -5.637727      7.013820      3.591853
  N      -5.874844      7.882535      4.571309
  C      -7.165779      8.071430      4.945745
  N      -8.243695      7.477529      4.470969
  C      -8.032243      6.591695      3.447553
  C      -9.140434      5.912359      2.884803
  C      -8.950251      5.008271      1.859470
  C      -7.654390      4.759371      1.350773
  C      -6.557103      5.412474      1.878217
  C      -6.718608      6.333135      2.944903
  C      -6.137568      3.448565      7.434154
  C      -6.728873      4.752543      6.886330
  C      -8.256087      4.775008      6.854228
  C      -8.905443      3.931362      5.783082
  N      -8.143481      3.147863      5.027993
  C      -8.753570      2.387577      4.077643
  N     -10.041660      2.329305      3.800845
  C     -10.850057      3.146480      4.545479
  C     -12.240461      3.164989      4.279579
  C     -13.076516      3.989012      5.007925
  C     -12.556780      4.818829      6.027008
  C     -11.203744      4.817688      6.308408
  C     -10.321944      3.984757      5.576382
  H      -3.702372      1.058815      2.699727
  H      -5.075643      1.280204      3.783609
  H      -4.112653     -0.820550      5.072413
  H      -3.235263     -1.137727      3.565002
  H      -5.331307     -2.343375      3.396209
  H      -6.257510     -0.977555      4.055274
  H      -7.805066      1.453628      0.722971
  H      -5.109835     -0.419593     -2.499049
  H      -3.312690     -2.158672     -2.485774
  H      -2.654965     -3.260104     -0.351289
  H      -3.763498     -2.640856      1.769945
  H      -4.265391      6.328530      5.862674
  H      -2.661793      6.903116      6.305911
  H      -2.166365      7.122227      3.778692
  H      -3.335254      8.259510      4.482879
  H      -4.027309      7.260288      2.226488
  H      -4.096032      5.675272      3.005752
  H      -7.319052      8.797915      5.751272
  H     -10.131371      6.119490      3.291079
  H      -9.803829      4.470678      1.443716
  H      -7.521064      4.041524      0.539717
  H      -5.561269      5.207278      1.487051
  H      -6.314776      3.406537      8.523615
  H      -6.685249      2.603066      6.985369
  H      -6.368159      5.601009      7.489716
  H      -6.354129      4.902233      5.865417
  H      -8.679580      4.476138      7.831070
  H      -8.592029      5.814086      6.699820
  H      -8.088451      1.743505      3.489120
  H     -12.618653      2.516915      3.487514
  H     -14.147131      4.003731      4.795947
  H     -13.229853      5.466152      6.591548
  H     -10.810258      5.466679      7.091022
  N      -5.127698      3.764708      4.231798
  H      -6.103399      3.699393      3.922733
97
Coordinates from ORCA-job orca E -6203.740508846454
  N      -3.256716      1.621819      4.716167
  Mo     -3.855823      3.393121      5.426538
  N      -4.705753      3.303251      7.207639
  C      -3.897833      3.045133      8.396873
  C      -2.679745      2.207442      8.027121
  N      -2.021922      2.731470      6.806951
  C      -1.229066      1.686313      6.102767
  C      -1.828977      1.341628      4.728303
  C      -1.247774      3.972284      7.048250
  C      -1.293467      4.807900      5.771821
  N      -2.688546      4.995780      5.386508
  H      -1.302835      1.907258      3.930415
  H      -1.639254      0.272502      4.522658
  H      -0.190992      2.030633      5.987482
  H      -1.199422      0.787666      6.735875
  H      -0.798074      5.778961      5.943235
  H      -0.723114      4.300947      4.971359
  H      -1.740758      4.533705      7.854264
  H      -0.214709      3.741597      7.370814
  H      -4.471748      2.476821      9.151530
  H      -3.593452      3.993573      8.885668
  H      -3.024761      1.193061      7.785293
  H      -1.970143      2.140731      8.874084
  C      -4.033828      0.874752      3.733430
  C      -4.099521     -0.639846      3.972071
  C      -5.400136     -1.248319      3.387860
  C      -5.758093     -0.729368      2.022464
  N      -6.742622      0.169261      1.964650
  C      -7.047032      0.688103      0.748250
  N      -6.479359      0.419210     -0.412930
  C      -5.477079     -0.513637     -0.384432
  C      -4.828509     -0.867593     -1.591807
  C      -3.818084     -1.810349     -1.587790
  C      -3.422010     -2.434762     -0.383346
  C      -4.037805     -2.107098      0.809613
  C      -5.073367     -1.139880      0.837837
  C      -3.208126      6.361654      5.495696
  C      -3.149538      7.176175      4.195018
  C      -4.187384      6.721862      3.167919
  C      -5.615785      6.987931      3.566495
  N      -5.848984      7.859901      4.544428
  C      -7.138467      8.054616      4.919123
  N      -8.219567      7.465587      4.445203
  C      -8.013106      6.577682      3.422651
  C      -9.124998      5.906391      2.858233
  C      -8.939282      5.004142      1.830050
  C      -7.644718      4.747392      1.323116
  C      -6.542849      5.389431      1.855344
  C      -6.700063      6.311012      2.921359
  C      -6.148688      3.479136      7.444460
  C      -6.736103      4.778400      6.880430
  C      -8.264122      4.799586      6.847361
  C      -8.913484      3.946318      5.783609
  N      -8.149983      3.172767      5.020027
  C      -8.759637      2.402364      4.077873
  N     -10.049713      2.328004      3.814386
  C     -10.860883      3.135430      4.566784
  C     -12.254294      3.134801      4.316995
  C     -13.093027      3.948253      5.054346
  C     -12.572602      4.787441      6.065303
  C     -11.216396      4.805217      6.330828
  C     -10.332183      3.982137      5.590637
  H      -3.652595      1.063586      2.707572
  H      -5.051986      1.279408      3.761564
  H      -4.093331     -0.837618      5.055630
  H      -3.219259     -1.144673      3.545239
  H      -5.312361     -2.345554      3.369846
  H      -6.238727     -0.988760      4.048494
  H      -7.861695      1.420101      0.743412
  H      -5.153884     -0.377540     -2.510570
  H      -3.322117     -2.080829     -2.521641
  H      -2.626390     -3.181460     -0.399006
  H      -3.729776     -2.595661      1.734810
  H      -4.249608      6.327482      5.846502
  H      -2.641455      6.897544      6.280538
  H      -2.144672      7.079328      3.753881
  H      -3.303950      8.237505      4.439953
  H      -4.004598      7.216318      2.196867
  H      -4.078105      5.639491      2.993025
  H      -7.288545      8.782053      5.724451
  H     -10.114789      6.118656      3.264625
  H      -9.796106      4.474989      1.410078
  H      -7.515170      4.031608      0.509781
  H      -5.548032      5.177568      1.465010
  H      -6.330830      3.452609      8.533490
  H      -6.696845      2.628635      7.005779
  H      -6.377960      5.630518      7.480300
  H      -6.359920      4.924211      5.859929
  H      -8.684987      4.508614      7.827498
  H      -8.601962      5.836599      6.683253
  H      -8.091946      1.770384      3.479275
  H     -12.632878      2.480245      3.530501
  H     -14.166224      3.947505      4.855448
  H     -13.247582      5.427068      6.636308
  H     -10.822456      5.461536      7.107142
  N      -5.134404      3.742917      4.249512
  H      -6.114181      3.682250      3.951061
97
Coordinates from ORCA-job orca E -6203.740646496739
  N      -3.256313      1.612999      4.738334
  Mo     -3.860644      3.383164      5.449909
  N      -4.713417      3.317725      7.233700
  C      -3.905557      3.080991      8.426862
  C      -2.694334      2.228949      8.071622
  N      -2.033680      2.728483      6.841675
  C      -1.250845      1.663843      6.153517
  C      -1.825314      1.343828      4.764860
  C      -1.250768      3.969255      7.062184
  C      -1.294539      4.787452      5.773404
  N      -2.689272      4.979508      5.387217
  H      -1.293451      1.929930      3.985783
  H      -1.625497      0.279996      4.541625
  H      -0.199152      1.976203      6.070548
  H      -1.268155      0.761461      6.781395
  H      -0.793616      5.758562      5.925835
  H      -0.729169      4.261811      4.981303
  H      -1.740397      4.544736      7.860416
  H      -0.219764      3.734106      7.386967
  H      -4.481183      2.533381      9.195363
  H      -3.593150      4.037720      8.894336
  H      -3.047704      1.214457      7.842426
  H      -1.984597      2.168963      8.918823
  C      -4.011383      0.879557      3.729837
  C      -4.083514     -0.638622      3.951868
  C      -5.387876     -1.235163      3.365383
  C      -5.754045     -0.700730      2.008660
  N      -6.739527      0.197625      1.966432
  C      -7.051439      0.729207      0.757577
  N      -6.488393      0.475937     -0.409380
  C      -5.483582     -0.454483     -0.397145
  C      -4.838615     -0.791267     -1.611169
  C      -3.826210     -1.732071     -1.622910
  C      -3.424638     -2.371066     -0.428280
  C      -4.036329     -2.059881      0.771272
  C      -5.073653     -1.094822      0.816081
  C      -3.199390      6.351204      5.469100
  C      -3.136514      7.139872      4.152654
  C      -4.173397      6.667123      3.131771
  C      -5.602051      6.944807      3.524398
  N      -5.832215      7.834149      4.487474
  C      -7.120494      8.040781      4.858743
  N      -8.204148      7.448944      4.394357
  C      -8.001639      6.541725      3.388194
  C      -9.115913      5.863474      2.837510
  C      -8.933254      4.941189      1.826223
  C      -7.640085      4.669883      1.324667
  C      -6.535259      5.317498      1.844797
  C      -6.688960      6.260313      2.892265
  C      -6.157075      3.492225      7.465112
  C      -6.740886      4.789285      6.892202
  C      -8.269563      4.815196      6.855742
  C      -8.920482      3.953745      5.799489
  N      -8.158889      3.176327      5.038306
  C      -8.769808      2.399399      4.102779
  N     -10.060344      2.322316      3.843104
  C     -10.870479      3.133504      4.592120
  C     -12.264569      3.129649      4.346421
  C     -13.102088      3.946460      5.081409
  C     -12.579798      4.792956      6.085194
  C     -11.222800      4.814140      6.346694
  C     -10.339724      3.987177      5.609368
  H      -3.605330      1.079979      2.715645
  H      -5.029023      1.285956      3.739210
  H      -4.075471     -0.848620      5.033059
  H      -3.206490     -1.143172      3.518172
  H      -5.302019     -2.332447      3.330362
  H      -6.222176     -0.983527      4.034331
  H      -7.867750      1.459338      0.765349
  H      -5.168408     -0.290243     -2.522389
  H      -3.333080     -1.989373     -2.561962
  H      -2.627832     -3.116133     -0.456494
  H      -3.723953     -2.559351      1.689095
  H      -4.241134      6.328562      5.819326
  H      -2.629479      6.897728      6.243950
  H      -2.129991      7.031148      3.717686
  H      -3.288372      8.206453      4.374216
  H      -3.987015      7.139338      2.150905
  H      -4.066543      5.580807      2.980048
  H      -7.267471      8.783022      5.651035
  H     -10.104508      6.085692      3.241278
  H      -9.791987      4.407750      1.415648
  H      -7.513192      3.937223      0.525966
  H      -5.541040      5.092633      1.460265
  H      -6.347046      3.471526      8.552864
  H      -6.703472      2.640278      7.027251
  H      -6.382516      5.642998      7.489836
  H      -6.362471      4.930822      5.872320
  H      -8.691295      4.535906      7.838881
  H      -8.604932      5.851147      6.680180
  H      -8.102825      1.763963      3.507740
  H     -12.644644      2.469926      3.565001
  H     -14.175972      3.942368      4.886366
  H     -13.253791      5.435965      6.653544
  H     -10.827134      5.476757      7.116754
  N      -5.146065      3.721715      4.276746
  H      -6.131660      3.663108      3.996109
97
Coordinates from ORCA-job orca E -6203.740826076407
  N      -3.251346      1.613346      4.734064
  Mo     -3.862959      3.380937      5.448974
  N      -4.710461      3.324938      7.240214
  C      -3.894255      3.109991      8.430925
  C      -2.691211      2.245506      8.081906
  N      -2.031378      2.727967      6.843692
  C      -1.263026      1.648700      6.161012
  C      -1.816933      1.363173      4.760296
  C      -1.237977      3.965787      7.046063
  C      -1.294173      4.775785      5.752473
  N      -2.692248      4.975658      5.385163
  H      -1.289096      1.979572      4.002241
  H      -1.602695      0.308578      4.508892
  H      -0.199509      1.928536      6.108080
  H      -1.325475      0.739553      6.775911
  H      -0.784931      5.745385      5.883886
  H      -0.745329      4.234622      4.959109
  H      -1.716420      4.547868      7.846488
  H      -0.206040      3.722254      7.360128
  H      -4.465936      2.584568      9.217346
  H      -3.570690      4.074967      8.873962
  H      -3.054376      1.233185      7.858528
  H      -1.978178      2.186344      8.926311
  C      -3.994992      0.882435      3.718905
  C      -4.047019     -0.639381      3.933819
  C      -5.353345     -1.250090      3.370193
  C      -5.747708     -0.732837      2.015328
  N      -6.752562      0.143684      1.977764
  C      -7.093230      0.653977      0.767430
  N      -6.539421      0.402621     -0.404267
  C      -5.512582     -0.503274     -0.396775
  C      -4.874320     -0.835719     -1.615486
  C      -3.842031     -1.754589     -1.631503
  C      -3.413417     -2.375299     -0.436850
  C      -4.017169     -2.067241      0.767468
  C      -5.074005     -1.123201      0.817404
  C      -3.195699      6.348877      5.481361
  C      -3.142805      7.145810      4.169848
  C      -4.183712      6.675676      3.150750
  C      -5.611506      6.956007      3.549056
  N      -5.835246      7.840627      4.517847
  C      -7.121716      8.055967      4.890247
  N      -8.210165      7.477601      4.420322
  C      -8.014853      6.573948      3.409745
  C      -9.134202      5.908064      2.854901
  C      -8.957908      4.989399      1.838795
  C      -7.666879      4.709216      1.338014
  C      -6.556581      5.343704      1.863306
  C      -6.703494      6.283327      2.914080
  C      -6.154836      3.481742      7.472262
  C      -6.745315      4.779769      6.908643
  C      -8.274732      4.802285      6.868161
  C      -8.916894      3.946211      5.802654
  N      -8.149631      3.164609      5.052153
  C      -8.750297      2.395550      4.104337
  N     -10.036603      2.329729      3.822397
  C     -10.853182      3.142894      4.561422
  C     -12.243190      3.149751      4.293230
  C     -13.086994      3.967152      5.019928
  C     -12.575812      4.803809      6.037624
  C     -11.223153      4.815017      6.320849
  C     -10.333245      3.987620      5.591986
  H      -3.588548      1.095609      2.707327
  H      -5.017452      1.276927      3.726990
  H      -4.015768     -0.853942      5.013704
  H      -3.172153     -1.132043      3.482829
  H      -5.256486     -2.346952      3.337472
  H      -6.179663     -1.004273      4.051063
  H      -7.928303      1.362624      0.778384
  H      -5.225683     -0.349851     -2.526853
  H      -3.354301     -2.008735     -2.574246
  H      -2.601708     -3.103984     -0.468569
  H      -3.683714     -2.552341      1.685495
  H      -4.234425      6.326299      5.839885
  H      -2.616174      6.886464      6.255136
  H      -2.136801      7.043202      3.731620
  H      -3.296992      8.210819      4.396491
  H      -3.998762      7.146093      2.169231
  H      -4.079571      5.589061      2.997958
  H      -7.262682      8.794975      5.686628
  H     -10.120979      6.135544      3.259987
  H      -9.820675      4.466183      1.423472
  H      -7.545532      3.979629      0.535615
  H      -5.563434      5.109754      1.481386
  H      -6.351155      3.450798      8.558618
  H      -6.693826      2.630169      7.024584
  H      -6.391383      5.629896      7.514214
  H      -6.365221      4.930541      5.891051
  H      -8.696202      4.514133      7.848937
  H      -8.614269      5.837690      6.698913
  H      -8.078648      1.751275      3.525338
  H     -12.614790      2.497534      3.501494
  H     -14.157760      3.970356      4.808334
  H     -13.254822      5.447700      6.598944
  H     -10.835474      5.471141      7.100416
  N      -5.158698      3.717541      4.283826
  H      -6.148483      3.661828      4.016031
97
Coordinates from ORCA-job orca E -6203.741032428437
  N      -3.235702      1.605191      4.744272
  Mo     -3.861022      3.371566      5.453128
  N      -4.711485      3.328568      7.244486
  C      -3.894170      3.144840      8.439228
  C      -2.692537      2.271643      8.109621
  N      -2.030632      2.729636      6.863278
  C      -1.271267      1.635238      6.194904
  C      -1.799261      1.370041      4.781691
  C      -1.232036      3.967115      7.043378
  C      -1.294180      4.762950      5.741612
  N      -2.694032      4.967237      5.383564
  H      -1.268446      2.005878      4.041922
  H      -1.569841      0.322549      4.514165
  H      -0.199080      1.886378      6.169464
  H      -1.375193      0.725323      6.802273
  H      -0.778690      5.731346      5.857532
  H      -0.755080      4.209653      4.950232
  H      -1.703707      4.559633      7.840235
  H      -0.198660      3.723374      7.352653
  H      -4.465146      2.642031      9.240498
  H      -3.568462      4.121017      8.855933
  H      -3.058610      1.256762      7.903919
  H      -1.980128      2.226769      8.955512
  C      -3.961663      0.876821      3.713119
  C      -4.005284     -0.647237      3.918538
  C      -5.315675     -1.260819      3.369004
  C      -5.730274     -0.736000      2.023060
  N      -6.739069      0.136250      2.004108
  C      -7.097556      0.653110      0.801573
  N      -6.558267      0.411649     -0.378721
  C      -5.528104     -0.490502     -0.390618
  C      -4.905271     -0.813106     -1.620044
  C      -3.870947     -1.728705     -1.656033
  C      -3.424581     -2.356228     -0.471283
  C      -4.012779     -2.057810      0.742878
  C      -5.071362     -1.116905      0.813388
  C      -3.192628      6.341556      5.479704
  C      -3.145415      7.133921      4.165866
  C      -4.187414      6.657305      3.151821
  C      -5.615510      6.937123      3.549066
  N      -5.840617      7.821231      4.517688
  C      -7.128167      8.037954      4.886549
  N      -8.215670      7.460627      4.413139
  C      -8.018007      6.556252      3.403706
  C      -9.136409      5.892416      2.844254
  C      -8.957855      4.972733      1.829666
  C      -7.665200      4.689300      1.334428
  C      -6.556303      5.323080      1.862873
  C      -6.705772      6.263968      2.912356
  C      -6.158295      3.472263      7.465888
  C      -6.752071      4.773988      6.912882
  C      -8.281245      4.798848      6.869533
  C      -8.926401      3.949581      5.800420
  N      -8.163416      3.164870      5.048475
  C      -8.768737      2.400736      4.099505
  N     -10.055017      2.343776      3.815975
  C     -10.866812      3.160325      4.556237
  C     -12.256397      3.177663      4.285826
  C     -13.095737      3.998369      5.013801
  C     -12.580731      4.827598      6.035650
  C     -11.228430      4.829184      6.320558
  C     -10.342688      3.999308      5.589365
  H      -3.544597      1.099504      2.707940
  H      -4.986124      1.264588      3.708720
  H      -3.959656     -0.866131      4.997054
  H      -3.133638     -1.133337      3.454610
  H      -5.216212     -2.357162      3.327818
  H      -6.133804     -1.022460      4.062453
  H      -7.935267      1.358392      0.828191
  H      -5.270260     -0.322419     -2.523465
  H      -3.395411     -1.975253     -2.606997
  H      -2.611657     -3.082694     -0.518781
  H      -3.665793     -2.548421      1.652918
  H      -4.229950      6.322681      5.843530
  H      -2.607428      6.879415      6.248973
  H      -2.140257      7.034929      3.724925
  H      -3.303598      8.199210      4.389514
  H      -4.004812      7.122403      2.167073
  H      -4.082714      5.570149      3.003460
  H      -7.270406      8.775308      5.684179
  H     -10.124489      6.122547      3.244725
  H      -9.819823      4.449931      1.412280
  H      -7.541843      3.958111      0.533776
  H      -5.561898      5.087200      1.485560
  H      -6.363479      3.425397      8.550178
  H      -6.688011      2.623903      7.002326
  H      -6.399594      5.620067      7.524879
  H      -6.369279      4.931575      5.896672
  H      -8.704558      4.508447      7.848949
  H      -8.617684      5.835876      6.704187
  H      -8.099419      1.757514      3.516367
  H     -12.631169      2.530604      3.491340
  H     -14.166122      4.009607      4.800430
  H     -13.256496      5.473323      6.598773
  H     -10.837637      5.479444      7.103468
  N      -5.159735      3.695160      4.285740
  H      -6.153672      3.627698      4.035251
97
Coordinates from ORCA-job orca E -6203.741300211079
  N      -3.216358      1.600429      4.746737
  Mo     -3.857893      3.363786      5.448755
  N      -4.707264      3.324264      7.239621
  C      -3.887155      3.184740      8.437973
  C      -2.681844      2.307081      8.133329
  N      -2.023324      2.735781      6.875785
  C      -1.275279      1.627023      6.220393
  C      -1.778776      1.379157      4.795458
  C      -1.220185      3.972508      7.028178
  C      -1.296347      4.756179      5.720456
  N      -2.700784      4.965800      5.382216
  H      -1.243650      2.031711      4.073708
  H      -1.532372      0.339109      4.513441
  H      -0.195844      1.848246      6.218678
  H      -1.422646      0.717888      6.818861
  H      -0.772490      5.722066      5.822680
  H      -0.773017      4.195948      4.924305
  H      -1.679335      4.575504      7.824473
  H      -0.182000      3.731995      7.325120
  H      -4.455010      2.707652      9.256767
  H      -3.564919      4.175738      8.821461
  H      -3.045153      1.285742      7.957944
  H      -1.968473      2.289082      8.979488
  C      -3.930124      0.868662      3.705675
  C      -3.959212     -0.657532      3.900777
  C      -5.275743     -1.276650      3.371837
  C      -5.708277     -0.744025      2.033755
  N      -6.709070      0.137115      2.033223
  C      -7.077522      0.667114      0.838827
  N      -6.557011      0.426985     -0.349708
  C      -5.537817     -0.487303     -0.380583
  C      -4.936942     -0.810297     -1.621130
  C      -3.913489     -1.736233     -1.677369
  C      -3.455718     -2.374601     -0.502143
  C      -4.022466     -2.076138      0.721741
  C      -5.070262     -1.125366      0.812435
  C      -3.195361      6.339247      5.493339
  C      -3.159028      7.137275      4.183329
  C      -4.202053      6.658263      3.174029
  C      -5.630578      6.931794      3.569842
  N      -5.861440      7.808887      4.542917
  C      -7.151898      8.017673      4.908821
  N      -8.235105      7.439581      4.426740
  C      -8.029322      6.541205      3.413426
  C      -9.143035      5.875975      2.845260
  C      -8.957139      4.959248      1.830136
  C      -7.660502      4.680039      1.340642
  C      -6.557423      5.317406      1.875081
  C      -6.715134      6.255483      2.926688
  C      -6.157228      3.448506      7.446346
  C      -6.757929      4.756714      6.914507
  C      -8.285872      4.781276      6.868573
  C      -8.934739      3.941887      5.794029
  N      -8.177795      3.147027      5.045637
  C      -8.790035      2.388750      4.095645
  N     -10.075760      2.346651      3.807395
  C     -10.879266      3.176802      4.541806
  C     -12.266738      3.214885      4.262176
  C     -13.098208      4.050069      4.982557
  C     -12.577536      4.872304      6.007285
  C     -11.227316      4.853912      6.300758
  C     -10.349329      4.010493      5.575914
  H      -3.513628      1.100300      2.702525
  H      -4.959843      1.242831      3.695170
  H      -3.892193     -0.879373      4.977617
  H      -3.092461     -1.133731      3.417956
  H      -5.177373     -2.372614      3.328356
  H      -6.084220     -1.040320      4.077501
  H      -7.905805      1.382878      0.881517
  H      -5.309956     -0.310914     -2.516512
  H      -3.455131     -1.982954     -2.636695
  H      -2.651323     -3.109277     -0.565487
  H      -3.666867     -2.575644      1.623687
  H      -4.229899      6.322287      5.867028
  H      -2.601646      6.872368      6.259601
  H      -2.156489      7.051842      3.734274
  H      -3.326604      8.200004      4.415012
  H      -4.024769      7.125649      2.188596
  H      -4.095302      5.571914      3.022229
  H      -7.299807      8.749201      5.710691
  H     -10.134298      6.103787      3.239483
  H      -9.815431      4.433294      1.409252
  H      -7.530773      3.949722      0.540154
  H      -5.560281      5.087149      1.501893
  H      -6.371252      3.370445      8.527550
  H      -6.672639      2.607918      6.955056
  H      -6.407469      5.596871      7.535515
  H      -6.371421      4.924091      5.899989
  H      -8.712472      4.483696      7.844588
  H      -8.618928      5.820871      6.712882
  H      -8.125460      1.737226      3.515399
  H     -12.646083      2.572010      3.466435
  H     -14.166588      4.078689      4.760780
  H     -13.247453      5.527822      6.566063
  H     -10.832222      5.497610      7.086903
  N      -5.160670      3.678093      4.280008
  H      -6.159338      3.590083      4.053657
97
Coordinates from ORCA-job orca E -6203.741449142289
  N      -3.210031      1.596057      4.748908
  Mo     -3.859834      3.358685      5.446670
  N      -4.709475      3.332260      7.236938
  C      -3.887551      3.234646      8.437933
  C      -2.683535      2.345042      8.160112
  N      -2.025839      2.736462      6.890319
  C      -1.295556      1.607155      6.251217
  C      -1.771402      1.382059      4.813932
  C      -1.209643      3.967553      7.014404
  C      -1.294860      4.738367      5.699096
  N      -2.701736      4.958742      5.377822
  H      -1.227439      2.049524      4.112764
  H      -1.512175      0.348729      4.518162
  H      -0.208710      1.788510      6.280529
  H      -1.495811      0.700655      6.837851
  H      -0.758842      5.699287      5.785378
  H      -0.788580      4.166210      4.900892
  H      -1.651460      4.585128      7.809294
  H      -0.169015      3.722873      7.299654
  H      -4.454790      2.787147      9.273830
  H      -3.562933      4.237568      8.786503
  H      -3.050295      1.319839      8.017656
  H      -1.970009      2.351084      9.006197
  C      -3.909958      0.865888      3.696626
  C      -3.930616     -0.662509      3.879528
  C      -5.251407     -1.282968      3.362451
  C      -5.692450     -0.750381      2.026717
  N      -6.688421      0.135874      2.032771
  C      -7.062408      0.667911      0.840591
  N      -6.551897      0.423742     -0.351282
  C      -5.538322     -0.496503     -0.388564
  C      -4.948919     -0.824122     -1.633511
  C      -3.930792     -1.755284     -1.696583
  C      -3.466967     -2.394453     -0.523913
  C      -4.022762     -2.091585      0.703820
  C      -5.065125     -1.135827      0.801182
  C      -3.185453      6.334997      5.496998
  C      -3.156559      7.133671      4.187168
  C      -4.205836      6.654901      3.184940
  C      -5.631602      6.933958      3.584882
  N      -5.856989      7.812329      4.558044
  C      -7.146289      8.026312      4.925796
  N      -8.232650      7.453818      4.444483
  C      -8.032071      6.554737      3.430645
  C      -9.149856      5.896101      2.862435
  C      -8.969606      4.977846      1.847976
  C      -7.674429      4.690151      1.358796
  C      -6.567855      5.321220      1.892913
  C      -6.720042      6.261591      2.943474
  C      -6.161538      3.445403      7.433286
  C      -6.766426      4.757279      6.913959
  C      -8.293999      4.776566      6.866438
  C      -8.940631      3.941201      5.787532
  N      -8.182185      3.148127      5.038458
  C      -8.793477      2.388134      4.088953
  N     -10.079200      2.343003      3.801617
  C     -10.883712      3.173397      4.535137
  C     -12.270962      3.210192      4.254542
  C     -13.103483      4.046020      4.973069
  C     -12.583974      4.869609      5.997324
  C     -11.234041      4.851947      6.292057
  C     -10.355051      4.008464      5.568629
  H      -3.488191      1.107784      2.698317
  H      -4.941985      1.231470      3.680812
  H      -3.849073     -0.892013      4.953797
  H      -3.068258     -1.131124      3.381651
  H      -5.154392     -2.378967      3.320672
  H      -6.054470     -1.044757      4.073666
  H      -7.886005      1.388587      0.888736
  H      -5.326290     -0.323747     -2.526493
  H      -3.481177     -2.005630     -2.659091
  H      -2.666603     -3.133021     -0.592555
  H      -3.662354     -2.591717      1.603533
  H      -4.216156      6.324967      5.881304
  H      -2.580068      6.863488      6.257423
  H      -2.157448      7.048868      3.730622
  H      -3.322735      8.196181      4.421362
  H      -4.032312      7.119058      2.197159
  H      -4.103819      5.567730      3.035537
  H      -7.289669      8.756960      5.729307
  H     -10.139871      6.130498      3.255993
  H      -9.831134      4.456989      1.427325
  H      -7.549205      3.958095      0.559180
  H      -5.572125      5.085450      1.519591
  H      -6.382895      3.348287      8.511653
  H      -6.667541      2.609952      6.924486
  H      -6.419448      5.593415      7.542256
  H      -6.377685      4.933327      5.901677
  H      -8.720883      4.470464      7.839801
  H      -8.630034      5.816301      6.718584
  H      -8.127522      1.737009      3.509786
  H     -12.649315      2.566031      3.459377
  H     -14.171546      4.074550      4.749836
  H     -13.254670      5.525382      6.554853
  H     -10.840036      5.496354      7.078116
  N      -5.165086      3.669549      4.278542
  H      -6.168155      3.574226      4.072457
97
Coordinates from ORCA-job orca E -6203.741626898804
  N      -3.210755      1.593756      4.741482
  Mo     -3.860877      3.357012      5.434660
  N      -4.705295      3.332666      7.223854
  C      -3.881473      3.286398      8.425718
  C      -2.673527      2.390278      8.178728
  N      -2.023770      2.739199      6.893826
  C      -1.315129      1.589671      6.268847
  C      -1.774943      1.369042      4.825240
  C      -1.192246      3.962633      6.986833
  C      -1.295439      4.729640      5.669094
  N      -2.706891      4.960796      5.372682
  H      -1.215048      2.032295      4.132847
  H      -1.516382      0.334637      4.532039
  H      -0.223584      1.738247      6.314361
  H      -1.554915      0.690718      6.852695
  H      -0.748271      5.685364      5.745305
  H      -0.809552      4.154200      4.861398
  H      -1.607545      4.593665      7.785575
  H      -0.147526      3.711858      7.251975
  H      -4.446365      2.869012      9.278975
  H      -3.559649      4.302828      8.734452
  H      -3.035480      1.357845      8.083343
  H      -1.958068      2.434486      9.021867
  C      -3.909558      0.862466      3.688446
  C      -3.924289     -0.667497      3.863771
  C      -5.248789     -1.287534      3.354684
  C      -5.682551     -0.759719      2.014271
  N      -6.662845      0.143332      2.013434
  C      -7.024927      0.675890      0.817324
  N      -6.517857      0.413927     -0.372072
  C      -5.522234     -0.525774     -0.401898
  C      -4.938847     -0.873313     -1.644397
  C      -3.936946     -1.822287     -1.699977
  C      -3.483806     -2.459816     -0.521982
  C      -4.034707     -2.138063      0.703141
  C      -5.060949     -1.164608      0.792340
  C      -3.180801      6.337994      5.512117
  C      -3.163027      7.150046      4.210012
  C      -4.216605      6.676775      3.210003
  C      -5.640566      6.952392      3.617239
  N      -5.863561      7.821321      4.599482
  C      -7.152373      8.032324      4.971469
  N      -8.240104      7.467402      4.485144
  C      -8.041914      6.579361      3.460835
  C      -9.162012      5.931022      2.885069
  C      -8.984925      5.022861      1.861297
  C      -7.690381      4.735198      1.369684
  C      -6.582024      5.357232      1.910191
  C      -6.731175      6.287861      2.969952
  C      -6.159470      3.432863      7.411770
  C      -6.769304      4.752678      6.917529
  C      -8.296487      4.763492      6.867776
  C      -8.938401      3.940547      5.776611
  N      -8.175193      3.160336      5.018930
  C      -8.782667      2.403602      4.064136
  N     -10.068479      2.350157      3.779621
  C     -10.877494      3.170828      4.519815
  C     -12.264843      3.201114      4.240040
  C     -13.101868      4.028465      4.963406
  C     -12.586318      4.848997      5.992071
  C     -11.236281      4.836428      6.286820
  C     -10.352983      4.002061      5.558285
  H      -3.491407      1.108324      2.689691
  H      -4.945723      1.220979      3.675001
  H      -3.831140     -0.903299      4.935817
  H      -3.067099     -1.131345      3.352639
  H      -5.156608     -2.384010      3.324218
  H      -6.050424     -1.038433      4.063812
  H      -7.833672      1.413389      0.859870
  H      -5.307333     -0.373071     -2.541118
  H      -3.491505     -2.088083     -2.660261
  H      -2.695452     -3.211661     -0.584858
  H      -3.682294     -2.637013      1.606676
  H      -4.206465      6.331812      5.909467
  H      -2.562694      6.856370      6.269432
  H      -2.167220      7.075466      3.744807
  H      -3.333276      8.208814      4.457997
  H      -4.049105      7.148548      2.224696
  H      -4.115544      5.590606      3.052510
  H      -7.293141      8.753814      5.783745
  H     -10.151443      6.165052      3.280272
  H      -9.848253      4.509850      1.434729
  H      -7.568014      4.010326      0.563104
  H      -5.587083      5.123029      1.533918
  H      -6.387591      3.301854      8.485342
  H      -6.654284      2.609585      6.873988
  H      -6.426573      5.580108      7.559407
  H      -6.378095      4.944898      5.909072
  H      -8.724131      4.437108      7.834418
  H      -8.638489      5.803769      6.739259
  H      -8.112702      1.762282      3.479282
  H     -12.639788      2.559395      3.441310
  H     -14.169954      4.053299      4.740016
  H     -13.260308      5.498367      6.553091
  H     -10.845795      5.478365      7.076588
  N      -5.167504      3.673318      4.267464
  H      -6.175236      3.565918      4.087129
97
Coordinates from ORCA-job orca E -6203.741816056974
  N      -3.224615      1.589386      4.742844
  Mo     -3.868433      3.356384      5.431624
  N      -4.711255      3.351751      7.220089
  C      -3.884548      3.354318      8.420656
  C      -2.679820      2.442571      8.206713
  N      -2.035284      2.737376      6.905931
  C      -1.357636      1.558100      6.304343
  C      -1.792225      1.348593      4.852337
  C      -1.176821      3.944979      6.961758
  C      -1.289741      4.700469      5.637044
  N      -2.701807      4.949973      5.361168
  H      -1.211367      2.007358      4.173049
  H      -1.538274      0.312347      4.561483
  H      -0.261785      1.658667      6.379187
  H      -1.652543      0.672276      6.883153
  H      -0.725965      5.647757      5.696126
  H      -0.826682      4.111054      4.826278
  H      -1.558760      4.597075      7.760482
  H      -0.131973      3.677032      7.208769
  H      -4.448657      2.974126      9.291964
  H      -3.556361      4.380787      8.685143
  H      -3.046264      1.408249      8.160674
  H      -1.961409      2.520093      9.044743
  C      -3.914824      0.862329      3.683532
  C      -3.931660     -0.669038      3.849132
  C      -5.257282     -1.281625      3.334276
  C      -5.675885     -0.756661      1.988164
  N      -6.645431      0.157800      1.976433
  C      -6.992802      0.688826      0.775250
  N      -6.480411      0.415065     -0.409256
  C      -5.495183     -0.535607     -0.427645
  C      -4.906521     -0.895070     -1.664221
  C      -3.914204     -1.854865     -1.707875
  C      -3.476548     -2.491481     -0.523659
  C      -4.033131     -2.158369      0.695995
  C      -5.049646     -1.173692      0.773020
  C      -3.155415      6.333828      5.502467
  C      -3.143987      7.142479      4.197682
  C      -4.210588      6.674594      3.207895
  C      -5.628304      6.963716      3.627864
  N      -5.834584      7.835320      4.611644
  C      -7.117722      8.057910      4.995597
  N      -8.215408      7.504478      4.518727
  C      -8.035275      6.615321      3.491923
  C      -9.167090      5.979663      2.925282
  C      -9.008170      5.071567      1.898225
  C      -7.721024      4.770665      1.395899
  C      -6.601140      5.378875      1.928842
  C      -6.731531      6.310238      2.990050
  C      -6.166444      3.447360      7.404497
  C      -6.780460      4.765921      6.911522
  C      -8.308084      4.765699      6.861463
  C      -8.943411      3.941123      5.767597
  N      -8.172431      3.179300      4.999320
  C      -8.772628      2.418592      4.043130
  N     -10.059270      2.343479      3.768191
  C     -10.877427      3.146422      4.518240
  C     -12.266992      3.152661      4.249237
  C     -13.113284      3.961891      4.982576
  C     -12.604352      4.787761      6.010142
  C     -11.252073      4.797656      6.295205
  C     -10.359770      3.981280      5.557318
  H      -3.488968      1.113641      2.689416
  H      -4.949875      1.219420      3.667901
  H      -3.838561     -0.916038      4.918682
  H      -3.076894     -1.131106      3.332254
  H      -5.170421     -2.378689      3.309966
  H      -6.061911     -1.023529      4.036673
  H      -7.792831      1.436048      0.808436
  H      -5.263117     -0.394998     -2.565794
  H      -3.464278     -2.129997     -2.663412
  H      -2.695405     -3.251509     -0.577341
  H      -3.692466     -2.656588      1.604354
  H      -4.175126      6.341736      5.914098
  H      -2.519640      6.846447      6.248958
  H      -2.153233      7.056268      3.723630
  H      -3.301839      8.203148      4.444652
  H      -4.047652      7.142181      2.220172
  H      -4.119695      5.586930      3.054180
  H      -7.244180      8.781078      5.808818
  H     -10.150492      6.223038      3.329689
  H      -9.880501      4.569816      1.476542
  H      -7.613536      4.045948      0.587108
  H      -5.612063      5.133826      1.544101
  H      -6.398071      3.310347      8.476580
  H      -6.655167      2.624309      6.860991
  H      -6.443220      5.593770      7.555707
  H      -6.388985      4.961858      5.904458
  H      -8.733096      4.430255      7.826196
  H      -8.659307      5.803621      6.738715
  H      -8.095918      1.791749      3.450586
  H     -12.636434      2.507552      3.450705
  H     -14.183363      3.968190      4.767757
  H     -13.285274      5.423581      6.578263
  H     -10.867282      5.443878      7.084282
  N      -5.175527      3.680984      4.268495
  H      -6.188690      3.581039      4.109661
97
Coordinates from ORCA-job orca E -6203.741997586864
  N      -3.247772      1.579579      4.751024
  Mo     -3.877173      3.354070      5.430717
  N      -4.717064      3.375476      7.219692
  C      -3.885714      3.428195      8.415314
  C      -2.687824      2.498381      8.235588
  N      -2.050291      2.733334      6.919486
  C      -1.411450      1.518928      6.348046
  C      -1.823299      1.307405      4.891131
  C      -1.159300      3.920114      6.932660
  C      -1.285038      4.665977      5.602058
  N      -2.696850      4.936039      5.346906
  H      -1.214962      1.945364      4.216070
  H      -1.589008      0.262276      4.616569
  H      -0.313832      1.570564      6.449356
  H      -1.759775      0.655111      6.930394
  H      -0.705704      5.604731      5.642692
  H      -0.845733      4.061693      4.789002
  H      -1.499120      4.593926      7.732905
  H      -0.116452      3.626652      7.157147
  H      -4.448216      3.091721      9.305483
  H      -3.545308      4.462129      8.629193
  H      -3.060453      1.465288      8.240121
  H      -1.964595      2.608892      9.065550
  C      -3.932832      0.860559      3.685452
  C      -3.962281     -0.671439      3.845271
  C      -5.286784     -1.270225      3.312060
  C      -5.681553     -0.743174      1.960345
  N      -6.643648      0.179127      1.935014
  C      -6.970422      0.711091      0.728879
  N      -6.443705      0.432841     -0.448401
  C      -5.464823     -0.524279     -0.453135
  C      -4.860287     -0.887464     -1.680798
  C      -3.874087     -1.854317     -1.709708
  C      -3.459069     -2.494493     -0.519615
  C      -4.031255     -2.158039      0.692002
  C      -5.041499     -1.165407      0.754492
  C      -3.129370      6.327350      5.483394
  C      -3.123819      7.128818      4.173755
  C      -4.202223      6.665121      3.192868
  C      -5.614684      6.965686      3.624924
  N      -5.805695      7.837407      4.611945
  C      -7.083111      8.070938      5.006958
  N      -8.190010      7.528568      4.538392
  C      -8.026827      6.640031      3.508170
  C      -9.168963      6.016870      2.949175
  C      -9.026383      5.112816      1.915476
  C      -7.746556      4.802583      1.401994
  C      -6.615971      5.396280      1.929794
  C      -6.729324      6.324393      2.995033
  C      -6.172066      3.469526      7.404401
  C      -6.786975      4.787458      6.911638
  C      -8.315127      4.779080      6.860083
  C      -8.940730      3.948684      5.765133
  N      -8.159439      3.209399      4.985674
  C      -8.748476      2.443337      4.027225
  N     -10.035170      2.340212      3.762353
  C     -10.866148      3.117715      4.525068
  C     -12.257973      3.089615      4.270385
  C     -13.117275      3.871561      5.018276
  C     -12.618941      4.704305      6.045268
  C     -11.264321      4.747420      6.316757
  C     -10.359065      3.958008      5.565287
  H      -3.493896      1.112278      2.696929
  H      -4.965224      1.226910      3.663689
  H      -3.881510     -0.929433      4.913169
  H      -3.107491     -1.137985      3.332377
  H      -5.206244     -2.367957      3.288186
  H      -6.098230     -1.005358      4.003878
  H      -7.765647      1.463851      0.750352
  H      -5.199901     -0.384626     -2.587360
  H      -3.411508     -2.132375     -2.658336
  H      -2.682709     -3.260129     -0.562150
  H      -3.708082     -2.659097      1.605102
  H      -4.142975      6.350731      5.908808
  H      -2.475749      6.835530      6.217207
  H      -2.137029      7.027614      3.693944
  H      -3.267898      8.192375      4.415174
  H      -4.042358      7.127613      2.202794
  H      -4.119520      5.575996      3.044132
  H      -7.196340      8.794150      5.822134
  H     -10.146494      6.266238      3.363898
  H      -9.906577      4.622667      1.496453
  H      -7.652613      4.081531      0.588282
  H      -5.632388      5.141652      1.537124
  H      -6.407764      3.330278      8.475212
  H      -6.657074      2.646249      6.857676
  H      -6.454386      5.614922      7.558684
  H      -6.395490      4.987290      5.905907
  H      -8.738052      4.440248      7.824447
  H      -8.674972      5.814030      6.736259
  H      -8.062636      1.836120      3.425037
  H     -12.618935      2.440296      3.471412
  H     -14.189555      3.849992      4.815843
  H     -13.309863      5.319378      6.624076
  H     -10.888288      5.399329      7.105475
  N      -5.183408      3.688607      4.271358
  H      -6.203013      3.601613      4.139154
97
Coordinates from ORCA-job orca E -6203.742094459298
  N      -3.256488      1.572176      4.755458
  Mo     -3.879425      3.351370      5.426624
  N      -4.719879      3.386835      7.215228
  C      -3.885889      3.466396      8.407167
  C      -2.691590      2.528525      8.246190
  N      -2.055787      2.732352      6.923928
  C      -1.437824      1.498990      6.371941
  C      -1.839285      1.276220      4.914758
  C      -1.147837      3.906637      6.913019
  C      -1.281418      4.647841      5.580652
  N      -2.692404      4.927836      5.337205
  H      -1.213469      1.892469      4.235536
  H      -1.623322      0.222724      4.658363
  H      -0.340132      1.528551      6.483503
  H      -1.809467      0.650392      6.961800
  H      -0.696117      5.583258      5.613210
  H      -0.852860      4.037544      4.766320
  H      -1.464715      4.589349      7.715133
  H      -0.106646      3.597812      7.123629
  H      -4.447813      3.155134      9.306562
  H      -3.538502      4.503652      8.592777
  H      -3.066636      1.496838      8.273799
  H      -1.966274      2.655613      9.071924
  C      -3.938555      0.855954      3.686593
  C      -3.976835     -0.675168      3.847858
  C      -5.297661     -1.268439      3.299138
  C      -5.677281     -0.739772      1.944170
  N      -6.636131      0.185930      1.909677
  C      -6.950165      0.717858      0.700480
  N      -6.413599      0.437735     -0.471931
  C      -5.437770     -0.522439     -0.467657
  C      -4.822975     -0.888019     -1.689481
  C      -3.840618     -1.858894     -1.709036
  C      -3.439817     -2.501185     -0.515295
  C      -4.021706     -2.162447      0.690934
  C      -5.028096     -1.165042      0.744213
  C      -3.114199      6.322524      5.470417
  C      -3.114725      7.117510      4.157052
  C      -4.204770      6.658386      3.186724
  C      -5.611403      6.973252      3.628021
  N      -5.786856      7.850671      4.612778
  C      -7.058929      8.099055      5.015587
  N      -8.174523      7.565418      4.557139
  C      -8.027424      6.670434      3.530140
  C      -9.179244      6.055378      2.982369
  C      -9.052410      5.146195      1.950869
  C      -7.779462      4.822592      1.429288
  C      -6.639422      5.407620      1.946594
  C      -6.736513      6.340465      3.009105
  C      -6.174444      3.477250      7.400485
  C      -6.791728      4.792949      6.905044
  C      -8.320087      4.782372      6.850325
  C      -8.942140      3.948959      5.755437
  N      -8.158187      3.221153      4.967714
  C      -8.744466      2.455732      4.007185
  N     -10.031486      2.342214      3.748040
  C     -10.866125      3.105309      4.520923
  C     -12.259276      3.063256      4.275196
  C     -13.122376      3.830054      5.034318
  C     -12.626709      4.661493      6.063539
  C     -11.270787      4.718620      6.326064
  C     -10.361647      3.944440      5.563439
  H      -3.491580      1.104648      2.700748
  H      -4.966998      1.229606      3.658152
  H      -3.910205     -0.934132      4.916417
  H      -3.118293     -1.146292      3.345540
  H      -5.219691     -2.366447      3.274404
  H      -6.115314     -1.001916      3.982921
  H      -7.743544      1.472885      0.714378
  H      -5.152077     -0.383992     -2.599269
  H      -3.370204     -2.138759     -2.653279
  H      -2.666879     -3.270657     -0.550714
  H      -3.710091     -2.665601      1.606901
  H      -4.123698      6.354662      5.905303
  H      -2.449506      6.829145      6.195249
  H      -2.132447      7.004519      3.670359
  H      -3.247050      8.183759      4.393368
  H      -4.047467      7.114115      2.193187
  H      -4.132046      5.567807      3.043524
  H      -7.159565      8.827745      5.827467
  H     -10.151293      6.315109      3.403541
  H      -9.939939      4.662487      1.539935
  H      -7.698094      4.098308      0.617064
  H      -5.661127      5.141272      1.548499
  H      -6.411466      3.339998      8.471333
  H      -6.656206      2.651053      6.855280
  H      -6.462575      5.621600      7.552277
  H      -6.399039      4.993057      5.899744
  H      -8.743920      4.446854      7.815275
  H      -8.681553      5.816316      6.721604
  H      -8.056307      1.859393      3.396456
  H     -12.618183      2.415459      3.474064
  H     -14.195775      3.796762      4.839475
  H     -13.320629      5.264490      6.651415
  H     -10.896950      5.369799      7.116503
  N      -5.184253      3.690165      4.268211
  H      -6.207344      3.613230      4.151200
97
Coordinates from ORCA-job orca E -6203.742205245630
  N      -3.258130      1.557573      4.768389
  Mo     -3.882766      3.340765      5.425054
  N      -4.722766      3.399221      7.213943
  C      -3.883337      3.525447      8.397765
  C      -2.694401      2.576213      8.268418
  N      -2.060350      2.732847      6.938288
  C      -1.470721      1.473496      6.416276
  C      -1.848082      1.242452      4.954850
  C      -1.135214      3.892640      6.889572
  C      -1.283603      4.621568      5.552264
  N      -2.694379      4.914813      5.327753
  H      -1.201925      1.840052      4.277793
  H      -1.645226      0.182552      4.715101
  H      -0.374781      1.466950      6.551526
  H      -1.884029      0.646134      7.007866
  H      -0.690027      5.552430      5.568112
  H      -0.871714      3.999986      4.737938
  H      -1.425830      4.587112      7.691276
  H      -0.094949      3.568768      7.081008
  H      -4.443512      3.258291      9.311946
  H      -3.527129      4.567498      8.536091
  H      -3.074154      1.547944      8.329443
  H      -1.966473      2.727974      9.087593
  C      -3.928611      0.847592      3.684961
  C      -3.978742     -0.683040      3.842518
  C      -5.297629     -1.268639      3.280369
  C      -5.666377     -0.734190      1.924743
  N      -6.620393      0.196394      1.885912
  C      -6.925183      0.730970      0.675585
  N      -6.384076      0.449505     -0.494265
  C      -5.413574     -0.515942     -0.485870
  C      -4.794841     -0.884267     -1.704974
  C      -3.818879     -1.861223     -1.720580
  C      -3.428070     -2.507393     -0.525407
  C      -4.013321     -2.165894      0.678084
  C      -5.013599     -1.162021      0.727430
  C      -3.103147      6.312993      5.458557
  C      -3.113621      7.099830      4.140984
  C      -4.215591      6.642842      3.184356
  C      -5.616529      6.968536      3.634395
  N      -5.779042      7.846668      4.620572
  C      -7.047107      8.107321      5.028706
  N      -8.169623      7.584731      4.573738
  C      -8.035049      6.687982      3.546709
  C      -9.194713      6.085059      3.001843
  C      -9.080351      5.175269      1.969517
  C      -7.812249      4.837521      1.445170
  C      -6.664878      5.410622      1.959127
  C      -6.749506      6.345116      3.021450
  C      -6.176654      3.480517      7.396303
  C      -6.795524      4.800297      6.912754
  C      -8.323088      4.791118      6.847417
  C      -8.939581      3.958536      5.748881
  N      -8.152114      3.245130      4.951097
  C      -8.735556      2.481442      3.987623
  N     -10.022759      2.355778      3.734695
  C     -10.861172      3.102907      4.518544
  C     -12.255351      3.048004      4.280281
  C     -13.122328      3.798929      5.050697
  C     -12.630042      4.626613      6.084495
  C     -11.273307      4.696542      6.339518
  C     -10.360168      3.939364      5.564711
  H      -3.465279      1.096529      2.706678
  H      -4.953488      1.231304      3.639166
  H      -3.926123     -0.942673      4.911660
  H      -3.117038     -1.159175      3.350574
  H      -5.225266     -2.366924      3.251387
  H      -6.119214     -1.001458      3.959229
  H      -7.715428      1.489541      0.686007
  H      -5.116387     -0.377663     -2.616065
  H      -3.345767     -2.143135     -2.662883
  H      -2.660492     -3.282361     -0.557774
  H      -3.710089     -2.672359      1.595101
  H      -4.106771      6.355879      5.906763
  H      -2.424338      6.817911      6.171411
  H      -2.136964      6.978697      3.644860
  H      -3.236846      8.168669      4.371706
  H      -4.063530      7.091579      2.186591
  H      -4.151618      5.551039      3.045784
  H      -7.137860      8.836911      5.840843
  H     -10.162936      6.355857      3.424941
  H      -9.973878      4.700583      1.561204
  H      -7.740625      4.112854      0.632329
  H      -5.690392      5.133649      1.559004
  H      -6.417819      3.329946      8.464703
  H      -6.652347      2.658610      6.839978
  H      -6.471356      5.622904      7.570100
  H      -6.396497      5.010813      5.911553
  H      -8.753359      4.459584      7.810622
  H      -8.681849      5.825596      6.713085
  H      -8.044572      1.898124      3.367606
  H     -12.611786      2.403366      3.475478
  H     -14.196410      3.755459      4.861529
  H     -13.327133      5.216192      6.682177
  H     -10.901938      5.344752      7.133580
  N      -5.188251      3.675891      4.265913
  H      -6.216145      3.603598      4.180963
97
Coordinates from ORCA-job orca E -6203.742298333491
  N      -3.270294      1.543809      4.774667
  Mo     -3.888811      3.334461      5.414276
  N      -4.729642      3.420650      7.202618
  C      -3.883975      3.576245      8.378702
  C      -2.704031      2.614592      8.274832
  N      -2.067942      2.731034      6.940326
  C      -1.505690      1.449013      6.447703
  C      -1.872062      1.194421      4.987992
  C      -1.124850      3.874304      6.860958
  C      -1.280785      4.592174      5.519889
  N      -2.689275      4.899715      5.308826
  H      -1.202303      1.754562      4.301878
  H      -1.698111      0.123119      4.778970
  H      -0.411214      1.416908      6.593564
  H      -1.945810      0.644707      7.051169
  H      -0.678914      5.518152      5.524723
  H      -0.880729      3.961748      4.706418
  H      -1.393699      4.578700      7.661196
  H      -0.087287      3.533772      7.037388
  H      -4.444660      3.346694      9.302702
  H      -3.516061      4.618523      8.480820
  H      -3.091206      1.591046      8.360695
  H      -1.973816      2.782759      9.088507
  C      -3.935701      0.837612      3.683187
  C      -4.010797     -0.689723      3.847254
  C      -5.322010     -1.262090      3.254793
  C      -5.657008     -0.725365      1.891394
  N      -6.597790      0.217487      1.831556
  C      -6.872214      0.752505      0.614266
  N      -6.313042      0.460421     -0.544357
  C      -5.355587     -0.517494     -0.514551
  C      -4.718759     -0.897821     -1.720684
  C      -3.755563     -1.887120     -1.715039
  C      -3.395249     -2.534245     -0.510587
  C      -3.998321     -2.181106      0.680425
  C      -4.986677     -1.164711      0.707840
  C      -3.081084      6.302829      5.434273
  C      -3.103879      7.078473      4.110584
  C      -4.229301      6.632461      3.177555
  C      -5.617484      6.978958      3.648829
  N      -5.751445      7.861459      4.635467
  C      -7.009098      8.141531      5.062558
  N      -8.145874      7.632886      4.626816
  C      -8.040205      6.731656      3.600567
  C      -9.216624      6.143277      3.075682
  C      -9.131640      5.230459      2.043443
  C      -7.876825      4.873838      1.499877
  C      -6.713671      5.431977      1.993926
  C      -6.768410      6.369709      3.055767
  C      -6.181079      3.502715      7.389433
  C      -6.800968      4.819848      6.899208
  C      -8.327389      4.809517      6.821815
  C      -8.937396      3.965479      5.728492
  N      -8.145898      3.268344      4.919728
  C      -8.726502      2.498686      3.959246
  N     -10.014089      2.351721      3.719413
  C     -10.856812      3.080482      4.515499
  C     -12.252595      3.002261      4.292436
  C     -13.124030      3.734660      5.075542
  C     -12.635101      4.566143      6.107854
  C     -11.277026      4.658758      6.348037
  C     -10.359480      3.921339      5.559551
  H      -3.455623      1.076407      2.710483
  H      -4.952177      1.239290      3.619693
  H      -3.992458     -0.941041      4.919589
  H      -3.141206     -1.180733      3.384668
  H      -5.261935     -2.361092      3.227064
  H      -6.155759     -0.986525      3.915327
  H      -7.652572      1.521341      0.607570
  H      -5.016591     -0.390324     -2.639340
  H      -3.268689     -2.177959     -2.647580
  H      -2.637460     -3.319307     -0.526015
  H      -3.719104     -2.688191      1.604750
  H      -4.076694      6.360429      5.899097
  H      -2.385147      6.806077      6.131720
  H      -2.138436      6.938816      3.597661
  H      -3.205801      8.151496      4.333627
  H      -4.088475      7.074320      2.174733
  H      -4.182987      5.539322      3.041904
  H      -7.077052      8.872531      5.875558
  H     -10.174249      6.429492      3.512697
  H     -10.037883      4.766815      1.650862
  H      -7.828308      4.147054      0.687254
  H      -5.749597      5.140786      1.579084
  H      -6.418194      3.360459      8.460248
  H      -6.657844      2.675252      6.842372
  H      -6.483581      5.644560      7.557160
  H      -6.394118      5.029208      5.900610
  H      -8.764874      4.493271      7.786487
  H      -8.683496      5.842867      6.669163
  H      -8.032902      1.932033      3.326593
  H     -12.606587      2.354882      3.488730
  H     -14.199179      3.673308      4.897604
  H     -13.335739      5.139832      6.716757
  H     -10.908151      5.309281      7.141390
  N      -5.193272      3.674093      4.256248
  H      -6.225705      3.627363      4.195034
97
Coordinates from ORCA-job orca E -6203.742391213923
  N      -3.284147      1.524440      4.785558
  Mo     -3.899315      3.321850      5.407734
  N      -4.737864      3.445427      7.194599
  C      -3.883932      3.647353      8.358136
  C      -2.714685      2.668585      8.292147
  N      -2.081327      2.727737      6.951611
  C      -1.552908      1.420278      6.493383
  C      -1.894642      1.154783      5.029790
  C      -1.116928      3.849678      6.832607
  C      -1.282461      4.548638      5.482160
  N      -2.688820      4.877281      5.288751
  H      -1.202919      1.694636      4.349444
  H      -1.734072      0.078192      4.837583
  H      -0.463828      1.349091      6.666573
  H      -2.039365      0.642121      7.095405
  H      -0.664615      5.464155      5.464373
  H      -0.904669      3.900822      4.671995
  H      -1.357446      4.572644      7.625140
  H      -0.082760      3.491725      6.994055
  H      -4.442960      3.469983      9.294785
  H      -3.503019      4.688522      8.408216
  H      -3.112991      1.653724      8.419949
  H      -1.980262      2.861387      9.096241
  C      -3.936130      0.823148      3.679783
  C      -4.034934     -0.702497      3.842728
  C      -5.342807     -1.257227      3.227278
  C      -5.647077     -0.713646      1.859022
  N      -6.573013      0.242397      1.784837
  C      -6.818809      0.783706      0.563925
  N      -6.244750      0.484761     -0.585499
  C      -5.302179     -0.506834     -0.540801
  C      -4.650676     -0.894533     -1.736818
  C      -3.700821     -1.896281     -1.716397
  C      -3.368601     -2.548890     -0.506582
  C      -3.986934     -2.188974      0.674451
  C      -4.962585     -1.160357      0.686353
  C      -3.057160      6.287034      5.408758
  C      -3.090803      7.052586      4.079328
  C      -4.236160      6.615220      3.167522
  C      -5.612472      6.982027      3.655793
  N      -5.721822      7.868411      4.642301
  C      -6.970079      8.165289      5.085236
  N      -8.119063      7.671863      4.664162
  C      -8.038599      6.768168      3.637841
  C      -9.229744      6.196097      3.127872
  C      -9.170777      5.281399      2.095807
  C      -7.927775      4.905185      1.538216
  C      -6.750762      5.446167      2.017902
  C      -6.779096      6.386815      3.078485
  C      -6.188106      3.524665      7.381492
  C      -6.810077      4.842230      6.892848
  C      -8.335574      4.827550      6.807137
  C      -8.940174      3.974962      5.717625
  N      -8.144205      3.296579      4.896985
  C      -8.720296      2.517799      3.941143
  N     -10.007318      2.343809      3.717240
  C     -10.855195      3.054548      4.524396
  C     -12.251596      2.949107      4.317018
  C     -13.128488      3.663857      5.110392
  C     -12.644445      4.503697      6.138205
  C     -11.285802      4.622148      6.363606
  C     -10.362952      3.903583      5.564048
  H      -3.433028      1.055596      2.717421
  H      -4.945551      1.238125      3.593412
  H      -4.041100     -0.951228      4.915937
  H      -3.163064     -1.206122      3.398308
  H      -5.298153     -2.356842      3.198887
  H      -6.184243     -0.971460      3.873656
  H      -7.586675      1.564741      0.545477
  H      -4.926321     -0.382117     -2.659653
  H      -3.202457     -2.192528     -2.641119
  H      -2.620423     -3.343227     -0.510107
  H      -3.729120     -2.699653      1.603004
  H      -4.043076      6.364274      5.891023
  H      -2.341493      6.785609      6.089446
  H      -2.135850      6.897744      3.551510
  H      -3.175117      8.128587      4.296308
  H      -4.105479      7.048942      2.159576
  H      -4.206787      5.520701      3.036974
  H      -7.018002      8.897757      5.898353
  H     -10.177851      6.497033      3.575749
  H     -10.088327      4.830526      1.714798
  H      -7.899964      4.176259      0.726585
  H      -5.795932      5.140609      1.592253
  H      -6.424442      3.378370      8.452222
  H      -6.662814      2.697396      6.832754
  H      -6.498901      5.665770      7.555143
  H      -6.396239      5.055741      5.897868
  H      -8.777047      4.518425      7.772061
  H      -8.692195      5.859603      6.644418
  H      -8.022740      1.967895      3.298134
  H     -12.601788      2.295455      3.516731
  H     -14.204094      3.582255      4.943780
  H     -13.349310      5.062686      6.755817
  H     -10.920863      5.278346      7.154049
  N      -5.203595      3.663908      4.249469
  H      -6.239803      3.636545      4.220595
97
Coordinates from ORCA-job orca E -6203.742472038364
  N      -3.309525      1.497486      4.798854
  Mo     -3.920589      3.301465      5.404872
  N      -4.748143      3.467557      7.193703
  C      -3.880580      3.704779      8.340790
  C      -2.724684      2.708378      8.304322
  N      -2.098746      2.716756      6.958388
  C      -1.600050      1.390037      6.528889
  C      -1.926710      1.112357      5.064126
  C      -1.115982      3.818636      6.803041
  C      -1.292692      4.497100      5.442029
  N      -2.697372      4.844893      5.264770
  H      -1.220561      1.636201      4.386535
  H      -1.776693      0.031654      4.886397
  H      -0.516326      1.289128      6.721094
  H      -2.122195      0.634983      7.131152
  H      -0.658882      5.400779      5.396470
  H      -0.938915      3.830037      4.636706
  H      -1.329384      4.562571      7.583979
  H      -0.085224      3.445817      6.951850
  H      -4.433360      3.575300      9.289480
  H      -3.484641      4.740725      8.342919
  H      -3.135703      1.704085      8.471742
  H      -1.982790      2.919787      9.096353
  C      -3.951585      0.802523      3.682868
  C      -4.084411     -0.720890      3.845920
  C      -5.386624     -1.249505      3.197991
  C      -5.648755     -0.690879      1.826373
  N      -6.561893      0.275157      1.736927
  C      -6.768354      0.832207      0.515352
  N      -6.166590      0.537927     -0.620899
  C      -5.235721     -0.463635     -0.560315
  C      -4.554866     -0.844969     -1.742000
  C      -3.613532     -1.854369     -1.705407
  C      -3.319680     -2.521072     -0.493245
  C      -3.968367     -2.167984      0.673664
  C      -4.936101     -1.132280      0.668632
  C      -3.042178      6.261748      5.375911
  C      -3.083546      7.018964      4.041214
  C      -4.240358      6.586222      3.141398
  C      -5.610096      6.960697      3.641120
  N      -5.707184      7.845753      4.630760
  C      -6.949923      8.145397      5.086304
  N      -8.104956      7.659568      4.673376
  C      -8.037985      6.760968      3.641492
  C      -9.236852      6.198388      3.138620
  C      -9.192432      5.290245      2.100244
  C      -7.956397      4.909724      1.530288
  C      -6.771746      5.438463      2.005001
  C      -6.785346      6.374041      3.070383
  C      -6.195525      3.555393      7.388697
  C      -6.811439      4.877212      6.901400
  C      -8.336415      4.863763      6.811277
  C      -8.939783      4.000671      5.730110
  N      -8.141258      3.337107      4.900181
  C      -8.713090      2.545478      3.952576
  N      -9.998882      2.343963      3.746553
  C     -10.850789      3.041380      4.561820
  C     -12.247061      2.907235      4.372078
  C     -13.128409      3.608657      5.172543
  C     -12.648588      4.463049      6.190236
  C     -11.289843      4.608266      6.399441
  C     -10.362708      3.903250      5.592815
  H      -3.423005      1.022619      2.731544
  H      -4.952526      1.233648      3.573328
  H      -4.123112     -0.965766      4.919506
  H      -3.211543     -1.242934      3.425210
  H      -5.360838     -2.349527      3.163019
  H      -6.238260     -0.953590      3.826160
  H      -7.525327      1.623168      0.484421
  H      -4.800446     -0.320789     -2.666678
  H      -3.092038     -2.145440     -2.618912
  H      -2.576655     -3.320111     -0.483713
  H      -3.739215     -2.688314      1.604278
  H      -4.019028      6.358941      5.872191
  H      -2.309640      6.756013      6.041639
  H      -2.135200      6.855048      3.504533
  H      -3.157285      8.096579      4.254195
  H      -4.117745      7.018087      2.131676
  H      -4.219227      5.491351      3.010342
  H      -6.987273      8.875323      5.902379
  H     -10.179294      6.500975      3.597292
  H     -10.115998      4.847684      1.723911
  H      -7.940428      4.184609      0.714945
  H      -5.822051      5.129497      1.570342
  H      -6.426235      3.409702      8.460930
  H      -6.678593      2.730797      6.843075
  H      -6.501339      5.697556      7.568069
  H      -6.390002      5.093668      5.910463
  H      -8.780186      4.564145      7.777917
  H      -8.690394      5.895277      6.636976
  H      -8.012273      2.008513      3.302660
  H     -12.593826      2.242537      3.579467
  H     -14.204067      3.505733      5.018875
  H     -13.356868      5.011513      6.813290
  H     -10.928584      5.274737      7.182855
  N      -5.229568      3.647414      4.251270
  H      -6.268554      3.647327      4.257102
97
Coordinates from ORCA-job orca E -6203.742529555805
  N      -3.308076      1.488650      4.794613
  Mo     -3.922409      3.292184      5.401583
  N      -4.749581      3.459631      7.190360
  C      -3.885173      3.679022      8.343077
  C      -2.728648      2.684322      8.295986
  N      -2.100033      2.708768      6.952599
  C      -1.586969      1.390726      6.513788
  C      -1.921812      1.113369      5.050529
  C      -1.123645      3.817865      6.808537
  C      -1.295198      4.495587      5.445317
  N      -2.700768      4.837637      5.259713
  H      -1.224278      1.646603      4.371347
  H      -1.763575      0.034533      4.867951
  H      -0.500216      1.306891      6.694977
  H      -2.091574      0.625765      7.119120
  H      -0.663001      5.400125      5.399145
  H      -0.937231      3.827580      4.642473
  H      -1.346092      4.563144      7.585920
  H      -0.091734      3.452168      6.966174
  H      -4.439227      3.533403      9.288654
  H      -3.491086      4.715266      8.361682
  H      -3.139305      1.677827      8.452104
  H      -1.988811      2.886604      9.092437
  C      -3.950041      0.792667      3.681709
  C      -4.089617     -0.730472      3.851274
  C      -5.390186     -1.256808      3.197622
  C      -5.646095     -0.694512      1.826105
  N      -6.564801      0.265691      1.734760
  C      -6.765770      0.827668      0.514367
  N      -6.153593      0.542750     -0.618703
  C      -5.216804     -0.453192     -0.556242
  C      -4.524519     -0.823953     -1.734588
  C      -3.576752     -1.827481     -1.695704
  C      -3.288294     -2.498637     -0.484862
  C      -3.948535     -2.155920      0.678846
  C      -4.922471     -1.126140      0.671599
  C      -3.049691      6.253924      5.368578
  C      -3.086553      7.011820      4.033735
  C      -4.241232      6.578586      3.130591
  C      -5.610623      6.962111      3.625833
  N      -5.705391      7.858570      4.605490
  C      -6.946896      8.166973      5.058029
  N      -8.103527      7.679625      4.651922
  C      -8.039620      6.769419      3.629850
  C      -9.240387      6.203449      3.135453
  C      -9.199253      5.283432      2.107245
  C      -7.964946      4.895173      1.538987
  C      -6.778335      5.426648      2.006193
  C      -6.788220      6.373196      3.061551
  C      -6.197401      3.553873      7.385878
  C      -6.809125      4.875924      6.893693
  C      -8.335125      4.867089      6.813631
  C      -8.948448      4.002067      5.739839
  N      -8.156204      3.328197      4.912804
  C      -8.734068      2.534477      3.970749
  N     -10.021392      2.340345      3.767913
  C     -10.867512      3.048489      4.580367
  C     -12.264724      2.921554      4.393802
  C     -13.140409      3.633503      5.191236
  C     -12.653511      4.491986      6.202076
  C     -11.293538      4.630159      6.408305
  C     -10.372076      3.913557      5.605379
  H      -3.415956      1.005354      2.731710
  H      -4.949904      1.225549      3.567615
  H      -4.133688     -0.970939      4.925579
  H      -3.216794     -1.257398      3.436549
  H      -5.364521     -2.356872      3.160654
  H      -6.244307     -0.961555      3.822565
  H      -7.527374      1.613937      0.481768
  H      -4.766362     -0.296496     -2.658365
  H      -3.046294     -2.110635     -2.606526
  H      -2.540003     -3.292716     -0.473728
  H      -3.723266     -2.679586      1.608488
  H      -4.029475      6.349527      5.859230
  H      -2.321945      6.750145      6.038057
  H      -2.136228      6.848170      3.500454
  H      -3.161853      8.088979      4.247269
  H      -4.114413      7.005424      2.119442
  H      -4.223866      5.483068      3.005101
  H      -6.981402      8.906875      5.865279
  H     -10.181429      6.511357      3.593438
  H     -10.124349      4.838922      1.736884
  H      -7.951927      4.161398      0.731393
  H      -5.829851      5.111189      1.573425
  H      -6.427597      3.413631      8.458728
  H      -6.685194      2.729232      6.844149
  H      -6.492640      5.697864      7.555427
  H      -6.391330      5.087269      5.900329
  H      -8.773100      4.570483      7.783913
  H      -8.687273      5.899161      6.639454
  H      -8.037079      1.988152      3.324502
  H     -12.616879      2.253668      3.606287
  H     -14.216954      3.535870      5.040470
  H     -13.357424      5.049679      6.821873
  H     -10.927016      5.300207      7.186244
  N      -5.232431      3.635323      4.247397
  H      -6.271390      3.636617      4.246269
97
Coordinates from ORCA-job orca E -6203.742567488205
  N      -3.318816      1.469312      4.795910
  Mo     -3.931373      3.277409      5.391803
  N      -4.754782      3.466770      7.179024
  C      -3.887664      3.702969      8.326385
  C      -2.735522      2.702100      8.294552
  N      -2.109677      2.699792      6.950804
  C      -1.611957      1.370239      6.531013
  C      -1.940796      1.079087      5.069020
  C      -1.122872      3.796141      6.786497
  C      -1.299894      4.465947      5.419391
  N      -2.703341      4.818277      5.241721
  H      -1.231172      1.595310      4.388858
  H      -1.795775     -0.003868      4.901060
  H      -0.527313      1.274174      6.719244
  H      -2.129742      0.619655      7.143099
  H      -0.660423      5.364600      5.361105
  H      -0.954468      3.789214      4.618273
  H      -1.326473      4.551852      7.558964
  H      -0.094022      3.419570      6.937574
  H      -4.440179      3.577491      9.275371
  H      -3.487412      4.737203      8.322888
  H      -3.149057      1.700109      8.470528
  H      -1.993661      2.915858      9.086332
  C      -3.952949      0.776094      3.677538
  C      -4.114684     -0.744276      3.854931
  C      -5.406164     -1.260705      3.174220
  C      -5.632411     -0.694640      1.799234
  N      -6.547282      0.267563      1.691995
  C      -6.720915      0.834202      0.469577
  N      -6.085145      0.552388     -0.651118
  C      -5.152314     -0.446147     -0.572826
  C      -4.436140     -0.814492     -1.737579
  C      -3.493220     -1.821734     -1.682356
  C      -3.233797     -2.499456     -0.468659
  C      -3.917153     -2.158925      0.682175
  C      -4.886182     -1.124629      0.658548
  C      -3.042558      6.236345      5.347508
  C      -3.089423      6.987694      4.009541
  C      -4.257763      6.558292      3.121725
  C      -5.617933      6.963281      3.626690
  N      -5.691983      7.872031      4.596512
  C      -6.925017      8.204447      5.055072
  N      -8.091999      7.728513      4.664902
  C      -8.049576      6.805690      3.653090
  C      -9.262518      6.253230      3.173637
  C      -9.243102      5.322518      2.154161
  C      -8.019289      4.910268      1.580717
  C      -6.821125      5.428602      2.033244
  C      -6.808537      6.385253      3.079114
  C      -6.201777      3.567359      7.376951
  C      -6.808763      4.889983      6.880750
  C      -8.335028      4.885572      6.803341
  C      -8.952665      4.016750      5.735064
  N      -8.164500      3.350729      4.897926
  C      -8.745491      2.555705      3.959092
  N     -10.033266      2.352192      3.769184
  C     -10.876204      3.049263      4.594426
  C     -12.274228      2.909043      4.424543
  C     -13.147033      3.609201      5.235546
  C     -12.656223      4.469226      6.243063
  C     -11.295206      4.620684      6.432809
  C     -10.376698      3.915879      5.616263
  H      -3.397953      0.974663      2.736247
  H      -4.944216      1.223339      3.544253
  H      -4.185373     -0.977095      4.929307
  H      -3.238793     -1.284151      3.464138
  H      -5.386460     -2.360993      3.135945
  H      -6.270575     -0.960844      3.782383
  H      -7.480493      1.621732      0.423641
  H      -4.656545     -0.282663     -2.664222
  H      -2.944437     -2.103394     -2.582750
  H      -2.489618     -3.297153     -0.445318
  H      -3.715053     -2.688334      1.613891
  H      -4.017201      6.340417      5.847343
  H      -2.304807      6.731600      6.006683
  H      -2.146013      6.813916      3.466963
  H      -3.154692      8.066334      4.218162
  H      -4.135913      6.974105      2.105421
  H      -4.253901      5.461583      3.007044
  H      -6.941904      8.954281      5.853663
  H     -10.195247      6.579779      3.635621
  H     -10.177531      4.889007      1.794395
  H      -8.023873      4.169822      0.779139
  H      -5.880857      5.094336      1.596635
  H      -6.432135      3.431480      8.450304
  H      -6.692845      2.742706      6.838304
  H      -6.489727      5.712670      7.540402
  H      -6.390634      5.098234      5.886852
  H      -8.771492      4.595939      7.776298
  H      -8.685125      5.917564      6.623992
  H      -8.051009      2.019729      3.301487
  H     -12.629418      2.240495      3.638961
  H     -14.224364      3.500366      5.098596
  H     -13.357957      5.017882      6.873354
  H     -10.925868      5.292393      7.208157
  N      -5.240837      3.621676      4.237529
  H      -6.280115      3.640714      4.251924
97
Coordinates from ORCA-job orca E -6203.742613302632
  N      -3.317080      1.467934      4.789856
  Mo     -3.936198      3.272713      5.389908
  N      -4.753140      3.457109      7.180177
  C      -3.885274      3.690999      8.327339
  C      -2.728865      2.694842      8.288261
  N      -2.107582      2.697492      6.943689
  C      -1.606400      1.369688      6.521070
  C      -1.938574      1.080621      5.059680
  C      -1.124444      3.795648      6.777798
  C      -1.306920      4.467359      5.412729
  N      -2.711052      4.816650      5.239949
  H      -1.231475      1.600944      4.379694
  H      -1.790993     -0.001341      4.888450
  H      -0.520724      1.277201      6.705249
  H      -2.118454      0.616713      7.134632
  H      -0.669476      5.367302      5.352752
  H      -0.964083      3.791861      4.609592
  H      -1.325576      4.550268      7.552068
  H      -0.094461      3.421016      6.926312
  H      -4.435197      3.557508      9.276423
  H      -3.489074      4.727229      8.328092
  H      -3.137336      1.690736      8.463443
  H      -1.985863      2.909459      9.079064
  C      -3.950514      0.774200      3.673034
  C      -4.114346     -0.745964      3.855080
  C      -5.403069     -1.264157      3.169416
  C      -5.624902     -0.698871      1.793591
  N      -6.540901      0.261882      1.682347
  C      -6.708070      0.829918      0.459612
  N      -6.064209      0.551872     -0.657294
  C      -5.131066     -0.446142     -0.575398
  C      -4.407465     -0.811906     -1.736399
  C      -3.465646     -1.819808     -1.677462
  C      -3.214575     -2.500904     -0.463903
  C      -3.904363     -2.162396      0.683524
  C      -4.872193     -1.126957      0.656326
  C      -3.054534      6.232384      5.352622
  C      -3.104821      6.988508      4.017811
  C      -4.267950      6.553965      3.125691
  C      -5.632642      6.948808      3.627465
  N      -5.715648      7.851430      4.601788
  C      -6.952616      8.176719      5.055311
  N      -8.115537      7.697838      4.656319
  C      -8.063540      6.780552      3.639942
  C      -9.271436      6.227366      3.149152
  C      -9.242293      5.302759      2.124158
  C      -8.013382      4.897253      1.556944
  C      -6.820048      5.417389      2.019978
  C      -6.817524      6.368270      3.071116
  C      -6.199607      3.560935      7.382013
  C      -6.803131      4.886926      6.891566
  C      -8.329708      4.889683      6.820778
  C      -8.954735      4.028448      5.750598
  N      -8.172762      3.357211      4.911927
  C      -8.761158      2.571012      3.970363
  N     -10.050644      2.380202      3.779232
  C     -10.887011      3.080678      4.607851
  C     -12.286297      2.952680      4.438371
  C     -13.152619      3.656557      5.253014
  C     -12.653964      4.508444      6.263581
  C     -11.291644      4.648547      6.452427
  C     -10.379581      3.939679      5.632240
  H      -3.392259      0.967097      2.732293
  H      -4.940164      1.222184      3.536662
  H      -4.189354     -0.975131      4.929769
  H      -3.237091     -1.287439      3.469826
  H      -5.381706     -2.364501      3.131815
  H      -6.270155     -0.964653      3.773838
  H      -7.468635      1.616453      0.410389
  H      -4.622089     -0.278100     -2.663277
  H      -2.911290     -2.099780     -2.574989
  H      -2.471830     -3.299896     -0.438210
  H      -3.709414     -2.695161      1.614885
  H      -4.029978      6.330886      5.852644
  H      -2.318171      6.727701      6.013347
  H      -2.158917      6.824001      3.476580
  H      -3.179337      8.065641      4.230999
  H      -4.145483      6.974258      2.111280
  H      -4.256307      5.457802      3.007751
  H      -6.976803      8.922403      5.857542
  H     -10.208302      6.549054      3.606041
  H     -10.172908      4.868427      1.755702
  H      -8.010141      4.161312      0.751134
  H      -5.875839      5.087973      1.588248
  H      -6.428573      3.422799      8.455377
  H      -6.694012      2.739722      6.841484
  H      -6.478217      5.706944      7.551783
  H      -6.388561      5.095823      5.896165
  H      -8.762972      4.596721      7.794246
  H      -8.676804      5.923666      6.648582
  H      -8.071561      2.034164      3.308630
  H     -12.647562      2.290571      3.650112
  H     -14.230949      3.556658      5.116971
  H     -13.350701      5.060166      6.896766
  H     -10.916299      5.314384      7.230006
  N      -5.250149      3.617266      4.240594
  H      -6.288712      3.639954      4.258773
97
Coordinates from ORCA-job orca E -6203.742650880121
  N      -3.319508      1.458646      4.783570
  Mo     -3.947332      3.261077      5.381545
  N      -4.754548      3.452079      7.174664
  C      -3.883311      3.704763      8.315150
  C      -2.724752      2.709824      8.283556
  N      -2.111425      2.694828      6.936345
  C      -1.619240      1.359999      6.524706
  C      -1.943188      1.070705      5.061979
  C      -1.125199      3.786210      6.751677
  C      -1.320279      4.453129      5.386015
  N      -2.724288      4.807145      5.227380
  H      -1.231367      1.591458      4.387092
  H      -1.794347     -0.011069      4.890692
  H      -0.535915      1.256462      6.717932
  H      -2.143764      0.615127      7.137294
  H      -0.679681      5.350136      5.314598
  H      -0.990286      3.772541      4.582023
  H      -1.310269      4.545541      7.525532
  H      -0.095199      3.407068      6.889667
  H      -4.428855      3.582214      9.268112
  H      -3.488800      4.741571      8.299574
  H      -3.130437      1.707770      8.475989
  H      -1.978937      2.936860      9.068334
  C      -3.945474      0.764947      3.662301
  C      -4.122553     -0.753507      3.849380
  C      -5.406695     -1.265767      3.150103
  C      -5.609394     -0.701220      1.771119
  N      -6.519882      0.263301      1.647529
  C      -6.666907      0.833029      0.422830
  N      -6.007126      0.554364     -0.684421
  C      -5.080426     -0.448560     -0.590360
  C      -4.341116     -0.815970     -1.740975
  C      -3.406064     -1.829080     -1.669634
  C      -3.177121     -2.513921     -0.453675
  C      -3.881802     -2.173463      0.683875
  C      -4.843373     -1.132632      0.643906
  C      -3.063972      6.222325      5.351611
  C      -3.115645      6.987021      4.021643
  C      -4.276817      6.554851      3.126865
  C      -5.642389      6.947182      3.627504
  N      -5.727807      7.843425      4.607137
  C      -6.966138      8.165218      5.060010
  N      -8.127768      7.687264      4.655887
  C      -8.072583      6.774418      3.635582
  C      -9.278405      6.219936      3.141362
  C      -9.245644      5.299114      2.113012
  C      -8.014874      4.897621      1.546692
  C      -6.823606      5.418457      2.013770
  C      -6.825063      6.366521      3.067552
  C      -6.200524      3.553570      7.380000
  C      -6.805146      4.882721      6.900116
  C      -8.332081      4.890183      6.841941
  C      -8.967389      4.035486      5.772550
  N      -8.194026      3.359490      4.929540
  C      -8.792804      2.580915      3.988277
  N     -10.084422      2.400215      3.802040
  C     -10.911709      3.104974      4.635757
  C     -12.312763      2.987587      4.472386
  C     -13.170070      3.695674      5.292774
  C     -12.660576      4.541210      6.303318
  C     -11.296490      4.671216      6.485967
  C     -10.393397      3.957895      5.659735
  H      -3.373961      0.946976      2.727377
  H      -4.929643      1.219724      3.511853
  H      -4.211776     -0.976813      4.924092
  H      -3.244550     -1.302656      3.476981
  H      -5.391292     -2.366226      3.114813
  H      -6.278951     -0.959542      3.743695
  H      -7.423839      1.622502      0.363201
  H      -4.538924     -0.279377     -2.670000
  H      -2.839456     -2.110358     -2.559081
  H      -2.439638     -3.317423     -0.418594
  H      -3.704013     -2.709183      1.617001
  H      -4.038011      6.320077      5.854910
  H      -2.324023      6.711867      6.012791
  H      -2.169166      6.828358      3.479807
  H      -3.193866      8.062616      4.241981
  H      -4.153132      6.978874      2.114062
  H      -4.264104      5.459082      3.005857
  H      -6.992666      8.906242      5.866406
  H     -10.216751      6.537923      3.597870
  H     -10.174705      4.863453      1.742266
  H      -8.008448      4.163359      0.739294
  H      -5.877907      5.090739      1.584094
  H      -6.427894      3.408042      8.452882
  H      -6.694740      2.736006      6.834266
  H      -6.473092      5.699786      7.560493
  H      -6.398438      5.094250      5.901843
  H      -8.757869      4.593572      7.817623
  H      -8.678380      5.925578      6.677900
  H      -8.109968      2.041115      3.322063
  H     -12.682468      2.330311      3.684001
  H     -14.249735      3.603884      5.161609
  H     -13.350343      5.095845      6.941572
  H     -10.912831      5.331917      7.263790
  N      -5.266004      3.605537      4.236919
  H      -6.304081      3.638181      4.270648
97
Coordinates from ORCA-job orca E -6203.742683864976
  N      -3.324516      1.453731      4.770497
  Mo     -3.958789      3.253089      5.370465
  N      -4.755823      3.444161      7.167920
  C      -3.881899      3.701685      8.304875
  C      -2.721389      2.709722      8.270842
  N      -2.114160      2.690779      6.921243
  C      -1.624305      1.354079      6.512394
  C      -1.950133      1.062125      5.051061
  C      -1.128429      3.780937      6.727026
  C      -1.334020      4.448487      5.363452
  N      -2.738700      4.802504      5.214290
  H      -1.236543      1.578920      4.374938
  H      -1.804601     -0.020495      4.882038
  H      -0.540685      1.249938      6.703867
  H      -2.147841      0.611753      7.129008
  H      -0.694019      5.345757      5.288226
  H      -1.009533      3.767942      4.557237
  H      -1.303715      4.539490      7.504205
  H      -0.097541      3.400354      6.855334
  H      -4.424202      3.578329      9.259690
  H      -3.489999      4.739117      8.286501
  H      -3.123889      1.707529      8.469394
  H      -1.973362      2.941878      9.051906
  C      -3.948348      0.759412      3.647990
  C      -4.142921     -0.755802      3.842939
  C      -5.419799     -1.261320      3.125937
  C      -5.593755     -0.704464      1.739990
  N      -6.493541      0.266852      1.593928
  C      -6.613103      0.830352      0.363296
  N      -5.934677      0.540304     -0.729648
  C      -5.018721     -0.469938     -0.612612
  C      -4.260352     -0.849549     -1.746802
  C      -3.335276     -1.869747     -1.652075
  C      -3.135302     -2.549779     -0.428222
  C      -3.858991     -2.197467      0.693620
  C      -4.811146     -1.149254      0.629466
  C      -3.078433      6.216470      5.351597
  C      -3.130940      6.990782      4.026831
  C      -4.292206      6.562418      3.130814
  C      -5.657235      6.952107      3.634502
  N      -5.741635      7.844644      4.617594
  C      -6.979653      8.164346      5.073080
  N      -8.141565      7.688912      4.667096
  C      -8.087227      6.778921      3.644147
  C      -9.293254      6.225221      3.149683
  C      -9.260944      5.305640      2.120329
  C      -8.030431      4.904801      1.552630
  C      -6.839096      5.425683      2.019153
  C      -6.840168      6.372436      3.074313
  C      -6.200560      3.548975      7.379944
  C      -6.803885      4.882687      6.911683
  C      -8.331170      4.894678      6.864337
  C      -8.974132      4.049636      5.791968
  N      -8.206203      3.374864      4.943027
  C      -8.812142      2.604643      3.999720
  N     -10.105147      2.429706      3.817383
  C     -10.926542      3.132953      4.657928
  C     -12.328809      3.021869      4.499595
  C     -13.179955      3.728503      5.327501
  C     -12.663174      4.566144      6.341041
  C     -11.297925      4.690057      6.518685
  C     -10.400964      3.978370      5.684319
  H      -3.367090      0.927888      2.716661
  H      -4.926382      1.224174      3.486639
  H      -4.252337     -0.969847      4.917688
  H      -3.264052     -1.315717      3.489051
  H      -5.413653     -2.362014      3.098184
  H      -6.299058     -0.942908      3.702636
  H      -7.362305      1.625610      0.284877
  H      -4.435722     -0.316279     -2.682232
  H      -2.753678     -2.160253     -2.528789
  H      -2.405129     -3.358908     -0.374668
  H      -3.703157     -2.729014      1.633030
  H      -4.051814      6.310152      5.856560
  H      -2.337518      6.701129      6.015487
  H      -2.184666      6.836078      3.483714
  H      -3.210417      8.064923      4.254088
  H      -4.169385      6.990689      2.119695
  H      -4.278749      5.467046      3.005857
  H      -7.005793      8.902982      5.881643
  H     -10.231342      6.542147      3.607509
  H     -10.190159      4.869623      1.750442
  H      -8.024037      4.170321      0.745401
  H      -5.893741      5.098337      1.588513
  H      -6.423862      3.398486      8.453151
  H      -6.698838      2.735570      6.831825
  H      -6.464243      5.695431      7.573516
  H      -6.405036      5.097972      5.911076
  H      -8.750703      4.590640      7.840481
  H      -8.677154      5.931752      6.711022
  H      -8.134208      2.065423      3.328404
  H     -12.704258      2.370435      3.709072
  H     -14.260486      3.641725      5.200107
  H     -13.348198      5.119164      6.985756
  H     -10.908519      5.344164      7.299115
  N      -5.282669      3.598679      4.232052
  H      -6.319859      3.641861      4.274036
97
Coordinates from ORCA-job orca E -6203.742715681821
  N      -3.321662      1.456425      4.757126
  Mo     -3.963701      3.249766      5.365544
  N      -4.756235      3.434619      7.166039
  C      -3.880967      3.695040      8.301252
  C      -2.718217      2.706160      8.264659
  N      -2.114297      2.689030      6.912884
  C      -1.623783      1.353236      6.501691
  C      -1.946123      1.066981      5.039090
  C      -1.130526      3.781625      6.716799
  C      -1.342568      4.452047      5.355789
  N      -2.748530      4.803361      5.210703
  H      -1.232693      1.588128      4.366372
  H      -1.797583     -0.014563      4.865189
  H      -0.540835      1.247767      6.696510
  H      -2.149972      0.609563      7.114553
  H      -0.704892      5.351138      5.281662
  H      -1.017908      3.774017      4.547615
  H      -1.303173      4.536177      7.498549
  H      -0.098509      3.401874      6.838300
  H      -4.421818      3.569467      9.256819
  H      -3.492336      4.733481      8.283742
  H      -3.118442      1.703128      8.463755
  H      -1.968746      2.940240      9.043536
  C      -3.941458      0.760590      3.632406
  C      -4.140822     -0.753310      3.830974
  C      -5.414262     -1.258591      3.108818
  C      -5.574970     -0.711736      1.717306
  N      -6.467853      0.263590      1.557171
  C      -6.576261      0.817331      0.321094
  N      -5.892868      0.513588     -0.765115
  C      -4.983277     -0.500502     -0.633268
  C      -4.219478     -0.893682     -1.759181
  C      -3.299486     -1.917029     -1.649579
  C      -3.110315     -2.586895     -0.418369
  C      -3.840125     -2.221660      0.695439
  C      -4.787349     -1.170074      0.615831
  C      -3.090706      6.215952      5.358074
  C      -3.143660      6.996594      4.036748
  C      -4.305450      6.569002      3.140717
  C      -5.670397      6.956707      3.646269
  N      -5.754479      7.850386      4.628608
  C      -6.992562      8.170792      5.083537
  N      -8.154522      7.696926      4.676569
  C      -8.100670      6.786144      3.654388
  C      -9.307149      6.234073      3.158997
  C      -9.275114      5.312306      2.131870
  C      -8.044610      4.908434      1.565910
  C      -6.853060      5.429350      2.031668
  C      -6.853711      6.377680      3.085653
  C      -6.200508      3.540274      7.380939
  C      -6.803423      4.876441      6.919040
  C      -8.331099      4.891891      6.879851
  C      -8.981240      4.055638      5.804774
  N      -8.218221      3.379016      4.952809
  C      -8.830719      2.615277      4.008574
  N     -10.125020      2.449343      3.827016
  C     -10.940965      3.156359      4.669752
  C     -12.344159      3.056685      4.511634
  C     -13.189455      3.767763      5.341680
  C     -12.665916      4.598450      6.357588
  C     -11.299712      4.711077      6.535166
  C     -10.408641      3.994991      5.698182
  H      -3.356022      0.924461      2.703098
  H      -4.917277      1.228147      3.465027
  H      -4.257949     -0.962754      4.905924
  H      -3.261096     -1.316344      3.484313
  H      -5.413135     -2.359455      3.089518
  H      -6.296081     -0.931616      3.676786
  H      -7.319950      1.616505      0.231004
  H      -4.386243     -0.367731     -2.700298
  H      -2.713526     -2.217800     -2.519886
  H      -2.383686     -3.398288     -0.352623
  H      -3.692014     -2.744914      1.640715
  H      -4.064180      6.304426      5.862964
  H      -2.351004      6.697852      6.025376
  H      -2.197579      6.844437      3.492753
  H      -3.223893      8.069836      4.267627
  H      -4.183972      6.997898      2.129775
  H      -4.290868      5.473610      3.014819
  H      -7.018648      8.908486      5.892991
  H     -10.245168      6.553188      3.615459
  H     -10.204653      4.876689      1.762316
  H      -8.038234      4.171226      0.761182
  H      -5.908005      5.100986      1.601249
  H      -6.421711      3.386641      8.454275
  H      -6.700519      2.729222      6.831031
  H      -6.457287      5.686984      7.580074
  H      -6.411070      5.092149      5.916022
  H      -8.746292      4.581261      7.855907
  H      -8.676218      5.930576      6.736142
  H      -8.157314      2.074571      3.334016
  H     -12.724972      2.410221      3.719590
  H     -14.270636      3.690424      5.213818
  H     -13.346404      5.154886      7.004127
  H     -10.904723      5.359514      7.317481
  N      -5.290709      3.596777      4.231287
  H      -6.327391      3.644386      4.273136
97
Coordinates from ORCA-job orca E -6203.742740678519
  N      -3.321357      1.462015      4.742394
  Mo     -3.968493      3.249263      5.360197
  N      -4.758483      3.425255      7.163766
  C      -3.881917      3.686412      8.297499
  C      -2.717753      2.699855      8.257787
  N      -2.116365      2.686840      6.904074
  C      -1.624678      1.353271      6.488373
  C      -1.946004      1.069995      5.025106
  C      -1.133664      3.782032      6.710289
  C      -1.349224      4.457263      5.352086
  N      -2.756404      4.805192      5.207559
  H      -1.232050      1.590105      4.352417
  H      -1.799779     -0.011651      4.849966
  H      -0.541791      1.248514      6.683843
  H      -2.151147      0.607466      7.098601
  H      -0.714264      5.358609      5.282203
  H      -1.021596      3.783707      4.541402
  H      -1.305746      4.531801      7.496647
  H      -0.101148      3.402287      6.826092
  H      -4.421723      3.558508      9.253560
  H      -3.495898      4.725877      8.282250
  H      -3.116248      1.695815      8.455208
  H      -1.966287      2.934015      9.034471
  C      -3.940026      0.765908      3.617335
  C      -4.148180     -0.745961      3.820582
  C      -5.417265     -1.248834      3.089930
  C      -5.558230     -0.715076      1.691125
  N      -6.440431      0.266528      1.511863
  C      -6.532321      0.807612      0.268932
  N      -5.843245      0.483932     -0.808044
  C      -4.943864     -0.536429     -0.656177
  C      -4.174228     -0.949588     -1.770893
  C      -3.262769     -1.978365     -1.641228
  C      -3.088638     -2.634066     -0.400226
  C      -3.825254     -2.249780      0.702806
  C      -4.764014     -1.192379      0.602469
  C      -3.100679      6.216895      5.361886
  C      -3.152531      7.002790      4.043535
  C      -4.316489      6.579335      3.147695
  C      -5.680027      6.968109      3.656359
  N      -5.760800      7.860795      4.640180
  C      -6.997541      8.182229      5.097860
  N      -8.161043      7.711794      4.691817
  C      -8.110837      6.802545      3.668279
  C      -9.319541      6.254605      3.173413
  C      -9.291180      5.333209      2.146081
  C      -8.062382      4.925666      1.578854
  C      -6.868837      5.443443      2.043029
  C      -6.865589      6.391527      3.097313
  C      -6.202326      3.532889      7.380057
  C      -6.803185      4.872563      6.925048
  C      -8.331043      4.891388      6.891995
  C      -8.986603      4.063670      5.813499
  N      -8.226764      3.391900      4.954830
  C      -8.843317      2.632899      4.009505
  N     -10.138249      2.466159      3.833652
  C     -10.950890      3.170428      4.682139
  C     -12.354656      3.072681      4.528612
  C     -13.196351      3.782230      5.363669
  C     -12.668570      4.609168      6.380469
  C     -11.301629      4.719433      6.554053
  C     -10.414288      4.005145      5.711595
  H      -3.350924      0.923789      2.689446
  H      -4.912908      1.238089      3.444691
  H      -4.276565     -0.949547      4.895434
  H      -3.267870     -1.314357      3.484365
  H      -5.424604     -2.349838      3.081870
  H      -6.302397     -0.909394      3.645241
  H      -7.266298      1.613796      0.163300
  H      -4.329113     -0.433918     -2.719686
  H      -2.672236     -2.294389     -2.502980
  H      -2.368238     -3.449483     -0.318025
  H      -3.688354     -2.762064      1.655745
  H      -4.074801      6.301242      5.865757
  H      -2.363090      6.696431      6.033098
  H      -2.207297      6.849890      3.498344
  H      -3.229736      8.075498      4.277308
  H      -4.196088      7.009514      2.137290
  H      -4.303519      5.484092      3.019433
  H      -7.020988      8.918050      5.909176
  H     -10.256056      6.576119      3.631254
  H     -10.222394      4.900632      1.777164
  H      -8.058823      4.187704      0.774787
  H      -5.925296      5.113749      1.610297
  H      -6.422865      3.374542      8.452900
  H      -6.704476      2.725581      6.826588
  H      -6.451115      5.679626      7.587043
  H      -6.415261      5.089867      5.920714
  H      -8.743446      4.573735      7.867103
  H      -8.675073      5.931686      6.757765
  H      -8.172681      2.096477      3.328769
  H     -12.738930      2.428970      3.735992
  H     -14.278013      3.706938      5.238750
  H     -13.346312      5.164546      7.030766
  H     -10.902917      5.364667      7.337155
  N      -5.297419      3.599939      4.229410
  H      -6.333700      3.652708      4.268761
97
Coordinates from ORCA-job orca E -6203.742755635050
  N      -3.319757      1.467418      4.734426
  Mo     -3.969584      3.250391      5.360553
  N      -4.760121      3.420643      7.165043
  C      -3.882775      3.680527      8.298533
  C      -2.718111      2.694697      8.256274
  N      -2.117498      2.685909      6.901878
  C      -1.624927      1.354304      6.482350
  C      -1.943822      1.075723      5.017679
  C      -1.135630      3.782860      6.711596
  C      -1.351409      4.461027      5.354687
  N      -2.759048      4.807239      5.209765
  H      -1.230052      1.598503      4.347013
  H      -1.796778     -0.005223      4.839454
  H      -0.542468      1.248703      6.679820
  H      -2.153164      0.606199      7.088210
  H      -0.717754      5.363429      5.287404
  H      -1.021995      3.790008      4.542583
  H      -1.309184      4.530434      7.499526
  H      -0.103016      3.403310      6.826001
  H      -4.421956      3.551380      9.254801
  H      -3.497578      4.720467      8.284911
  H      -3.115978      1.689840      8.450694
  H      -1.965552      2.926968      9.032412
  C      -3.937430      0.770698      3.609390
  C      -4.145271     -0.740913      3.815023
  C      -5.413048     -1.245961      3.083776
  C      -5.550236     -0.719281      1.681962
  N      -6.430317      0.263079      1.496278
  C      -6.519773      0.797386      0.250317
  N      -5.831290      0.465179     -0.824493
  C      -4.933941     -0.556007     -0.665911
  C      -4.165255     -0.977885     -1.777952
  C      -3.255461     -2.007384     -1.641658
  C      -3.082349     -2.655099     -0.396404
  C      -3.818293     -2.262372      0.704176
  C      -4.755420     -1.204144      0.597063
  C      -3.104773      6.218579      5.365378
  C      -3.156621      7.005944      4.048111
  C      -4.321331      6.583994      3.152357
  C      -5.684379      6.973461      3.661959
  N      -5.764066      7.865375      4.646590
  C      -7.000293      8.187261      5.105193
  N      -8.164434      7.718060      4.699433
  C      -8.115402      6.809957      3.674873
  C      -9.324843      6.263720      3.179841
  C      -9.297710      5.343125      2.151710
  C      -8.069509      4.934879      1.583818
  C      -6.875273      5.451199      2.047968
  C      -6.870677      6.398281      3.103031
  C      -6.203873      3.529777      7.381280
  C      -6.802692      4.870987      6.927841
  C      -8.330478      4.892159      6.895338
  C      -8.987628      4.067325      5.815486
  N      -8.228878      3.396772      4.954880
  C      -8.846431      2.638990      4.009222
  N     -10.141500      2.472289      3.834773
  C     -10.953129      3.176071      4.684746
  C     -12.356965      3.078762      4.532522
  C     -13.197681      3.788373      5.368606
  C     -12.668735      4.614752      6.385172
  C     -11.301570      4.724220      6.557835
  C     -10.415285      4.009747      5.714495
  H      -3.347023      0.928131      2.682220
  H      -4.909992      1.242879      3.434869
  H      -4.274893     -0.942605      4.890054
  H      -3.264163     -1.309293      3.480929
  H      -5.421703     -2.347037      3.081649
  H      -6.299010     -0.902598      3.635293
  H      -7.251259      1.605086      0.139461
  H      -4.319331     -0.468171     -2.730086
  H      -2.665669     -2.330140     -2.501421
  H      -2.363241     -3.471092     -0.308722
  H      -3.682229     -2.768883      1.660333
  H      -4.079516      6.301153      5.868538
  H      -2.368638      6.697732      6.038334
  H      -2.211739      6.852678      3.502306
  H      -3.232578      8.078537      4.282551
  H      -4.201334      7.014608      2.142077
  H      -4.309101      5.488894      3.022984
  H      -7.022631      8.922404      5.917182
  H     -10.260808      6.585777      3.638392
  H     -10.229451      4.912112      1.782282
  H      -8.067059      4.197585      0.779120
  H      -5.932103      5.121030      1.614715
  H      -6.425031      3.369441      8.453667
  H      -6.707030      2.724468      6.825844
  H      -6.448691      5.676688      7.590459
  H      -6.414654      5.088217      5.923594
  H      -8.743472      4.572893      7.869694
  H      -8.672935      5.933309      6.763830
  H      -8.176464      2.104546      3.326266
  H     -12.742232      2.435649      3.739903
  H     -14.279479      3.713556      5.244565
  H     -13.345763      5.170498      7.035908
  H     -10.901726      5.369143      7.340656
  N      -5.299051      3.603389      4.231417
  H      -6.335239      3.657634      4.266215
97
Coordinates from ORCA-job orca E -6203.742772160706
  N      -3.317687      1.476539      4.720458
  Mo     -3.971170      3.253452      5.358185
  N      -4.762346      3.413751      7.164045
  C      -3.884009      3.672282      8.297030
  C      -2.718166      2.688026      8.250575
  N      -2.118976      2.685229      6.895372
  C      -1.625584      1.356302      6.470266
  C      -1.942006      1.083344      5.003794
  C      -1.137775      3.783500      6.709739
  C      -1.354190      4.466818      5.355209
  N      -2.762328      4.811390      5.212192
  H      -1.227956      1.608137      4.335159
  H      -1.795525      0.002976      4.822470
  H      -0.543483      1.249427      6.669184
  H      -2.155364      0.605029      7.070790
  H      -0.721749      5.370273      5.291404
  H      -1.024207      3.799966      4.539922
  H      -1.311926      4.528534      7.499716
  H      -0.105118      3.403592      6.821824
  H      -4.421638      3.541033      9.253872
  H      -3.500288      4.712989      8.285065
  H      -3.114472      1.681885      8.441316
  H      -1.964312      2.917858      9.026161
  C      -3.936667      0.778744      3.597469
  C      -4.147689     -0.731693      3.808556
  C      -5.413343     -1.238206      3.074609
  C      -5.540749     -0.723647      1.667502
  N      -6.415314      0.261293      1.468796
  C      -6.496576      0.784151      0.217521
  N      -5.806066      0.437471     -0.851445
  C      -4.914504     -0.586682     -0.679395
  C      -4.144645     -1.023970     -1.784577
  C      -3.240391     -2.056562     -1.634784
  C      -3.074304     -2.691946     -0.382346
  C      -3.811579     -2.284157      0.711897
  C      -4.743335     -1.222635      0.590947
  C      -3.110103      6.221724      5.372137
  C      -3.161994      7.013701      4.058067
  C      -4.327173      6.595590      3.161281
  C      -5.689850      6.983973      3.672704
  N      -5.768972      7.871758      4.660998
  C      -7.004870      8.192247      5.121330
  N      -8.169415      7.724242      4.714822
  C      -8.120844      6.820548      3.686351
  C      -9.330545      6.276460      3.189635
  C      -9.304069      5.360824      2.156922
  C      -8.076222      4.955495      1.586360
  C      -6.881721      5.469638      2.052331
  C      -6.876429      6.411493      3.111899
  C      -6.206049      3.523854      7.379680
  C      -6.802394      4.867737      6.930649
  C      -8.329957      4.892303      6.899195
  C      -8.989691      4.072056      5.817335
  N      -8.233254      3.405337      4.951658
  C      -8.852991      2.651067      4.004650
  N     -10.148394      2.483167      3.834077
  C     -10.957891      3.183230      4.689206
  C     -12.362003      3.084702      4.541349
  C     -13.200778      3.791348      5.382032
  C     -12.669410      4.615801      6.398742
  C     -11.301755      4.726104      6.567445
  C     -10.417483      4.014340      5.719789
  H      -3.344458      0.932979      2.670874
  H      -4.908192      1.252588      3.420399
  H      -4.281035     -0.928845      4.883888
  H      -3.266077     -1.302369      3.479743
  H      -5.426284     -2.339236      3.083032
  H      -6.300960     -0.886128      3.617937
  H      -7.222735      1.595080      0.095845
  H      -4.293280     -0.523436     -2.742429
  H      -2.649669     -2.391219     -2.489348
  H      -2.359518     -3.510500     -0.283742
  H      -3.680992     -2.781740      1.673527
  H      -4.085696      6.301046      5.874564
  H      -2.375867      6.699162      6.048298
  H      -2.217537      6.861481      3.511082
  H      -3.236749      8.085569      4.296056
  H      -4.207586      7.029909      2.152465
  H      -4.315335      5.501068      3.027512
  H      -7.026462      8.924210      5.936198
  H     -10.266140      6.596370      3.650424
  H     -10.235962      4.931735      1.785657
  H      -8.074490      4.222362      0.777867
  H      -5.938623      5.141231      1.617489
  H      -6.428719      3.358263      8.450919
  H      -6.709712      2.722250      6.819399
  H      -6.446149      5.670704      7.595436
  H      -6.413769      5.086485      5.926949
  H      -8.743601      4.570659      7.872480
  H      -8.670061      5.934739      6.771841
  H      -8.184434      2.120705      3.317121
  H     -12.749266      2.443512      3.748157
  H     -14.282904      3.715452      5.261513
  H     -13.344984      5.169588      7.052670
  H     -10.899859      5.369694      7.350328
  N      -5.301372      3.610600      4.231754
  H      -6.337467      3.667135      4.259665
97
Coordinates from ORCA-job orca E -6203.742787045550
  N      -3.316194      1.484454      4.702556
  Mo     -3.975235      3.253854      5.353764
  N      -4.765059      3.405516      7.161416
  C      -3.884977      3.663900      8.293093
  C      -2.717559      2.681782      8.241864
  N      -2.121203      2.683501      6.885286
  C      -1.628269      1.356097      6.455967
  C      -1.941380      1.089115      4.987706
  C      -1.140534      3.782207      6.701229
  C      -1.360437      4.470463      5.349541
  N      -2.769147      4.813923      5.211877
  H      -1.225944      1.616063      4.322384
  H      -1.795475      0.009350      4.803034
  H      -0.546797      1.246457      6.657192
  H      -2.160791      0.602731      7.051337
  H      -0.729057      5.374744      5.287247
  H      -1.032344      3.807158      4.530653
  H      -1.312505      4.525223      7.493494
  H      -0.107784      3.401461      6.809258
  H      -4.420063      3.530704      9.251059
  H      -3.502882      4.705278      8.281388
  H      -3.111563      1.674386      8.430696
  H      -1.962181      2.910356      9.016308
  C      -3.935822      0.784852      3.581085
  C      -4.154517     -0.723351      3.800167
  C      -5.416097     -1.230295      3.059627
  C      -5.527683     -0.729805      1.646296
  N      -6.394732      0.258224      1.429659
  C      -6.461869      0.767947      0.172221
  N      -5.764513      0.405592     -0.887090
  C      -4.880695     -0.622037     -0.696566
  C      -4.104614     -1.076085     -1.790509
  C      -3.208058     -2.112566     -1.622035
  C      -3.056177     -2.735100     -0.361461
  C      -3.799711     -2.310875      0.722285
  C      -4.723939     -1.245075      0.582194
  C      -3.118285      6.223101      5.377772
  C      -3.170659      7.020863      4.067456
  C      -4.336787      6.607602      3.169901
  C      -5.698533      6.995916      3.683979
  N      -5.775581      7.879203      4.676367
  C      -7.010495      8.199207      5.139551
  N      -8.176142      7.733951      4.732600
  C      -8.129619      6.834657      3.700113
  C      -9.340331      6.293525      3.202835
  C      -9.316004      5.382525      2.165816
  C      -8.089285      4.978870      1.591803
  C      -6.893751      5.490067      2.058462
  C      -6.886265      6.427122      3.122196
  C      -6.208373      3.516289      7.378496
  C      -6.802410      4.864020      6.937913
  C      -8.329794      4.892727      6.908791
  C      -8.993098      4.079321      5.823954
  N      -8.239939      3.417052      4.951984
  C      -8.863136      2.669031      4.002427
  N     -10.159146      2.502484      3.835102
  C     -10.965463      3.197531      4.697224
  C     -12.370065      3.099601      4.554007
  C     -13.205812      3.801634      5.401646
  C     -12.670757      4.620786      6.420583
  C     -11.302461      4.730293      6.584873
  C     -10.421228      4.022856      5.730477
  H      -3.338630      0.932064      2.656582
  H      -4.904188      1.262628      3.397815
  H      -4.296157     -0.913017      4.875716
  H      -3.272510     -1.299153      3.481478
  H      -5.435039     -2.331082      3.079978
  H      -6.306720     -0.867355      3.590811
  H      -7.181921      1.581937      0.035402
  H      -4.242363     -0.585169     -2.754947
  H      -2.612446     -2.460160     -2.468008
  H      -2.347396     -3.556955     -0.247941
  H      -3.679977     -2.798896      1.690227
  H      -4.094155      6.299397      5.880322
  H      -2.384788      6.697915      6.056621
  H      -2.226784      6.870174      3.518960
  H      -3.244363      8.091769      4.310041
  H      -4.217570      7.045891      2.162718
  H      -4.326169      5.513656      3.031614
  H      -7.030197      8.928410      5.956908
  H     -10.274983      6.611974      3.666566
  H     -10.248647      4.955614      1.793955
  H      -8.089463      4.249452      0.779965
  H      -5.951356      5.162446      1.621426
  H      -6.431434      3.343394      8.448509
  H      -6.713093      2.719537      6.812341
  H      -6.443423      5.662665      7.606505
  H      -6.414086      5.086787      5.935016
  H      -8.743195      4.567632      7.880989
  H      -8.667360      5.936693      6.787118
  H      -8.196980      2.143706      3.308820
  H     -12.760284      2.462911      3.758649
  H     -14.288380      3.725959      5.284965
  H     -13.344008      5.171210      7.079746
  H     -10.897645      5.369978      7.369448
  N      -5.307507      3.615177      4.231829
  H      -6.343189      3.676761      4.254020
97
Coordinates from ORCA-job orca E -6203.742832132148
  N      -3.312925      1.506886      4.657206
  Mo     -3.983519      3.259452      5.338150
  N      -4.769610      3.388244      7.150037
  C      -3.885823      3.644315      8.279343
  C      -2.714589      2.667557      8.215645
  N      -2.124317      2.681401      6.856189
  C      -1.632499      1.357778      6.415412
  C      -1.940165      1.105732      4.943400
  C      -1.144491      3.780930      6.677156
  C      -1.372920      4.483132      5.333807
  N      -2.783006      4.824395      5.210331
  H      -1.221951      1.637653      4.285342
  H      -1.796067      0.027462      4.749871
  H      -0.552135      1.242496      6.620082
  H      -2.169692      0.599200      6.999733
  H      -0.743772      5.389292      5.276720
  H      -1.049883      3.829612      4.505229
  H      -1.310856      4.517437      7.476635
  H      -0.111425      3.398400      6.775302
  H      -4.415194      3.503790      9.239402
  H      -3.507852      4.687268      8.270811
  H      -3.103292      1.657093      8.398932
  H      -1.956480      2.892611      8.988373
  C      -3.938383      0.803167      3.541649
  C      -4.176378     -0.698994      3.779768
  C      -5.428589     -1.206417      3.024423
  C      -5.500263     -0.743258      1.596241
  N      -6.345366      0.253096      1.333589
  C      -6.376306      0.727715      0.061244
  N      -5.662922      0.324001     -0.972224
  C      -4.801551     -0.712779     -0.734183
  C      -4.010965     -1.210907     -1.798030
  C      -3.136985     -2.257812     -1.581528
  C      -3.022970     -2.846973     -0.301239
  C      -3.781221     -2.379503      0.754247
  C      -4.682994     -1.302013      0.564865
  C      -3.135330      6.230013      5.395633
  C      -3.188646      7.045588      4.096661
  C      -4.356690      6.645550      3.196020
  C      -5.716825      7.029592      3.717769
  N      -5.790404      7.899817      4.721761
  C      -7.023621      8.215395      5.192271
  N      -8.190934      7.755659      4.783123
  C      -8.147837      6.869436      3.739137
  C      -9.360076      6.334524      3.239267
  C      -9.339386      5.437117      2.190180
  C      -8.114695      5.041093      1.606747
  C      -6.917590      5.546410      2.075898
  C      -6.906416      6.469228      3.151964
  C      -6.212111      3.497356      7.371240
  C      -6.804063      4.852919      6.952339
  C      -8.331158      4.887782      6.930025
  C      -9.001688      4.091128      5.837298
  N      -8.255048      3.441699      4.950103
  C      -8.885415      2.709734      3.993073
  N     -10.182661      2.545955      3.832128
  C     -10.982551      3.227005      4.711098
  C     -12.388173      3.130257      4.577273
  C     -13.217732      3.818798      5.442026
  C     -12.675193      4.622983      6.468727
  C     -11.305667      4.730946      6.623990
  C     -10.430586      4.036621      5.752653
  H      -3.333886      0.933073      2.619501
  H      -4.900075      1.290886      3.348019
  H      -4.337668     -0.870126      4.855571
  H      -3.294335     -1.287587      3.485316
  H      -5.464414     -2.305763      3.074972
  H      -6.325218     -0.815414      3.524872
  H      -7.079083      1.549339     -0.114513
  H      -4.119657     -0.745075     -2.778494
  H      -2.529979     -2.639388     -2.404461
  H      -2.331895     -3.677716     -0.149462
  H      -3.690453     -2.842360      1.737600
  H      -4.111709      6.297272      5.898605
  H      -2.403398      6.696513      6.082072
  H      -2.245961      6.900944      3.544471
  H      -3.260773      8.113247      4.353638
  H      -4.238785      7.096972      2.194428
  H      -4.347408      5.553522      3.043490
  H      -7.040282      8.935042      6.018058
  H     -10.293059      6.646843      3.710528
  H     -10.273152      5.014487      1.816323
  H      -8.118082      4.322151      0.785668
  H      -5.976505      5.223875      1.632142
  H      -6.434739      3.306684      8.438394
  H      -6.717998      2.711074      6.791790
  H      -6.439992      5.641481      7.630213
  H      -6.418156      5.087148      5.951131
  H      -8.742176      4.552097      7.899548
  H      -8.665278      5.934562      6.823423
  H      -8.224328      2.196609      3.285674
  H     -12.784347      2.505787      3.775211
  H     -14.301144      3.743656      5.332995
  H     -13.343647      5.163090      7.141192
  H     -10.895103      5.359306      7.414682
  N      -5.320374      3.632130      4.227122
  H      -6.354729      3.705903      4.234661
97
Coordinates from ORCA-job orca E -6203.742856721637
  N      -3.308182      1.535043      4.606879
  Mo     -3.990211      3.268875      5.320978
  N      -4.773694      3.369864      7.136673
  C      -3.886566      3.620559      8.264589
  C      -2.711149      2.650102      8.185504
  N      -2.126391      2.680539      6.823575
  C      -1.634666      1.362229      6.368109
  C      -1.937290      1.128040      4.892046
  C      -1.147901      3.781583      6.653084
  C      -1.383947      4.500487      5.319698
  N      -2.795451      4.838749      5.211099
  H      -1.216818      1.666428      4.242069
  H      -1.794641      0.051772      4.687679
  H      -0.555260      1.241608      6.575390
  H      -2.175442      0.596631      6.939668
  H      -0.757492      5.408942      5.270269
  H      -1.065554      3.859051      4.480101
  H      -1.310231      4.510008      7.460756
  H      -0.114386      3.397961      6.742088
  H      -4.410017      3.469553      9.226256
  H      -3.513139      4.665204      8.262244
  H      -3.094144      1.635873      8.359712
  H      -1.950846      2.869209      8.957721
  C      -3.942298      0.826332      3.499390
  C      -4.198270     -0.669165      3.757759
  C      -5.441739     -1.179184      2.990552
  C      -5.475242     -0.758384      1.548370
  N      -6.297325      0.244151      1.238097
  C      -6.293754      0.678792     -0.048628
  N      -5.566739      0.231322     -1.054310
  C      -4.728910     -0.812298     -0.767045
  C      -3.926384     -1.356829     -1.798576
  C      -3.076232     -2.411965     -1.532275
  C      -2.998760     -2.963082     -0.232639
  C      -3.769198     -2.450003      0.792510
  C      -4.647259     -1.363007      0.551973
  C      -3.152016      6.239912      5.417856
  C      -3.205290      7.075593      4.132051
  C      -4.374457      6.690618      3.226847
  C      -5.733460      7.068344      3.756300
  N      -5.804615      7.923007      4.773589
  C      -7.036503      8.231885      5.251765
  N      -8.204920      7.776971      4.839560
  C      -8.164136      6.906225      3.782398
  C      -9.377140      6.376640      3.279236
  C      -9.359019      5.495465      2.216202
  C      -8.135947      5.110688      1.622110
  C      -6.937947      5.610911      2.094555
  C      -6.924203      6.516634      3.185033
  C      -6.215498      3.476141      7.361520
  C      -6.805993      4.839169      6.965451
  C      -8.332700      4.879221      6.948542
  C      -9.008862      4.099970      5.846869
  N      -8.267744      3.465278      4.944388
  C      -8.904149      2.750786      3.978482
  N     -10.202421      2.589342      3.822521
  C     -10.996882      3.253890      4.718696
  C     -12.403316      3.157169      4.593191
  C     -13.227726      3.829501      5.475591
  C     -12.678977      4.617153      6.511582
  C     -11.308477      4.724731      6.658782
  C     -10.438457      4.046210      5.770042
  H      -3.333509      0.939287      2.578085
  H      -4.898161      1.323328      3.298083
  H      -4.376590     -0.820952      4.833689
  H      -3.316746     -1.269619      3.486384
  H      -5.495250     -2.275718      3.074162
  H      -6.342602     -0.759205      3.459137
  H      -6.978639      1.505906     -0.264873
  H      -4.006979     -0.919642     -2.794821
  H      -2.459755     -2.829305     -2.330454
  H      -2.326422     -3.800999     -0.041143
  H      -3.706204     -2.884001      1.791093
  H      -4.129421      6.296654      5.920227
  H      -2.422606      6.697010      6.113480
  H      -2.263417      6.938211      3.576608
  H      -3.276091      8.139279      4.405472
  H      -4.257312      7.157865      2.232358
  H      -4.365892      5.601130      3.057355
  H      -7.051015      8.940275      6.087187
  H     -10.308790      6.680132      3.758894
  H     -10.293301      5.076246      1.839892
  H      -8.141763      4.404422      0.790183
  H      -5.997783      5.295941      1.643286
  H      -6.438105      3.266429      8.425173
  H      -6.721731      2.700832      6.767865
  H      -6.438243      5.617137      7.653657
  H      -6.421443      5.086073      5.966762
  H      -8.742214      4.532355      7.914645
  H      -8.663693      5.928525      6.857225
  H      -8.247371      2.251057      3.257605
  H     -12.804454      2.546235      3.783224
  H     -14.311787      3.753841      5.373493
  H     -13.343423      5.144761      7.197826
  H     -10.893236      5.340601      7.456785
  N      -5.331387      3.654123      4.221645
  H      -6.363916      3.739674      4.210002
97
Coordinates from ORCA-job orca E -6203.742413331570
  N      -3.315961      1.524497      4.617263
  Mo     -3.993052      3.268874      5.299254
  N      -4.770934      3.387150      7.112594
  C      -3.888833      3.647109      8.242634
  C      -2.715617      2.672455      8.189506
  N      -2.124576      2.683397      6.828099
  C      -1.633898      1.358270      6.383955
  C      -1.943457      1.112038      4.913855
  C      -1.141192      3.790659      6.652840
  C      -1.383143      4.503470      5.320087
  N      -2.796639      4.842486      5.190044
  H      -1.218397      1.638664      4.259586
  H      -1.807936      0.034158      4.711566
  H      -0.554386      1.249291      6.592431
  H      -2.175065      0.604823      6.972537
  H      -0.758699      5.413443      5.275902
  H      -1.048975      3.856643      4.489844
  H      -1.302084      4.504543      7.473978
  H      -0.107788      3.408336      6.733894
  H      -4.427711      3.501235      9.197782
  H      -3.516670      4.691560      8.244527
  H      -3.105497      1.663238      8.378050
  H      -1.956494      2.909456      8.956509
  C      -3.933650      0.821804      3.496913
  C      -4.199292     -0.673151      3.741821
  C      -5.435113     -1.153885      2.951570
  C      -5.415605     -0.721546      1.512736
  N      -6.164750      0.329407      1.192201
  C      -6.112526      0.768110     -0.091733
  N      -5.402825      0.273249     -1.088459
  C      -4.637285     -0.820807     -0.788910
  C      -3.858811     -1.419735     -1.809998
  C      -3.082410     -2.527696     -1.533047
  C      -3.056946     -3.082336     -0.232103
  C      -3.806585     -2.517473      0.781977
  C      -4.607437     -1.374291      0.529513
  C      -3.141876      6.248213      5.397106
  C      -3.197969      7.077118      4.104008
  C      -4.383164      6.688626      3.214569
  C      -5.733486      7.077532      3.759188
  N      -5.784855      7.947312      4.767354
  C      -7.009694      8.270575      5.254283
  N      -8.185842      7.834907      4.851739
  C      -8.168174      6.954958      3.803517
  C      -9.396141      6.450140      3.307284
  C      -9.400376      5.550756      2.262193
  C      -8.187624      5.123689      1.674058
  C      -6.976507      5.605102      2.132257
  C      -6.938576      6.531591      3.205402
  C      -6.213424      3.481235      7.346148
  C      -6.821017      4.839881      6.958288
  C      -8.351327      4.856021      6.958688
  C      -9.036863      4.096325      5.847444
  N      -8.294471      3.502023      4.919275
  C      -8.933496      2.797461      3.945490
  N     -10.229939      2.613160      3.807933
  C     -11.024225      3.248761      4.726903
  C     -12.430490      3.141034      4.613231
  C     -13.252782      3.787065      5.516151
  C     -12.702145      4.557206      6.565414
  C     -11.331578      4.674162      6.702747
  C     -10.464773      4.025876      5.789015
  H      -3.324106      0.926838      2.575064
  H      -4.885309      1.321399      3.285731
  H      -4.410884     -0.825609      4.812771
  H      -3.319900     -1.284659      3.489077
  H      -5.519834     -2.249861      3.016080
  H      -6.335059     -0.720615      3.409310
  H      -6.735500      1.640386     -0.313250
  H      -3.897353     -0.980407     -2.807591
  H      -2.485898     -2.985452     -2.323969
  H      -2.442732     -3.961783     -0.033060
  H      -3.789514     -2.954300      1.781333
  H      -4.115346      6.311993      5.902724
  H      -2.406000      6.706512      6.083308
  H      -2.260592      6.930490      3.544593
  H      -3.260681      8.142730      4.368990
  H      -4.276898      7.139552      2.212540
  H      -4.384586      5.596767      3.056958
  H      -7.009858      8.979885      6.089884
  H     -10.319705      6.783901      3.781972
  H     -10.346369      5.151422      1.892978
  H      -8.208500      4.396166      0.860616
  H      -6.047011      5.265250      1.676744
  H      -6.419913      3.275995      8.413975
  H      -6.720590      2.699026      6.762605
  H      -6.449223      5.614394      7.646694
  H      -6.460722      5.099703      5.955000
  H      -8.739319      4.475393      7.922209
  H      -8.700192      5.901425      6.899591
  H      -8.282420      2.327521      3.198138
  H     -12.832230      2.540693      3.795545
  H     -14.336876      3.707254      5.419235
  H     -13.364613      5.063315      7.269239
  H     -10.914860      5.274294      7.512294
  N      -5.330951      3.659624      4.191128
  H      -6.361039      3.756919      4.227356
97
Coordinates from ORCA-job orca E -6203.742752862547
  N      -3.310227      1.562726      4.557287
  Mo     -3.995667      3.287466      5.277565
  N      -4.771942      3.371952      7.094450
  C      -3.886607      3.619109      8.224614
  C      -2.710178      2.649986      8.149992
  N      -2.123726      2.684870      6.786733
  C      -1.632356      1.367087      6.322162
  C      -1.939804      1.142638      4.847683
  C      -1.141572      3.793707      6.626101
  C      -1.389143      4.527875      5.305530
  N      -2.803950      4.864828      5.192839
  H      -1.213525      1.677134      4.201492
  H      -1.806571      0.067274      4.631879
  H      -0.553050      1.253692      6.529924
  H      -2.173834      0.603467      6.896997
  H      -0.766731      5.439640      5.271519
  H      -1.061029      3.895629      4.461938
  H      -1.300430      4.497603      7.456266
  H      -0.107767      3.410735      6.700028
  H      -4.418858      3.457452      9.180815
  H      -3.517906      4.664664      8.238088
  H      -3.095370      1.636217      8.323024
  H      -1.949697      2.874884      8.919316
  C      -3.945406      0.854711      3.449839
  C      -4.235921     -0.630792      3.719672
  C      -5.464016     -1.112931      2.918513
  C      -5.404320     -0.733291      1.466288
  N      -6.127236      0.318827      1.090502
  C      -6.038089      0.707386     -0.207395
  N      -5.314137      0.164461     -1.168440
  C      -4.575841     -0.931219     -0.811685
  C      -3.785187     -1.580796     -1.791465
  C      -3.037410     -2.692545     -1.456417
  C      -3.053860     -3.200276     -0.136594
  C      -3.815708     -2.585258      0.838537
  C      -4.587450     -1.436790      0.526443
  C      -3.154231      6.264719      5.425520
  C      -3.210044      7.118629      4.149092
  C      -4.395850      6.748926      3.253194
  C      -5.745573      7.125731      3.808061
  N      -5.795937      7.972827      4.835184
  C      -7.019755      8.283188      5.332669
  N      -8.196229      7.850895      4.926125
  C      -8.179425      6.993629      3.859008
  C      -9.407028      6.492970      3.358459
  C      -9.412418      5.618910      2.291712
  C      -8.200797      5.213389      1.686524
  C      -6.989746      5.690013      2.150142
  C      -6.950797      6.589874      3.245679
  C      -6.213935      3.458225      7.330978
  C      -6.823784      4.823721      6.972123
  C      -8.353622      4.839938      6.974210
  C      -9.038337      4.093970      5.853453
  N      -8.296497      3.514996      4.915084
  C      -8.935596      2.824537      3.931764
  N     -10.232127      2.640294      3.792586
  C     -11.026137      3.258157      4.723578
  C     -12.432378      3.146192      4.612160
  C     -13.254785      3.773616      5.528136
  C     -12.704208      4.529250      6.587734
  C     -11.333702      4.650131      6.722743
  C     -10.466531      4.019856      5.796719
  H      -3.334592      0.938374      2.527004
  H      -4.890028      1.366930      3.233531
  H      -4.464352     -0.759067      4.790236
  H      -3.360415     -1.258103      3.492879
  H      -5.571716     -2.203880      3.020830
  H      -6.364760     -0.645461      3.339949
  H      -6.641386      1.580237     -0.476466
  H      -3.791892     -1.177162     -2.804770
  H      -2.431302     -3.189538     -2.215765
  H      -2.462619     -4.083858      0.108625
  H      -3.830653     -2.986461      1.852746
  H      -4.129007      6.315762      5.930219
  H      -2.421265      6.711422      6.122808
  H      -2.273306      6.982157      3.586035
  H      -3.271914      8.178847      4.435352
  H      -4.290769      7.222204      2.261264
  H      -4.396496      5.660776      3.072229
  H      -7.018902      8.975706      6.182105
  H     -10.329704      6.810342      3.846065
  H     -10.358106      5.222401      1.918769
  H      -8.223002      4.506468      0.855269
  H      -6.060713      5.365337      1.682628
  H      -6.420901      3.228094      8.393708
  H      -6.718753      2.688485      6.729262
  H      -6.452946      5.585477      7.675381
  H      -6.463108      5.102894      5.974142
  H      -8.741336      4.448933      7.933427
  H      -8.702321      5.886169      6.927102
  H      -8.284427      2.367164      3.176616
  H     -12.834163      2.558012      3.785722
  H     -14.338812      3.689668      5.433788
  H     -13.366731      5.020993      7.301659
  H     -10.917458      5.239639      7.540250
  N      -5.337627      3.694388      4.182940
  H      -6.366160      3.802277      4.192501
97
Coordinates from ORCA-job orca E -6203.739504657986
  N      -3.297667      1.565830      4.540238
  Mo     -4.000455      3.275315      5.290239
  N      -4.780615      3.357272      7.106267
  C      -3.899254      3.601346      8.236522
  C      -2.720346      2.632641      8.156221
  N      -2.132293      2.673097      6.795992
  C      -1.637947      1.355042      6.338673
  C      -1.929149      1.139569      4.845641
  C      -1.155908      3.780048      6.631689
  C      -1.399559      4.517318      5.305731
  N      -2.810437      4.854742      5.189955
  H      -1.188968      1.679227      4.201671
  H      -1.803099      0.057624      4.627633
  H      -0.550492      1.235186      6.561593
  H      -2.190091      0.585944      6.915436
  H      -0.781787      5.431944      5.265103
  H      -1.067381      3.883503      4.466666
  H      -1.313079      4.486588      7.458614
  H      -0.122244      3.392463      6.705993
  H      -4.430524      3.437708      9.193234
  H      -3.530823      4.646418      8.247170
  H      -3.102738      1.619791      8.322850
  H      -1.963190      2.847380      8.927832
  C      -3.926025      0.853267      3.424903
  C      -4.243133     -0.636557      3.710878
  C      -5.466952     -1.120988      2.877123
  C      -5.383378     -0.749494      1.410752
  N      -6.122932      0.299095      1.004415
  C      -6.019110      0.680090     -0.305788
  N      -5.266754      0.139777     -1.251536
  C      -4.513895     -0.949761     -0.864824
  C      -3.698479     -1.595188     -1.826690
  C      -2.940963     -2.702004     -1.461253
  C      -2.971255     -3.207172     -0.128024
  C      -3.755009     -2.595530      0.831109
  C      -4.539291     -1.452270      0.488718
  C      -3.171630      6.250639      5.413170
  C      -3.232832      7.098682      4.134281
  C      -4.418940      6.725757      3.241673
  C      -5.767923      7.106664      3.795193
  N      -5.814800      7.953306      4.819149
  C      -7.036741      8.272366      5.313915
  N      -8.216673      7.843126      4.907700
  C      -8.203077      6.982754      3.844305
  C      -9.432440      6.483889      3.345768
  C      -9.441284      5.611732      2.278686
  C      -8.231594      5.207046      1.674377
  C      -7.017470      5.679759      2.138727
  C      -6.975177      6.576603      3.233449
  C      -6.221369      3.459808      7.335612
  C      -6.813123      4.835938      6.993068
  C      -8.341450      4.874784      7.001766
  C      -9.036352      4.130857      5.884218
  N      -8.303781      3.540602      4.938381
  C      -8.954651      2.857260      3.957360
  N     -10.257227      2.688465      3.826199
  C     -11.042845      3.311290      4.767524
  C     -12.454888      3.208104      4.671993
  C     -13.268996      3.840012      5.601608
  C     -12.704004      4.591729      6.657264
  C     -11.327751      4.704565      6.776435
  C     -10.468919      4.067973      5.838615
  H      -3.281824      0.924558      2.516263
  H      -4.861162      1.384976      3.182726
  H      -4.505172     -0.754615      4.783455
  H      -3.355071     -1.280910      3.517824
  H      -5.574632     -2.219415      2.994641
  H      -6.389034     -0.643026      3.274023
  H      -6.637987      1.546601     -0.601282
  H      -3.696386     -1.193255     -2.851201
  H      -2.316024     -3.196460     -2.206887
  H      -2.372444     -4.087549      0.141641
  H      -3.778520     -2.994753      1.856122
  H      -4.145011      6.292560      5.920285
  H      -2.441797      6.704294      6.107769
  H      -2.296650      6.956301      3.569012
  H      -3.288486      8.159831      4.415971
  H      -4.310352      7.193212      2.247090
  H      -4.420424      5.637456      3.068824
  H      -7.032699      8.969075      6.157405
  H     -10.354673      6.803461      3.833715
  H     -10.388942      5.217588      1.905921
  H      -8.257442      4.505602      0.842277
  H      -6.088903      5.350608      1.674443
  H      -6.437444      3.221216      8.390311
  H      -6.729444      2.707204      6.723333
  H      -6.430400      5.587990      7.705089
  H      -6.452150      5.122397      5.996362
  H      -8.730684      4.495310      7.964355
  H      -8.674924      5.925674      6.948880
  H      -8.310250      2.393602      3.198136
  H     -12.868358      2.624377      3.846816
  H     -14.357755      3.761021      5.521354
  H     -13.360028      5.087467      7.381225
  H     -10.900034      5.292225      7.590473
  N      -5.377646      3.674811      4.215486
  H      -6.451718      3.781928      4.241673
97
Coordinates from ORCA-job orca E -6203.737612867034
  N      -3.304255      1.555532      4.556527
  Mo     -4.000248      3.260536      5.306811
  N      -4.789238      3.351578      7.123308
  C      -3.906692      3.592663      8.245014
  C      -2.728796      2.628164      8.157426
  N      -2.148828      2.668179      6.803228
  C      -1.657672      1.358262      6.346984
  C      -1.940987      1.146026      4.854626
  C      -1.175686      3.757455      6.630512
  C      -1.405131      4.487103      5.293692
  N      -2.811721      4.834877      5.189420
  H      -1.211536      1.694673      4.221365
  H      -1.804259      0.074403      4.639526
  H      -0.578833      1.227515      6.567100
  H      -2.206046      0.589971      6.903085
  H      -0.780419      5.393325      5.232442
  H      -1.092320      3.846169      4.456557
  H      -1.331006      4.491160      7.428939
  H      -0.145345      3.357585      6.720015
  H      -4.426829      3.438314      9.201228
  H      -3.534847      4.629088      8.240045
  H      -3.107764      1.618551      8.327287
  H      -1.966197      2.837204      8.926200
  C      -3.934104      0.841276      3.447499
  C      -4.262503     -0.637428      3.739646
  C      -5.481294     -1.142774      2.897582
  C      -5.425360     -0.772772      1.436877
  N      -6.202452      0.228887      1.050401
  C      -6.112156      0.627102     -0.248223
  N      -5.345350      0.152150     -1.196699
  C      -4.563365     -0.891797     -0.834520
  C      -3.732747     -1.464713     -1.803692
  C      -2.944749     -2.523591     -1.462312
  C      -2.960701     -3.047759     -0.147205
  C      -3.756814     -2.505025      0.819207
  C      -4.574360     -1.414005      0.502764
  C      -3.176429      6.229254      5.395087
  C      -3.250682      7.067634      4.111625
  C      -4.425168      6.692645      3.224720
  C      -5.769817      7.078841      3.766312
  N      -5.822663      7.935524      4.776715
  C      -7.042973      8.268590      5.263114
  N      -8.219295      7.826809      4.864450
  C      -8.193287      6.945065      3.815685
  C      -9.408990      6.424340      3.329639
  C      -9.406609      5.531331      2.271661
  C      -8.197535      5.132837      1.668943
  C      -6.995750      5.625353      2.125385
  C      -6.964996      6.538325      3.210301
  C      -6.227753      3.460377      7.349096
  C      -6.803493      4.840623      7.009596
  C      -8.323299      4.896616      7.012353
  C      -9.007964      4.142366      5.900729
  N      -8.285070      3.532318      4.986166
  C      -8.931615      2.850720      4.009603
  N     -10.227702      2.696698      3.851625
  C     -11.004803      3.323784      4.764357
  C     -12.407239      3.221868      4.645605
  C     -13.216536      3.860323      5.548643
  C     -12.655681      4.615192      6.596492
  C     -11.288247      4.726960      6.735779
  C     -10.433236      4.083125      5.828069
  H      -3.281250      0.902733      2.550903
  H      -4.863623      1.365184      3.192797
  H      -4.511670     -0.742146      4.814320
  H      -3.375791     -1.278344      3.548963
  H      -5.568377     -2.231836      3.022348
  H      -6.403377     -0.678011      3.289821
  H      -6.760470      1.451104     -0.528441
  H      -3.742896     -1.047486     -2.814037
  H      -2.303060     -2.964591     -2.212840
  H      -2.335082     -3.891104      0.104059
  H      -3.759115     -2.919190      1.829905
  H      -4.148142      6.275313      5.910000
  H      -2.443310      6.691389      6.082990
  H      -2.318226      6.934764      3.538525
  H      -3.315176      8.129299      4.390273
  H      -4.312577      7.161017      2.229979
  H      -4.427665      5.607674      3.058356
  H      -7.040196      8.980902      6.092181
  H     -10.332288      6.743334      3.816885
  H     -10.343509      5.117320      1.909491
  H      -8.216733      4.421073      0.842873
  H      -6.063948      5.292259      1.668950
  H      -6.451901      3.214509      8.402100
  H      -6.741326      2.715090      6.726827
  H      -6.419520      5.598160      7.722447
  H      -6.424607      5.116948      6.015005
  H      -8.725920      4.538931      7.968366
  H      -8.639423      5.946060      6.944097
  H      -8.288167      2.385243      3.281899
  H     -12.818914      2.637699      3.825157
  H     -14.298468      3.781193      5.454133
  H     -13.308871      5.115481      7.299438
  H     -10.864284      5.317866      7.544182
  N      -5.376306      3.625738      4.267978
  H      -6.424001      3.725355      4.280375
97
Coordinates from ORCA-job orca E -6203.736639693788
  N      -3.330549      1.565355      4.521022
  Mo     -4.018041      3.269298      5.285859
  N      -4.796931      3.343288      7.111317
  C      -3.906185      3.578053      8.239405
  C      -2.731686      2.606183      8.131307
  N      -2.157864      2.654984      6.765876
  C      -1.675119      1.343854      6.279540
  C      -1.969696      1.148167      4.807178
  C      -1.174299      3.751582      6.602973
  C      -1.410591      4.493585      5.283937
  N      -2.822239      4.842351      5.187194
  H      -1.253024      1.691763      4.181435
  H      -1.833028      0.086817      4.584028
  H      -0.607257      1.208627      6.484004
  H      -2.216050      0.571549      6.816767
  H      -0.778720      5.400849      5.238917
  H      -1.102856      3.862103      4.432868
  H      -1.322400      4.476639      7.417331
  H      -0.142774      3.354764      6.677071
  H      -4.422401      3.413180      9.204021
  H      -3.530538      4.625521      8.245687
  H      -3.118954      1.587270      8.295296
  H      -1.960311      2.809860      8.900478
  C      -3.962914      0.859063      3.416655
  C      -4.284297     -0.602049      3.702455
  C      -5.488279     -1.105296      2.875497
  C      -5.422800     -0.750263      1.432041
  N      -6.196613      0.255768      1.047961
  C      -6.094014      0.634298     -0.235954
  N      -5.304685      0.128822     -1.174908
  C      -4.513316     -0.925622     -0.812799
  C      -3.642786     -1.537867     -1.771522
  C      -2.837747     -2.609621     -1.427817
  C      -2.876573     -3.108584     -0.124927
  C      -3.715615     -2.526299      0.830760
  C      -4.547486     -1.421615      0.510697
  C      -3.176335      6.240942      5.408735
  C      -3.233803      7.085103      4.130850
  C      -4.406141      6.712733      3.232643
  C      -5.758294      7.096278      3.774417
  N      -5.818474      7.953721      4.798150
  C      -7.047598      8.273085      5.286583
  N      -8.222891      7.819023      4.880915
  C      -8.188414      6.940749      3.820217
  C      -9.402811      6.406994      3.325183
  C      -9.394119      5.521355      2.257912
  C      -8.176443      5.136292      1.652667
  C      -6.974689      5.638472      2.117006
  C      -6.952992      6.547898      3.210775
  C      -6.237872      3.446249      7.345637
  C      -6.815761      4.831633      7.016420
  C      -8.340557      4.888900      7.022158
  C      -9.034746      4.143001      5.905771
  N      -8.314010      3.521280      4.965350
  C      -8.972352      2.842224      3.987209
  N     -10.276513      2.699380      3.852074
  C     -11.050487      3.341531      4.791083
  C     -12.459414      3.253635      4.694104
  C     -13.264769      3.903505      5.621000
  C     -12.692938      4.655636      6.672621
  C     -11.318874      4.754759      6.790811
  C     -10.467101      4.099170      5.856813
  H      -3.325543      0.919926      2.517242
  H      -4.891687      1.376386      3.171817
  H      -4.521591     -0.700061      4.766770
  H      -3.421777     -1.235836      3.506373
  H      -5.582440     -2.182995      2.993316
  H      -6.388883     -0.643742      3.266596
  H      -6.740801      1.465669     -0.515794
  H      -3.636618     -1.139984     -2.772925
  H      -2.169575     -3.078493     -2.170371
  H      -2.242437     -3.961546      0.129573
  H      -3.735573     -2.922325      1.832559
  H      -4.156083      6.293124      5.918523
  H      -2.442203      6.697233      6.104202
  H      -2.295065      6.951252      3.563269
  H      -3.298059      8.149668      4.416765
  H      -4.289747      7.185245      2.237159
  H      -4.408072      5.623153      3.058325
  H      -7.052406      8.984206      6.124924
  H     -10.327660      6.708055      3.812753
  H     -10.331288      5.098462      1.889907
  H      -8.189297      4.425989      0.819215
  H      -6.037737      5.317826      1.659291
  H      -6.461118      3.189489      8.403970
  H      -6.753437      2.698246      6.717804
  H      -6.434662      5.581219      7.731969
  H      -6.434769      5.115721      6.022838
  H      -8.747509      4.521557      7.983349
  H      -8.655979      5.947606      6.963203
  H      -8.329632      2.363658      3.233699
  H     -12.879592      2.670631      3.871111
  H     -14.350334      3.833549      5.542084
  H     -13.342664      5.162530      7.394814
  H     -10.886614      5.342940      7.602446
  N      -5.387408      3.644959      4.255312
  H      -6.370346      3.741094      4.273870
97
Coordinates from ORCA-job orca E -6203.738104357725
  N      -3.313674      1.562534      4.508065
  Mo     -4.000216      3.270867      5.272025
  N      -4.783303      3.355654      7.083977
  C      -3.894674      3.590960      8.226295
  C      -2.724159      2.609726      8.136343
  N      -2.139812      2.651376      6.765665
  C      -1.658868      1.325274      6.285803
  C      -1.945737      1.128298      4.806560
  C      -1.142322      3.756804      6.603143
  C      -1.381784      4.489647      5.281200
  N      -2.795615      4.838588      5.175223
  H      -1.211238      1.675149      4.176857
  H      -1.813482      0.050911      4.578793
  H      -0.582301      1.187093      6.501026
  H      -2.219742      0.553040      6.841063
  H      -0.749014      5.394969      5.238428
  H      -1.068118      3.851816      4.433222
  H      -1.293842      4.479612      7.424467
  H      -0.111822      3.369054      6.681699
  H      -4.421918      3.427971      9.193190
  H      -3.512951      4.643450      8.234295
  H      -3.118805      1.589775      8.302078
  H      -1.961500      2.813062      8.915930
  C      -3.945366      0.859873      3.398156
  C      -4.285259     -0.607739      3.700921
  C      -5.492093     -1.071892      2.879757
  C      -5.398516     -0.707684      1.420547
  N      -6.141525      0.338127      0.991156
  C      -6.021297      0.713412     -0.313254
  N      -5.239683      0.164308     -1.235279
  C      -4.484180     -0.928222     -0.824143
  C      -3.638132     -1.587648     -1.759171
  C      -2.877925     -2.698565     -1.365383
  C      -2.937556     -3.192439     -0.035117
  C      -3.750946     -2.566020      0.898701
  C      -4.537373     -1.419788      0.526071
  C      -3.138920      6.239878      5.399429
  C      -3.198968      7.087359      4.123062
  C      -4.398963      6.725254      3.229115
  C      -5.745740      7.130133      3.792127
  N      -5.774410      7.985461      4.812015
  C      -6.991399      8.318075      5.311921
  N      -8.181265      7.892326      4.924559
  C      -8.187929      7.024683      3.870567
  C      -9.432917      6.526492      3.396637
  C      -9.463577      5.653312      2.340865
  C      -8.258685      5.238244      1.719607
  C      -7.029963      5.707957      2.162690
  C      -6.968020      6.607634      3.247186
  C      -6.227633      3.468308      7.309634
  C      -6.822766      4.843535      6.967892
  C      -8.355734      4.875459      6.968628
  C      -9.052994      4.115660      5.862908
  N      -8.319253      3.507463      4.917880
  C      -8.969706      2.807084      3.947892
  N     -10.273193      2.634555      3.825903
  C     -11.060387      3.266246      4.768702
  C     -12.471191      3.146091      4.685334
  C     -13.285191      3.776954      5.614394
  C     -12.720239      4.546678      6.656327
  C     -11.345674      4.679939      6.764118
  C     -10.486086      4.042127      5.827496
  H      -3.294356      0.907216      2.497806
  H      -4.869797      1.396703      3.143497
  H      -4.540568     -0.708524      4.763047
  H      -3.430839     -1.261168      3.519056
  H      -5.612932     -2.160605      3.004682
  H      -6.391991     -0.588345      3.269566
  H      -6.640444      1.578038     -0.630255
  H      -3.614752     -1.195184     -2.782641
  H      -2.236249     -3.198984     -2.090222
  H      -2.345560     -4.071448      0.257519
  H      -3.796781     -2.953742      1.923293
  H      -4.111356      6.296263      5.908769
  H      -2.399656      6.688083      6.092750
  H      -2.267079      6.944850      3.558253
  H      -3.249531      8.144739      4.409402
  H      -4.290513      7.189650      2.236481
  H      -4.417575      5.634517      3.055731
  H      -6.973100      9.024433      6.144331
  H     -10.347978      6.850788      3.895835
  H     -10.422016      5.258734      1.987144
  H      -8.302970      4.534070      0.892746
  H      -6.107475      5.370340      1.693165
  H      -6.451847      3.219275      8.363190
  H      -6.733856      2.722694      6.686203
  H      -6.448006      5.587247      7.676411
  H      -6.459475      5.132835      5.980060
  H      -8.743189      4.504303      7.939179
  H      -8.698040      5.925724      6.902052
  H      -8.319221      2.329359      3.186182
  H     -12.885314      2.550361      3.870636
  H     -14.370802      3.678963      5.543569
  H     -13.374136      5.039040      7.377855
  H     -10.918515      5.280992      7.566831
  N      -5.403111      3.676102      4.219400
  H      -6.461051      3.788758      4.248002
97
Coordinates from ORCA-job orca E -6203.737923743699
  N      -3.313583      1.551873      4.538061
  Mo     -4.003907      3.261544      5.283530
  N      -4.784657      3.349339      7.095589
  C      -3.897293      3.591214      8.215754
  C      -2.727813      2.627831      8.137542
  N      -2.150055      2.664438      6.785424
  C      -1.661874      1.352077      6.329065
  C      -1.947103      1.133995      4.836570
  C      -1.171893      3.757851      6.618179
  C      -1.410602      4.485722      5.285905
  N      -2.818471      4.832627      5.182272
  H      -1.206762      1.681729      4.200012
  H      -1.813060      0.052385      4.612793
  H      -0.577910      1.224273      6.554697
  H      -2.220759      0.582806      6.895517
  H      -0.786701      5.388289      5.236256
  H      -1.098345      3.849165      4.445249
  H      -1.329223      4.480486      7.425259
  H      -0.144795      3.365887      6.705026
  H      -4.418813      3.439451      9.166402
  H      -3.523871      4.621069      8.215849
  H      -3.107590      1.625600      8.305344
  H      -1.968670      2.840925      8.903472
  C      -3.952267      0.839593      3.430765
  C      -4.288425     -0.651704      3.722290
  C      -5.505790     -1.148573      2.879716
  C      -5.410348     -0.772506      1.417099
  N      -6.148333      0.247358      1.011378
  C      -6.004620      0.640322     -0.293160
  N      -5.224178      0.140444     -1.231527
  C      -4.482263     -0.920512     -0.848950
  C      -3.635136     -1.520502     -1.803640
  C      -2.874729     -2.598638     -1.443168
  C      -2.937829     -3.118248     -0.117801
  C      -3.755011     -2.550055      0.834380
  C      -4.541219     -1.438653      0.496877
  C      -3.171206      6.235611      5.393150
  C      -3.234190      7.082609      4.110774
  C      -4.422663      6.716614      3.224809
  C      -5.766236      7.116813      3.781118
  N      -5.806900      7.975372      4.798560
  C      -7.020743      8.308412      5.296649
  N      -8.199391      7.875644      4.905042
  C      -8.191703      6.998520      3.849650
  C      -9.419189      6.490879      3.367004
  C      -9.432208      5.593071      2.303438
  C      -8.229499      5.175425      1.689995
  C      -7.019556      5.659062      2.140902
  C      -6.972043      6.579864      3.231116
  C      -6.223573      3.454016      7.334753
  C      -6.808055      4.840969      6.988296
  C      -8.336312      4.888929      6.998443
  C      -9.033498      4.131093      5.896684
  N      -8.310339      3.526393      4.971791
  C      -8.963712      2.832719      4.004734
  N     -10.261288      2.659232      3.868183
  C     -11.040558      3.294477      4.793338
  C     -12.450181      3.192644      4.694938
  C     -13.261536      3.850038      5.607927
  C     -12.695799      4.623742      6.649651
  C     -11.320370      4.731431      6.770548
  C     -10.464409      4.071246      5.849177
  H      -3.308833      0.898401      2.528687
  H      -4.880322      1.371588      3.184111
  H      -4.548718     -0.761618      4.795087
  H      -3.393062     -1.300223      3.531190
  H      -5.608735     -2.254032      2.993055
  H      -6.440885     -0.673756      3.272774
  H      -6.625990      1.481496     -0.586211
  H      -3.602982     -1.109028     -2.821491
  H      -2.211691     -3.060698     -2.183087
  H      -2.326904     -3.976705      0.146745
  H      -3.799775     -2.957192      1.853775
  H      -4.139866      6.295981      5.900386
  H      -2.438436      6.683157      6.082436
  H      -2.302033      6.941103      3.539023
  H      -3.291945      8.147913      4.390326
  H      -4.314006      7.186137      2.230524
  H      -4.435539      5.625423      3.050650
  H      -7.010431      9.022984      6.132804
  H     -10.337688      6.821521      3.864850
  H     -10.375209      5.185457      1.944839
  H      -8.258926      4.453351      0.861548
  H      -6.095137      5.316427      1.672580
  H      -6.440453      3.211746      8.395616
  H      -6.738046      2.699617      6.720944
  H      -6.426583      5.603505      7.696909
  H      -6.433514      5.119999      5.986165
  H      -8.732311      4.526171      7.966239
  H      -8.659931      5.943512      6.929458
  H      -8.320752      2.362832      3.260702
  H     -12.864940      2.594264      3.879981
  H     -14.349817      3.775498      5.526017
  H     -13.350936      5.144087      7.362038
  H     -10.893010      5.338384      7.573849
  N      -5.381283      3.647413      4.229168
  H      -6.447890      3.755895      4.244331
97
Coordinates from ORCA-job orca E -6203.735875864752
  N      -3.318752      1.569645      4.523615
  Mo     -4.010105      3.274827      5.277564
  N      -4.789186      3.357721      7.100087
  C      -3.906025      3.602609      8.231566
  C      -2.731336      2.630174      8.141938
  N      -2.153416      2.672390      6.776100
  C      -1.662137      1.360318      6.302572
  C      -1.952850      1.153346      4.818527
  C      -1.176811      3.776311      6.611508
  C      -1.416326      4.513320      5.287568
  N      -2.827814      4.852418      5.184552
  H      -1.225483      1.699231      4.188107
  H      -1.811077      0.085117      4.592520
  H      -0.584428      1.234871      6.515874
  H      -2.208582      0.589956      6.858938
  H      -0.788938      5.423153      5.247533
  H      -1.100662      3.883348      4.441915
  H      -1.332648      4.491886      7.428411
  H      -0.143778      3.390905      6.690660
  H      -4.429766      3.440283      9.194466
  H      -3.535731      4.649071      8.238031
  H      -3.114717      1.613177      8.312691
  H      -1.969716      2.846929      8.913531
  C      -3.953702      0.860088      3.412726
  C      -4.295653     -0.612993      3.693754
  C      -5.510182     -1.101413      2.849249
  C      -5.414199     -0.745153      1.404664
  N      -6.155200      0.284541      0.998012
  C      -6.039715      0.666354     -0.287153
  N      -5.279207      0.146411     -1.205824
  C      -4.519270     -0.929022     -0.821270
  C      -3.687568     -1.553487     -1.756882
  C      -2.922388     -2.643099     -1.395271
  C      -2.962955     -3.150270     -0.089557
  C      -3.762204     -2.558252      0.843468
  C      -4.555840     -1.434587      0.504520
  C      -3.179374      6.248653      5.402792
  C      -3.237429      7.088735      4.123404
  C      -4.414882      6.716030      3.238373
  C      -5.754799      7.096354      3.784653
  N      -5.801553      7.943239      4.796439
  C      -7.017397      8.260728      5.291912
  N      -8.191652      7.821331      4.899893
  C      -8.174078      6.956588      3.849422
  C      -9.391346      6.443542      3.367998
  C      -9.399018      5.570635      2.312571
  C      -8.198015      5.179071      1.706451
  C      -6.994092      5.659727      2.154828
  C      -6.953035      6.558168      3.236385
  C      -6.226673      3.453877      7.337427
  C      -6.814225      4.826951      7.004795
  C      -8.338062      4.872177      7.007249
  C      -9.028478      4.130818      5.899969
  N      -8.306999      3.540001      4.985498
  C      -8.955911      2.857849      4.016427
  N     -10.247188      2.687138      3.867165
  C     -11.021818      3.309072      4.778396
  C     -12.420886      3.201748      4.663840
  C     -13.226896      3.828230      5.563978
  C     -12.667780      4.580127      6.608725
  C     -11.302965      4.697728      6.744117
  C     -10.451329      4.066208      5.836032
  H      -3.311475      0.917382      2.512000
  H      -4.881632      1.389859      3.164433
  H      -4.555009     -0.716411      4.760427
  H      -3.419910     -1.262214      3.505244
  H      -5.628404     -2.184835      2.961462
  H      -6.421335     -0.624436      3.228460
  H      -6.666730      1.518313     -0.582077
  H      -3.676922     -1.149897     -2.761191
  H      -2.281290     -3.123381     -2.121099
  H      -2.353758     -4.019082      0.176226
  H      -3.791118     -2.957733      1.847543
  H      -4.155570      6.305226      5.910592
  H      -2.442915      6.701709      6.092301
  H      -2.302461      6.950321      3.555931
  H      -3.298587      8.149846      4.402599
  H      -4.306716      7.184200      2.244366
  H      -4.418743      5.634328      3.068426
  H      -7.012840      8.962785      6.126845
  H     -10.306893      6.750989      3.858260
  H     -10.338829      5.165205      1.956126
  H      -8.223564      4.479547      0.886871
  H      -6.070591      5.336441      1.689983
  H      -6.439907      3.204776      8.389672
  H      -6.739839      2.702851      6.720696
  H      -6.435264      5.575553      7.718089
  H      -6.444211      5.114837      6.014889
  H      -8.734178      4.505884      7.959648
  H      -8.662272      5.916756      6.945684
  H      -8.316368      2.391833      3.284776
  H     -12.829940      2.616428      3.846959
  H     -14.306869      3.745739      5.470630
  H     -13.319471      5.073442      7.312749
  H     -10.882130      5.287180      7.551719
  N      -5.372586      3.650139      4.237592
  H      -6.373064      3.745907      4.260437
97
Coordinates from ORCA-job orca E -6203.737135920055
  N      -3.323868      1.578820      4.503660
  Mo     -4.009450      3.283196      5.271207
  N      -4.790186      3.356356      7.089392
  C      -3.899612      3.588549      8.226438
  C      -2.727023      2.604551      8.128004
  N      -2.146108      2.651962      6.756301
  C      -1.667107      1.333650      6.267910
  C      -1.960188      1.144584      4.795733
  C      -1.150371      3.754196      6.598427
  C      -1.387502      4.497550      5.281590
  N      -2.802834      4.852031      5.181838
  H      -1.236462      1.686038      4.170639
  H      -1.828326      0.080007      4.567733
  H      -0.602958      1.197395      6.476622
  H      -2.214179      0.571489      6.808973
  H      -0.748066      5.406514      5.244498
  H      -1.073857      3.861426      4.428730
  H      -1.301446      4.467974      7.428422
  H      -0.115102      3.359554      6.671048
  H      -4.428236      3.424172      9.192863
  H      -3.517894      4.642034      8.239212
  H      -3.125922      1.581652      8.291674
  H      -1.958174      2.805644      8.903300
  C      -3.955067      0.878178      3.395965
  C      -4.294979     -0.573927      3.689086
  C      -5.490177     -1.043017      2.855601
  C      -5.386187     -0.701545      1.400977
  N      -6.113894      0.339873      0.973445
  C      -5.986715      0.698767     -0.320977
  N      -5.207669      0.134581     -1.236866
  C      -4.462510     -0.957768     -0.827135
  C      -3.619022     -1.634902     -1.757224
  C      -2.880850     -2.741694     -1.365326
  C      -2.953608     -3.214479     -0.044222
  C      -3.762002     -2.570553      0.884423
  C      -4.530123     -1.427576      0.513848
  C      -3.147779      6.252312      5.413215
  C      -3.204734      7.102263      4.137108
  C      -4.391791      6.739171      3.236095
  C      -5.744112      7.125076      3.793231
  N      -5.785618      7.978476      4.829707
  C      -7.017767      8.298919      5.334624
  N      -8.210231      7.857061      4.931680
  C      -8.197898      6.989603      3.857559
  C      -9.436719      6.476896      3.363520
  C      -9.449035      5.607274      2.290990
  C      -8.230804      5.211810      1.672341
  C      -7.005331      5.693948      2.133133
  C      -6.961487      6.589613      3.233613
  C      -6.231506      3.461259      7.322771
  C      -6.826208      4.837115      6.996974
  C      -8.354297      4.872756      7.001905
  C      -9.050185      4.124154      5.882218
  N      -8.317876      3.514274      4.917346
  C      -8.971574      2.820950      3.936802
  N     -10.279129      2.658628      3.824287
  C     -11.061152      3.291337      4.781792
  C     -12.470656      3.181159      4.700310
  C     -13.279629      3.807096      5.639489
  C     -12.711133      4.561867      6.690400
  C     -11.337933      4.687782      6.796739
  C     -10.482891      4.056155      5.849299
  H      -3.311154      0.925832      2.496115
  H      -4.874922      1.412906      3.145710
  H      -4.557446     -0.664221      4.747114
  H      -3.450180     -1.222091      3.516485
  H      -5.616559     -2.114203      2.980530
  H      -6.377491     -0.557962      3.231186
  H      -6.591876      1.559787     -0.636309
  H      -3.585895     -1.257538     -2.775073
  H      -2.246311     -3.254075     -2.085222
  H      -2.378680     -4.090186      0.247894
  H      -3.817777     -2.944789      1.901962
  H      -4.126343      6.303716      5.925779
  H      -2.407860      6.703318      6.111818
  H      -2.269396      6.965122      3.571109
  H      -3.261337      8.158890      4.429062
  H      -4.280765      7.214255      2.243455
  H      -4.397863      5.651780      3.053672
  H      -7.010338      8.999227      6.182217
  H     -10.359360      6.784211      3.858602
  H     -10.404355      5.201858      1.923193
  H      -8.259884      4.511111      0.833658
  H      -6.072320      5.372104      1.662395
  H      -6.447944      3.205155      8.376363
  H      -6.740797      2.715511      6.697897
  H      -6.450360      5.576650      7.713538
  H      -6.463994      5.135534      6.010325
  H      -8.743993      4.491100      7.967421
  H      -8.691662      5.926139      6.949982
  H      -8.329252      2.347063      3.167218
  H     -12.887011      2.593483      3.878114
  H     -14.364319      3.716994      5.569754
  H     -13.360847      5.046570      7.419405
  H     -10.909367      5.276992      7.607544
  N      -5.403508      3.684207      4.241341
  H      -6.419320      3.787649      4.287509
97
Coordinates from ORCA-job orca E -6203.737487530571
  N      -3.326150      1.549775      4.519123
  Mo     -4.009964      3.261102      5.267054
  N      -4.787542      3.351192      7.083751
  C      -3.896249      3.589078      8.210594
  C      -2.729170      2.616235      8.127615
  N      -2.153361      2.653194      6.765286
  C      -1.669464      1.334320      6.299632
  C      -1.960664      1.123627      4.813572
  C      -1.170019      3.753180      6.598822
  C      -1.412488      4.486542      5.273390
  N      -2.822441      4.832050      5.173220
  H      -1.223227      1.667577      4.178923
  H      -1.827732      0.044089      4.587489
  H      -0.584538      1.200922      6.518458
  H      -2.232122      0.562231      6.865966
  H      -0.787394      5.389363      5.232517
  H      -1.100773      3.855889      4.425959
  H      -1.324512      4.473207      7.414968
  H      -0.140786      3.365449      6.680077
  H      -4.419666      3.434435      9.167004
  H      -3.518057      4.626792      8.215495
  H      -3.114417      1.606047      8.298603
  H      -1.965395      2.830036      8.896946
  C      -3.966680      0.846476      3.410597
  C      -4.316255     -0.631416      3.707605
  C      -5.524961     -1.112011      2.862688
  C      -5.403833     -0.743447      1.396481
  N      -6.126811      0.296251      0.973868
  C      -5.961548      0.679596     -0.335490
  N      -5.157435      0.143274     -1.266079
  C      -4.426930     -0.940484     -0.861876
  C      -3.551792     -1.581892     -1.805094
  C      -2.792926     -2.684246     -1.419018
  C      -2.885570     -3.187041     -0.084462
  C      -3.738582     -2.576868      0.856837
  C      -4.519612     -1.441665      0.492031
  C      -3.173342      6.232623      5.393126
  C      -3.245515      7.082162      4.112708
  C      -4.441198      6.722321      3.230572
  C      -5.777784      7.119116      3.790942
  N      -5.815565      7.968726      4.805052
  C      -7.020740      8.295280      5.300929
  N      -8.192392      7.871365      4.909595
  C      -8.189432      7.008096      3.858902
  C      -9.415411      6.513029      3.378171
  C      -9.434499      5.627704      2.320884
  C      -8.238510      5.209032      1.709930
  C      -7.030394      5.681762      2.159617
  C      -6.978821      6.590903      3.243746
  C      -6.226760      3.460253      7.327637
  C      -6.809081      4.846842      6.990502
  C      -8.337804      4.891363      7.003634
  C      -9.041822      4.135781      5.900922
  N      -8.316759      3.525295      4.956060
  C      -8.977560      2.827973      3.990790
  N     -10.284930      2.658214      3.873713
  C     -11.064091      3.300188      4.813261
  C     -12.480206      3.197884      4.730977
  C     -13.288483      3.855920      5.657501
  C     -12.710339      4.628679      6.694744
  C     -11.329500      4.737695      6.801201
  C     -10.477484      4.077106      5.866933
  H      -3.320040      0.896651      2.508605
  H      -4.888566      1.385883      3.158005
  H      -4.583405     -0.732991      4.774665
  H      -3.437982     -1.285468      3.528360
  H      -5.643955     -2.211680      2.984084
  H      -6.451139     -0.623781      3.243109
  H      -6.565750      1.538148     -0.644995
  H      -3.499216     -1.180725     -2.829150
  H      -2.112980     -3.174669     -2.147686
  H      -2.281313     -4.059894      0.202717
  H      -3.805727     -2.971354      1.883246
  H      -4.139872      6.289787      5.905685
  H      -2.433163      6.678980      6.081851
  H      -2.319800      6.941968      3.538480
  H      -3.300382      8.143255      4.394906
  H      -4.340570      7.194945      2.239268
  H      -4.454895      5.632990      3.054214
  H      -7.008699      8.992284      6.131959
  H     -10.327509      6.844538      3.873230
  H     -10.376503      5.231862      1.962736
  H      -8.271891      4.494277      0.884810
  H      -6.112935      5.340945      1.692905
  H      -6.438357      3.214038      8.390276
  H      -6.749144      2.709600      6.712991
  H      -6.423717      5.601366      7.699389
  H      -6.440239      5.131859      5.993303
  H      -8.730952      4.523844      7.972201
  H      -8.663864      5.946324      6.939995
  H      -8.336447      2.350742      3.236957
  H     -12.904401      2.599757      3.920778
  H     -14.379056      3.779216      5.586332
  H     -13.359256      5.143823      7.414077
  H     -10.892169      5.340894      7.600218
  N      -5.394869      3.659131      4.215276
  H      -6.449381      3.769617      4.237316
97
Coordinates from ORCA-job orca E -6203.734788815046
  N      -3.305465      1.570594      4.527072
  Mo     -3.997631      3.275790      5.281886
  N      -4.776042      3.352589      7.098317
  C      -3.894022      3.593848      8.225036
  C      -2.721263      2.626705      8.137051
  N      -2.142072      2.669181      6.781447
  C      -1.649986      1.354896      6.314696
  C      -1.939144      1.149014      4.824993
  C      -1.168700      3.769516      6.618142
  C      -1.406515      4.507421      5.293376
  N      -2.813856      4.849486      5.188060
  H      -1.201491      1.698431      4.191453
  H      -1.801691      0.073299      4.594144
  H      -0.562249      1.226686      6.535580
  H      -2.206401      0.577238      6.881655
  H      -0.784067      5.413596      5.253948
  H      -1.089346      3.877717      4.451230
  H      -1.325933      4.481029      7.435368
  H      -0.139683      3.383225      6.699815
  H      -4.416981      3.429092      9.179674
  H      -3.525516      4.632732      8.234338
  H      -3.098620      1.620092      8.301177
  H      -1.965073      2.841231      8.905221
  C      -3.944141      0.862657      3.414052
  C      -4.294891     -0.622229      3.698620
  C      -5.509388     -1.108458      2.847628
  C      -5.400802     -0.752810      1.396080
  N      -6.121218      0.269013      0.975141
  C      -5.987494      0.643733     -0.322452
  N      -5.233472      0.128827     -1.237697
  C      -4.502219     -0.932626     -0.839572
  C      -3.680342     -1.549782     -1.769573
  C      -2.931732     -2.633968     -1.396779
  C      -2.982882     -3.143546     -0.078918
  C      -3.774350     -2.557130      0.849447
  C      -4.548977     -1.438886      0.499190
  C      -3.167077      6.248514      5.405549
  C      -3.224297      7.090221      4.124844
  C      -4.411242      6.711544      3.235199
  C      -5.767546      7.099578      3.790438
  N      -5.818192      7.956221      4.814948
  C      -7.043655      8.279074      5.313965
  N      -8.225607      7.839426      4.914956
  C      -8.207831      6.966869      3.852478
  C      -9.438282      6.455914      3.361109
  C      -9.446187      5.568997      2.285783
  C      -8.232336      5.163428      1.674308
  C      -7.016973      5.644826      2.133601
  C      -6.975609      6.557930      3.233666
  C      -6.214733      3.445144      7.339625
  C      -6.809211      4.828434      7.011486
  C      -8.336827      4.875590      7.017227
  C      -9.027089      4.136850      5.907050
  N      -8.304862      3.555324      4.996879
  C      -8.951174      2.877413      4.024446
  N     -10.237161      2.697748      3.865273
  C     -11.018057      3.313761      4.778005
  C     -12.419863      3.206339      4.660912
  C     -13.235228      3.841718      5.569857
  C     -12.681084      4.598837      6.624985
  C     -11.312382      4.711917      6.761055
  C     -10.452212      4.072723      5.843130
  H      -3.296783      0.917375      2.512545
  H      -4.868915      1.403929      3.164831
  H      -4.563963     -0.727747      4.767293
  H      -3.407777     -1.280235      3.513661
  H      -5.631364     -2.204942      2.963816
  H      -6.432947     -0.622387      3.225009
  H      -6.602481      1.489931     -0.627834
  H      -3.660687     -1.145379     -2.781612
  H      -2.289837     -3.113868     -2.120227
  H      -2.382599     -4.011601      0.194325
  H      -3.811388     -2.957797      1.861700
  H      -4.141175      6.304722      5.909487
  H      -2.434910      6.698157      6.093526
  H      -2.281365      6.948974      3.556641
  H      -3.286967      8.161418      4.406039
  H      -4.299057      7.179420      2.238670
  H      -4.416148      5.616952      3.058809
  H      -7.040204      8.991525      6.160528
  H     -10.366222      6.775618      3.858716
  H     -10.395415      5.164809      1.920805
  H      -8.257369      4.452386      0.840068
  H      -6.084246      5.311670      1.662945
  H      -6.427966      3.191137      8.395875
  H      -6.724677      2.693568      6.719647
  H      -6.432123      5.578894      7.731588
  H      -6.439474      5.124556      6.012838
  H      -8.731221      4.504790      7.976607
  H      -8.664521      5.925794      6.957636
  H      -8.301831      2.414044      3.285009
  H     -12.825121      2.619466      3.836960
  H     -14.318366      3.762036      5.475103
  H     -13.340424      5.101911      7.337271
  H     -10.893273      5.305558      7.574924
  N      -5.378948      3.656975      4.234714
  H      -6.437498      3.760133      4.257185
97
Coordinates from ORCA-job orca E -6203.739008893814
  N      -3.330308      1.572512      4.507150
  Mo     -4.016395      3.277540      5.268055
  N      -4.792771      3.356250      7.087957
  C      -3.899897      3.590012      8.215372
  C      -2.728587      2.613257      8.121789
  N      -2.152916      2.656127      6.754631
  C      -1.673821      1.344985      6.271831
  C      -1.967321      1.146411      4.797870
  C      -1.162236      3.754571      6.593558
  C      -1.402613      4.493966      5.275022
  N      -2.817089      4.848382      5.176533
  H      -1.245793      1.690535      4.169758
  H      -1.829841      0.080505      4.570520
  H      -0.616373      1.215469      6.480473
  H      -2.215225      0.589153      6.809990
  H      -0.762287      5.400566      5.236102
  H      -1.091642      3.858302      4.424109
  H      -1.312301      4.468799      7.418370
  H      -0.126336      3.362546      6.665258
  H      -4.424598      3.430037      9.176196
  H      -3.521246      4.633766      8.225906
  H      -3.124726      1.597386      8.291772
  H      -1.958969      2.820196      8.890901
  C      -3.961471      0.866732      3.400215
  C      -4.312056     -0.588753      3.689339
  C      -5.509106     -1.056269      2.844533
  C      -5.391328     -0.711845      1.390353
  N      -6.107991      0.332745      0.958679
  C      -5.956535      0.696575     -0.330610
  N      -5.171777      0.140448     -1.235448
  C      -4.445005     -0.951242     -0.824571
  C      -3.599982     -1.615547     -1.744814
  C      -2.886525     -2.714009     -1.355258
  C      -2.981676     -3.192480     -0.039835
  C      -3.783998     -2.565858      0.877792
  C      -4.532230     -1.431518      0.509827
  C      -3.163576      6.247431      5.403145
  C      -3.228235      7.096004      4.126078
  C      -4.407898      6.737856      3.233687
  C      -5.747818      7.119034      3.787280
  N      -5.782156      7.968846      4.810648
  C      -7.005013      8.289670      5.318943
  N      -8.196102      7.850620      4.925030
  C      -8.188707      6.985269      3.859838
  C      -9.418192      6.473430      3.374766
  C      -9.433163      5.606242      2.316970
  C      -8.227524      5.211590      1.702171
  C      -7.011853      5.692275      2.151533
  C      -6.962955      6.585999      3.237865
  C      -6.231930      3.462438      7.325927
  C      -6.823978      4.837150      7.001700
  C      -8.350984      4.876499      7.008756
  C      -9.044473      4.127489      5.893313
  N      -8.317331      3.526899      4.948454
  C      -8.967316      2.833631      3.977334
  N     -10.264073      2.663058      3.853102
  C     -11.040652      3.290987      4.789601
  C     -12.440542      3.175975      4.696023
  C     -13.246522      3.797291      5.614748
  C     -12.687006      4.555643      6.659833
  C     -11.322431      4.685655      6.778058
  C     -10.469521      4.056290      5.850129
  H      -3.317267      0.910977      2.504172
  H      -4.878312      1.404631      3.147820
  H      -4.583644     -0.678152      4.748935
  H      -3.461248     -1.244278      3.520825
  H      -5.638967     -2.132644      2.970284
  H      -6.406023     -0.565643      3.214162
  H      -6.553882      1.562785     -0.647063
  H      -3.547080     -1.233585     -2.759239
  H      -2.246115     -3.220884     -2.069596
  H      -2.418330     -4.065256      0.249400
  H      -3.854087     -2.944037      1.891730
  H      -4.137010      6.297946      5.916851
  H      -2.426054      6.699355      6.097526
  H      -2.301814      6.963297      3.560411
  H      -3.287311      8.145641      4.413519
  H      -4.305295      7.213423      2.244582
  H      -4.411415      5.660400      3.056594
  H      -6.990839      8.990459      6.163350
  H     -10.331478      6.778771      3.865378
  H     -10.381459      5.201664      1.957435
  H      -8.259410      4.511256      0.877111
  H      -6.087797      5.370866      1.681804
  H      -6.442943      3.209037      8.377709
  H      -6.744482      2.718086      6.707547
  H      -6.444765      5.577176      7.717067
  H      -6.460158      5.133956      6.015783
  H      -8.744383      4.498142      7.971703
  H      -8.682955      5.929433      6.955521
  H      -8.326404      2.362273      3.224045
  H     -12.850313      2.585001      3.877846
  H     -14.326650      3.705743      5.535306
  H     -13.338717      5.042192      7.376940
  H     -10.900651      5.278717      7.586348
  N      -5.401489      3.671435      4.245667
  H      -6.403971      3.772629      4.292986
97
Coordinates from ORCA-job orca E -6203.736737933252
  N      -3.324534      1.570165      4.502907
  Mo     -4.006847      3.278925      5.264132
  N      -4.790537      3.356830      7.080415
  C      -3.903111      3.587486      8.218177
  C      -2.734503      2.607112      8.129620
  N      -2.152350      2.652070      6.762675
  C      -1.668357      1.328486      6.290124
  C      -1.959299      1.136071      4.798420
  C      -1.162613      3.754368      6.603065
  C      -1.397745      4.497704      5.281741
  N      -2.809966      4.848939      5.179303
  H      -1.218175      1.683079      4.170763
  H      -1.832845      0.060877      4.564707
  H      -0.573569      1.188825      6.511929
  H      -2.238855      0.549499      6.856667
  H      -0.768645      5.404634      5.247435
  H      -1.082214      3.867750      4.430712
  H      -1.318891      4.470978      7.426006
  H      -0.132271      3.360827      6.685670
  H      -4.433549      3.425994      9.179713
  H      -3.521675      4.634643      8.230631
  H      -3.123940      1.588579      8.292735
  H      -1.970272      2.813688      8.905643
  C      -3.968094      0.878378      3.389944
  C      -4.319749     -0.592464      3.686409
  C      -5.524993     -1.077085      2.842453
  C      -5.410808     -0.726119      1.384555
  N      -6.144619      0.315507      0.957057
  C      -6.004540      0.687397     -0.341814
  N      -5.211240      0.136346     -1.261815
  C      -4.459041     -0.955906     -0.851716
  C      -3.588685     -1.617383     -1.784380
  C      -2.808571     -2.727285     -1.388349
  C      -2.877330     -3.216067     -0.062154
  C      -3.728619     -2.585098      0.868756
  C      -4.528832     -1.441740      0.494445
  C      -3.155462      6.252294      5.404160
  C      -3.214527      7.100491      4.123924
  C      -4.412156      6.732333      3.235172
  C      -5.761325      7.125392      3.798770
  N      -5.810835      7.976526      4.829271
  C      -7.031240      8.293631      5.328389
  N      -8.206282      7.858364      4.925541
  C      -8.188138      6.994357      3.858380
  C      -9.415244      6.488947      3.364434
  C      -9.418801      5.604844      2.291712
  C      -8.205524      5.195997      1.678478
  C      -6.995031      5.678186      2.141669
  C      -6.960138      6.587096      3.239985
  C      -6.230374      3.461564      7.321804
  C      -6.817448      4.845673      6.995393
  C      -8.344105      4.883653      7.005573
  C      -9.047980      4.133187      5.897933
  N      -8.320297      3.522872      4.938648
  C      -8.982665      2.826083      3.967877
  N     -10.297496      2.660097      3.860882
  C     -11.076605      3.297624      4.811853
  C     -12.495848      3.192932      4.735819
  C     -13.302269      3.837825      5.669606
  C     -12.720576      4.600896      6.708550
  C     -11.337221      4.715216      6.809480
  C     -10.486212      4.069122      5.868173
  H      -3.320374      0.927800      2.487375
  H      -4.888294      1.421309      3.138922
  H      -4.588515     -0.689445      4.748633
  H      -3.448469     -1.243550      3.514018
  H      -5.645636     -2.165673      2.968066
  H      -6.438285     -0.591362      3.212901
  H      -6.610917      1.545049     -0.656488
  H      -3.555697     -1.227408     -2.804130
  H      -2.142574     -3.227684     -2.107216
  H      -2.264791     -4.092232      0.233265
  H      -3.780735     -2.969700      1.889658
  H      -4.130897      6.312599      5.916080
  H      -2.413519      6.699368      6.097472
  H      -2.276876      6.955496      3.545534
  H      -3.266075      8.170226      4.411967
  H      -4.299593      7.206548      2.239483
  H      -4.427178      5.634128      3.051606
  H      -7.030572      8.990977      6.170367
  H     -10.339880      6.813104      3.861123
  H     -10.362929      5.201365      1.922960
  H      -8.226656      4.482423      0.840906
  H      -6.063862      5.344246      1.673079
  H      -6.443708      3.205866      8.381534
  H      -6.748411      2.714291      6.697990
  H      -6.437580      5.592746      7.710866
  H      -6.452065      5.141238      6.003725
  H      -8.731019      4.510145      7.967200
  H      -8.675045      5.931631      6.950134
  H      -8.346107      2.356579      3.209891
  H     -12.922704      2.600905      3.923792
  H     -14.394335      3.757110      5.603626
  H     -13.367551      5.103237      7.432951
  H     -10.898979      5.311778      7.610745
  N      -5.390194      3.681963      4.229020
  H      -6.421925      3.788048      4.269610
97
Coordinates from ORCA-job orca E -6203.736378000423
  N      -3.313475      1.562545      4.520318
  Mo     -4.006366      3.264775      5.273271
  N      -4.776251      3.341580      7.092237
  C      -3.888117      3.587109      8.221203
  C      -2.714872      2.617692      8.124488
  N      -2.143251      2.660188      6.760442
  C      -1.656499      1.343892      6.284490
  C      -1.949758      1.133795      4.814953
  C      -1.169785      3.765746      6.592418
  C      -1.418880      4.504896      5.271939
  N      -2.825286      4.841937      5.176550
  H      -1.220260      1.671708      4.183126
  H      -1.809434      0.063346      4.588844
  H      -0.583960      1.210971      6.492237
  H      -2.202011      0.576105      6.845231
  H      -0.797680      5.412123      5.230251
  H      -1.107841      3.876800      4.424420
  H      -1.319185      4.474136      7.417309
  H      -0.140062      3.385284      6.664652
  H      -4.408172      3.419231      9.181788
  H      -3.517931      4.632846      8.230785
  H      -3.094360      1.605083      8.291737
  H      -1.953287      2.834214      8.892174
  C      -3.951872      0.854652      3.409996
  C      -4.318818     -0.617360      3.702009
  C      -5.517611     -1.083168      2.831801
  C      -5.366588     -0.735657      1.376023
  N      -6.048121      0.300293      0.944520
  C      -5.869198      0.670893     -0.357851
  N      -5.093407      0.133001     -1.272493
  C      -4.398606     -0.946269     -0.860956
  C      -3.555269     -1.591371     -1.787495
  C      -2.837770     -2.700660     -1.397465
  C      -2.944082     -3.205192     -0.071535
  C      -3.763656     -2.587387      0.855681
  C      -4.504072     -1.444242      0.486443
  C      -3.182300      6.235866      5.401409
  C      -3.256820      7.080743      4.127071
  C      -4.450942      6.710414      3.245306
  C      -5.794950      7.097435      3.800757
  N      -5.836770      7.944995      4.806251
  C      -7.041440      8.266269      5.290978
  N      -8.211410      7.841178      4.896647
  C      -8.209991      6.982934      3.855858
  C      -9.444421      6.491993      3.371557
  C      -9.473131      5.612567      2.312009
  C      -8.276481      5.199309      1.711778
  C      -7.057365      5.665558      2.164903
  C      -6.997984      6.569668      3.250162
  C      -6.214218      3.435081      7.338614
  C      -6.802318      4.824732      7.010736
  C      -8.332011      4.877845      7.021007
  C      -9.031203      4.134135      5.910517
  N      -8.307768      3.528010      4.975916
  C      -8.964522      2.838747      4.001772
  N     -10.264707      2.672217      3.864765
  C     -11.046153      3.316716      4.799875
  C     -12.461321      3.227106      4.706028
  C     -13.273810      3.894491      5.638253
  C     -12.701723      4.663740      6.690342
  C     -11.321269      4.758542      6.804522
  C     -10.465245      4.087665      5.865416
  H      -3.295265      0.894404      2.511405
  H      -4.869160      1.403694      3.148557
  H      -4.606674     -0.711306      4.765847
  H      -3.443931     -1.283710      3.535385
  H      -5.660997     -2.167362      2.947968
  H      -6.432723     -0.581207      3.191494
  H      -6.456030      1.528287     -0.673640
  H      -3.494547     -1.190273     -2.804251
  H      -2.186012     -3.197744     -2.115585
  H      -2.376079     -4.088103      0.216312
  H      -3.845482     -2.983128      1.873406
  H      -4.151431      6.286778      5.911425
  H      -2.443626      6.683401      6.085275
  H      -2.322174      6.941884      3.558938
  H      -3.320470      8.145630      4.408084
  H      -4.353224      7.176752      2.251901
  H      -4.454470      5.624683      3.073649
  H      -7.031138      8.964599      6.118752
  H     -10.361348      6.822398      3.863401
  H     -10.426335      5.224349      1.950219
  H      -8.315225      4.495229      0.889080
  H      -6.139351      5.328774      1.700104
  H      -6.425772      3.181507      8.400179
  H      -6.730464      2.680977      6.717861
  H      -6.421019      5.576185      7.732159
  H      -6.433999      5.122529      6.009218
  H      -8.726942      4.509274      7.989635
  H      -8.655800      5.936232      6.956990
  H      -8.319291      2.353988      3.247321
  H     -12.879540      2.631042      3.884415
  H     -14.363806      3.828107      5.560971
  H     -13.353603      5.187325      7.415987
  H     -10.888439      5.359459      7.614193
  N      -5.409435      3.647226      4.221992
  H      -6.485760      3.750959      4.250084
97
Coordinates from ORCA-job orca E -6203.736489470663
  N      -3.332289      1.571707      4.510060
  Mo     -4.015773      3.276481      5.271341
  N      -4.785153      3.353641      7.093319
  C      -3.890896      3.589869      8.210926
  C      -2.721982      2.618993      8.116216
  N      -2.151717      2.659654      6.754796
  C      -1.672462      1.348872      6.278571
  C      -1.969537      1.143225      4.799620
  C      -1.168950      3.756049      6.589352
  C      -1.411769      4.495205      5.268460
  N      -2.822993      4.846398      5.172477
  H      -1.242921      1.686759      4.164021
  H      -1.834198      0.070348      4.570796
  H      -0.605733      1.219431      6.489664
  H      -2.218442      0.585865      6.828052
  H      -0.778161      5.399073      5.228302
  H      -1.102069      3.862706      4.419574
  H      -1.317628      4.466674      7.412461
  H      -0.135718      3.365631      6.659170
  H      -4.409628      3.429744      9.166278
  H      -3.516828      4.626077      8.219261
  H      -3.109950      1.611982      8.286144
  H      -1.953888      2.829186      8.877694
  C      -3.969808      0.862562      3.405343
  C      -4.331296     -0.600709      3.697024
  C      -5.528881     -1.070346      2.841526
  C      -5.388146     -0.726291      1.378254
  N      -6.090971      0.319787      0.931766
  C      -5.915038      0.682067     -0.372644
  N      -5.122880      0.126365     -1.274878
  C      -4.415022     -0.960825     -0.850182
  C      -3.567767     -1.619313     -1.766092
  C      -2.866475     -2.717022     -1.367224
  C      -2.981352     -3.201186     -0.038128
  C      -3.788921     -2.578793      0.876211
  C      -4.522122     -1.446129      0.498454
  C      -3.171439      6.247555      5.396054
  C      -3.240783      7.096364      4.115576
  C      -4.424018      6.731045      3.230278
  C      -5.766315      7.115149      3.793537
  N      -5.799595      7.974700      4.822355
  C      -7.024864      8.305790      5.340774
  N      -8.217856      7.868074      4.952579
  C      -8.212059      6.991584      3.882136
  C      -9.443909      6.481949      3.400936
  C      -9.462339      5.603456      2.332457
  C      -8.256433      5.197822      1.708283
  C      -7.039714      5.674963      2.153568
  C      -6.985760      6.580191      3.248822
  C      -6.222175      3.453093      7.337683
  C      -6.816400      4.830225      7.018682
  C      -8.343311      4.875567      7.027912
  C      -9.035344      4.135551      5.915307
  N      -8.317181      3.555694      5.000501
  C      -8.964271      2.876663      4.033388
  N     -10.246365      2.697225      3.881994
  C     -11.018474      3.309814      4.793252
  C     -12.410158      3.196123      4.677117
  C     -13.214833      3.815132      5.577684
  C     -12.661888      4.567093      6.626268
  C     -11.303813      4.691228      6.763871
  C     -10.453237      4.065612      5.853386
  H      -3.325208      0.900511      2.508518
  H      -4.883154      1.407564      3.151177
  H      -4.611695     -0.689035      4.760287
  H      -3.468799     -1.264528      3.530494
  H      -5.664799     -2.160291      2.971981
  H      -6.443819     -0.567132      3.205629
  H      -6.509308      1.552325     -0.699886
  H      -3.500263     -1.232287     -2.788374
  H      -2.212425     -3.226956     -2.080469
  H      -2.421951     -4.077966      0.257927
  H      -3.873500     -2.961191      1.898128
  H      -4.140421      6.298251      5.909138
  H      -2.433899      6.698065      6.085081
  H      -2.315816      6.964192      3.548217
  H      -3.303400      8.150953      4.398738
  H      -4.325367      7.205568      2.237259
  H      -4.427541      5.646909      3.051848
  H      -7.008392      9.016255      6.191221
  H     -10.359178      6.795232      3.900672
  H     -10.411934      5.201918      1.976693
  H      -8.291397      4.490306      0.877637
  H      -6.115547      5.345710      1.675452
  H      -6.428476      3.196763      8.388901
  H      -6.735394      2.709704      6.720186
  H      -6.435362      5.569266      7.736054
  H      -6.452668      5.128691      6.029819
  H      -8.737737      4.499972      7.989684
  H      -8.671804      5.929124      6.972765
  H      -8.317997      2.412150      3.291226
  H     -12.814559      2.611289      3.857501
  H     -14.290210      3.728106      5.482083
  H     -13.313643      5.055468      7.331460
  H     -10.885781      5.280439      7.573642
  N      -5.405378      3.666120      4.246409
  H      -6.438916      3.771472      4.287234
97
Coordinates from ORCA-job orca E -6203.736390244063
  N      -3.320248      1.585200      4.489289
  Mo     -4.006257      3.289640      5.261861
  N      -4.787477      3.357183      7.077677
  C      -3.900849      3.584552      8.213979
  C      -2.729672      2.609396      8.123099
  N      -2.148151      2.658467      6.758074
  C      -1.663970      1.342755      6.281138
  C      -1.956292      1.152925      4.785436
  C      -1.158775      3.761276      6.601221
  C      -1.397150      4.509286      5.285961
  N      -2.812486      4.862140      5.183493
  H      -1.215589      1.703494      4.158046
  H      -1.826675      0.080233      4.547286
  H      -0.573828      1.208397      6.502113
  H      -2.225703      0.567583      6.842507
  H      -0.763454      5.417069      5.255744
  H      -1.082262      3.880382      4.433586
  H      -1.309510      4.472659      7.429209
  H      -0.124104      3.369216      6.678236
  H      -4.428900      3.415545      9.171959
  H      -3.524682      4.628548      8.231752
  H      -3.120671      1.591770      8.286633
  H      -1.965579      2.814856      8.899448
  C      -3.960689      0.895981      3.373907
  C      -4.328093     -0.567487      3.663076
  C      -5.529593     -1.038231      2.809604
  C      -5.405419     -0.697891      1.361508
  N      -6.119785      0.354748      0.916267
  C      -5.972164      0.711680     -0.365889
  N      -5.197851      0.145223     -1.253515
  C      -4.466648     -0.955027     -0.827765
  C      -3.620933     -1.630977     -1.728600
  C      -2.885320     -2.736108     -1.319005
  C      -2.971150     -3.207188     -0.009518
  C      -3.783447     -2.569055      0.888162
  C      -4.544884     -1.428371      0.501342
  C      -3.160610      6.259309      5.414808
  C      -3.215934      7.109554      4.136970
  C      -4.396054      6.738853      3.238602
  C      -5.744845      7.112102      3.792521
  N      -5.799059      7.963183      4.828845
  C      -7.034548      8.274991      5.332501
  N      -8.218337      7.827716      4.920387
  C      -8.187076      6.961787      3.841209
  C      -9.401742      6.445044      3.335274
  C      -9.387023      5.579584      2.268242
  C      -8.165370      5.189734      1.662988
  C      -6.965808      5.676940      2.133298
  C      -6.945978      6.569963      3.227101
  C      -6.228094      3.459747      7.314920
  C      -6.823891      4.839691      7.003248
  C      -8.351493      4.867528      7.013497
  C      -9.049879      4.121385      5.896941
  N      -8.317102      3.517478      4.928239
  C      -8.973127      2.826583      3.957082
  N     -10.284155      2.659644      3.856239
  C     -11.065552      3.289950      4.812626
  C     -12.477599      3.179225      4.738965
  C     -13.287163      3.806174      5.672361
  C     -12.719141      4.562655      6.713293
  C     -11.342222      4.686510      6.814080
  C     -10.485516      4.054036      5.870955
  H      -3.309873      0.940305      2.479148
  H      -4.874081      1.447164      3.121808
  H      -4.609338     -0.661608      4.718354
  H      -3.469984     -1.225582      3.498843
  H      -5.663343     -2.121535      2.936661
  H      -6.433535     -0.546220      3.165677
  H      -6.560865      1.575410     -0.695022
  H      -3.573217     -1.254474     -2.740485
  H      -2.237431     -3.249939     -2.017264
  H      -2.390826     -4.083615      0.296245
  H      -3.847910     -2.941983      1.899522
  H      -4.137734      6.310500      5.922119
  H      -2.422901      6.707480      6.112285
  H      -2.280013      6.974205      3.568799
  H      -3.274881      8.163654      4.428085
  H      -4.283483      7.213540      2.245858
  H      -4.397693      5.652544      3.057682
  H      -7.038422      8.971378      6.182684
  H     -10.325675      6.745015      3.816723
  H     -10.322287      5.172142      1.892210
  H      -8.175745      4.487177      0.827887
  H      -6.030202      5.360141      1.672391
  H      -6.440989      3.196034      8.367870
  H      -6.738341      2.720036      6.687064
  H      -6.450829      5.576288      7.728450
  H      -6.462679      5.151751      6.019277
  H      -8.736810      4.481997      7.974184
  H      -8.689217      5.915563      6.966999
  H      -8.335505      2.360509      3.195769
  H     -12.893935      2.589936      3.923214
  H     -14.376843      3.718396      5.607865
  H     -13.373315      5.053446      7.442121
  H     -10.915815      5.279915      7.620581
  N      -5.382991      3.689583      4.243935
  H      -6.373352      3.785944      4.304664
97
Coordinates from ORCA-job orca E -6203.737339888256
  N      -3.327206      1.573814      4.503203
  Mo     -4.009849      3.274925      5.265028
  N      -4.785988      3.349843      7.083836
  C      -3.895368      3.586748      8.215738
  C      -2.723863      2.606071      8.118071
  N      -2.148910      2.650811      6.749250
  C      -1.668935      1.330816      6.266625
  C      -1.964913      1.133784      4.795026
  C      -1.162852      3.751997      6.585013
  C      -1.403115      4.497942      5.266148
  N      -2.813233      4.848451      5.173949
  H      -1.233546      1.672777      4.168163
  H      -1.831942      0.064182      4.564082
  H      -0.599593      1.190480      6.473847
  H      -2.217299      0.565076      6.817407
  H      -0.772394      5.404640      5.228550
  H      -1.093577      3.868552      4.412766
  H      -1.310615      4.463432      7.413183
  H      -0.132173      3.359176      6.657217
  H      -4.422847      3.422696      9.178954
  H      -3.515873      4.634952      8.226922
  H      -3.112576      1.587800      8.283336
  H      -1.956406      2.815575      8.888324
  C      -3.972752      0.876730      3.393250
  C      -4.339688     -0.585556      3.693784
  C      -5.533806     -1.058553      2.828832
  C      -5.384264     -0.722987      1.370006
  N      -6.082607      0.320890      0.933189
  C      -5.902580      0.683675     -0.366581
  N      -5.106395      0.126242     -1.278866
  C      -4.391621     -0.967812     -0.860704
  C      -3.521442     -1.637835     -1.785390
  C      -2.783856     -2.758768     -1.383764
  C      -2.893136     -3.248231     -0.056588
  C      -3.739109     -2.606587      0.868482
  C      -4.502474     -1.450947      0.487363
  C      -3.159405      6.251516      5.404362
  C      -3.229877      7.099476      4.127942
  C      -4.433854      6.732719      3.248805
  C      -5.779718      7.124340      3.813594
  N      -5.820626      7.967827      4.827369
  C      -7.026716      8.282601      5.317678
  N      -8.199862      7.855568      4.921775
  C      -8.197350      7.000392      3.873038
  C      -9.438745      6.505670      3.388485
  C      -9.468489      5.621226      2.320635
  C      -8.265858      5.206186      1.710205
  C      -7.039287      5.680588      2.164994
  C      -6.981928      6.590915      3.260180
  C      -6.225402      3.449352      7.331291
  C      -6.811627      4.836214      7.008934
  C      -8.338712      4.883683      7.019099
  C      -9.043928      4.137113      5.909890
  N      -8.319862      3.521046      4.957416
  C      -8.983728      2.820692      3.982188
  N     -10.296675      2.656331      3.863374
  C     -11.074130      3.304571      4.809151
  C     -12.493463      3.206258      4.724332
  C     -13.296636      3.862305      5.658213
  C     -12.710978      4.629777      6.702539
  C     -11.328042      4.738212      6.810049
  C     -10.480773      4.080191      5.870444
  H      -3.320326      0.911442      2.491365
  H      -4.885765      1.426976      3.131459
  H      -4.625721     -0.671618      4.755689
  H      -3.471000     -1.245885      3.534157
  H      -5.673280     -2.138340      2.957108
  H      -6.443702     -0.556734      3.181641
  H      -6.493097      1.544507     -0.687279
  H      -3.456600     -1.248477     -2.805131
  H      -2.120411     -3.267076     -2.097915
  H      -2.313865     -4.135129      0.241592
  H      -3.823626     -2.991075      1.889136
  H      -4.132701      6.310759      5.922106
  H      -2.413642      6.697710      6.090749
  H      -2.292680      6.955510      3.546603
  H      -3.285135      8.174430      4.415079
  H      -4.334232      7.205002      2.254996
  H      -4.445412      5.637503      3.068682
  H      -7.017118      8.977536      6.150746
  H     -10.359960      6.838937      3.889675
  H     -10.426777      5.226382      1.958112
  H      -8.304183      4.493963      0.878140
  H      -6.115000      5.340990      1.691418
  H      -6.435581      3.191592      8.391981
  H      -6.745799      2.700063      6.707497
  H      -6.429238      5.583434      7.727560
  H      -6.445394      5.133604      6.014293
  H      -8.728813      4.514332      7.981252
  H      -8.663071      5.934606      6.959756
  H      -8.350070      2.343741      3.228832
  H     -12.922170      2.610324      3.908831
  H     -14.387046      3.785868      5.586727
  H     -13.352749      5.138312      7.426168
  H     -10.886625      5.336283      7.614202
  N      -5.410873      3.668761      4.229421
  H      -6.471499      3.776533      4.266436
97
Coordinates from ORCA-job orca E -6203.737685627888
  N      -3.322587      1.565870      4.507026
  Mo     -4.014546      3.269327      5.274598
  N      -4.780799      3.341693      7.099487
  C      -3.888582      3.578715      8.225426
  C      -2.719310      2.613662      8.130314
  N      -2.148894      2.657672      6.763824
  C      -1.662325      1.343964      6.291399
  C      -1.957517      1.145386      4.796737
  C      -1.171651      3.763560      6.598944
  C      -1.423866      4.501851      5.278199
  N      -2.834080      4.840449      5.174001
  H      -1.227752      1.698604      4.159760
  H      -1.827324      0.069305      4.560413
  H      -0.570728      1.220269      6.511742
  H      -2.225877      0.563290      6.859898
  H      -0.798497      5.407469      5.238800
  H      -1.108860      3.873557      4.430755
  H      -1.324533      4.470699      7.423685
  H      -0.138839      3.383453      6.667087
  H      -4.406924      3.412191      9.186514
  H      -3.518321      4.622646      8.238876
  H      -3.102382      1.603561      8.297915
  H      -1.953369      2.825711      8.894331
  C      -3.955122      0.858094      3.399359
  C      -4.320769     -0.609657      3.687216
  C      -5.516710     -1.070326      2.832573
  C      -5.363115     -0.725379      1.369272
  N      -6.040541      0.312321      0.923270
  C      -5.858696      0.672126     -0.389988
  N      -5.071069      0.114187     -1.298833
  C      -4.388190     -0.963934     -0.871343
  C      -3.550379     -1.623281     -1.790412
  C      -2.856651     -2.724041     -1.388162
  C      -2.970113     -3.211342     -0.048865
  C      -3.782116     -2.581757      0.871374
  C      -4.504033     -1.446564      0.487504
  C      -3.189904      6.237777      5.389763
  C      -3.269601      7.083416      4.107667
  C      -4.451795      6.716164      3.222989
  C      -5.791749      7.098317      3.785126
  N      -5.827968      7.952705      4.803066
  C      -7.041039      8.282746      5.311685
  N      -8.220653      7.856470      4.928154
  C      -8.218030      6.987961      3.870494
  C      -9.446946      6.489886      3.393440
  C      -9.471365      5.613497      2.325668
  C      -8.276172      5.204030      1.706124
  C      -7.062292      5.671066      2.151925
  C      -7.003515      6.571543      3.243063
  C      -6.218340      3.438468      7.341213
  C      -6.805695      4.818336      7.023028
  C      -8.335605      4.873550      7.031370
  C      -9.030756      4.136953      5.919900
  N      -8.308722      3.549901      4.997725
  C      -8.957830      2.873961      4.027956
  N     -10.245301      2.702916      3.880819
  C     -11.024258      3.327445      4.801815
  C     -12.426434      3.229631      4.695742
  C     -13.238877      3.871018      5.613706
  C     -12.678705      4.624000      6.665671
  C     -11.310408      4.728616      6.792018
  C     -10.454810      4.082845      5.866162
  H      -3.303455      0.899433      2.504843
  H      -4.870732      1.404170      3.145474
  H      -4.604530     -0.698593      4.749693
  H      -3.461371     -1.280740      3.523623
  H      -5.659595     -2.158787      2.960954
  H      -6.430333     -0.561424      3.196695
  H      -6.432928      1.540714     -0.718053
  H      -3.484598     -1.233325     -2.816019
  H      -2.210524     -3.234292     -2.102227
  H      -2.416580     -4.088773      0.250872
  H      -3.867013     -2.963625      1.897850
  H      -4.155803      6.284298      5.899270
  H      -2.456020      6.689378      6.077279
  H      -2.347915      6.957174      3.545992
  H      -3.338565      8.132546      4.384204
  H      -4.356069      7.188335      2.230958
  H      -4.453864      5.634898      3.047199
  H      -7.025879      8.992635      6.153977
  H     -10.358513      6.808630      3.896461
  H     -10.418364      5.219994      1.969274
  H      -8.313531      4.501213      0.879690
  H      -6.146008      5.338705      1.676779
  H      -6.429451      3.180114      8.389075
  H      -6.733120      2.698603      6.722093
  H      -6.422071      5.550770      7.744280
  H      -6.437017      5.120690      6.035554
  H      -8.734439      4.499279      7.997525
  H      -8.659494      5.933950      6.974170
  H      -8.303389      2.395631      3.275072
  H     -12.835066      2.646203      3.875097
  H     -14.320506      3.799173      5.526734
  H     -13.332736      5.129437      7.380654
  H     -10.886044      5.317366      7.601462
  N      -5.409781      3.663081      4.246850
  H      -6.458493      3.770905      4.292376
97
Coordinates from ORCA-job orca E -6203.737893178765
  N      -3.323810      1.578223      4.499690
  Mo     -4.008553      3.280842      5.264505
  N      -4.784231      3.354581      7.079099
  C      -3.892193      3.585370      8.196260
  C      -2.720467      2.615036      8.105106
  N      -2.148501      2.657458      6.749693
  C      -1.669037      1.350519      6.272260
  C      -1.959475      1.150099      4.796982
  C      -1.165003      3.749393      6.590144
  C      -1.404168      4.494164      5.275128
  N      -2.814287      4.853550      5.176663
  H      -1.227888      1.691537      4.173877
  H      -1.823869      0.084503      4.570218
  H      -0.617171      1.219908      6.483690
  H      -2.206890      0.602521      6.810064
  H      -0.770794      5.395923      5.239254
  H      -1.094908      3.863477      4.428526
  H      -1.314256      4.460220      7.410263
  H      -0.134626      3.353984      6.666415
  H      -4.412553      3.425144      9.144003
  H      -3.519296      4.614238      8.206629
  H      -3.107976      1.610304      8.273433
  H      -1.954709      2.821011      8.869566
  C      -3.966582      0.879559      3.388386
  C      -4.343499     -0.582685      3.681210
  C      -5.544981     -1.054622      2.815912
  C      -5.405435     -0.712594      1.365011
  N      -6.112158      0.342433      0.914906
  C      -5.947992      0.705953     -0.373640
  N      -5.169455      0.146665     -1.258497
  C      -4.450686     -0.952477     -0.829707
  C      -3.598874     -1.618479     -1.727527
  C      -2.872328     -2.725355     -1.320247
  C      -2.975180     -3.208816     -0.006574
  C      -3.790676     -2.579348      0.889186
  C      -4.541409     -1.438976      0.503923
  C      -3.158798      6.253660      5.403867
  C      -3.215722      7.101258      4.124817
  C      -4.406825      6.733017      3.234595
  C      -5.757394      7.117322      3.796694
  N      -5.799314      7.969505      4.833423
  C      -7.031979      8.288985      5.343770
  N      -8.222951      7.848189      4.939421
  C      -8.205684      6.980723      3.860485
  C      -9.427103      6.470265      3.363030
  C      -9.423745      5.604438      2.298291
  C      -8.208384      5.207332      1.688448
  C      -7.003366      5.686808      2.148909
  C      -6.970285      6.580895      3.239789
  C      -6.224570      3.455370      7.327712
  C      -6.825866      4.849752      7.017314
  C      -8.351344      4.879617      7.030019
  C      -9.041753      4.131346      5.910792
  N      -8.316765      3.547486      4.973623
  C      -8.964097      2.860444      4.002077
  N     -10.254687      2.676861      3.869434
  C     -11.031041      3.288019      4.799426
  C     -12.428238      3.165274      4.698835
  C     -13.238302      3.782971      5.613970
  C     -12.685331      4.544012      6.663773
  C     -11.321910      4.676922      6.788294
  C     -10.465128      4.052706      5.862602
  H      -3.317015      0.914015      2.496111
  H      -4.876368      1.434236      3.131932
  H      -4.634615     -0.668689      4.739243
  H      -3.478979     -1.250614      3.527793
  H      -5.685870     -2.143744      2.946421
  H      -6.459755     -0.552746      3.165173
  H      -6.533785      1.577207     -0.705396
  H      -3.538767     -1.231333     -2.739880
  H      -2.210616     -3.238411     -2.018302
  H      -2.397393     -4.090344      0.297174
  H      -3.863884     -2.961057      1.901461
  H      -4.132157      6.310077      5.916352
  H      -2.418071      6.702039      6.094844
  H      -2.277631      6.959181      3.547247
  H      -3.268718      8.165281      4.418908
  H      -4.296807      7.207009      2.241565
  H      -4.415025      5.644225      3.050609
  H      -7.023973      8.982942      6.195950
  H     -10.348292      6.776545      3.846975
  H     -10.363078      5.201409      1.930732
  H      -8.228224      4.505280      0.858248
  H      -6.072933      5.365024      1.685661
  H      -6.433299      3.188147      8.393649
  H      -6.734875      2.704590      6.696827
  H      -6.451615      5.596916      7.749939
  H      -6.464265      5.165230      6.019231
  H      -8.738661      4.495177      7.994256
  H      -8.687918      5.931192      6.982127
  H      -8.322427      2.405950      3.255485
  H     -12.833341      2.574199      3.877048
  H     -14.318717      3.689220      5.529566
  H     -13.342777      5.033071      7.380958
  H     -10.905631      5.274717      7.600727
  N      -5.404857      3.672278      4.241883
  H      -6.430795      3.769676      4.296979
97
Coordinates from ORCA-job orca E -6203.737474233330
  N      -3.329668      1.593669      4.490695
  Mo     -4.010448      3.293410      5.261258
  N      -4.796057      3.364005      7.081443
  C      -3.910521      3.594374      8.228711
  C      -2.739567      2.604488      8.128809
  N      -2.155509      2.653282      6.751042
  C      -1.674170      1.324934      6.263309
  C      -1.966782      1.145234      4.783985
  C      -1.159471      3.760467      6.592372
  C      -1.392240      4.510922      5.275757
  N      -2.806884      4.862314      5.177163
  H      -1.229571      1.688622      4.159854
  H      -1.839009      0.074419      4.546389
  H      -0.584155      1.174527      6.473810
  H      -2.241190      0.544209      6.819168
  H      -0.755510      5.421920      5.245566
  H      -1.077143      3.881256      4.417454
  H      -1.307834      4.475375      7.427389
  H      -0.124266      3.365966      6.664046
  H      -4.443262      3.423983      9.200547
  H      -3.528445      4.654676      8.246882
  H      -3.134680      1.575536      8.291488
  H      -1.973434      2.809965      8.908560
  C      -3.971089      0.907256      3.372475
  C      -4.347393     -0.550847      3.670377
  C      -5.541103     -1.026641      2.795123
  C      -5.388784     -0.703834      1.340406
  N      -6.090906      0.345983      0.890417
  C      -5.909460      0.690034     -0.397179
  N      -5.115367      0.114363     -1.288776
  C      -4.396068     -0.985194     -0.859111
  C      -3.531013     -1.674599     -1.763905
  C      -2.814702     -2.785780     -1.349763
  C      -2.933066     -3.247889     -0.033141
  C      -3.760826     -2.594855      0.869960
  C      -4.509136     -1.446919      0.478598
  C      -3.149725      6.264906      5.404952
  C      -3.211892      7.108670      4.129541
  C      -4.403076      6.742394      3.244697
  C      -5.745584      7.126694      3.805304
  N      -5.781564      7.975566      4.828850
  C      -6.997978      8.288010      5.333044
  N      -8.185105      7.847976      4.936224
  C      -8.181514      6.986392      3.872458
  C      -9.423943      6.477258      3.384140
  C      -9.447735      5.595151      2.314000
  C      -8.238091      5.189256      1.697331
  C      -7.009089      5.673799      2.153629
  C      -6.955558      6.584924      3.251723
  C      -6.234131      3.466797      7.320699
  C      -6.819754      4.839332      7.007432
  C      -8.346171      4.876831      7.015488
  C      -9.052092      4.131190      5.910305
  N      -8.323667      3.519273      4.952686
  C      -8.986429      2.815688      3.986840
  N     -10.305586      2.648443      3.882357
  C     -11.085144      3.291998      4.828870
  C     -12.505727      3.183344      4.753409
  C     -13.309886      3.820366      5.679191
  C     -12.728484      4.585821      6.710759
  C     -11.343585      4.708140      6.812058
  C     -10.492558      4.065766      5.878933
  H      -3.307872      0.942348      2.475344
  H      -4.880939      1.463745      3.104905
  H      -4.641081     -0.634010      4.728119
  H      -3.482016     -1.212934      3.521231
  H      -5.682417     -2.103582      2.927326
  H      -6.447701     -0.524597      3.135161
  H      -6.496774      1.552964     -0.728982
  H      -3.459809     -1.305585     -2.781042
  H      -2.159421     -3.309134     -2.050333
  H      -2.370222     -4.128863      0.275325
  H      -3.850919     -2.962628      1.886400
  H      -4.127869      6.324531      5.918744
  H      -2.405846      6.713518      6.094902
  H      -2.277187      6.963516      3.556851
  H      -3.266444      8.174604      4.413706
  H      -4.301451      7.212661      2.251767
  H      -4.408326      5.653827      3.069651
  H      -6.985455      8.980933      6.173735
  H     -10.343359      6.795783      3.883872
  H     -10.406836      5.191136      1.948804
  H      -8.274649      4.474694      0.860010
  H      -6.079623      5.339449      1.676249
  H      -6.444564      3.206745      8.368792
  H      -6.753010      2.729473      6.696640
  H      -6.439992      5.573045      7.726449
  H      -6.457323      5.143674      6.029018
  H      -8.731558      4.504281      7.968415
  H      -8.675012      5.917164      6.961649
  H      -8.350920      2.344139      3.232612
  H     -12.932194      2.585987      3.944691
  H     -14.404167      3.733238      5.614184
  H     -13.375953      5.083317      7.430730
  H     -10.906562      5.307716      7.609676
  N      -5.395932      3.691968      4.239504
  H      -6.409435      3.798598      4.284511
97
Coordinates from ORCA-job orca E -6203.737680976724
  N      -3.330200      1.573698      4.493977
  Mo     -4.017592      3.272914      5.267683
  N      -4.781030      3.337053      7.092275
  C      -3.884158      3.569096      8.210221
  C      -2.714565      2.606256      8.110228
  N      -2.150588      2.655891      6.750117
  C      -1.671681      1.346582      6.273334
  C      -1.970587      1.145168      4.781189
  C      -1.173405      3.753508      6.587944
  C      -1.422606      4.499743      5.269051
  N      -2.831307      4.847642      5.174067
  H      -1.239300      1.696904      4.147676
  H      -1.841842      0.065740      4.539720
  H      -0.588158      1.220702      6.494877
  H      -2.232067      0.567189      6.836571
  H      -0.795406      5.402624      5.229835
  H      -1.114250      3.873791      4.417706
  H      -1.324348      4.458166      7.410928
  H      -0.144330      3.365476      6.659692
  H      -4.403725      3.403283      9.164466
  H      -3.508430      4.605618      8.224844
  H      -3.098565      1.598633      8.273295
  H      -1.942277      2.813523      8.870367
  C      -3.971800      0.871614      3.390286
  C      -4.346762     -0.588682      3.687666
  C      -5.530610     -1.044304      2.827744
  C      -5.363600     -0.710489      1.359683
  N      -6.037702      0.336638      0.900876
  C      -5.848249      0.693835     -0.414037
  N      -5.059276      0.125156     -1.318143
  C      -4.373836     -0.969402     -0.876550
  C      -3.524491     -1.645538     -1.789747
  C      -2.812567     -2.766099     -1.367343
  C      -2.927060     -3.251215     -0.023110
  C      -3.757157     -2.602900      0.891469
  C      -4.495061     -1.448240      0.487255
  C      -3.184258      6.248564      5.400229
  C      -3.261410      7.102830      4.119786
  C      -4.452066      6.733339      3.236978
  C      -5.794170      7.112414      3.800892
  N      -5.845585      7.956630      4.817885
  C      -7.054318      8.271578      5.314884
  N      -8.217927      7.843701      4.921346
  C      -8.201864      6.987930      3.868500
  C      -9.427813      6.490825      3.386791
  C      -9.444719      5.612767      2.314720
  C      -8.243041      5.205046      1.698446
  C      -7.031936      5.677449      2.151740
  C      -6.986431      6.579912      3.249023
  C      -6.219585      3.430134      7.340963
  C      -6.810660      4.818114      7.029219
  C      -8.341628      4.873876      7.038363
  C      -9.043117      4.133959      5.920590
  N      -8.321853      3.523401      4.964835
  C      -8.979930      2.834217      3.982955
  N     -10.280214      2.672016      3.857933
  C     -11.056006      3.317385      4.808007
  C     -12.464906      3.225063      4.718722
  C     -13.267385      3.881989      5.659947
  C     -12.690988      4.642225      6.716420
  C     -11.318420      4.743542      6.827875
  C     -10.472417      4.084959      5.880154
  H      -3.324252      0.901640      2.493244
  H      -4.881078      1.421568      3.134716
  H      -4.639703     -0.667806      4.748347
  H      -3.491947     -1.259628      3.534556
  H      -5.681208     -2.123144      2.964259
  H      -6.435912     -0.528441      3.179899
  H      -6.421451      1.564977     -0.753081
  H      -3.455690     -1.257284     -2.820294
  H      -2.162513     -3.281847     -2.072282
  H      -2.364357     -4.138407      0.291964
  H      -3.844420     -2.981716      1.923693
  H      -4.149707      6.298354      5.911708
  H      -2.448474      6.694809      6.089976
  H      -2.334623      6.977491      3.546752
  H      -3.329291      8.162143      4.405191
  H      -4.354902      7.212339      2.242745
  H      -4.456934      5.643279      3.052065
  H      -7.053249      8.977521      6.152933
  H     -10.348635      6.816237      3.892061
  H     -10.391338      5.217149      1.954737
  H      -8.271781      4.500846      0.867629
  H      -6.109139      5.346007      1.677096
  H      -6.429069      3.162847      8.392950
  H      -6.733518      2.690326      6.715584
  H      -6.432073      5.554001      7.752927
  H      -6.440071      5.122814      6.038618
  H      -8.739454      4.497979      8.009937
  H      -8.665845      5.940216      6.981288
  H      -8.340696      2.348639      3.219931
  H     -12.886557      2.635465      3.895104
  H     -14.349183      3.811606      5.584360
  H     -13.332049      5.151128      7.445676
  H     -10.882568      5.334433      7.640335
  N      -5.412029      3.670145      4.248089
  H      -6.450687      3.775204      4.298687
97
Coordinates from ORCA-job orca E -6203.736736151576
  N      -3.318008      1.566968      4.498478
  Mo     -4.005646      3.269891      5.266479
  N      -4.778823      3.344024      7.080902
  C      -3.887237      3.582471      8.206910
  C      -2.716718      2.610598      8.113278
  N      -2.145012      2.652078      6.747581
  C      -1.660673      1.337912      6.269986
  C      -1.952470      1.138354      4.790566
  C      -1.163525      3.755814      6.582635
  C      -1.411078      4.496074      5.264743
  N      -2.821356      4.840475      5.170071
  H      -1.220301      1.681140      4.159479
  H      -1.817519      0.071103      4.563037
  H      -0.592799      1.205370      6.478516
  H      -2.206454      0.578808      6.820934
  H      -0.783221      5.402267      5.229159
  H      -1.099254      3.867838      4.415637
  H      -1.313068      4.466230      7.407626
  H      -0.130896      3.371239      6.650854
  H      -4.406192      3.418899      9.166871
  H      -3.516888      4.625589      8.215631
  H      -3.098926      1.599015      8.284086
  H      -1.954928      2.823608      8.880518
  C      -3.962174      0.863222      3.390015
  C      -4.342291     -0.597756      3.683816
  C      -5.540532     -1.062150      2.817739
  C      -5.385018     -0.718086      1.369409
  N      -6.062492      0.323161      0.926320
  C      -5.870598      0.683078     -0.368355
  N      -5.078914      0.123480     -1.261237
  C      -4.395674     -0.958100     -0.836583
  C      -3.539183     -1.620698     -1.738877
  C      -2.836877     -2.722291     -1.339010
  C      -2.967309     -3.207133     -0.019066
  C      -3.795852     -2.575075      0.883796
  C      -4.520637     -1.440318      0.502741
  C      -3.172269      6.234894      5.392448
  C      -3.247092      7.075056      4.109563
  C      -4.446524      6.709569      3.223886
  C      -5.795889      7.101500      3.790648
  N      -5.830801      7.951018      4.821140
  C      -7.055850      8.279492      5.332709
  N      -8.244875      7.851838      4.939904
  C      -8.237268      6.987755      3.868407
  C      -9.457490      6.492474      3.377564
  C      -9.463031      5.630640      2.313679
  C      -8.259668      5.226575      1.704184
  C      -7.057683      5.690788      2.159197
  C      -7.013373      6.577792      3.244789
  C      -6.216739      3.439835      7.330368
  C      -6.811587      4.828761      7.018818
  C      -8.338090      4.869380      7.030446
  C      -9.030396      4.133289      5.917732
  N      -8.308396      3.561690      4.999125
  C      -8.955986      2.893358      4.033492
  N     -10.244083      2.718222      3.887867
  C     -11.022241      3.322859      4.806142
  C     -12.425229      3.219060      4.701292
  C     -13.241130      3.843105      5.616494
  C     -12.684140      4.585371      6.665797
  C     -11.314886      4.696988      6.790852
  C     -10.455299      4.068610      5.866462
  H      -3.312186      0.897304      2.497309
  H      -4.869831      1.422587      3.134894
  H      -4.634769     -0.683942      4.740226
  H      -3.483168     -1.271229      3.531037
  H      -5.688428     -2.152162      2.944815
  H      -6.456266     -0.554041      3.168175
  H      -6.436039      1.551301     -0.693767
  H      -3.458727     -1.232959     -2.750976
  H      -2.168914     -3.236643     -2.041222
  H      -2.405716     -4.087267      0.279576
  H      -3.892299     -2.955451      1.896723
  H      -4.143085      6.284608      5.913127
  H      -2.425280      6.689703      6.076797
  H      -2.316112      6.932845      3.534137
  H      -3.300473      8.130970      4.396933
  H      -4.341360      7.182972      2.232976
  H      -4.458092      5.624089      3.038881
  H      -7.040260      8.977352      6.184444
  H     -10.373134      6.806461      3.863431
  H     -10.400397      5.239579      1.948521
  H      -8.285843      4.532213      0.877704
  H      -6.137830      5.365264      1.696149
  H      -6.422879      3.177457      8.390835
  H      -6.730034      2.690286      6.705310
  H      -6.431623      5.570068      7.749607
  H      -6.448770      5.142925      6.022461
  H      -8.730948      4.490468      7.992505
  H      -8.666838      5.922310      6.979561
  H      -8.303735      2.439283      3.284974
  H     -12.831867      2.644496      3.882102
  H     -14.325505      3.765963      5.530495
  H     -13.343048      5.078194      7.381310
  H     -10.893909      5.280496      7.599847
  N      -5.417883      3.658765      4.231746
  H      -6.481830      3.763054      4.266385
97
Coordinates from ORCA-job orca E -6203.738314536978
  N      -3.333280      1.596275      4.491144
  Mo     -4.017061      3.292394      5.259523
  N      -4.796524      3.361452      7.082976
  C      -3.907418      3.588121      8.213651
  C      -2.735872      2.609110      8.117910
  N      -2.158403      2.656796      6.751368
  C      -1.679098      1.340115      6.268556
  C      -1.970480      1.156459      4.789597
  C      -1.167098      3.754012      6.591620
  C      -1.402026      4.502251      5.275430
  N      -2.815358      4.862412      5.173183
  H      -1.236187      1.703073      4.171008
  H      -1.842607      0.090803      4.553642
  H      -0.605129      1.199523      6.482421
  H      -2.234973      0.574581      6.812806
  H      -0.766244      5.406585      5.239375
  H      -1.090159      3.870440      4.424925
  H      -1.317659      4.468845      7.416310
  H      -0.135207      3.355336      6.668978
  H      -4.433740      3.423366      9.172182
  H      -3.529161      4.629243      8.228808
  H      -3.128543      1.594894      8.282160
  H      -1.966741      2.812728      8.886446
  C      -3.973567      0.908389      3.373314
  C      -4.364965     -0.554251      3.665913
  C      -5.556094     -1.025635      2.774107
  C      -5.381325     -0.704707      1.317189
  N      -6.071494      0.354458      0.845166
  C      -5.877956      0.700197     -0.446806
  N      -5.089413      0.120462     -1.318504
  C      -4.385871     -0.985157     -0.867946
  C      -3.536964     -1.674662     -1.751979
  C      -2.843912     -2.785848     -1.320757
  C      -2.968319     -3.251322      0.000958
  C      -3.776593     -2.600696      0.883396
  C      -4.505491     -1.453068      0.473924
  C      -3.157083      6.267879      5.393453
  C      -3.214681      7.116020      4.120850
  C      -4.390390      6.752054      3.236302
  C      -5.728990      7.131421      3.799391
  N      -5.749333      7.987225      4.826466
  C      -6.964222      8.302887      5.346438
  N      -8.165098      7.860465      4.957977
  C      -8.179138      6.991692      3.887173
  C      -9.429832      6.476152      3.407389
  C      -9.466043      5.591635      2.341477
  C      -8.264291      5.186340      1.715824
  C      -7.027264      5.672806      2.158910
  C      -6.956491      6.588050      3.254440
  C      -6.235454      3.462957      7.327895
  C      -6.826980      4.847801      7.023174
  C      -8.353209      4.886459      7.033196
  C      -9.052668      4.138729      5.922042
  N      -8.329124      3.539251      4.987779
  C      -8.981768      2.832064      4.024237
  N     -10.278969      2.643336      3.897472
  C     -11.055663      3.276682      4.823163
  C     -12.457948      3.147105      4.728011
  C     -13.264692      3.778589      5.638135
  C     -12.704036      4.562496      6.676158
  C     -11.334648      4.701811      6.795638
  C     -10.480990      4.062592      5.875980
  H      -3.308863      0.935854      2.482803
  H      -4.879287      1.467365      3.101773
  H      -4.675175     -0.633611      4.722828
  H      -3.492940     -1.226381      3.527885
  H      -5.708080     -2.110853      2.911092
  H      -6.474058     -0.510650      3.100871
  H      -6.457137      1.575186     -0.796179
  H      -3.460846     -1.302302     -2.772776
  H      -2.195377     -3.315784     -2.009295
  H      -2.419291     -4.136615      0.322694
  H      -3.871484     -2.969833      1.902866
  H      -4.129939      6.331855      5.895726
  H      -2.425726      6.711641      6.083922
  H      -2.285134      6.979118      3.558291
  H      -3.279927      8.176905      4.400512
  H      -4.294816      7.222007      2.246664
  H      -4.388555      5.671409      3.065528
  H      -6.937313      8.996570      6.189782
  H     -10.340315      6.788963      3.909485
  H     -10.429293      5.182857      1.986025
  H      -8.313926      4.467219      0.882676
  H      -6.103746      5.337039      1.674905
  H      -6.446047      3.193615      8.383919
  H      -6.753841      2.723917      6.696917
  H      -6.445110      5.583305      7.751639
  H      -6.463694      5.160439      6.038273
  H      -8.740635      4.508714      7.991891
  H      -8.683299      5.932997      6.982501
  H      -8.342461      2.362601      3.279905
  H     -12.868526      2.535628      3.914044
  H     -14.349249      3.677327      5.558349
  H     -13.358128      5.061094      7.388752
  H     -10.911636      5.314764      7.599404
  N      -5.398756      3.687307      4.246864
  H      -6.403087      3.793195      4.303217
97
Coordinates from ORCA-job orca E -6203.737780442673
  N      -3.320165      1.590995      4.479096
  Mo     -4.007828      3.286753      5.265189
  N      -4.781548      3.343143      7.081417
  C      -3.889088      3.571958      8.213985
  C      -2.718723      2.600375      8.110657
  N      -2.147892      2.657485      6.743685
  C      -1.666010      1.345037      6.256655
  C      -1.958488      1.153674      4.766699
  C      -1.166402      3.761950      6.590973
  C      -1.410017      4.516905      5.278810
  N      -2.819172      4.860573      5.185643
  H      -1.222883      1.703902      4.138113
  H      -1.827184      0.075070      4.520375
  H      -0.587707      1.211908      6.474414
  H      -2.224395      0.567657      6.812344
  H      -0.781730      5.424735      5.253439
  H      -1.097830      3.899298      4.420123
  H      -1.316465      4.461402      7.425541
  H      -0.134492      3.376166      6.659786
  H      -4.414129      3.399053      9.173135
  H      -3.511717      4.618263      8.235837
  H      -3.105040      1.581520      8.268316
  H      -1.950673      2.805971      8.882468
  C      -3.967080      0.894201      3.368652
  C      -4.342320     -0.561927      3.668285
  C      -5.530427     -1.026281      2.807745
  C      -5.375450     -0.704440      1.348785
  N      -6.061527      0.350050      0.892430
  C      -5.881285      0.693112     -0.403722
  N      -5.092231      0.109298     -1.297746
  C      -4.387988     -0.995129     -0.860231
  C      -3.522927     -1.692289     -1.765232
  C      -2.806342     -2.811585     -1.342777
  C      -2.929676     -3.272597     -0.016941
  C      -3.766207     -2.609252      0.887005
  C      -4.506726     -1.455542      0.485806
  C      -3.169320      6.258324      5.420578
  C      -3.242843      7.108327      4.137958
  C      -4.444099      6.734283      3.252600
  C      -5.790456      7.113210      3.815188
  N      -5.852576      7.957065      4.840521
  C      -7.074256      8.269189      5.334394
  N      -8.239484      7.834780      4.927574
  C      -8.206285      6.979079      3.865180
  C      -9.428448      6.481236      3.368725
  C      -9.426962      5.609577      2.292290
  C      -8.209575      5.204901      1.681060
  C      -7.001593      5.678758      2.148908
  C      -6.975629      6.576422      3.251907
  C      -6.220423      3.435991      7.324425
  C      -6.810007      4.813931      7.021514
  C      -8.340735      4.861750      7.028505
  C      -9.046788      4.128314      5.913406
  N      -8.319554      3.512364      4.934915
  C      -8.985736      2.828076      3.955046
  N     -10.303749      2.680220      3.854154
  C     -11.080267      3.326558      4.819487
  C     -12.499132      3.241962      4.746054
  C     -13.297876      3.882181      5.690812
  C     -12.711111      4.622117      6.738890
  C     -11.329454      4.722431      6.837850
  C     -10.484943      4.080006      5.885784
  H      -3.315135      0.927059      2.466890
  H      -4.877603      1.450632      3.112236
  H      -4.635001     -0.640793      4.724549
  H      -3.487820     -1.227142      3.516601
  H      -5.680536     -2.099910      2.944020
  H      -6.427202     -0.515942      3.153713
  H      -6.456798      1.561150     -0.739975
  H      -3.447225     -1.322620     -2.786781
  H      -2.147279     -3.339516     -2.041097
  H      -2.367722     -4.156369      0.298158
  H      -3.858506     -2.972705      1.909616
  H      -4.140836      6.305937      5.942165
  H      -2.421278      6.708199      6.111121
  H      -2.307927      6.973803      3.553093
  H      -3.298150      8.174924      4.430569
  H      -4.338209      7.214385      2.254923
  H      -4.453373      5.636733      3.063617
  H      -7.087077      8.970861      6.175450
  H     -10.358796      6.804839      3.866759
  H     -10.370830      5.215401      1.920782
  H      -8.224549      4.505888      0.842964
  H      -6.068318      5.351889      1.677439
  H      -6.429124      3.166368      8.365944
  H      -6.732983      2.704838      6.698670
  H      -6.435993      5.541487      7.745237
  H      -6.440684      5.125939      6.043316
  H      -8.735355      4.483698      7.987915
  H      -8.665298      5.916673      6.976845
  H      -8.353119      2.347310      3.187921
  H     -12.929698      2.665835      3.926965
  H     -14.387521      3.814170      5.625756
  H     -13.351118      5.117993      7.472557
  H     -10.888148      5.300641      7.646764
  N      -5.404314      3.692799      4.243593
  H      -6.441040      3.797413      4.289939
97
Coordinates from ORCA-job orca E -6203.738360918929
  N      -3.347878      1.572049      4.487906
  Mo     -4.023818      3.270005      5.263424
  N      -4.786984      3.347101      7.094901
  C      -3.888474      3.584273      8.218323
  C      -2.721453      2.598382      8.112930
  N      -2.154106      2.634954      6.735609
  C      -1.681033      1.307368      6.249997
  C      -1.988494      1.127193      4.772824
  C      -1.157538      3.735649      6.560923
  C      -1.402870      4.478417      5.238804
  N      -2.820425      4.838362      5.155048
  H      -1.260723      1.669974      4.145304
  H      -1.866832      0.060865      4.539515
  H      -0.587958      1.159189      6.456984
  H      -2.247301      0.523142      6.803965
  H      -0.760407      5.384902      5.189887
  H      -1.100932      3.836821      4.382781
  H      -1.301052      4.461007      7.383132
  H      -0.124382      3.334274      6.624059
  H      -4.407165      3.425704      9.189901
  H      -3.509435      4.634809      8.221795
  H      -3.112648      1.580454      8.288852
  H      -1.945635      2.807119      8.872366
  C      -3.991181      0.884430      3.383425
  C      -4.400975     -0.558773      3.689587
  C      -5.574326     -1.005069      2.795640
  C      -5.366256     -0.681444      1.332945
  N      -6.007239      0.368469      0.857563
  C      -5.769302      0.717982     -0.447455
  N      -4.969504      0.135656     -1.327610
  C      -4.323993     -0.961214     -0.870920
  C      -3.465094     -1.651056     -1.759913
  C      -2.782772     -2.773278     -1.322341
  C      -2.939827     -3.247819      0.015719
  C      -3.782590     -2.586377      0.906168
  C      -4.488341     -1.430243      0.486691
  C      -3.162173      6.243294      5.381596
  C      -3.239482      7.086955      4.101723
  C      -4.449950      6.724803      3.220362
  C      -5.797834      7.120833      3.792819
  N      -5.829456      7.972171      4.812726
  C      -7.043749      8.298281      5.319697
  N      -8.227209      7.864407      4.935012
  C      -8.227318      6.999506      3.877008
  C      -9.452027      6.494151      3.397859
  C      -9.474255      5.622306      2.337520
  C      -8.280526      5.222597      1.724594
  C      -7.071302      5.697417      2.171151
  C      -7.014353      6.593071      3.253231
  C      -6.223742      3.447183      7.352424
  C      -6.818970      4.849148      7.030830
  C      -8.341829      4.889980      7.047564
  C      -9.040276      4.131942      5.932150
  N      -8.321673      3.532431      4.994652
  C      -8.975669      2.839880      4.022848
  N     -10.269637      2.661769      3.893258
  C     -11.042241      3.287674      4.827328
  C     -12.445975      3.176643      4.734246
  C     -13.252690      3.824993      5.658192
  C     -12.685440      4.597453      6.701776
  C     -11.316000      4.715360      6.817387
  C     -10.465018      4.063179      5.886953
  H      -3.333706      0.893234      2.498685
  H      -4.883797      1.452802      3.111187
  H      -4.717840     -0.620872      4.745058
  H      -3.555744     -1.246367      3.567961
  H      -5.742754     -2.082975      2.938055
  H      -6.486340     -0.472602      3.116948
  H      -6.300164      1.595721     -0.796958
  H      -3.361056     -1.270852     -2.786640
  H      -2.117775     -3.303944     -2.010617
  H      -2.395214     -4.140248      0.343698
  H      -3.902765     -2.959699      1.933226
  H      -4.137732      6.303859      5.905650
  H      -2.412229      6.695296      6.068067
  H      -2.306458      6.945208      3.518833
  H      -3.295240      8.148796      4.392792
  H      -4.355424      7.198047      2.227405
  H      -4.463851      5.638595      3.031837
  H      -7.020464      8.998952      6.163288
  H     -10.361141      6.805419      3.891984
  H     -10.417595      5.221511      1.979938
  H      -8.317824      4.521055      0.901723
  H      -6.156316      5.371452      1.706391
  H      -6.428398      3.182377      8.428964
  H      -6.741972      2.687897      6.718680
  H      -6.435943      5.603400      7.761004
  H      -6.460200      5.152060      6.020535
  H      -8.726176      4.516916      8.023953
  H      -8.673271      5.950398      6.989594
  H      -8.334821      2.379991      3.268330
  H     -12.861678      2.580875      3.919004
  H     -14.334385      3.742291      5.580822
  H     -13.333860      5.106781      7.418101
  H     -10.887293      5.321334      7.620198
  N      -5.432528      3.654032      4.252677
  H      -6.465944      3.762893      4.300711
97
Coordinates from ORCA-job orca E -6203.738064617136
  N      -3.329743      1.584787      4.484173
  Mo     -4.015408      3.281806      5.254271
  N      -4.787711      3.351687      7.070438
  C      -3.896287      3.581397      8.189161
  C      -2.728337      2.614673      8.097466
  N      -2.158898      2.657950      6.741515
  C      -1.681291      1.350408      6.266671
  C      -1.966374      1.153028      4.784862
  C      -1.178756      3.750914      6.580349
  C      -1.420419      4.494438      5.263198
  N      -2.825985      4.849100      5.162647
  H      -1.227212      1.698669      4.162481
  H      -1.834795      0.085098      4.553088
  H      -0.622779      1.216467      6.482480
  H      -2.230670      0.599263      6.809133
  H      -0.791944      5.392996      5.227094
  H      -1.110589      3.867442      4.418818
  H      -1.330514      4.459605      7.398283
  H      -0.151568      3.360328      6.656286
  H      -4.414770      3.419928      9.138877
  H      -3.523771      4.610931      8.199436
  H      -3.110861      1.612990      8.265132
  H      -1.964332      2.822909      8.859833
  C      -3.972160      0.886439      3.368588
  C      -4.379219     -0.573258      3.663147
  C      -5.566383     -1.035673      2.767256
  C      -5.371650     -0.711439      1.317089
  N      -6.038877      0.340096      0.842097
  C      -5.817306      0.685914     -0.452493
  N      -5.012391      0.106432     -1.318500
  C      -4.340770     -0.986909     -0.862183
  C      -3.483573     -1.670008     -1.736133
  C      -2.804160     -2.779793     -1.302854
  C      -2.954902     -3.251851      0.021387
  C      -3.780975     -2.601484      0.896848
  C      -4.491182     -1.456989      0.481208
  C      -3.173057      6.242657      5.380905
  C      -3.243785      7.091655      4.112660
  C      -4.423162      6.738102      3.233584
  C      -5.759822      7.120513      3.800219
  N      -5.781265      7.964331      4.826671
  C      -6.992042      8.283388      5.348860
  N      -8.185484      7.857840      4.967811
  C      -8.200167      7.002440      3.898790
  C      -9.444669      6.506529      3.423711
  C      -9.479687      5.630105      2.352767
  C      -8.281594      5.216598      1.723374
  C      -7.054715      5.687637      2.164107
  C      -6.984451      6.592023      3.260391
  C      -6.223619      3.449678      7.320514
  C      -6.815656      4.827562      7.019954
  C      -8.342506      4.867286      7.033429
  C      -9.040163      4.133175      5.929128
  N      -8.316715      3.556912      5.011001
  C      -8.966517      2.875857      4.053001
  N     -10.258231      2.689795      3.913917
  C     -11.039737      3.302708      4.832008
  C     -12.447126      3.187093      4.735259
  C     -13.264498      3.820903      5.650705
  C     -12.705294      4.585732      6.691291
  C     -11.330944      4.705916      6.808525
  C     -10.469540      4.065983      5.884095
  H      -3.306770      0.906624      2.483877
  H      -4.870787      1.457128      3.097317
  H      -4.700008     -0.646325      4.716155
  H      -3.514701     -1.259393      3.537061
  H      -5.728555     -2.124436      2.904772
  H      -6.490287     -0.511998      3.087451
  H      -6.380723      1.563607     -0.805576
  H      -3.387441     -1.291976     -2.753458
  H      -2.143649     -3.308621     -1.983696
  H      -2.412900     -4.137938      0.345713
  H      -3.896450     -2.971671      1.914209
  H      -4.135886      6.296532      5.883224
  H      -2.442846      6.684480      6.065540
  H      -2.324689      6.958997      3.553901
  H      -3.308920      8.137742      4.393796
  H      -4.328216      7.215292      2.252070
  H      -4.426407      5.663524      3.052175
  H      -6.962326      8.970483      6.198761
  H     -10.356478      6.826903      3.930540
  H     -10.436973      5.234277      1.999917
  H      -8.329468      4.505162      0.890202
  H      -6.135177      5.347799      1.679655
  H      -6.426782      3.183518      8.368324
  H      -6.739402      2.715428      6.696769
  H      -6.432550      5.556601      7.746951
  H      -6.457901      5.142485      6.036261
  H      -8.729523      4.489813      7.987962
  H      -8.670906      5.911277      6.984737
  H      -8.313837      2.416949      3.303547
  H     -12.855752      2.593834      3.921714
  H     -14.351990      3.733972      5.570762
  H     -13.364873      5.086600      7.407094
  H     -10.908144      5.305277      7.611489
  N      -5.414516      3.670638      4.229609
  H      -6.458795      3.781040      4.268062
97
Coordinates from ORCA-job orca E -6203.737613188378
  N      -3.328031      1.605074      4.465248
  Mo     -4.021824      3.291109      5.262941
  N      -4.789798      3.341043      7.086590
  C      -3.894083      3.570393      8.220242
  C      -2.721299      2.595385      8.110959
  N      -2.155027      2.657712      6.738175
  C      -1.671226      1.346603      6.246279
  C      -1.964967      1.167254      4.753336
  C      -1.173598      3.766712      6.582406
  C      -1.419093      4.524638      5.273551
  N      -2.829990      4.869205      5.185432
  H      -1.231583      1.726790      4.130102
  H      -1.834025      0.090469      4.498143
  H      -0.593704      1.215050      6.460534
  H      -2.224283      0.569020      6.795678
  H      -0.792799      5.434575      5.247423
  H      -1.109261      3.907984      4.414450
  H      -1.325118      4.467171      7.417129
  H      -0.140918      3.379961      6.648457
  H      -4.415452      3.397021      9.185991
  H      -3.516256      4.621358      8.238324
  H      -3.104405      1.571704      8.271106
  H      -1.948707      2.804777      8.882177
  C      -3.976142      0.912942      3.345236
  C      -4.370291     -0.541704      3.643382
  C      -5.549248     -1.013685      2.754721
  C      -5.373409     -0.706754      1.304270
  N      -6.056398      0.357467      0.829011
  C      -5.860823      0.687514     -0.452895
  N      -5.070494      0.089375     -1.316354
  C      -4.367736     -1.025313     -0.862437
  C      -3.502047     -1.739692     -1.735614
  C      -2.816628     -2.849780     -1.296231
  C      -2.962906     -3.289854      0.016236
  C      -3.782255     -2.619589      0.886676
  C      -4.499944     -1.472874      0.470583
  C      -3.175430      6.272891      5.427000
  C      -3.237055      7.127345      4.140097
  C      -4.426868      6.749548      3.252137
  C      -5.767516      7.126318      3.815198
  N      -5.814851      7.980165      4.846890
  C      -7.037569      8.295537      5.356200
  N      -8.216592      7.850716      4.957553
  C      -8.197876      6.982316      3.885781
  C      -9.432200      6.473270      3.399991
  C      -9.442850      5.600626      2.326434
  C      -8.227548      5.199231      1.699419
  C      -7.006783      5.678195      2.153280
  C      -6.965754      6.581480      3.257880
  C      -6.230729      3.436460      7.334732
  C      -6.815816      4.821791      7.037843
  C      -8.349134      4.877754      7.051201
  C      -9.052570      4.145197      5.932619
  N      -8.329747      3.535911      4.973196
  C      -8.986449      2.847728      3.993515
  N     -10.287892      2.683505      3.874573
  C     -11.059098      3.320540      4.822628
  C     -12.458819      3.209949      4.731145
  C     -13.253051      3.830187      5.655771
  C     -12.684865      4.585616      6.707157
  C     -11.320144      4.713687      6.824405
  C     -10.478208      4.085274      5.889820
  H      -3.311238      0.934595      2.443424
  H      -4.883917      1.474968      3.076217
  H      -4.686244     -0.610246      4.693662
  H      -3.508050     -1.213789      3.512409
  H      -5.707014     -2.089295      2.891251
  H      -6.448508     -0.498253      3.079195
  H      -6.433089      1.563461     -0.805477
  H      -3.408935     -1.386427     -2.751749
  H      -2.158326     -3.394065     -1.975049
  H      -2.423078     -4.171034      0.344808
  H      -3.891526     -2.970465      1.901568
  H      -4.149075      6.322060      5.946104
  H      -2.430547      6.724583      6.121528
  H      -2.300333      6.991966      3.555503
  H      -3.292141      8.200307      4.436334
  H      -4.316565      7.227075      2.249110
  H      -4.433581      5.651603      3.065792
  H      -7.041463      8.998048      6.198133
  H     -10.357556      6.791997      3.904593
  H     -10.394841      5.202129      1.965484
  H      -8.256660      4.499145      0.860167
  H      -6.074753      5.348875      1.669571
  H      -6.443332      3.164160      8.379303
  H      -6.742182      2.707974      6.703854
  H      -6.436539      5.546518      7.763327
  H      -6.450128      5.133157      6.056190
  H      -8.744322      4.496742      8.013473
  H      -8.671179      5.935164      7.004053
  H      -8.352653      2.371276      3.233544
  H     -12.876079      2.618850      3.906330
  H     -14.332911      3.738178      5.577371
  H     -13.327784      5.071542      7.431283
  H     -10.892250      5.304721      7.638897
  N      -5.419444      3.685794      4.254842
  H      -6.440206      3.782718      4.311951
97
Coordinates from ORCA-job orca E -6203.737804290207
  N      -3.338416      1.585418      4.473811
  Mo     -4.014669      3.284035      5.252272
  N      -4.782932      3.352144      7.075930
  C      -3.885058      3.583212      8.201541
  C      -2.719553      2.602376      8.098435
  N      -2.152795      2.643286      6.727544
  C      -1.683991      1.322213      6.239191
  C      -1.980436      1.134716      4.762702
  C      -1.158597      3.737243      6.564590
  C      -1.402431      4.486124      5.248971
  N      -2.813460      4.847351      5.159636
  H      -1.244063      1.671197      4.137869
  H      -1.856984      0.064983      4.528758
  H      -0.604520      1.171738      6.450330
  H      -2.251388      0.549897      6.789108
  H      -0.761596      5.386780      5.211642
  H      -1.101319      3.855706      4.390452
  H      -1.299455      4.452554      7.391896
  H      -0.128027      3.337415      6.630465
  H      -4.405900      3.420907      9.164341
  H      -3.503954      4.626836      8.213129
  H      -3.111754      1.587287      8.269019
  H      -1.945116      2.807532      8.860734
  C      -3.986164      0.902717      3.366104
  C      -4.407874     -0.542374      3.675817
  C      -5.581686     -0.981042      2.778523
  C      -5.362157     -0.666737      1.311436
  N      -5.989946      0.396541      0.819178
  C      -5.742877      0.736849     -0.484909
  N      -4.945932      0.135810     -1.354757
  C      -4.306024     -0.978996     -0.881302
  C      -3.436032     -1.694734     -1.758784
  C      -2.756464     -2.830093     -1.296832
  C      -2.931042     -3.288587      0.043992
  C      -3.786840     -2.604350      0.920849
  C      -4.485160     -1.435037      0.479112
  C      -3.152994      6.247811      5.389980
  C      -3.226785      7.094083      4.114025
  C      -4.437288      6.731914      3.235343
  C      -5.783682      7.125155      3.810624
  N      -5.819734      7.980549      4.833907
  C      -7.036702      8.303261      5.340387
  N      -8.220824      7.864019      4.950104
  C      -8.215191      6.995787      3.888282
  C      -9.443861      6.488046      3.402743
  C      -9.464934      5.615829      2.334709
  C      -8.265828      5.218610      1.720350
  C      -7.049869      5.694964      2.174636
  C      -6.996369      6.591243      3.265661
  C      -6.218729      3.448868      7.329963
  C      -6.816926      4.832104      7.016456
  C      -8.343567      4.866487      7.032296
  C      -9.051037      4.113832      5.925536
  N      -8.323373      3.501965      4.957956
  C      -8.989927      2.807678      3.989528
  N     -10.312348      2.648156      3.893192
  C     -11.091996      3.289282      4.850608
  C     -12.519325      3.199367      4.783141
  C     -13.325160      3.849610      5.719025
  C     -12.736017      4.601643      6.750877
  C     -11.345438      4.703750      6.844394
  C     -10.494240      4.053697      5.902202
  H      -3.322911      0.910471      2.480949
  H      -4.876291      1.479688      3.092446
  H      -4.732361     -0.603372      4.728681
  H      -3.564001     -1.233111      3.559771
  H      -5.760191     -2.054426      2.926847
  H      -6.488156     -0.441268      3.090407
  H      -6.264187      1.619692     -0.847257
  H      -3.317207     -1.326476     -2.790242
  H      -2.084237     -3.375318     -1.972945
  H      -2.392430     -4.185974      0.390326
  H      -3.919865     -2.966177      1.953191
  H      -4.126217      6.310331      5.909077
  H      -2.404590      6.690556      6.077433
  H      -2.294277      6.950513      3.529889
  H      -3.280621      8.158749      4.403752
  H      -4.344519      7.207585      2.242192
  H      -4.450361      5.641764      3.046869
  H      -7.021693      9.012725      6.181877
  H     -10.356155      6.799162      3.899671
  H     -10.412121      5.213720      1.971593
  H      -8.300636      4.517443      0.889872
  H      -6.131054      5.372828      1.705052
  H      -6.416355      3.182626      8.388838
  H      -6.739372      2.704061      6.703431
  H      -6.439020      5.575717      7.738992
  H      -6.458416      5.135956      6.023322
  H      -8.725263      4.492954      7.999646
  H      -8.677451      5.918745      6.975432
  H      -8.353582      2.341587      3.226720
  H     -12.951587      2.617256      3.976411
  H     -14.422419      3.781709      5.659008
  H     -13.381524      5.107924      7.475679
  H     -10.902806      5.293543      7.639005
  N      -5.404528      3.688750      4.235357
  H      -6.422477      3.805779      4.276708
97
Coordinates from ORCA-job orca E -6203.737758500071
  N      -3.337851      1.581516      4.473382
  Mo     -4.020827      3.274715      5.255041
  N      -4.787292      3.339615      7.077216
  C      -3.891302      3.567810      8.199114
  C      -2.721708      2.595589      8.094362
  N      -2.154857      2.645171      6.726837
  C      -1.678331      1.327437      6.244724
  C      -1.976682      1.142797      4.760177
  C      -1.167979      3.746397      6.560019
  C      -1.419268      4.494856      5.242786
  N      -2.834144      4.846941      5.155027
  H      -1.243125      1.689801      4.132320
  H      -1.853746      0.075851      4.522660
  H      -0.592967      1.187254      6.458608
  H      -2.239897      0.556031      6.803609
  H      -0.786444      5.402740      5.203066
  H      -1.110712      3.863652      4.389175
  H      -1.315003      4.453089      7.390438
  H      -0.133150      3.355094      6.625034
  H      -4.410586      3.399372      9.160800
  H      -3.515026      4.610198      8.213133
  H      -3.108306      1.584365      8.258702
  H      -1.954271      2.800168      8.856890
  C      -3.986772      0.887151      3.371840
  C      -4.388075     -0.564880      3.668457
  C      -5.569177     -1.022678      2.782154
  C      -5.365613     -0.698949      1.333027
  N      -6.018656      0.347073      0.861250
  C      -5.784108      0.686672     -0.438195
  N      -4.968392      0.101075     -1.310441
  C      -4.312938     -0.986109     -0.855035
  C      -3.452204     -1.674410     -1.734056
  C      -2.777066     -2.793053     -1.303482
  C      -2.937519     -3.267660      0.026567
  C      -3.775863     -2.604933      0.909954
  C      -4.480729     -1.451415      0.493314
  C      -3.186666      6.242720      5.375963
  C      -3.266403      7.091502      4.107793
  C      -4.454186      6.736174      3.234822
  C      -5.794484      7.117415      3.804230
  N      -5.823560      7.950393      4.825304
  C      -7.030933      8.268308      5.339889
  N      -8.215176      7.855506      4.956463
  C      -8.220341      7.012061      3.896284
  C      -9.449834      6.528021      3.418784
  C      -9.473003      5.656006      2.353433
  C      -8.275937      5.236854      1.734277
  C      -7.066435      5.701012      2.177855
  C      -7.008618      6.598499      3.266054
  C      -6.226055      3.438786      7.328694
  C      -6.813533      4.835865      7.033698
  C      -8.338505      4.882234      7.048260
  C      -9.038642      4.147047      5.931323
  N      -8.324024      3.561680      5.004807
  C      -8.976236      2.869331      4.031732
  N     -10.258222      2.678771      3.888115
  C     -11.030591      3.300860      4.815044
  C     -12.429341      3.180754      4.716807
  C     -13.238434      3.829102      5.646034
  C     -12.676510      4.609905      6.698907
  C     -11.311500      4.731523      6.817309
  C     -10.460093      4.080128      5.881293
  H      -3.338683      0.903599      2.488167
  H      -4.877831      1.458563      3.112919
  H      -4.705010     -0.636611      4.718782
  H      -3.536424     -1.248232      3.540434
  H      -5.733436     -2.107528      2.915608
  H      -6.490451     -0.498651      3.105239
  H      -6.338397      1.561313     -0.788498
  H      -3.349743     -1.294933     -2.751905
  H      -2.117738     -3.323371     -1.986603
  H      -2.401830     -4.158932      0.349159
  H      -3.902427     -2.973944      1.928414
  H      -4.152535      6.291092      5.891160
  H      -2.446912      6.690451      6.056694
  H      -2.345541      6.960724      3.542066
  H      -3.328358      8.136965      4.388849
  H      -4.356571      7.215563      2.257796
  H      -4.460332      5.661531      3.051925
  H      -7.005474      8.950071      6.188421
  H     -10.361777      6.852815      3.917139
  H     -10.420531      5.266797      1.997747
  H      -8.311574      4.525494      0.906021
  H      -6.148656      5.358063      1.704589
  H      -6.437378      3.166502      8.388728
  H      -6.743598      2.696335      6.694960
  H      -6.424815      5.569241      7.773018
  H      -6.452222      5.160800      6.039870
  H      -8.728147      4.501288      8.009276
  H      -8.661422      5.935633      7.002158
  H      -8.337058      2.402703      3.285649
  H     -12.839976      2.577337      3.895999
  H     -14.316471      3.740453      5.565702
  H     -13.325767      5.118691      7.420848
  H     -10.885219      5.340068      7.626843
  N      -5.443398      3.664742      4.239275
  H      -6.502085      3.770896      4.286615
97
Coordinates from ORCA-job orca E -6203.738555133509
  N      -3.329680      1.600102      4.472607
  Mo     -4.022355      3.289112      5.263687
  N      -4.788988      3.344172      7.088126
  C      -3.894953      3.574471      8.214000
  C      -2.721765      2.604339      8.111172
  N      -2.158280      2.657730      6.743920
  C      -1.677638      1.350772      6.257166
  C      -1.965970      1.161706      4.771123
  C      -1.176042      3.757409      6.584409
  C      -1.419446      4.508793      5.272841
  N      -2.826219      4.860711      5.180635
  H      -1.230249      1.712538      4.147425
  H      -1.833363      0.089134      4.528701
  H      -0.617373      1.220581      6.468787
  H      -2.222386      0.591307      6.798221
  H      -0.790968      5.411666      5.242501
  H      -1.111878      3.887006      4.420133
  H      -1.323281      4.464372      7.409643
  H      -0.148823      3.365177      6.654291
  H      -4.411700      3.406577      9.171424
  H      -3.524439      4.613918      8.228450
  H      -3.100899      1.590734      8.276848
  H      -1.949934      2.815389      8.875787
  C      -3.973206      0.903808      3.349299
  C      -4.387937     -0.545418      3.649306
  C      -5.557264     -1.003084      2.738079
  C      -5.347599     -0.701888      1.283653
  N      -5.993645      0.359154      0.792657
  C      -5.767212      0.688085     -0.501651
  N      -4.982149      0.085164     -1.356329
  C      -4.322412     -1.022415     -0.884588
  C      -3.474665     -1.734318     -1.746321
  C      -2.820209     -2.846871     -1.296082
  C      -2.985606     -3.294349      0.029171
  C      -3.794399     -2.621945      0.891375
  C      -4.480188     -1.472681      0.461249
  C      -3.167826      6.268413      5.411024
  C      -3.240859      7.118676      4.118954
  C      -4.439915      6.744982      3.228270
  C      -5.780060      7.122406      3.798979
  N      -5.813145      7.969572      4.830570
  C      -7.024797      8.274710      5.348119
  N      -8.205698      7.831365      4.960749
  C      -8.208249      6.974063      3.887414
  C      -9.448474      6.468138      3.407963
  C      -9.476721      5.599521      2.330437
  C      -8.276513      5.204732      1.697639
  C      -7.051518      5.680770      2.144437
  C      -6.989952      6.579104      3.250070
  C      -6.226487      3.436148      7.341710
  C      -6.820028      4.816738      7.048111
  C      -8.350435      4.869035      7.064108
  C      -9.049272      4.143210      5.950198
  N      -8.328333      3.565842      5.017160
  C      -8.979336      2.899154      4.050073
  N     -10.272053      2.727939      3.914427
  C     -11.046864      3.338088      4.842613
  C     -12.447528      3.230001      4.743038
  C     -13.255059      3.838790      5.662155
  C     -12.694120      4.576163      6.712553
  C     -11.326443      4.697610      6.833272
  C     -10.473926      4.080791      5.904129
  H      -3.294387      0.914866      2.453561
  H      -4.877297      1.470300      3.066108
  H      -4.723770     -0.605880      4.698424
  H      -3.528292     -1.232352      3.536830
  H      -5.733728     -2.079120      2.881641
  H      -6.459098     -0.467436      3.044354
  H      -6.311525      1.572049     -0.867116
  H      -3.366604     -1.375391     -2.768707
  H      -2.166780     -3.397208     -1.968670
  H      -2.463197     -4.183764      0.366059
  H      -3.919361     -2.976929      1.911909
  H      -4.137872      6.325131      5.931729
  H      -2.421960      6.721446      6.100842
  H      -2.306904      6.976950      3.533825
  H      -3.297203      8.192126      4.413647
  H      -4.343761      7.221948      2.222476
  H      -4.443630      5.649732      3.041070
  H      -7.012202      8.966962      6.195228
  H     -10.364831      6.782278      3.918090
  H     -10.432557      5.201970      1.972993
  H      -8.321066      4.509132      0.856848
  H      -6.129963      5.355491      1.653610
  H      -6.429811      3.160594      8.388731
  H      -6.742477      2.704263      6.712141
  H      -6.437451      5.539009      7.775425
  H      -6.459771      5.133486      6.066807
  H      -8.742747      4.486217      8.025318
  H      -8.677772      5.923972      7.020487
  H      -8.326613      2.438982      3.286815
  H     -12.857599      2.654417      3.919951
  H     -14.338698      3.752570      5.579857
  H     -13.348102      5.055496      7.433431
  H     -10.902290      5.276520      7.646375
  N      -5.408106      3.685772      4.255709
  H      -6.431484      3.793814      4.309031
97
Coordinates from ORCA-job orca E -6203.736858268444
  N      -3.329848      1.606239      4.455836
  Mo     -4.009847      3.295131      5.246165
  N      -4.783439      3.350186      7.063234
  C      -3.885963      3.575354      8.191449
  C      -2.720008      2.597381      8.083932
  N      -2.150094      2.651159      6.716078
  C      -1.676154      1.333445      6.224747
  C      -1.973109      1.157731      4.740780
  C      -1.163715      3.751844      6.563262
  C      -1.408889      4.512429      5.257339
  N      -2.819511      4.864777      5.167804
  H      -1.237335      1.703040      4.121783
  H      -1.850365      0.086382      4.491810
  H      -0.591810      1.183459      6.440957
  H      -2.244701      0.553833      6.772119
  H      -0.776543      5.416519      5.232652
  H      -1.102595      3.897226      4.396282
  H      -1.310043      4.451296      7.399608
  H      -0.130941      3.362265      6.625733
  H      -4.408163      3.404745      9.151562
  H      -3.503909      4.619056      8.210863
  H      -3.112478      1.580523      8.245499
  H      -1.948643      2.798823      8.851230
  C      -3.982779      0.923022      3.343566
  C      -4.403876     -0.526448      3.646141
  C      -5.582977     -0.979578      2.746125
  C      -5.372196     -0.676767      1.290154
  N      -6.019740      0.400213      0.792551
  C      -5.783045      0.726715     -0.490937
  N      -4.981763      0.109971     -1.340596
  C      -4.319975     -1.018401     -0.864028
  C      -3.439508     -1.754317     -1.721590
  C      -2.761912     -2.884103     -1.254325
  C      -2.942000     -3.318064      0.065141
  C      -3.794784     -2.623306      0.919092
  C      -4.493379     -1.459481      0.475128
  C      -3.167434      6.254685      5.405630
  C      -3.232470      7.109036      4.142172
  C      -4.417465      6.749574      3.264145
  C      -5.757496      7.128765      3.832253
  N      -5.794840      7.993764      4.865320
  C      -7.024908      8.327107      5.379686
  N      -8.217405      7.884325      4.982051
  C      -8.205184      7.000337      3.908282
  C      -9.445339      6.489301      3.419243
  C      -9.463776      5.616380      2.348359
  C      -8.251909      5.215030      1.727530
  C      -7.022613      5.691262      2.182504
  C      -6.971889      6.591056      3.281335
  C      -6.220634      3.444279      7.313694
  C      -6.816034      4.831673      7.014167
  C      -8.344712      4.864565      7.029674
  C      -9.053701      4.115828      5.918392
  N      -8.328104      3.497934      4.943531
  C      -8.997524      2.803995      3.973941
  N     -10.318272      2.645178      3.881629
  C     -11.091643      3.288553      4.842581
  C     -12.509687      3.189362      4.773358
  C     -13.305461      3.830967      5.704427
  C     -12.720668      4.591254      6.739339
  C     -11.338047      4.703707      6.837093
  C     -10.494039      4.056800      5.895940
  H      -3.321951      0.933963      2.456142
  H      -4.872309      1.505037      3.073268
  H      -4.731958     -0.587762      4.694581
  H      -3.550483     -1.213345      3.530031
  H      -5.760535     -2.054431      2.891939
  H      -6.491689     -0.445811      3.050997
  H      -6.315015      1.611680     -0.857298
  H      -3.316142     -1.404479     -2.742283
  H      -2.084602     -3.442753     -1.916956
  H      -2.406633     -4.210476      0.416482
  H      -3.929833     -2.968949      1.940169
  H      -4.135967      6.303665      5.912562
  H      -2.430070      6.691209      6.096142
  H      -2.308199      6.980831      3.572653
  H      -3.293641      8.160377      4.430910
  H      -4.319535      7.230883      2.279328
  H      -4.421588      5.667781      3.077102
  H      -7.018919      9.044058      6.221962
  H     -10.365817      6.806267      3.919094
  H     -10.417963      5.216350      1.985516
  H      -8.285485      4.517602      0.894816
  H      -6.096180      5.367032      1.705511
  H      -6.421773      3.172945      8.367042
  H      -6.735311      2.707919      6.684371
  H      -6.441962      5.571064      7.743260
  H      -6.453428      5.145741      6.023903
  H      -8.730574      4.486088      7.993593
  H      -8.672529      5.917610      6.976315
  H      -8.370892      2.329715      3.214797
  H     -12.940661      2.599093      3.962062
  H     -14.396942      3.753021      5.640572
  H     -13.362425      5.094480      7.465334
  H     -10.898285      5.299789      7.637315
  N      -5.415785      3.697963      4.228172
  H      -6.443261      3.803154      4.271891
97
Coordinates from ORCA-job orca E -6203.739706567251
  N      -3.347458      1.593702      4.461644
  Mo     -4.025851      3.285540      5.255412
  N      -4.793808      3.350212      7.082871
  C      -3.899606      3.573035      8.209563
  C      -2.731854      2.594259      8.101860
  N      -2.165063      2.642788      6.729164
  C      -1.695102      1.322721      6.238686
  C      -1.987293      1.139178      4.757522
  C      -1.168417      3.738914      6.564650
  C      -1.409785      4.489523      5.245713
  N      -2.822284      4.850522      5.158015
  H      -1.243718      1.679354      4.131702
  H      -1.868690      0.068475      4.522156
  H      -0.620581      1.177100      6.450625
  H      -2.257517      0.555411      6.789584
  H      -0.769030      5.394733      5.205941
  H      -1.104316      3.853754      4.389607
  H      -1.311104      4.452400      7.394375
  H      -0.137763      3.335314      6.631693
  H      -4.423308      3.405562      9.174042
  H      -3.518985      4.617969      8.225876
  H      -3.121124      1.579789      8.265555
  H      -1.960415      2.796007      8.864861
  C      -3.992850      0.907399      3.351855
  C      -4.414229     -0.538572      3.659845
  C      -5.581961     -0.988811      2.752965
  C      -5.347317     -0.677849      1.294787
  N      -5.980892      0.379499      0.799340
  C      -5.722720      0.709750     -0.502967
  N      -4.902296      0.105470     -1.363259
  C      -4.263645     -0.997928     -0.885721
  C      -3.400091     -1.710935     -1.754528
  C      -2.747742     -2.840925     -1.296311
  C      -2.930602     -3.300002      0.041305
  C      -3.770212     -2.615863      0.913330
  C      -4.456147     -1.449823      0.471057
  C      -3.159655      6.257961      5.375707
  C      -3.235219      7.094591      4.088756
  C      -4.451152      6.726103      3.218552
  C      -5.797082      7.122596      3.801500
  N      -5.827183      7.955431      4.829610
  C      -7.036659      8.269916      5.345564
  N      -8.221597      7.850373      4.957884
  C      -8.223189      7.010815      3.891084
  C      -9.443864      6.521763      3.407492
  C      -9.457269      5.650636      2.340013
  C      -8.258001      5.234343      1.724294
  C      -7.056139      5.703813      2.174381
  C      -7.009077      6.602093      3.262248
  C      -6.231268      3.452215      7.335443
  C      -6.820595      4.836501      7.043462
  C      -8.346668      4.882243      7.057755
  C      -9.053657      4.148542      5.946855
  N      -8.331607      3.549203      4.993952
  C      -8.990515      2.843809      4.022788
  N     -10.293632      2.655927      3.908735
  C     -11.071260      3.291823      4.855901
  C     -12.484461      3.170982      4.780716
  C     -13.291936      3.823734      5.717788
  C     -12.716854      4.610334      6.756506
  C     -11.338753      4.735013      6.855696
  C     -10.487147      4.080280      5.913168
  H      -3.325983      0.911147      2.468947
  H      -4.881415      1.486036      3.075095
  H      -4.751799     -0.598154      4.709052
  H      -3.565506     -1.230750      3.554513
  H      -5.756234     -2.070004      2.894807
  H      -6.501269     -0.452913      3.057526
  H      -6.258291      1.590666     -0.870685
  H      -3.280092     -1.342620     -2.781965
  H      -2.095327     -3.385331     -1.969219
  H      -2.418362     -4.195866      0.383681
  H      -3.917010     -2.975968      1.940005
  H      -4.132050      6.321814      5.905376
  H      -2.404872      6.712996      6.054201
  H      -2.301408      6.942979      3.499575
  H      -3.280042      8.164979      4.371949
  H      -4.353253      7.199027      2.225814
  H      -4.470454      5.632771      3.033181
  H      -7.010643      8.946541      6.198430
  H     -10.352678      6.836247      3.902545
  H     -10.395943      5.255550      1.979140
  H      -8.284090      4.517090      0.894716
  H      -6.135702      5.360865      1.706969
  H      -6.437784      3.176894      8.383339
  H      -6.752354      2.721506      6.704323
  H      -6.434819      5.557893      7.775596
  H      -6.462391      5.159264      6.063175
  H      -8.728536      4.502614      8.014037
  H      -8.675829      5.928361      7.013623
  H      -8.355555      2.381901      3.266491
  H     -12.905702      2.563117      3.969703
  H     -14.379113      3.732672      5.654201
  H     -13.364227      5.120759      7.482668
  H     -10.904854      5.347665      7.654783
  N      -5.428712      3.688653      4.250445
  H      -6.455122      3.807222      4.300014
97
Coordinates from ORCA-job orca E -6203.737940823219
  N      -3.334230      1.598173      4.458382
  Mo     -4.025397      3.282607      5.258351
  N      -4.784916      3.328303      7.082385
  C      -3.884298      3.556024      8.203511
  C      -2.711772      2.588815      8.091440
  N      -2.154998      2.647597      6.724344
  C      -1.677454      1.340358      6.233545
  C      -1.975728      1.160105      4.744122
  C      -1.171863      3.747872      6.565864
  C      -1.425248      4.504646      5.258673
  N      -2.837107      4.856150      5.170008
  H      -1.247612      1.712396      4.117767
  H      -1.850813      0.091369      4.497293
  H      -0.599271      1.208310      6.447434
  H      -2.231724      0.568322      6.783345
  H      -0.796667      5.409072      5.229256
  H      -1.118353      3.885879      4.401807
  H      -1.315697      4.447439      7.397399
  H      -0.139880      3.357864      6.628005
  H      -4.395867      3.382686      9.162481
  H      -3.513121      4.597401      8.221395
  H      -3.093811      1.574818      8.254447
  H      -1.935734      2.794863      8.851955
  C      -3.982732      0.904558      3.350323
  C      -4.401064     -0.536133      3.649923
  C      -5.566114     -0.979390      2.747803
  C      -5.348280     -0.683437      1.295608
  N      -5.961934      0.364804      0.799601
  C      -5.719819      0.683490     -0.498629
  N      -4.940649      0.076172     -1.350276
  C      -4.310358     -1.019099     -0.869703
  C      -3.446110     -1.739523     -1.722550
  C      -2.781257     -2.859458     -1.262028
  C      -2.965296     -3.303780      0.068765
  C      -3.804897     -2.615199      0.924144
  C      -4.487381     -1.460526      0.480864
  C      -3.190236      6.256884      5.396914
  C      -3.273624      7.113377      4.121073
  C      -4.457419      6.756087      3.234875
  C      -5.792239      7.122825      3.799828
  N      -5.821166      7.953300      4.825871
  C      -7.023958      8.253894      5.342444
  N      -8.203312      7.826602      4.957515
  C      -8.212516      6.986057      3.890491
  C      -9.458306      6.494396      3.413055
  C      -9.497977      5.629017      2.334729
  C      -8.302956      5.228220      1.703179
  C      -7.073849      5.697337      2.148286
  C      -7.002748      6.590521      3.253297
  C      -6.221959      3.416531      7.336968
  C      -6.814475      4.814213      7.051521
  C      -8.342277      4.865990      7.070391
  C      -9.042804      4.138759      5.946208
  N      -8.330072      3.565302      5.010246
  C      -8.984729      2.905770      4.034550
  N     -10.271298      2.743553      3.893029
  C     -11.038746      3.350176      4.827704
  C     -12.437480      3.254574      4.728430
  C     -13.238395      3.857740      5.661847
  C     -12.669916      4.574090      6.722675
  C     -11.306598      4.687767      6.841571
  C     -10.462144      4.079354      5.899873
  H      -3.320588      0.911201      2.462131
  H      -4.874801      1.474228      3.078316
  H      -4.734970     -0.592352      4.694799
  H      -3.560820     -1.227009      3.539387
  H      -5.753211     -2.046587      2.894752
  H      -6.458911     -0.436496      3.051143
  H      -6.242667      1.563037     -0.868879
  H      -3.322175     -1.383187     -2.744500
  H      -2.102799     -3.417934     -1.926075
  H      -2.431965     -4.199126      0.415669
  H      -3.939757     -2.964973      1.946289
  H      -4.155338      6.304210      5.912017
  H      -2.452503      6.706298      6.083562
  H      -2.350847      6.985756      3.551926
  H      -3.340942      8.165739      4.411412
  H      -4.367472      7.240576      2.246957
  H      -4.453097      5.679294      3.047592
  H      -7.003419      8.937388      6.191828
  H     -10.374466      6.817976      3.925499
  H     -10.462175      5.239629      1.977690
  H      -8.353762      4.533187      0.862646
  H      -6.157523      5.369133      1.658444
  H      -6.427914      3.132751      8.397764
  H      -6.739287      2.675986      6.695979
  H      -6.426466      5.543294      7.794081
  H      -6.452606      5.143315      6.058275
  H      -8.737995      4.479861      8.039867
  H      -8.663909      5.931096      7.028361
  H      -8.337510      2.440600      3.269539
  H     -12.851912      2.695664      3.899773
  H     -14.318387      3.780693      5.581158
  H     -13.314379      5.042659      7.451119
  H     -10.876661      5.249279      7.660035
  N      -5.436156      3.678792      4.254874
  H      -6.479594      3.784474      4.317663
97
Coordinates from ORCA-job orca E -6203.739090017326
  N      -3.329755      1.608539      4.450393
  Mo     -4.018974      3.289279      5.246780
  N      -4.786679      3.339784      7.068158
  C      -3.889300      3.567441      8.196115
  C      -2.719861      2.596581      8.087571
  N      -2.156848      2.654280      6.717372
  C      -1.677174      1.342529      6.224193
  C      -1.969395      1.163176      4.745454
  C      -1.178260      3.759198      6.562197
  C      -1.427753      4.517857      5.256342
  N      -2.835672      4.863047      5.169843
  H      -1.231127      1.704646      4.130056
  H      -1.841488      0.097921      4.500594
  H      -0.601088      1.195822      6.434133
  H      -2.236448      0.571102      6.767138
  H      -0.804967      5.421935      5.233170
  H      -1.120660      3.907351      4.397549
  H      -1.327580      4.459989      7.393045
  H      -0.150129      3.374246      6.627853
  H      -4.405020      3.394859      9.156628
  H      -3.517313      4.609541      8.214369
  H      -3.099371      1.579811      8.251133
  H      -1.949776      2.806071      8.853370
  C      -3.983060      0.919642      3.330028
  C      -4.425965     -0.527224      3.631177
  C      -5.590414     -0.984467      2.695522
  C      -5.329150     -0.694126      1.248648
  N      -5.962957      0.390806      0.736341
  C      -5.685901      0.712180     -0.547391
  N      -4.859791      0.079707     -1.376492
  C      -4.224304     -1.051404     -0.884508
  C      -3.369794     -1.790251     -1.723800
  C      -2.762477     -2.921692     -1.254872
  C      -2.975819     -3.359442      0.064309
  C      -3.789984     -2.660825      0.905316
  C      -4.436572     -1.492866      0.453915
  C      -3.182744      6.257051      5.403427
  C      -3.253274      7.109156      4.127600
  C      -4.444791      6.740694      3.247136
  C      -5.783620      7.119966      3.822150
  N      -5.818222      7.984946      4.854035
  C      -7.039552      8.311481      5.374769
  N      -8.222756      7.868673      4.989140
  C      -8.218658      6.987145      3.915423
  C      -9.460841      6.482764      3.436680
  C      -9.490989      5.621349      2.360555
  C      -8.292362      5.229307      1.729068
  C      -7.061042      5.692217      2.175228
  C      -6.996329      6.581126      3.277587
  C      -6.223176      3.430739      7.331895
  C      -6.815234      4.825668      7.047348
  C      -8.344748      4.870509      7.066704
  C      -9.048506      4.140464      5.953460
  N      -8.328947      3.561174      5.008288
  C      -8.988222      2.886048      4.044716
  N     -10.287148      2.703706      3.926929
  C     -11.059895      3.316329      4.864572
  C     -12.466880      3.204965      4.779238
  C     -13.275204      3.843188      5.702524
  C     -12.707732      4.606261      6.743124
  C     -11.332246      4.719847      6.852670
  C     -10.479190      4.077302      5.919018
  H      -3.307040      0.916964      2.444661
  H      -4.872755      1.503544      3.044338
  H      -4.782061     -0.575272      4.673684
  H      -3.564060     -1.227000      3.539380
  H      -5.784672     -2.065989      2.840327
  H      -6.511416     -0.433869      2.971693
  H      -6.213494      1.612459     -0.928771
  H      -3.226630     -1.436746     -2.742046
  H      -2.113844     -3.488879     -1.909669
  H      -2.493142     -4.260087      0.416871
  H      -3.958190     -3.006899      1.921355
  H      -4.148788      6.308014      5.913825
  H      -2.443055      6.700405      6.091398
  H      -2.326951      6.975495      3.550379
  H      -3.312783      8.168722      4.417205
  H      -4.347500      7.219833      2.250857
  H      -4.451382      5.650442      3.059467
  H      -7.033051      9.031943      6.217437
  H     -10.379844      6.803660      3.947660
  H     -10.449031      5.232602      2.003451
  H      -8.340105      4.552596      0.893786
  H      -6.144053      5.374921      1.686152
  H      -6.420597      3.148600      8.388153
  H      -6.745854      2.696811      6.698036
  H      -6.434811      5.555759      7.784218
  H      -6.450457      5.150895      6.057432
  H      -8.735767      4.485588      8.028500
  H      -8.670316      5.926435      7.023371
  H      -8.347169      2.432590      3.285293
  H     -12.883615      2.614514      3.963885
  H     -14.363248      3.762437      5.628645
  H     -13.362090      5.113934      7.465549
  H     -10.903847      5.319686      7.657741
  N      -5.417717      3.689112      4.235078
  H      -6.453168      3.804000      4.270446
97
Coordinates from ORCA-job orca E -6203.738948386053
  N      -3.345238      1.611160      4.443252
  Mo     -4.022881      3.297262      5.247090
  N      -4.793980      3.354291      7.069959
  C      -3.899043      3.572790      8.196078
  C      -2.730844      2.590607      8.084614
  N      -2.162895      2.642656      6.713836
  C      -1.696440      1.322708      6.219465
  C      -1.990134      1.147905      4.732803
  C      -1.164493      3.736658      6.553748
  C      -1.403850      4.497159      5.243242
  N      -2.816137      4.860489      5.160924
  H      -1.245103      1.695818      4.109434
  H      -1.873450      0.068649      4.482840
  H      -0.630059      1.175369      6.432567
  H      -2.255070      0.556960      6.761282
  H      -0.760160      5.402264      5.212616
  H      -1.101636      3.869513      4.381201
  H      -1.301299      4.443441      7.390953
  H      -0.131873      3.332825      6.615138
  H      -4.424991      3.401685      9.157184
  H      -3.514262      4.617107      8.215961
  H      -3.124286      1.574939      8.246996
  H      -1.958227      2.789617      8.848910
  C      -3.997549      0.934584      3.331663
  C      -4.435975     -0.504934      3.641436
  C      -5.599604     -0.944940      2.722052
  C      -5.355236     -0.652848      1.263586
  N      -5.962805      0.417017      0.743993
  C      -5.690349      0.726858     -0.546565
  N      -4.889835      0.100583     -1.381450
  C      -4.271492     -1.017750     -0.881686
  C      -3.394621     -1.764744     -1.721115
  C      -2.743685     -2.899852     -1.232596
  C      -2.950876     -3.329533      0.096452
  C      -3.807381     -2.618642      0.934812
  C      -4.477978     -1.448003      0.466992
  C      -3.152256      6.261855      5.390564
  C      -3.222928      7.104279      4.115141
  C      -4.431343      6.744289      3.243251
  C      -5.776031      7.134528      3.822379
  N      -5.806818      7.982347      4.856634
  C      -7.029267      8.307645      5.376363
  N      -8.224680      7.876677      4.983806
  C      -8.219533      7.016072      3.908688
  C      -9.446019      6.514491      3.419936
  C      -9.456780      5.640409      2.350058
  C      -8.248513      5.227892      1.729334
  C      -7.037832      5.703803      2.182132
  C      -6.992887      6.606058      3.277822
  C      -6.230856      3.455943      7.320022
  C      -6.821221      4.828130      7.033445
  C      -8.348371      4.872377      7.046348
  C      -9.062181      4.136888      5.940467
  N      -8.342801      3.526741      4.973509
  C      -9.010485      2.817542      4.005683
  N     -10.321434      2.635777      3.908529
  C     -11.092608      3.278196      4.866191
  C     -12.505078      3.153850      4.800729
  C     -13.300270      3.794157      5.736109
  C     -12.718917      4.580809      6.769360
  C     -11.341357      4.714710      6.861679
  C     -10.498654      4.067406      5.917922
  H      -3.328476      0.932190      2.449186
  H      -4.875576      1.529523      3.052548
  H      -4.786914     -0.559658      4.687102
  H      -3.590801     -1.200842      3.546748
  H      -5.790450     -2.014146      2.873328
  H      -6.505633     -0.399230      3.008183
  H      -6.189204      1.608627     -0.929664
  H      -3.249123     -1.420025     -2.747328
  H      -2.066717     -3.469910     -1.882147
  H      -2.434658     -4.230030      0.463706
  H      -3.965883     -2.960199      1.960698
  H      -4.125694      6.321733      5.916387
  H      -2.398109      6.709107      6.071810
  H      -2.292831      6.958299      3.530338
  H      -3.268561      8.166214      4.404282
  H      -4.332137      7.222884      2.258257
  H      -4.445801      5.657880      3.053516
  H      -7.011188      8.997505      6.225102
  H     -10.355710      6.822908      3.913072
  H     -10.397861      5.238727      1.987702
  H      -8.273774      4.509462      0.893655
  H      -6.111647      5.364169      1.708005
  H      -6.433031      3.183293      8.354497
  H      -6.747264      2.736934      6.695637
  H      -6.440900      5.541370      7.758932
  H      -6.465529      5.148405      6.064172
  H      -8.727726      4.496545      7.998423
  H      -8.675762      5.914405      6.998766
  H      -8.384621      2.349752      3.243002
  H     -12.932814      2.542513      3.990983
  H     -14.387349      3.695760      5.678143
  H     -13.360252      5.083027      7.497478
  H     -10.903216      5.327722      7.659207
  N      -5.428103      3.705084      4.240328
  H      -6.439460      3.821800      4.286889
97
Coordinates from ORCA-job orca E -6203.738613784316
  N      -3.337909      1.608975      4.441159
  Mo     -4.024187      3.287559      5.250393
  N      -4.785952      3.328903      7.075944
  C      -3.887820      3.549642      8.198575
  C      -2.720641      2.578608      8.084771
  N      -2.158354      2.640137      6.716681
  C      -1.681978      1.332215      6.218663
  C      -1.977206      1.166768      4.728695
  C      -1.169353      3.738518      6.563657
  C      -1.414713      4.498970      5.250888
  N      -2.827899      4.859423      5.163484
  H      -1.237812      1.718935      4.112078
  H      -1.855333      0.104679      4.477887
  H      -0.593257      1.189596      6.436211
  H      -2.252496      0.549558      6.765528
  H      -0.777842      5.403363      5.218432
  H      -1.107300      3.874084      4.390644
  H      -1.318844      4.444057      7.393643
  H      -0.138990      3.338867      6.631024
  H      -4.404617      3.377308      9.158970
  H      -3.514217      4.589182      8.220606
  H      -3.105910      1.566275      8.240281
  H      -1.946597      2.775546      8.844759
  C      -3.991078      0.921034      3.335981
  C      -4.427119     -0.518104      3.643978
  C      -5.585491     -0.961124      2.733390
  C      -5.330256     -0.674453      1.279983
  N      -5.943632      0.382768      0.768127
  C      -5.671599      0.696478     -0.530471
  N      -4.856427      0.071139     -1.372871
  C      -4.233378     -1.035024     -0.877594
  C      -3.365207     -1.771618     -1.726635
  C      -2.733024     -2.905639     -1.252078
  C      -2.944244     -3.343588      0.082993
  C      -3.785992     -2.636110      0.936753
  C      -4.447268     -1.467505      0.477195
  C      -3.174560      6.263669      5.390540
  C      -3.256558      7.118325      4.114170
  C      -4.458640      6.758127      3.234447
  C      -5.801318      7.134238      3.810330
  N      -5.838079      7.954506      4.833678
  C      -7.040512      8.249827      5.341615
  N      -8.220639      7.830570      4.949585
  C      -8.221330      7.006425      3.887734
  C      -9.452305      6.522605      3.402940
  C      -9.477309      5.656558      2.326772
  C      -8.277107      5.247442      1.705664
  C      -7.063492      5.715819      2.159991
  C      -7.008274      6.608645      3.260887
  C      -6.223462      3.420992      7.334676
  C      -6.817538      4.829726      7.045942
  C      -8.343657      4.871637      7.070436
  C      -9.052308      4.131112      5.948844
  N      -8.334274      3.541208      4.976990
  C      -9.000074      2.867104      3.995537
  N     -10.311603      2.713717      3.888111
  C     -11.083655      3.337155      4.853467
  C     -12.502467      3.250664      4.782278
  C     -13.298148      3.862611      5.738018
  C     -12.706545      4.577782      6.792060
  C     -11.326630      4.686292      6.886611
  C     -10.486114      4.071144      5.924931
  H      -3.330541      0.918703      2.452867
  H      -4.877644      1.498619      3.061086
  H      -4.772214     -0.561839      4.686687
  H      -3.590480     -1.217972      3.549460
  H      -5.782126     -2.033762      2.887810
  H      -6.490395     -0.405148      3.020153
  H      -6.205842      1.583895     -0.913519
  H      -3.226440     -1.417603     -2.752196
  H      -2.077329     -3.468210     -1.910185
  H      -2.451644     -4.240321      0.437789
  H      -3.950683     -2.979360      1.961894
  H      -4.144756      6.320085      5.910264
  H      -2.432495      6.710249      6.078409
  H      -2.326922      6.986986      3.531457
  H      -3.317952      8.180734      4.406439
  H      -4.369309      7.242677      2.245082
  H      -4.466213      5.671310      3.040276
  H      -7.018175      8.916721      6.192933
  H     -10.366266      6.841165      3.904297
  H     -10.428765      5.266570      1.963682
  H      -8.314798      4.538587      0.863640
  H      -6.140920      5.381346      1.681182
  H      -6.427550      3.131067      8.401756
  H      -6.742674      2.679154      6.687070
  H      -6.433449      5.570256      7.792189
  H      -6.455244      5.159147      6.044204
  H      -8.731260      4.485805      8.044724
  H      -8.668495      5.936361      7.028173
  H      -8.364387      2.398554      3.228093
  H     -12.934755      2.694010      3.960509
  H     -14.387475      3.791590      5.677139
  H     -13.342522      5.048053      7.532907
  H     -10.881559      5.245242      7.698392
  N      -5.430161      3.690372      4.257036
  H      -6.473659      3.803966      4.315041
97
Coordinates from ORCA-job orca E -6203.739323274237
  N      -3.336151      1.605973      4.441603
  Mo     -4.033053      3.283278      5.249420
  N      -4.786706      3.326346      7.078258
  C      -3.881412      3.552813      8.203699
  C      -2.709097      2.584845      8.081754
  N      -2.158292      2.648637      6.707004
  C      -1.681925      1.339285      6.208038
  C      -1.978228      1.160927      4.728617
  C      -1.179757      3.754853      6.547288
  C      -1.441311      4.515612      5.246044
  N      -2.850102      4.857985      5.165898
  H      -1.249690      1.704945      4.107516
  H      -1.852033      0.097069      4.481334
  H      -0.608194      1.198418      6.414440
  H      -2.235120      0.570041      6.754741
  H      -0.820657      5.420718      5.221864
  H      -1.138216      3.907280      4.384702
  H      -1.320913      4.449503      7.383258
  H      -0.149308      3.372130      6.604708
  H      -4.389123      3.374225      9.169887
  H      -3.509009      4.601013      8.223337
  H      -3.087399      1.565364      8.244139
  H      -1.931081      2.792995      8.844020
  C      -3.989289      0.917043      3.325806
  C      -4.435885     -0.520340      3.628383
  C      -5.588981     -0.962493      2.693260
  C      -5.320863     -0.679411      1.246062
  N      -5.910843      0.391607      0.727543
  C      -5.620453      0.701862     -0.562738
  N      -4.813917      0.066835     -1.388334
  C      -4.215367     -1.050511     -0.886525
  C      -3.353785     -1.797048     -1.714516
  C      -2.744737     -2.934026     -1.234446
  C      -2.973864     -3.370894      0.091055
  C      -3.804851     -2.658961      0.923132
  C      -4.442867     -1.484992      0.458739
  C      -3.202619      6.255481      5.396686
  C      -3.285965      7.110750      4.116908
  C      -4.471051      6.745406      3.235510
  C      -5.803763      7.115522      3.811468
  N      -5.829285      7.970356      4.841317
  C      -7.037751      8.286539      5.368504
  N      -8.216956      7.847292      4.992777
  C      -8.225948      6.980574      3.920371
  C      -9.471573      6.485589      3.449023
  C      -9.513530      5.628218      2.369600
  C      -8.324620      5.237658      1.730699
  C      -7.094159      5.698609      2.169913
  C      -7.017106      6.580584      3.274032
  C      -6.222614      3.412840      7.340473
  C      -6.812888      4.806465      7.068974
  C      -8.341817      4.862982      7.086535
  C      -9.044403      4.147544      5.967290
  N      -8.334192      3.583192      5.036970
  C      -8.989068      2.920804      4.067398
  N     -10.269800      2.737808      3.926668
  C     -11.036049      3.338974      4.854938
  C     -12.432067      3.231577      4.755732
  C     -13.240354      3.866485      5.681415
  C     -12.679593      4.618796      6.734961
  C     -11.314384      4.725697      6.854876
  C     -10.463917      4.088451      5.920247
  H      -3.311584      0.907638      2.439603
  H      -4.873895      1.502074      3.039588
  H      -4.798583     -0.564805      4.665450
  H      -3.590368     -1.223642      3.543931
  H      -5.794413     -2.034812      2.841142
  H      -6.493200     -0.403661      2.965918
  H      -6.116434      1.597566     -0.950538
  H      -3.195155     -1.446289     -2.734515
  H      -2.077443     -3.511536     -1.880925
  H      -2.484296     -4.280560      0.453283
  H      -3.979991     -3.003470      1.941583
  H      -4.165132      6.300158      5.912163
  H      -2.462579      6.705097      6.081831
  H      -2.365131      6.981564      3.544317
  H      -3.350566      8.167296      4.403843
  H      -4.380427      7.228399      2.240081
  H      -4.470725      5.660935      3.050953
  H      -7.020697      8.997866      6.215661
  H     -10.388173      6.812949      3.967770
  H     -10.476764      5.244733      2.016504
  H      -8.380576      4.566460      0.892818
  H      -6.186665      5.383421      1.674879
  H      -6.424029      3.124266      8.395860
  H      -6.745792      2.679901      6.700244
  H      -6.424619      5.522141      7.812582
  H      -6.451154      5.142583      6.085506
  H      -8.735053      4.475930      8.046518
  H      -8.663255      5.920475      7.048243
  H      -8.345342      2.472276      3.305499
  H     -12.842572      2.650025      3.931708
  H     -14.321616      3.791069      5.599629
  H     -13.333262      5.124061      7.458030
  H     -10.889700      5.317532      7.668108
  N      -5.443747      3.683728      4.248876
  H      -6.484753      3.795843      4.306300
97
Coordinates from ORCA-job orca E -6203.741087091755
  N      -3.343623      1.629313      4.427556
  Mo     -4.019205      3.307851      5.239875
  N      -4.795026      3.352446      7.058901
  C      -3.901540      3.564400      8.178681
  C      -2.734321      2.587123      8.066664
  N      -2.163541      2.645809      6.705422
  C      -1.694424      1.329914      6.210460
  C      -1.987872      1.168158      4.718334
  C      -1.172395      3.738835      6.556093
  C      -1.407049      4.504937      5.249089
  N      -2.817949      4.871639      5.161543
  H      -1.243443      1.724720      4.103784
  H      -1.869531      0.089796      4.457955
  H      -0.623295      1.180834      6.432110
  H      -2.257465      0.555386      6.742615
  H      -0.766100      5.407318      5.221907
  H      -1.102178      3.881861      4.391457
  H      -1.317862      4.441021      7.389119
  H      -0.141813      3.338298      6.621146
  H      -4.425408      3.389910      9.128708
  H      -3.521032      4.596814      8.203294
  H      -3.127675      1.579076      8.223272
  H      -1.965323      2.778639      8.828396
  C      -3.998606      0.946926      3.318568
  C      -4.455111     -0.491091      3.626441
  C      -5.614993     -0.932507      2.682258
  C      -5.339045     -0.660328      1.231240
  N      -5.940804      0.415069      0.693826
  C      -5.643185      0.711911     -0.590094
  N      -4.823721      0.067579     -1.399739
  C      -4.217898     -1.052843     -0.882798
  C      -3.350046     -1.808903     -1.697788
  C      -2.741371     -2.936471     -1.198824
  C      -2.973570     -3.351659      0.124619
  C      -3.811248     -2.634533      0.940560
  C      -4.450761     -1.470958      0.459609
  C      -3.155653      6.267127      5.394267
  C      -3.220094      7.108717      4.121967
  C      -4.430909      6.749783      3.250422
  C      -5.774458      7.135888      3.829352
  N      -5.798230      7.977213      4.869748
  C      -7.020980      8.302461      5.393173
  N      -8.216905      7.877611      4.998350
  C      -8.221519      7.018657      3.916947
  C      -9.459320      6.516779      3.430621
  C      -9.479651      5.645407      2.360855
  C      -8.272533      5.231196      1.741152
  C      -7.050167      5.703177      2.190183
  C      -6.996081      6.608145      3.284546
  C      -6.232356      3.452595      7.314270
  C      -6.823573      4.837090      7.033019
  C      -8.351329      4.881103      7.055663
  C      -9.063480      4.144413      5.949874
  N      -8.345344      3.541850      4.995483
  C      -9.013158      2.848790      4.035726
  N     -10.319147      2.672604      3.929888
  C     -11.089558      3.304560      4.877394
  C     -12.498322      3.179305      4.807177
  C     -13.292189      3.790633      5.742882
  C     -12.712008      4.551638      6.780896
  C     -11.338323      4.693330      6.874518
  C     -10.497709      4.073189      5.928757
  H      -3.327931      0.936825      2.444204
  H      -4.870686      1.548516      3.033691
  H      -4.823282     -0.536368      4.668599
  H      -3.602405     -1.198154      3.546723
  H      -5.823891     -2.000653      2.839197
  H      -6.528513     -0.370013      2.941454
  H      -6.140558      1.601911     -0.989670
  H      -3.187021     -1.474073     -2.720064
  H      -2.073208     -3.518382     -1.833411
  H      -2.485610     -4.251198      0.501598
  H      -3.990027     -2.964862      1.961565
  H      -4.126726      6.325190      5.915583
  H      -2.403376      6.711173      6.074571
  H      -2.288384      6.959662      3.534242
  H      -3.260819      8.168320      4.417042
  H      -4.333590      7.227949      2.267695
  H      -4.443417      5.671085      3.054726
  H      -7.001229      8.991975      6.243830
  H     -10.370937      6.825271      3.930484
  H     -10.427018      5.242540      2.001831
  H      -8.303405      4.515676      0.913139
  H      -6.123506      5.357079      1.713691
  H      -6.432576      3.174350      8.355792
  H      -6.749462      2.731076      6.686026
  H      -6.441403      5.559378      7.766064
  H      -6.466132      5.162408      6.050652
  H      -8.734045      4.501300      8.014996
  H      -8.675585      5.932050      7.009285
  H      -8.378710      2.377523      3.272554
  H     -12.923768      2.582371      3.993478
  H     -14.377968      3.686016      5.682227
  H     -13.352529      5.025679      7.514345
  H     -10.898794      5.284350      7.677816
  N      -5.433149      3.701203      4.229499
  H      -6.454549      3.807614      4.259875
97
Coordinates from ORCA-job orca E -6203.739145485265
  N      -3.326883      1.621646      4.422705
  Mo     -4.024053      3.292426      5.244797
  N      -4.787158      3.325382      7.075193
  C      -3.888327      3.544070      8.215859
  C      -2.718128      2.569030      8.090279
  N      -2.157330      2.644732      6.706462
  C      -1.677434      1.338730      6.191231
  C      -1.963025      1.172589      4.713770
  C      -1.168807      3.754513      6.555534
  C      -1.419316      4.521446      5.248190
  N      -2.830593      4.866029      5.168516
  H      -1.220732      1.719197      4.099067
  H      -1.836811      0.114498      4.465813
  H      -0.607013      1.192995      6.392567
  H      -2.234726      0.567861      6.730093
  H      -0.789430      5.431879      5.222780
  H      -1.111610      3.906173      4.378148
  H      -1.318223      4.457509      7.396716
  H      -0.136817      3.359098      6.617804
  H      -4.406881      3.362784      9.193644
  H      -3.511639      4.603852      8.241973
  H      -3.100215      1.539656      8.238774
  H      -1.941901      2.767539      8.861425
  C      -3.981585      0.936462      3.307760
  C      -4.422849     -0.497130      3.624647
  C      -5.574846     -0.943856      2.715877
  C      -5.323201     -0.674059      1.255929
  N      -5.925887      0.393679      0.727011
  C      -5.662362      0.691228     -0.572284
  N      -4.870941      0.048545     -1.404872
  C      -4.251222     -1.070213     -0.893997
  C      -3.381106     -1.832476     -1.730638
  C      -2.742804     -2.971597     -1.233641
  C      -2.955816     -3.387934      0.102177
  C      -3.798778     -2.660555      0.941030
  C      -4.455990     -1.486416      0.464364
  C      -3.185561      6.266387      5.401849
  C      -3.278670      7.130696      4.129677
  C      -4.466200      6.769356      3.246018
  C      -5.807352      7.139290      3.828279
  N      -5.849159      7.968749      4.867396
  C      -7.063259      8.271984      5.388898
  N      -8.245409      7.842609      4.993647
  C      -8.233540      7.006964      3.912869
  C      -9.453949      6.513341      3.421691
  C      -9.459083      5.645910      2.337173
  C      -8.251871      5.243298      1.708979
  C      -7.047593      5.718749      2.167539
  C      -7.009242      6.610648      3.276407
  C      -6.223431      3.416197      7.332443
  C      -6.814871      4.812973      7.057760
  C      -8.341986      4.858633      7.079317
  C      -9.051108      4.130500      5.956286
  N      -8.330905      3.543006      4.979284
  C      -8.993947      2.865427      3.993191
  N     -10.306741      2.702863      3.886121
  C     -11.080116      3.324500      4.852927
  C     -12.497831      3.233834      4.776881
  C     -13.299915      3.871074      5.725323
  C     -12.717027      4.612964      6.779184
  C     -11.334314      4.712689      6.881013
  C     -10.486640      4.072978      5.925966
  H      -3.307658      0.926644      2.415574
  H      -4.870812      1.515814      3.023603
  H      -4.772155     -0.534390      4.663825
  H      -3.590942     -1.195198      3.539586
  H      -5.772989     -2.014755      2.882616
  H      -6.470243     -0.385687      2.999168
  H      -6.170244      1.576198     -0.966329
  H      -3.238643     -1.495903     -2.761721
  H      -2.080747     -3.552297     -1.881215
  H      -2.460772     -4.288095      0.473416
  H      -3.961535     -2.991108      1.970773
  H      -4.153570      6.309250      5.918942
  H      -2.449081      6.712567      6.096642
  H      -2.358145      7.016908      3.558952
  H      -3.355265      8.184028      4.419578
  H      -4.377641      7.264653      2.257510
  H      -4.467299      5.675071      3.047375
  H      -7.047267      8.944235      6.249980
  H     -10.368697      6.822186      3.924924
  H     -10.398702      5.249570      1.969339
  H      -8.274814      4.534943      0.861048
  H      -6.121526      5.389776      1.686718
  H      -6.429326      3.121183      8.383271
  H      -6.741328      2.690122      6.683144
  H      -6.431845      5.532079      7.800887
  H      -6.456266      5.148374      6.075790
  H      -8.724670      4.468813      8.041946
  H      -8.669234      5.913317      7.045235
  H      -8.365464      2.414980      3.230251
  H     -12.926619      2.663558      3.952988
  H     -14.391566      3.805104      5.659470
  H     -13.363099      5.116427      7.515410
  H     -10.896242      5.297916      7.693745
  N      -5.416868      3.707864      4.266833
  H      -6.450205      3.825254      4.324619
97
Coordinates from ORCA-job orca E -6203.739697388532
  N      -3.339489      1.627417      4.423469
  Mo     -4.031914      3.298458      5.249796
  N      -4.785300      3.327909      7.076581
  C      -3.881213      3.540937      8.193868
  C      -2.710681      2.576285      8.067340
  N      -2.158994      2.644895      6.701648
  C      -1.689617      1.337686      6.201975
  C      -1.986803      1.177237      4.703992
  C      -1.173308      3.742416      6.550508
  C      -1.426858      4.511064      5.250750
  N      -2.837109      4.869609      5.165293
  H      -1.253616      1.733211      4.086322
  H      -1.872423      0.109014      4.440359
  H      -0.601747      1.196934      6.427656
  H      -2.260001      0.555743      6.751056
  H      -0.795978      5.413569      5.229284
  H      -1.121959      3.898327      4.388853
  H      -1.313447      4.430621      7.389311
  H      -0.144011      3.350432      6.608021
  H      -4.390633      3.356359      9.145216
  H      -3.508309      4.575978      8.226643
  H      -3.095860      1.566158      8.218594
  H      -1.930334      2.769184      8.824640
  C      -3.997299      0.948146      3.312770
  C      -4.456133     -0.484956      3.619936
  C      -5.606125     -0.914279      2.685564
  C      -5.318344     -0.642402      1.237419
  N      -5.878741      0.427660      0.702146
  C      -5.559944      0.718892     -0.588928
  N      -4.739027      0.059882     -1.402919
  C      -4.171126     -1.060107     -0.882776
  C      -3.295438     -1.837611     -1.697637
  C      -2.710417     -2.988253     -1.195684
  C      -2.976463     -3.406177      0.134892
  C      -3.827124     -2.659518      0.955076
  C      -4.439323     -1.471749      0.466455
  C      -3.180990      6.278370      5.386327
  C      -3.253514      7.121210      4.095684
  C      -4.459742      6.749895      3.227674
  C      -5.796259      7.129080      3.816728
  N      -5.812310      7.966044      4.842141
  C      -7.009369      8.264690      5.367605
  N      -8.195702      7.831643      4.993423
  C      -8.218087      6.990543      3.929504
  C      -9.469071      6.505421      3.459549
  C      -9.527229      5.659977      2.382194
  C      -8.344593      5.272826      1.743347
  C      -7.108436      5.730796      2.181183
  C      -7.018826      6.600311      3.283919
  C      -6.222033      3.410659      7.328749
  C      -6.820462      4.799792      7.064097
  C      -8.346718      4.844152      7.074641
  C      -9.057147      4.123638      5.954066
  N      -8.347106      3.547391      4.991347
  C      -9.015697      2.878837      4.013764
  N     -10.312893      2.705890      3.898215
  C     -11.075295      3.314928      4.856911
  C     -12.483195      3.216042      4.781699
  C     -13.279985      3.851851      5.733032
  C     -12.697633      4.595290      6.787249
  C     -11.323807      4.698724      6.885196
  C     -10.483826      4.062983      5.926204
  H      -3.326450      0.935956      2.431604
  H      -4.870123      1.545009      3.029480
  H      -4.827734     -0.523023      4.654636
  H      -3.623608     -1.195968      3.547492
  H      -5.826292     -1.981620      2.838996
  H      -6.504369     -0.343179      2.946591
  H      -6.042290      1.616750     -0.991256
  H      -3.110318     -1.500691     -2.720388
  H      -2.043364     -3.582476     -1.828784
  H      -2.516690     -4.318715      0.512395
  H      -4.033444     -2.988137      1.976665
  H      -4.149139      6.338008      5.909061
  H      -2.434951      6.733487      6.065327
  H      -2.324380      6.970837      3.507096
  H      -3.298994      8.196861      4.375867
  H      -4.370690      7.222878      2.223653
  H      -4.472517      5.655257      3.049503
  H      -6.978762      8.957781      6.215640
  H     -10.379486      6.830329      3.975002
  H     -10.499736      5.282606      2.031330
  H      -8.411299      4.604019      0.903033
  H      -6.208258      5.424098      1.688359
  H      -6.424599      3.114083      8.381486
  H      -6.739187      2.679588      6.681017
  H      -6.436867      5.508898      7.813199
  H      -6.464294      5.144254      6.088177
  H      -8.732120      4.457919      8.032090
  H      -8.671098      5.896184      7.034694
  H      -8.384158      2.424024      3.237772
  H     -12.910468      2.643749      3.959315
  H     -14.364388      3.781181      5.668482
  H     -13.337633      5.094681      7.526100
  H     -10.884402      5.282866      7.696576
  N      -5.451297      3.705647      4.250548
  H      -6.487197      3.811238      4.322026
97
Coordinates from ORCA-job orca E -6203.739366053678
  N      -3.350923      1.625020      4.417221
  Mo     -4.035588      3.296903      5.239545
  N      -4.796176      3.338021      7.063997
  C      -3.894389      3.557738      8.184224
  C      -2.724975      2.581507      8.063407
  N      -2.168768      2.642392      6.692429
  C      -1.696881      1.329042      6.186265
  C      -1.993946      1.165832      4.706321
  C      -1.181322      3.743066      6.540993
  C      -1.433960      4.511387      5.242729
  N      -2.846924      4.863848      5.164826
  H      -1.258849      1.715457      4.092507
  H      -1.868608      0.095713      4.450627
  H      -0.627970      1.179630      6.396275
  H      -2.253792      0.554416      6.715778
  H      -0.801261      5.413162      5.223329
  H      -1.134480      3.902806      4.378670
  H      -1.317966      4.441783      7.378116
  H      -0.148235      3.353450      6.595650
  H      -4.407263      3.379449      9.144620
  H      -3.519349      4.599252      8.205720
  H      -3.111929      1.565795      8.228719
  H      -1.950934      2.783377      8.823678
  C      -4.003583      0.942255      3.306829
  C      -4.474963     -0.490188      3.609927
  C      -5.621672     -0.933997      2.640495
  C      -5.307472     -0.674237      1.194846
  N      -5.875060      0.401306      0.645900
  C      -5.542495      0.689915     -0.637584
  N      -4.721835      0.032546     -1.431919
  C      -4.153154     -1.085778     -0.901037
  C      -3.297911     -1.847466     -1.698845
  C      -2.721126     -2.979128     -1.190891
  C      -2.975029     -3.394738      0.134513
  C      -3.804502     -2.668591      0.935818
  C      -4.415749     -1.499471      0.441697
  C      -3.188577      6.256208      5.401977
  C      -3.263030      7.107352      4.135594
  C      -4.461729      6.756724      3.256391
  C      -5.796851      7.131667      3.825009
  N      -5.829426      7.978611      4.857247
  C      -7.047199      8.304165      5.380563
  N      -8.228450      7.880217      4.994459
  C      -8.226925      7.017852      3.918747
  C      -9.465036      6.525067      3.438907
  C      -9.489710      5.651790      2.363741
  C      -8.287218      5.235614      1.735874
  C      -7.065733      5.700322      2.181321
  C      -7.006969      6.603116      3.280901
  C      -6.232717      3.436326      7.330972
  C      -6.818076      4.834645      7.057167
  C      -8.348202      4.890392      7.087666
  C      -9.061023      4.163081      5.978997
  N      -8.351179      3.583515      5.036652
  C      -9.015617      2.907714      4.078816
  N     -10.308991      2.728463      3.961367
  C     -11.073334      3.341373      4.900377
  C     -12.474396      3.218194      4.822895
  C     -13.268818      3.818881      5.756598
  C     -12.693635      4.565641      6.797986
  C     -11.326929      4.704548      6.897080
  C     -10.487390      4.094458      5.953960
  H      -3.322776      0.920190      2.436832
  H      -4.872719      1.545336      3.014143
  H      -4.861830     -0.524725      4.645272
  H      -3.623254     -1.206638      3.546790
  H      -5.843133     -2.002614      2.797464
  H      -6.541366     -0.358172      2.877040
  H      -6.017462      1.588522     -1.050417
  H      -3.116634     -1.512535     -2.719785
  H      -2.057873     -3.570305     -1.814265
  H      -2.503853     -4.303005      0.520417
  H      -4.002059     -2.997538      1.954659
  H      -4.156395      6.308691      5.923064
  H      -2.436566      6.698560      6.084041
  H      -2.334421      6.966372      3.553409
  H      -3.311743      8.158214      4.435462
  H      -4.368327      7.242897      2.280616
  H      -4.464280      5.688960      3.060479
  H      -7.034394      9.001736      6.228029
  H     -10.381332      6.848986      3.947538
  H     -10.441918      5.261167      2.006169
  H      -8.325647      4.531039      0.902555
  H      -6.141914      5.354825      1.693442
  H      -6.429867      3.150888      8.382804
  H      -6.759174      2.709908      6.697366
  H      -6.426444      5.557819      7.797231
  H      -6.457250      5.165972      6.064885
  H      -8.737315      4.507801      8.055553
  H      -8.668639      5.953270      7.044129
  H      -8.374268      2.442157      3.310621
  H     -12.894484      2.631092      4.006368
  H     -14.350679      3.716607      5.692064
  H     -13.333608      5.030592      7.528509
  H     -10.891830      5.285136      7.702293
  N      -5.461116      3.699708      4.228376
  H      -6.484866      3.816007      4.254907
97
Coordinates from ORCA-job orca E -6203.740664064066
  N      -3.323377      1.654928      4.411134
  Mo     -4.011738      3.317506      5.239624
  N      -4.792947      3.336397      7.061667
  C      -3.904405      3.534895      8.194663
  C      -2.736884      2.566337      8.073806
  N      -2.160990      2.652319      6.709183
  C      -1.682990      1.345732      6.202552
  C      -1.962325      1.194746      4.712924
  C      -1.171101      3.752168      6.571483
  C      -1.398825      4.525878      5.261979
  N      -2.809447      4.887156      5.167564
  H      -1.208186      1.747720      4.105537
  H      -1.849778      0.127927      4.454413
  H      -0.610095      1.195948      6.422075
  H      -2.250409      0.572523      6.732046
  H      -0.765259      5.436700      5.239469
  H      -1.078236      3.904223      4.400938
  H      -1.334596      4.448571      7.410168
  H      -0.143056      3.342562      6.645293
  H      -4.434178      3.351282      9.151314
  H      -3.526617      4.574909      8.232363
  H      -3.123801      1.552607      8.201509
  H      -1.968315      2.745204      8.840889
  C      -3.974305      0.972444      3.289922
  C      -4.434267     -0.456781      3.605172
  C      -5.585085     -0.895059      2.682098
  C      -5.320511     -0.650267      1.227387
  N      -5.917096      0.423282      0.677260
  C      -5.646179      0.694330     -0.616015
  N      -4.854117      0.026046     -1.422914
  C      -4.241336     -1.095824     -0.891983
  C      -3.376380     -1.880424     -1.701617
  C      -2.767210     -3.010649     -1.188615
  C      -3.000846     -3.397910      0.140057
  C      -3.830134     -2.653085      0.952223
  C      -4.459962     -1.486462      0.460459
  C      -3.160726      6.284872      5.387425
  C      -3.241130      7.133347      4.113756
  C      -4.441393      6.762505      3.241260
  C      -5.787530      7.137522      3.831562
  N      -5.817435      7.966055      4.882991
  C      -7.040408      8.274692      5.414377
  N      -8.234758      7.842080      5.016586
  C      -8.233912      7.000289      3.923653
  C      -9.463625      6.495143      3.430697
  C      -9.478357      5.644017      2.345200
  C      -8.273608      5.255773      1.714304
  C      -7.056008      5.729344      2.169215
  C      -7.005860      6.611815      3.281086
  C      -6.229458      3.422247      7.314550
  C      -6.823132      4.813210      7.065723
  C      -8.349044      4.853451      7.089972
  C      -9.056338      4.133543      5.968202
  N      -8.336782      3.565364      5.004727
  C      -8.994913      2.889806      4.024636
  N     -10.298995      2.709748      3.907813
  C     -11.074708      3.314018      4.864484
  C     -12.485313      3.200427      4.780161
  C     -13.290565      3.812554      5.720832
  C     -12.719917      4.556745      6.778697
  C     -11.342328      4.679542      6.887489
  C     -10.490356      4.062374      5.936456
  H      -3.297123      0.956053      2.411266
  H      -4.850423      1.563232      2.993331
  H      -4.799931     -0.485715      4.643775
  H      -3.598477     -1.165350      3.535748
  H      -5.803720     -1.953899      2.857416
  H      -6.475039     -0.324232      2.947158
  H      -6.142536      1.580710     -1.028167
  H      -3.218937     -1.566460     -2.730448
  H      -2.106111     -3.613756     -1.819443
  H      -2.525250     -4.298608      0.525092
  H      -4.006817     -2.965140      1.978416
  H      -4.128105      6.332881      5.896643
  H      -2.430139      6.732706      6.076524
  H      -2.316880      7.006817      3.534551
  H      -3.304244      8.191032      4.399024
  H      -4.350184      7.243477      2.249986
  H      -4.447996      5.668994      3.046421
  H      -7.019866      8.945156      6.279591
  H     -10.370519      6.782820      3.932679
  H     -10.419747      5.241072      1.979101
  H      -8.304746      4.558257      0.868301
  H      -6.126545      5.402933      1.682499
  H      -6.433677      3.114165      8.346578
  H      -6.742422      2.717775      6.661950
  H      -6.438744      5.520778      7.816687
  H      -6.466229      5.162579      6.089803
  H      -8.730061      4.458558      8.044425
  H      -8.675083      5.901510      7.063573
  H      -8.360327      2.450080      3.260862
  H     -12.905343      2.623575      3.950563
  H     -14.380370      3.725775      5.648875
  H     -13.372127      5.041089      7.514601
  H     -10.912045      5.264277      7.705641
  N      -5.400525      3.721550      4.265764
  H      -6.443770      3.831279      4.324047
97
Coordinates from ORCA-job orca E -6203.739692956983
  N      -3.339454      1.627899      4.407077
  Mo     -4.037365      3.295273      5.251199
  N      -4.786435      3.324346      7.082668
  C      -3.878973      3.544405      8.209757
  C      -2.706867      2.567130      8.073284
  N      -2.161307      2.637215      6.691956
  C      -1.690933      1.331597      6.173456
  C      -1.985647      1.174746      4.679101
  C      -1.175096      3.742187      6.542480
  C      -1.435431      4.518569      5.250013
  N      -2.845102      4.865280      5.175425
  H      -1.254787      1.735302      4.060952
  H      -1.861209      0.105341      4.410621
  H      -0.618552      1.190193      6.386489
  H      -2.248837      0.550956      6.711084
  H      -0.805483      5.422201      5.236854
  H      -1.137290      3.917825      4.377590
  H      -1.306072      4.431722      7.388216
  H      -0.143005      3.357444      6.590458
  H      -4.386519      3.356888      9.178156
  H      -3.502473      4.596793      8.238992
  H      -3.093795      1.541858      8.233555
  H      -1.923369      2.766033      8.837441
  C      -4.001489      0.954563      3.296453
  C      -4.467944     -0.477618      3.610323
  C      -5.614227     -0.917347      2.668569
  C      -5.316497     -0.653029      1.213452
  N      -5.877842      0.418635      0.661439
  C      -5.550757      0.703655     -0.631294
  N      -4.727160      0.042648     -1.436809
  C      -4.159207     -1.078944     -0.900902
  C      -3.275089     -1.861188     -1.706475
  C      -2.683743     -3.010848     -1.184267
  C      -2.953053     -3.420261      0.150671
  C      -3.811891     -2.670908      0.960399
  C      -4.429760     -1.485312      0.453160
  C      -3.191341      6.272434      5.404787
  C      -3.269305      7.123423      4.116786
  C      -4.465323      6.764341      3.237396
  C      -5.800896      7.142394      3.819515
  N      -5.827301      7.977052      4.849474
  C      -7.028480      8.276777      5.374257
  N      -8.213962      7.847245      4.993606
  C      -8.220610      7.007318      3.923818
  C      -9.457821      6.520614      3.448402
  C      -9.492421      5.655773      2.366639
  C      -8.296377      5.254585      1.728257
  C      -7.078106      5.724824      2.173891
  C      -7.012574      6.610920      3.279804
  C      -6.223239      3.410594      7.339348
  C      -6.820622      4.804081      7.066686
  C      -8.348014      4.850773      7.082259
  C      -9.062376      4.123023      5.963673
  N      -8.350834      3.528320      4.981684
  C      -9.026165      2.854765      4.001756
  N     -10.336241      2.693186      3.903771
  C     -11.097666      3.318108      4.876715
  C     -12.513522      3.229130      4.814256
  C     -13.304870      3.874766      5.771586
  C     -12.710122      4.617348      6.819390
  C     -11.329769      4.713019      6.907386
  C     -10.494915      4.068610      5.944005
  H      -3.323602      0.938985      2.412221
  H      -4.874066      1.558893      3.012752
  H      -4.844637     -0.513991      4.642627
  H      -3.635888     -1.188365      3.544016
  H      -5.828847     -1.990541      2.830860
  H      -6.519948     -0.345277      2.919179
  H      -6.025761      1.594657     -1.044174
  H      -3.086130     -1.530251     -2.734269
  H      -2.011082     -3.605683     -1.807314
  H      -2.490387     -4.327527      0.543016
  H      -4.019508     -2.993696      1.987217
  H      -4.162545      6.325540      5.935301
  H      -2.437172      6.728287      6.089255
  H      -2.345479      6.983691      3.538875
  H      -3.322515      8.188029      4.402560
  H      -4.374920      7.251318      2.242586
  H      -4.473472      5.672847      3.049595
  H      -7.004128      8.963475      6.225238
  H     -10.374510      6.850410      3.963248
  H     -10.451453      5.270804      2.011094
  H      -8.342133      4.563892      0.883331
  H      -6.170320      5.409980      1.685764
  H      -6.426134      3.119117      8.399478
  H      -6.741405      2.672510      6.693793
  H      -6.439483      5.517281      7.811231
  H      -6.466138      5.144016      6.088296
  H      -8.731022      4.469994      8.044682
  H      -8.673767      5.906215      7.035976
  H      -8.404977      2.395310      3.227582
  H     -12.950326      2.658685      3.996220
  H     -14.393325      3.811332      5.715734
  H     -13.345064      5.124779      7.561143
  H     -10.882295      5.298107      7.713512
  N      -5.465327      3.715785      4.249802
  H      -6.482333      3.827055      4.303593
97
Coordinates from ORCA-job orca E -6203.742145690097
  N      -3.344718      1.641515      4.401159
  Mo     -4.030378      3.301865      5.226460
  N      -4.798311      3.321656      7.046140
  C      -3.899078      3.526482      8.171822
  C      -2.728246      2.561733      8.044835
  N      -2.167133      2.641395      6.677633
  C      -1.693045      1.333222      6.168561
  C      -1.989588      1.179831      4.695851
  C      -1.180041      3.740896      6.535212
  C      -1.426356      4.514355      5.233300
  N      -2.838705      4.871404      5.154463
  H      -1.248511      1.717409      4.092776
  H      -1.875803      0.128681      4.448389
  H      -0.607503      1.175030      6.376393
  H      -2.263115      0.552877      6.702307
  H      -0.795424      5.417857      5.213168
  H      -1.121727      3.904899      4.365889
  H      -1.330439      4.438290      7.369540
  H      -0.151166      3.344554      6.600163
  H      -4.411830      3.339248      9.127571
  H      -3.529387      4.565581      8.205187
  H      -3.109191      1.545875      8.188899
  H      -1.954427      2.750686      8.808951
  C      -4.003438      0.960802      3.291482
  C      -4.489447     -0.457564      3.604751
  C      -5.625088     -0.891004      2.647881
  C      -5.296813     -0.653924      1.203309
  N      -5.840092      0.417285      0.645985
  C      -5.493884      0.688656     -0.640382
  N      -4.677829      0.013038     -1.430989
  C      -4.130724     -1.106277     -0.890095
  C      -3.271103     -1.893166     -1.682543
  C      -2.701493     -3.038238     -1.159020
  C      -2.970752     -3.438906      0.172236
  C      -3.812516     -2.682875      0.968895
  C      -4.411718     -1.500745      0.459109
  C      -3.184257      6.266541      5.393660
  C      -3.265708      7.126321      4.126879
  C      -4.469517      6.773824      3.250234
  C      -5.804863      7.142272      3.834076
  N      -5.834202      7.975887      4.868275
  C      -7.042166      8.285139      5.392843
  N      -8.223340      7.857328      5.010050
  C      -8.226980      7.012038      3.935140
  C      -9.464052      6.524696      3.456827
  C      -9.499247      5.677473      2.373490
  C      -8.305508      5.281537      1.738926
  C      -7.082229      5.737937      2.185689
  C      -7.015715      6.616103      3.292010
  C      -6.236623      3.414420      7.307099
  C      -6.818023      4.812044      7.061559
  C      -8.346670      4.870882      7.088747
  C      -9.063668      4.161207      5.970373
  N      -8.354975      3.584423      5.004533
  C      -9.023883      2.912885      4.033568
  N     -10.322914      2.736617      3.926893
  C     -11.085822      3.343905      4.888927
  C     -12.490471      3.219660      4.823280
  C     -13.281227      3.818294      5.780136
  C     -12.698143      4.561729      6.829678
  C     -11.328383      4.699582      6.917390
  C     -10.492223      4.092468      5.953229
  H      -3.324513      0.921944      2.422437
  H      -4.864706      1.563752      2.991321
  H      -4.874916     -0.473376      4.634815
  H      -3.659321     -1.179439      3.552783
  H      -5.864418     -1.950682      2.821227
  H      -6.527695     -0.298149      2.877846
  H      -5.959014      1.589005     -1.061857
  H      -3.078677     -1.569179     -2.706811
  H      -2.037412     -3.645213     -1.774720
  H      -2.509729     -4.352763      0.569159
  H      -4.022089     -3.000307      1.991472
  H      -4.153098      6.317366      5.910036
  H      -2.441066      6.707167      6.082560
  H      -2.337113      6.993095      3.539007
  H      -3.320437      8.186320      4.428936
  H      -4.384131      7.265819      2.265422
  H      -4.475416      5.694833      3.047858
  H      -7.022693      8.978698      6.245718
  H     -10.378487      6.842732      3.971786
  H     -10.455866      5.295292      2.014527
  H      -8.353526      4.601704      0.896418
  H      -6.166435      5.413420      1.695851
  H      -6.441869      3.102210      8.347651
  H      -6.762008      2.707728      6.651657
  H      -6.425432      5.513569      7.812116
  H      -6.453216      5.159375      6.087512
  H      -8.737161      4.476697      8.045138
  H      -8.662267      5.928943      7.064642
  H      -8.385027      2.454333      3.251308
  H     -12.916871      2.638892      4.002559
  H     -14.362499      3.715812      5.725166
  H     -13.333376      5.024994      7.574683
  H     -10.887304      5.276582      7.727854
  N      -5.444816      3.705986      4.239029
  H      -6.483202      3.829537      4.270816
97
Coordinates from ORCA-job orca E -6203.738529038051
  N      -3.332058      1.650910      4.382066
  Mo     -4.024088      3.313224      5.236913
  N      -4.785410      3.330643      7.064043
  C      -3.887750      3.538868      8.188621
  C      -2.720361      2.565884      8.058610
  N      -2.161091      2.646797      6.690161
  C      -1.685416      1.343455      6.172806
  C      -1.973790      1.190000      4.663461
  C      -1.173284      3.750882      6.550785
  C      -1.421755      4.531198      5.255803
  N      -2.835859      4.886155      5.175949
  H      -1.228601      1.766698      4.039887
  H      -1.852304      0.096291      4.377120
  H      -0.623941      1.213675      6.390239
  H      -2.234283      0.565028      6.701906
  H      -0.787924      5.439649      5.242771
  H      -1.112835      3.921966      4.388509
  H      -1.315523      4.436512      7.401574
  H      -0.138879      3.355425      6.602124
  H      -4.407340      3.351789      9.147602
  H      -3.508484      4.580792      8.222463
  H      -3.108297      1.550989      8.203324
  H      -1.946934      2.755781      8.820040
  C      -3.988757      0.970453      3.268160
  C      -4.464692     -0.460893      3.583719
  C      -5.611485     -0.888514      2.631149
  C      -5.309183     -0.647927      1.181712
  N      -5.868433      0.431072      0.606808
  C      -5.552549      0.693701     -0.681173
  N      -4.740507      0.006982     -1.457031
  C      -4.166100     -1.119352     -0.897584
  C      -3.292903     -1.919764     -1.670944
  C      -2.736569     -3.049595     -1.135891
  C      -3.027077     -3.425741      0.188153
  C      -3.859411     -2.666973      0.966930
  C      -4.441293     -1.499934      0.448316
  C      -3.182484      6.280257      5.411352
  C      -3.253160      7.131334      4.145544
  C      -4.453253      6.772357      3.267276
  C      -5.799525      7.150066      3.844582
  N      -5.829878      7.983657      4.888957
  C      -7.053183      8.295133      5.414900
  N      -8.242447      7.864714      5.019666
  C      -8.244390      7.018635      3.933705
  C      -9.482344      6.510036      3.446582
  C      -9.503517      5.647109      2.367295
  C      -8.298960      5.252150      1.737877
  C      -7.073558      5.727947      2.187200
  C      -7.018001      6.622251      3.293948
  C      -6.219137      3.418279      7.327951
  C      -6.820013      4.818542      7.066140
  C      -8.346933      4.857663      7.096450
  C      -9.055060      4.127145      5.981420
  N      -8.343253      3.569111      5.038581
  C      -9.005304      2.900777      4.072583
  N     -10.299002      2.713642      3.947762
  C     -11.066469      3.310838      4.886099
  C     -12.473827      3.202449      4.798693
  C     -13.278930      3.823219      5.728004
  C     -12.708830      4.567624      6.777861
  C     -11.333581      4.681683      6.888532
  C     -10.483874      4.057328      5.947978
  H      -3.307043      0.949688      2.391574
  H      -4.858867      1.577910      2.973250
  H      -4.854169     -0.494281      4.618489
  H      -3.623816     -1.180015      3.525248
  H      -5.847637     -1.943998      2.801861
  H      -6.503477     -0.306332      2.867834
  H      -6.020880      1.589223     -1.115366
  H      -3.092602     -1.613809     -2.695316
  H      -2.070647     -3.666507     -1.741425
  H      -2.591460     -4.327724      0.591728
  H      -4.080226     -2.968563      1.988172
  H      -4.148663      6.330836      5.924018
  H      -2.440977      6.720321      6.095222
  H      -2.323963      6.991880      3.570309
  H      -3.306337      8.185136      4.439426
  H      -4.356093      7.252721      2.287777
  H      -4.457957      5.689267      3.071525
  H      -7.038501      8.969800      6.271445
  H     -10.389325      6.799380      3.952042
  H     -10.451237      5.239207      2.007185
  H      -8.332687      4.543435      0.899295
  H      -6.143076      5.389290      1.697732
  H      -6.414221      3.119743      8.375541
  H      -6.734120      2.695753      6.683321
  H      -6.434133      5.543596      7.816443
  H      -6.470823      5.164284      6.069493
  H      -8.724662      4.470552      8.064550
  H      -8.676842      5.914112      7.054683
  H      -8.375685      2.466371      3.315910
  H     -12.892892      2.625966      3.975476
  H     -14.369131      3.744572      5.653162
  H     -13.361238      5.060921      7.506613
  H     -10.903365      5.268827      7.700302
  N      -5.434329      3.726501      4.242417
  H      -6.460473      3.836193      4.298739
97
Coordinates from ORCA-job orca E -6203.743534142933
  N      -3.334874      1.652947      4.392120
  Mo     -4.031981      3.308552      5.240000
  N      -4.793142      3.322138      7.067866
  C      -3.892847      3.527948      8.194962
  C      -2.720803      2.559793      8.058658
  N      -2.164534      2.644855      6.685729
  C      -1.688757      1.341736      6.166853
  C      -1.979001      1.193808      4.676204
  C      -1.178544      3.749718      6.544122
  C      -1.426752      4.529471      5.246174
  N      -2.838612      4.881514      5.169196
  H      -1.239087      1.751952      4.065469
  H      -1.860714      0.125326      4.406107
  H      -0.616584      1.196587      6.380837
  H      -2.247308      0.562045      6.695671
  H      -0.795708      5.438466      5.229753
  H      -1.119855      3.921281      4.376213
  H      -1.324333      4.438615      7.390088
  H      -0.146952      3.354848      6.600386
  H      -4.407918      3.335083      9.155144
  H      -3.518703      4.572649      8.233469
  H      -3.104775      1.540080      8.200167
  H      -1.943763      2.747875      8.821961
  C      -3.992425      0.975009      3.277193
  C      -4.470669     -0.452075      3.593674
  C      -5.610340     -0.895379      2.641866
  C      -5.300751     -0.657760      1.191170
  N      -5.862198      0.416636      0.623258
  C      -5.536214      0.678829     -0.664743
  N      -4.721896     -0.001618     -1.451412
  C      -4.154548     -1.123382     -0.901571
  C      -3.288068     -1.919676     -1.689170
  C      -2.709308     -3.058465     -1.155889
  C      -2.974242     -3.443862      0.174825
  C      -3.811683     -2.684672      0.966112
  C      -4.419184     -1.508393      0.449304
  C      -3.187543      6.283843      5.401714
  C      -3.266108      7.138169      4.122873
  C      -4.460761      6.774079      3.248609
  C      -5.799030      7.145700      3.837607
  N      -5.825810      7.979202      4.881620
  C      -7.038091      8.284404      5.413342
  N      -8.227458      7.852399      5.024803
  C      -8.232224      7.011156      3.938679
  C      -9.467555      6.517334      3.452965
  C      -9.492068      5.658569      2.366655
  C      -8.292977      5.264848      1.729895
  C      -7.075162      5.737126      2.180109
  C      -7.014683      6.617767      3.292215
  C      -6.228839      3.407506      7.325135
  C      -6.821676      4.802815      7.076026
  C      -8.348745      4.851104      7.099139
  C      -9.064251      4.138757      5.976179
  N      -8.352712      3.561628      5.004813
  C      -9.021554      2.894451      4.025610
  N     -10.325755      2.728106      3.915860
  C     -11.090924      3.340420      4.880802
  C     -12.501834      3.240947      4.807496
  C     -13.295260      3.853718      5.759722
  C     -12.710434      4.582849      6.816127
  C     -11.334172      4.695152      6.913397
  C     -10.495491      4.078389      5.952245
  H      -3.310431      0.946789      2.401335
  H      -4.858454      1.580942      2.980002
  H      -4.859791     -0.474635      4.624327
  H      -3.634726     -1.169141      3.543334
  H      -5.837271     -1.962410      2.814555
  H      -6.514935     -0.313873      2.878240
  H      -5.999881      1.567809     -1.089807
  H      -3.101865     -1.607668     -2.716774
  H      -2.046043     -3.669533     -1.768661
  H      -2.516724     -4.349851      0.577330
  H      -4.016666     -2.992441      1.991165
  H      -4.156716      6.331205      5.925034
  H      -2.442753      6.734894      6.088353
  H      -2.344412      7.009490      3.542949
  H      -3.324519      8.195364      4.411013
  H      -4.369892      7.261492      2.257547
  H      -4.466671      5.685622      3.055286
  H      -7.016205      8.962454      6.273498
  H     -10.378989      6.825892      3.963450
  H     -10.442035      5.265316      2.005276
  H      -8.332205      4.573181      0.883223
  H      -6.159707      5.420969      1.689923
  H      -6.431188      3.100714      8.368139
  H      -6.746188      2.692340      6.671760
  H      -6.434859      5.506720      7.829255
  H      -6.467302      5.154913      6.099931
  H      -8.730365      4.457105      8.055526
  H      -8.670994      5.904389      7.070915
  H      -8.391577      2.440428      3.250365
  H     -12.931313      2.674814      3.980506
  H     -14.383241      3.776076      5.696451
  H     -13.350295      5.063468      7.559308
  H     -10.893287      5.268399      7.729219
  N      -5.447129      3.718734      4.256219
  H      -6.478817      3.831450      4.311120
97
Coordinates from ORCA-job orca E -6203.739966796566
  N      -3.336935      1.649757      4.370234
  Mo     -4.022029      3.309803      5.205047
  N      -4.787514      3.326674      7.023695
  C      -3.888154      3.537742      8.152040
  C      -2.715753      2.567555      8.026696
  N      -2.157901      2.637854      6.654782
  C      -1.689775      1.327173      6.142512
  C      -1.983721      1.180079      4.662958
  C      -1.167721      3.732155      6.516230
  C      -1.421890      4.518853      5.231215
  N      -2.829926      4.873378      5.156317
  H      -1.235019      1.720928      4.064112
  H      -1.867716      0.128050      4.410740
  H      -0.602454      1.163195      6.352623
  H      -2.266512      0.544651      6.675269
  H      -0.794798      5.413919      5.231241
  H      -1.124001      3.932685      4.356730
  H      -1.300859      4.423749      7.356163
  H      -0.139914      3.338282      6.571816
  H      -4.400222      3.350363      9.111089
  H      -3.519808      4.580214      8.182193
  H      -3.093569      1.546794      8.186354
  H      -1.941950      2.767752      8.793270
  C      -4.010217      0.978026      3.264375
  C      -4.526612     -0.423112      3.588346
  C      -5.651876     -0.831442      2.619446
  C      -5.293303     -0.621713      1.172439
  N      -5.783811      0.458665      0.579258
  C      -5.404541      0.710605     -0.706862
  N      -4.593418      0.003671     -1.464594
  C      -4.090536     -1.129073     -0.885111
  C      -3.207780     -1.955941     -1.637127
  C      -2.694675     -3.111807     -1.077059
  C      -3.051777     -3.481628      0.247497
  C      -3.909343     -2.688063      1.006671
  C      -4.434779     -1.497950      0.462687
  C      -3.173050      6.258793      5.411361
  C      -3.249507      7.132304      4.159294
  C      -4.467048      6.804402      3.270306
  C      -5.806879      7.168846      3.852862
  N      -5.838468      7.980674      4.892949
  C      -7.049502      8.278106      5.418181
  N      -8.235028      7.859467      5.030716
  C      -8.235186      7.033130      3.952266
  C      -9.475119      6.552856      3.474713
  C      -9.507854      5.718112      2.387019
  C      -8.303798      5.320018      1.747435
  C      -7.077285      5.769436      2.196099
  C      -7.017806      6.644189      3.306799
  C      -6.226477      3.418701      7.295012
  C      -6.822635      4.810729      7.037665
  C      -8.350880      4.855765      7.073399
  C      -9.067124      4.129675      5.962910
  N      -8.360821      3.564328      4.984217
  C      -9.034700      2.890122      4.015995
  N     -10.335925      2.692361      3.927836
  C     -11.093953      3.282256      4.901132
  C     -12.500036      3.141007      4.851959
  C     -13.293463      3.756262      5.814433
  C     -12.709566      4.526136      6.853554
  C     -11.335681      4.667761      6.927625
  C     -10.497673      4.047512      5.958680
  H      -3.330810      0.927056      2.393127
  H      -4.860425      1.597431      2.963604
  H      -4.924423     -0.427381      4.612769
  H      -3.718313     -1.157187      3.552962
  H      -5.925960     -1.869755      2.813571
  H      -6.527310     -0.210362      2.819252
  H      -5.856911      1.625624     -1.165527
  H      -2.952688     -1.653262     -2.658307
  H      -2.007236     -3.749071     -1.658623
  H      -2.643007     -4.400039      0.670923
  H      -4.176829     -2.984081      2.026933
  H      -4.142050      6.307777      5.920553
  H      -2.430166      6.684580      6.107149
  H      -2.313611      6.988696      3.568688
  H      -3.294863      8.192399      4.483599
  H      -4.386651      7.315174      2.301095
  H      -4.471642      5.734019      3.040546
  H      -7.030826      8.957291      6.275466
  H     -10.396784      6.870503      3.993895
  H     -10.468207      5.343157      2.027496
  H      -8.348095      4.644268      0.900209
  H      -6.151184      5.436762      1.702869
  H      -6.420577      3.115913      8.345043
  H      -6.751951      2.697898      6.650502
  H      -6.437781      5.522693      7.777794
  H      -6.467404      5.150306      6.058382
  H      -8.731725      4.467217      8.038295
  H      -8.680573      5.912981      7.040541
  H      -8.411502      2.464537      3.232826
  H     -12.928719      2.547141      4.038982
  H     -14.377164      3.650712      5.771003
  H     -13.348012      5.009353      7.601214
  H     -10.895093      5.266332      7.729529
  N      -5.427632      3.736027      4.207014
  H      -6.443239      3.874838      4.213634
97
Coordinates from ORCA-job orca E -6203.743653942762
  N      -3.333837      1.654670      4.369638
  Mo     -4.030054      3.308326      5.218291
  N      -4.791481      3.314757      7.043291
  C      -3.891789      3.522196      8.170326
  C      -2.718720      2.555294      8.036677
  N      -2.161498      2.638798      6.665706
  C      -1.688167      1.334904      6.146743
  C      -1.978996      1.189208      4.656654
  C      -1.174477      3.742096      6.526661
  C      -1.431018      4.529954      5.237460
  N      -2.843796      4.882978      5.164064
  H      -1.233849      1.744079      4.047588
  H      -1.863021      0.122855      4.387489
  H      -0.613835      1.187757      6.359041
  H      -2.250022      0.554681      6.677197
  H      -0.800620      5.436657      5.229497
  H      -1.125233      3.930348      4.363092
  H      -1.311705      4.423777      7.379049
  H      -0.142083      3.348468      6.573339
  H      -4.406541      3.329080      9.129503
  H      -3.520775      4.566523      8.208053
  H      -3.099260      1.536392      8.181923
  H      -1.944306      2.746948      8.800232
  C      -3.997435      0.975042      3.259715
  C      -4.492727     -0.441736      3.580348
  C      -5.623774     -0.869485      2.619545
  C      -5.282466     -0.650933      1.173940
  N      -5.804737      0.423150      0.593318
  C      -5.449173      0.670260     -0.693473
  N      -4.633266     -0.031817     -1.464304
  C      -4.101746     -1.154770     -0.898210
  C      -3.240117     -1.971499     -1.667925
  C      -2.697689     -3.118179     -1.120495
  C      -2.991909     -3.492624      0.211857
  C      -3.830920     -2.709319      0.986840
  C      -4.404240     -1.523762      0.452254
  C      -3.195224      6.275743      5.414643
  C      -3.275201      7.145728      4.155196
  C      -4.479657      6.802620      3.275864
  C      -5.818580      7.170626      3.861423
  N      -5.851032      8.000311      4.902818
  C      -7.059962      8.300252      5.427846
  N      -8.239005      7.869721      5.036904
  C      -8.240253      7.031050      3.953837
  C      -9.472339      6.537485      3.464674
  C      -9.501621      5.692014      2.374805
  C      -8.307545      5.304100      1.742451
  C      -7.087916      5.765385      2.198198
  C      -7.027784      6.643350      3.311858
  C      -6.228892      3.405306      7.305758
  C      -6.816607      4.805964      7.058791
  C      -8.345274      4.860470      7.092423
  C      -9.065135      4.145028      5.974279
  N      -8.358635      3.578956      5.003034
  C      -9.033199      2.915121      4.029669
  N     -10.335524      2.737818      3.925748
  C     -11.095335      3.336417      4.893033
  C     -12.504706      3.220341      4.829395
  C     -13.294642      3.824526      5.788810
  C     -12.706488      4.562910      6.840934
  C     -11.331302      4.688699      6.927689
  C     -10.496265      4.077993      5.959892
  H      -3.315892      0.934766      2.387182
  H      -4.855256      1.589594      2.958300
  H      -4.892530     -0.455737      4.606374
  H      -3.666453     -1.167883      3.540804
  H      -5.877488     -1.922375      2.801699
  H      -6.515365     -0.266956      2.834967
  H      -5.894957      1.568004     -1.133366
  H      -3.031303     -1.667629     -2.694993
  H      -2.042732     -3.744480     -1.720021
  H      -2.559740     -4.405968      0.626240
  H      -4.061288     -3.006897      2.010886
  H      -4.162361      6.317779      5.929032
  H      -2.454797      6.711107      6.105858
  H      -2.347978      7.010348      3.572224
  H      -3.327477      8.202649      4.462856
  H      -4.391977      7.301521      2.297239
  H      -4.484498      5.720322      3.065318
  H      -7.045464      8.985890      6.286562
  H     -10.382512      6.842125      3.975052
  H     -10.453009      5.302432      2.009041
  H      -8.348530      4.619719      0.894000
  H      -6.169744      5.440888      1.708104
  H      -6.430656      3.096949      8.350866
  H      -6.750621      2.691896      6.653485
  H      -6.423862      5.512491      7.809742
  H      -6.462504      5.155921      6.076577
  H      -8.728629      4.469197      8.056795
  H      -8.664285      5.920942      7.061712
  H      -8.404998      2.469980      3.247628
  H     -12.936036      2.646668      4.006816
  H     -14.380501      3.733363      5.733720
  H     -13.342113      5.034391      7.588851
  H     -10.887091      5.264319      7.739962
  N      -5.444070      3.723338      4.228577
  H      -6.475512      3.842649      4.271728
97
Coordinates from ORCA-job orca E -6203.739761845130
  N      -3.332005      1.674930      4.372451
  Mo     -4.038731      3.308879      5.242985
  N      -4.794972      3.303292      7.074592
  C      -3.886909      3.509167      8.195512
  C      -2.710619      2.555966      8.046228
  N      -2.168099      2.651266      6.669403
  C      -1.693411      1.353126      6.141913
  C      -1.982129      1.216866      4.650016
  C      -1.181623      3.755942      6.519613
  C      -1.433704      4.535197      5.214065
  N      -2.849053      4.885175      5.163757
  H      -1.247423      1.782232      4.047800
  H      -1.864668      0.151343      4.370586
  H      -0.622061      1.200487      6.354887
  H      -2.254895      0.567025      6.657548
  H      -0.798263      5.449479      5.180251
  H      -1.142626      3.919337      4.335757
  H      -1.321846      4.458512      7.358029
  H      -0.150212      3.355593      6.572681
  H      -4.388501      3.309610      9.157669
  H      -3.517943      4.553768      8.231905
  H      -3.081836      1.532022      8.187292
  H      -1.926488      2.748126      8.804479
  C      -3.996396      0.998717      3.265324
  C      -4.497590     -0.422189      3.590491
  C      -5.624307     -0.878665      2.612588
  C      -5.285902     -0.669664      1.163133
  N      -5.838571      0.406343      0.564249
  C      -5.484834      0.653637     -0.718047
  N      -4.659945     -0.037506     -1.473913
  C      -4.107295     -1.159712     -0.896574
  C      -3.221909     -1.966205     -1.650936
  C      -2.659440     -3.099397     -1.090556
  C      -2.968914     -3.466369      0.232728
  C      -3.816394     -2.700640      0.993053
  C      -4.399109     -1.531702      0.451891
  C      -3.195680      6.289637      5.398249
  C      -3.279668      7.137819      4.107064
  C      -4.470822      6.762714      3.241575
  C      -5.801433      7.118907      3.846980
  N      -5.810273      7.924320      4.908041
  C      -7.024205      8.232043      5.460292
  N      -8.234843      7.820441      5.077603
  C      -8.256198      7.007162      3.975664
  C      -9.514128      6.544551      3.499563
  C      -9.552577      5.709948      2.399681
  C      -8.345128      5.306834      1.739223
  C      -7.108731      5.755222      2.181029
  C      -7.032194      6.608183      3.307343
  C      -6.226897      3.375623      7.334317
  C      -6.823079      4.768471      7.098678
  C      -8.345781      4.817574      7.112168
  C      -9.060509      4.130224      5.979643
  N      -8.354632      3.563658      5.002156
  C      -9.019845      2.919312      4.011682
  N     -10.317799      2.765469      3.896579
  C     -11.079726      3.368276      4.869126
  C     -12.487029      3.289144      4.792224
  C     -13.280875      3.900205      5.749170
  C     -12.699603      4.601323      6.814533
  C     -11.326377      4.693300      6.916236
  C     -10.487553      4.081362      5.951041
  H      -3.310130      0.950975      2.399441
  H      -4.848510      1.613112      2.959934
  H      -4.905412     -0.427189      4.616512
  H      -3.655534     -1.147150      3.564859
  H      -5.862419     -1.945658      2.805099
  H      -6.537929     -0.280962      2.813066
  H      -5.928754      1.539007     -1.165105
  H      -3.002429     -1.667724     -2.675421
  H      -1.967732     -3.722793     -1.677085
  H      -2.527370     -4.368906      0.656056
  H      -4.047798     -2.997857      2.015088
  H      -4.168657      6.335184      5.942128
  H      -2.436591      6.754815      6.080987
  H      -2.366839      7.023365      3.514559
  H      -3.337332      8.189003      4.391517
  H      -4.383631      7.257529      2.246049
  H      -4.479922      5.682862      3.041164
  H      -6.984135      8.878133      6.330121
  H     -10.430288      6.859234      4.027819
  H     -10.517967      5.341296      2.044786
  H      -8.398162      4.637775      0.880850
  H      -6.193041      5.441875      1.677706
  H      -6.425907      3.055532      8.372509
  H      -6.742977      2.665868      6.669677
  H      -6.440016      5.466151      7.863316
  H      -6.463368      5.129388      6.130287
  H      -8.728179      4.413984      8.049307
  H      -8.662494      5.862158      7.099745
  H      -8.391959      2.478587      3.230690
  H     -12.914380      2.745837      3.955779
  H     -14.368640      3.840484      5.683987
  H     -13.342001      5.083890      7.562549
  H     -10.889128      5.250698      7.740178
  N      -5.455877      3.710743      4.277966
  H      -6.485922      3.829379      4.315889
97
Coordinates from ORCA-job orca E -6203.743746447720
  N      -3.329962      1.662267      4.366421
  Mo     -4.030945      3.308123      5.228525
  N      -4.792378      3.312370      7.055291
  C      -3.891831      3.515254      8.181330
  C      -2.716327      2.552066      8.041513
  N      -2.163659      2.639454      6.668245
  C      -1.689366      1.336585      6.144501
  C      -1.973926      1.201331      4.655109
  C      -1.178812      3.742215      6.530404
  C      -1.432278      4.531210      5.241876
  N      -2.843187      4.881677      5.169844
  H      -1.231313      1.761111      4.055030
  H      -1.852258      0.140357      4.381665
  H      -0.615398      1.181624      6.361880
  H      -2.257294      0.553865      6.665847
  H      -0.805315      5.436546      5.234892
  H      -1.128818      3.935905      4.368021
  H      -1.319883      4.426523      7.377813
  H      -0.148556      3.347514      6.583316
  H      -4.404266      3.317735      9.139293
  H      -3.522366      4.558446      8.222071
  H      -3.093367      1.531256      8.185789
  H      -1.939397      2.744153      8.803421
  C      -3.987293      0.984632      3.248805
  C      -4.484271     -0.431826      3.572977
  C      -5.612431     -0.876199      2.607654
  C      -5.278940     -0.665704      1.158501
  N      -5.819014      0.405430      0.565419
  C      -5.472901      0.647247     -0.722294
  N      -4.656640     -0.051696     -1.485352
  C      -4.110773     -1.170017     -0.909488
  C      -3.236657     -1.984911     -1.669997
  C      -2.683509     -3.121668     -1.112796
  C      -2.985798     -3.485844      0.216778
  C      -3.829566     -2.707435      0.983221
  C      -4.404581     -1.533856      0.442361
  C      -3.192888      6.279879      5.411075
  C      -3.276099      7.142624      4.141260
  C      -4.478690      6.790101      3.266631
  C      -5.816821      7.164506      3.860836
  N      -5.838893      7.990754      4.908319
  C      -7.049914      8.300676      5.441374
  N      -8.241172      7.878085      5.051634
  C      -8.250820      7.042570      3.962220
  C      -9.487571      6.556550      3.474319
  C      -9.514698      5.698270      2.385306
  C      -8.318613      5.301178      1.748891
  C      -7.100897      5.768887      2.200802
  C      -7.035853      6.645125      3.314955
  C      -6.228114      3.403541      7.319606
  C      -6.817676      4.802111      7.076616
  C      -8.345538      4.856423      7.102727
  C      -9.062942      4.147002      5.979692
  N      -8.354298      3.573093      5.009524
  C      -9.025373      2.905804      4.032125
  N     -10.329267      2.733538      3.924371
  C     -11.091768      3.340536      4.889577
  C     -12.502233      3.231562      4.820059
  C     -13.293657      3.840528      5.774043
  C     -12.706959      4.577139      6.827677
  C     -11.330976      4.697819      6.920981
  C     -10.494255      4.083099      5.958601
  H      -3.294590      0.940485      2.378768
  H      -4.846369      1.597261      2.937085
  H      -4.886220     -0.439495      4.598108
  H      -3.655578     -1.156194      3.542243
  H      -5.855995     -1.934468      2.796399
  H      -6.509968     -0.278419      2.818187
  H      -5.933940      1.538134     -1.172170
  H      -3.022989     -1.688779     -2.697066
  H      -2.006986     -3.749471     -1.704001
  H      -2.547979     -4.391209      0.638193
  H      -4.058892     -2.999542      2.007893
  H      -4.160389      6.324893      5.933449
  H      -2.447748      6.724677      6.099201
  H      -2.354116      7.013458      3.557157
  H      -3.332296      8.199335      4.439784
  H      -4.391141      7.285498      2.282494
  H      -4.487471      5.704015      3.061880
  H      -7.023302      8.973750      6.304438
  H     -10.397647      6.868460      3.985014
  H     -10.464926      5.309133      2.021597
  H      -8.360872      4.612065      0.900337
  H      -6.188626      5.451597      1.710771
  H      -6.427295      3.093023      8.361554
  H      -6.750510      2.694293      6.665467
  H      -6.428482      5.502904      7.830893
  H      -6.462040      5.155443      6.100923
  H      -8.729550      4.461429      8.060964
  H      -8.665906      5.913542      7.076895
  H      -8.397727      2.458389      3.256060
  H     -12.932939      2.660298      3.994896
  H     -14.381388      3.755125      5.714546
  H     -13.345211      5.055524      7.571716
  H     -10.888710      5.276315      7.734523
  N      -5.454946      3.720392      4.247853
  H      -6.483632      3.845335      4.287561
97
Coordinates from ORCA-job orca E -6203.739755279944
  N      -3.338775      1.677967      4.316007
  Mo     -4.042021      3.311556      5.197778
  N      -4.788413      3.293430      7.031240
  C      -3.877956      3.498998      8.153932
  C      -2.709454      2.532436      8.001351
  N      -2.164079      2.634064      6.627617
  C      -1.696765      1.335218      6.092520
  C      -1.985942      1.205588      4.597676
  C      -1.174211      3.739772      6.493303
  C      -1.440440      4.535892      5.207501
  N      -2.857869      4.891094      5.150850
  H      -1.240933      1.774471      3.993835
  H      -1.873973      0.137306      4.310993
  H      -0.626256      1.187580      6.307647
  H      -2.261524      0.549899      6.610034
  H      -0.806951      5.445579      5.192376
  H      -1.143897      3.934425      4.325668
  H      -1.312461      4.416911      7.349768
  H      -0.140813      3.344366      6.534330
  H      -4.385366      3.304896      9.124166
  H      -3.500570      4.548814      8.189534
  H      -3.093704      1.512489      8.133643
  H      -1.925629      2.712463      8.757912
  C      -4.012602      0.997200      3.224685
  C      -4.530578     -0.403894      3.561707
  C      -5.643024     -0.819267      2.585479
  C      -5.256354     -0.633215      1.147436
  N      -5.727433      0.438570      0.543066
  C      -5.318891      0.654949     -0.736182
  N      -4.487756     -0.080130     -1.476595
  C      -4.007081     -1.204795     -0.884179
  C      -3.149804     -2.054398     -1.623078
  C      -2.651531     -3.209240     -1.045353
  C      -2.974577     -3.562277      0.290255
  C      -3.817934     -2.741955      1.035098
  C      -4.363246     -1.542819      0.464136
  C      -3.212554      6.275379      5.416641
  C      -3.299873      7.154151      4.171539
  C      -4.512714      6.811810      3.296423
  C      -5.845912      7.161683      3.886055
  N      -5.877546      7.974749      4.930604
  C      -7.082988      8.270203      5.456273
  N      -8.261883      7.853793      5.063932
  C      -8.265649      7.031882      3.979197
  C      -9.508162      6.562371      3.490362
  C      -9.551781      5.756610      2.393469
  C      -8.354018      5.358334      1.757332
  C      -7.117645      5.784155      2.213864
  C      -7.052953      6.646621      3.334440
  C      -6.224412      3.372376      7.299497
  C      -6.811749      4.780307      7.076938
  C      -8.338302      4.834169      7.115593
  C      -9.063257      4.137822      5.990953
  N      -8.361459      3.585691      5.011223
  C      -9.039035      2.951503      4.027733
  N     -10.339661      2.789270      3.919321
  C     -11.095226      3.370971      4.896786
  C     -12.503460      3.269450      4.831976
  C     -13.292774      3.865318      5.804420
  C     -12.703398      4.576717      6.870063
  C     -11.327927      4.684293      6.957377
  C     -10.494176      4.083528      5.977211
  H      -3.337824      0.933823      2.359057
  H      -4.857190      1.618213      2.919215
  H      -4.952120     -0.392257      4.579980
  H      -3.717264     -1.143930      3.552058
  H      -5.924753     -1.857331      2.777022
  H      -6.523235     -0.195122      2.770543
  H      -5.712128      1.553723     -1.194615
  H      -2.914899     -1.768026     -2.652297
  H      -2.018063     -3.854437     -1.623293
  H      -2.572621     -4.483877      0.729954
  H      -4.080148     -3.020627      2.059451
  H      -4.176615      6.310477      5.927563
  H      -2.475837      6.699216      6.109469
  H      -2.367052      7.024418      3.576987
  H      -3.349431      8.212143      4.492356
  H      -4.434161      7.313591      2.320415
  H      -4.513806      5.738947      3.080814
  H      -7.069865      8.958984      6.316749
  H     -10.423466      6.874594      4.006046
  H     -10.517621      5.396749      2.025243
  H      -8.403486      4.695423      0.903453
  H      -6.185365      5.434198      1.715814
  H      -6.426796      3.041801      8.343726
  H      -6.746154      2.666551      6.629214
  H      -6.416597      5.475865      7.841799
  H      -6.458749      5.147093      6.096726
  H      -8.714771      4.431187      8.073475
  H      -8.654419      5.891304      7.100883
  H      -8.410802      2.512678      3.238675
  H     -12.935768      2.717792      3.999163
  H     -14.377654      3.786451      5.749432
  H     -13.337882      5.041651      7.627013
  H     -10.882727      5.238048      7.779311
  N      -5.450957      3.727712      4.229209
  H      -6.478084      3.840210      4.288732
97
Coordinates from ORCA-job orca E -6203.744178586032
  N      -3.336617      1.669049      4.335618
  Mo     -4.036428      3.309046      5.207679
  N      -4.794176      3.301122      7.036163
  C      -3.890101      3.503233      8.160743
  C      -2.717720      2.537600      8.015701
  N      -2.166803      2.631719      6.642233
  C      -1.696519      1.330617      6.112431
  C      -1.983067      1.200258      4.621372
  C      -1.178801      3.734498      6.506838
  C      -1.435037      4.528314      5.219943
  N      -2.847350      4.882685      5.155658
  H      -1.238214      1.761082      4.021195
  H      -1.867641      0.137339      4.342543
  H      -0.623571      1.175691      6.328170
  H      -2.264543      0.547338      6.631158
  H      -0.803690      5.434452      5.211084
  H      -1.135640      3.931366      4.341656
  H      -1.317603      4.415754      7.358900
  H      -0.147891      3.337838      6.554101
  H      -4.400298      3.306579      9.121623
  H      -3.517669      4.547314      8.200656
  H      -3.098552      1.517051      8.153553
  H      -1.938619      2.722906      8.777039
  C      -4.004379      0.990322      3.229034
  C      -4.514730     -0.418995      3.562062
  C      -5.631081     -0.861698      2.586935
  C      -5.268812     -0.666593      1.142562
  N      -5.782820      0.403375      0.534223
  C      -5.402523      0.634839     -0.747250
  N      -4.571408     -0.075411     -1.489651
  C      -4.049358     -1.193280     -0.896807
  C      -3.168054     -2.019225     -1.635682
  C      -2.630308     -3.153911     -1.058355
  C      -2.949669     -3.504673      0.272834
  C      -3.806627     -2.715356      1.017099
  C      -4.375604     -1.544703      0.452171
  C      -3.194676      6.277636      5.407654
  C      -3.281334      7.146123      4.144545
  C      -4.490858      6.800371      3.275707
  C      -5.823174      7.169160      3.876548
  N      -5.840423      7.991542      4.924017
  C      -7.046764      8.300132      5.461441
  N      -8.238242      7.883395      5.075674
  C      -8.253794      7.051282      3.987607
  C      -9.496648      6.575576      3.503726
  C      -9.536491      5.736766      2.407752
  C      -8.343409      5.334915      1.766165
  C      -7.116084      5.781872      2.218316
  C      -7.043249      6.653540      3.334864
  C      -6.230078      3.387056      7.302425
  C      -6.820643      4.787968      7.070399
  C      -8.348064      4.841939      7.107227
  C      -9.073685      4.138373      5.986463
  N      -8.372864      3.572548      5.007751
  C      -9.051488      2.918617      4.029841
  N     -10.354896      2.752804      3.927480
  C     -11.109431      3.353387      4.900629
  C     -12.519556      3.253221      4.837135
  C     -13.304624      3.862597      5.798660
  C     -12.710859      4.588120      6.854269
  C     -11.334600      4.696999      6.942552
  C     -10.504694      4.082616      5.972422
  H      -3.318763      0.933679      2.360305
  H      -4.855008      1.609779      2.918150
  H      -4.931321     -0.413863      4.581553
  H      -3.690228     -1.149151      3.549120
  H      -5.887448     -1.914138      2.781679
  H      -6.526867     -0.254426      2.778056
  H      -5.835414      1.529352     -1.207727
  H      -2.938711     -1.732453     -2.663048
  H      -1.956914     -3.790162     -1.634951
  H      -2.520345     -4.407140      0.711590
  H      -4.054287     -2.996917      2.041422
  H      -4.160596      6.321095      5.931278
  H      -2.447326      6.715167      6.095688
  H      -2.360931      7.013913      3.552783
  H      -3.330307      8.202478      4.449351
  H      -4.409754      7.299325      2.293611
  H      -4.500485      5.718246      3.066024
  H      -7.017913      8.977134      6.322618
  H     -10.405153      6.891284      4.019364
  H     -10.494707      5.362571      2.043847
  H      -8.393741      4.656124      0.913547
  H      -6.201341      5.450226      1.724670
  H      -6.428976      3.067655      8.343853
  H      -6.752196      2.680500      6.642572
  H      -6.426711      5.485837      7.826934
  H      -6.469982      5.147010      6.092945
  H      -8.725725      4.443447      8.066155
  H      -8.666763      5.899060      7.087548
  H      -8.427950      2.473326      3.246585
  H     -12.955719      2.690460      4.010635
  H     -14.391900      3.785432      5.743300
  H     -13.343647      5.066092      7.603833
  H     -10.886481      5.265483      7.757667
  N      -5.454867      3.726937      4.230945
  H      -6.484605      3.844872      4.276314
97
Coordinates from ORCA-job orca E -6203.744233574118
  N      -3.346650      1.673229      4.311665
  Mo     -4.048272      3.304828      5.197940
  N      -4.795760      3.280970      7.030399
  C      -3.886195      3.473754      8.152236
  C      -2.710597      2.514487      7.992506
  N      -2.167613      2.623259      6.617076
  C      -1.693254      1.329203      6.074339
  C      -1.988574      1.209815      4.584847
  C      -1.186147      3.731934      6.486110
  C      -1.452104      4.535270      5.207405
  N      -2.866119      4.883547      5.150696
  H      -1.250477      1.778677      3.984630
  H      -1.868959      0.150331      4.297395
  H      -0.617853      1.177714      6.282000
  H      -2.254412      0.538916      6.590324
  H      -0.825551      5.444227      5.204906
  H      -1.152650      3.948321      4.322938
  H      -1.323616      4.405008      7.344735
  H      -0.153130      3.340177      6.524604
  H      -4.390976      3.265422      9.113125
  H      -3.517614      4.518297      8.201554
  H      -3.085785      1.490986      8.123882
  H      -1.928332      2.696859      8.751349
  C      -4.016143      0.995900      3.204729
  C      -4.520675     -0.414955      3.540289
  C      -5.623983     -0.876623      2.558912
  C      -5.247488     -0.698846      1.115697
  N      -5.770775      0.352216      0.482635
  C      -5.382811      0.564730     -0.799953
  N      -4.538375     -0.148998     -1.522360
  C      -4.006489     -1.248290     -0.903729
  C      -3.105658     -2.074781     -1.618175
  C      -2.557242     -3.190195     -1.014322
  C      -2.888471     -3.521945      0.318826
  C      -3.764264     -2.731840      1.039426
  C      -4.340150     -1.578857      0.448637
  C      -3.217031      6.275708      5.413792
  C      -3.310000      7.155489      4.158480
  C      -4.519073      6.814470      3.287288
  C      -5.852782      7.165306      3.895934
  N      -5.874222      7.966543      4.959699
  C      -7.081882      8.253881      5.505939
  N      -8.270449      7.833103      5.115816
  C      -8.281615      7.022587      4.011346
  C      -9.520619      6.541771      3.523231
  C      -9.555462      5.722689      2.411581
  C      -8.361395      5.350536      1.754990
  C      -7.137894      5.803379      2.211151
  C      -7.069829      6.650076      3.346996
  C      -6.229587      3.370681      7.306156
  C      -6.811395      4.779222      7.102499
  C      -8.338124      4.843033      7.144077
  C      -9.069032      4.174908      6.005500
  N      -8.371936      3.626922      5.013822
  C      -9.055788      3.002320      4.020150
  N     -10.360700      2.851247      3.912391
  C     -11.110826      3.436032      4.898409
  C     -12.521845      3.352331      4.829759
  C     -13.302228      3.947045      5.803991
  C     -12.702816      4.640958      6.877920
  C     -11.325702      4.732793      6.971749
  C     -10.500543      4.132933      5.988671
  H      -3.331474      0.940988      2.334901
  H      -4.868643      1.613637      2.895476
  H      -4.946168     -0.406390      4.555933
  H      -3.690320     -1.138315      3.540314
  H      -5.874328     -1.928517      2.764470
  H      -6.526369     -0.274068      2.732847
  H      -5.827299      1.442270     -1.282827
  H      -2.868059     -1.802964     -2.647683
  H      -1.865465     -3.825541     -1.570592
  H      -2.450678     -4.409352      0.778764
  H      -4.018923     -2.997894      2.066082
  H      -4.180916      6.312582      5.941783
  H      -2.468214      6.710056      6.102362
  H      -2.390398      7.032963      3.564101
  H      -3.363024      8.208537      4.473590
  H      -4.443737      7.329168      2.312929
  H      -4.521422      5.735386      3.061024
  H      -7.056274      8.910553      6.382502
  H     -10.429866      6.835146      4.049817
  H     -10.510408      5.343999      2.044221
  H      -8.407753      4.691268      0.886658
  H      -6.222697      5.497330      1.705234
  H      -6.424328      3.035616      8.343190
  H      -6.759874      2.678556      6.638080
  H      -6.410920      5.459255      7.871238
  H      -6.460604      5.155148      6.131746
  H      -8.717871      4.422163      8.092788
  H      -8.649281      5.902630      7.152621
  H      -8.435921      2.570587      3.227126
  H     -12.962374      2.814240      3.989002
  H     -14.390202      3.883435      5.744163
  H     -13.331976      5.108523      7.636981
  H     -10.873073      5.277573      7.800709
  N      -5.475445      3.723229      4.232041
  H      -6.505389      3.833829      4.284513
97
Coordinates from ORCA-job orca E -6203.744493628586
  N      -3.365690      1.678514      4.290839
  Mo     -4.057952      3.311173      5.182178
  N      -4.805381      3.282283      7.014430
  C      -3.895404      3.467059      8.137213
  C      -2.723170      2.503971      7.974167
  N      -2.180623      2.613171      6.598567
  C      -1.713810      1.318372      6.051642
  C      -2.010024      1.206980      4.562035
  C      -1.192598      3.716027      6.470609
  C      -1.454061      4.525452      5.195103
  N      -2.865853      4.882584      5.140030
  H      -1.268815      1.773797      3.964149
  H      -1.895888      0.148212      4.270402
  H      -0.639316      1.159411      6.258223
  H      -2.279866      0.529938      6.564912
  H      -0.822186      5.430791      5.197112
  H      -1.157520      3.940805      4.308112
  H      -1.324702      4.386606      7.332107
  H      -0.161956      3.317713      6.506176
  H      -4.401359      3.255177      9.096404
  H      -3.524034      4.509928      8.192486
  H      -3.101952      1.481619      8.103845
  H      -1.939726      2.681546      8.732957
  C      -4.035141      1.008085      3.179372
  C      -4.552455     -0.398012      3.515735
  C      -5.636901     -0.869529      2.517898
  C      -5.231030     -0.709921      1.080355
  N      -5.747232      0.328393      0.420679
  C      -5.336763      0.521948     -0.857825
  N      -4.478801     -0.200784     -1.553645
  C      -3.953783     -1.287701     -0.907417
  C      -3.033956     -2.119764     -1.590178
  C      -2.490853     -3.221598     -0.957569
  C      -2.850460     -3.535778      0.372297
  C      -3.744887     -2.740126      1.062125
  C      -4.311136     -1.598230      0.443451
  C      -3.204613      6.277550      5.406149
  C      -3.294312      7.160786      4.152392
  C      -4.511629      6.836390      3.287633
  C      -5.836557      7.201848      3.906216
  N      -5.841366      8.001154      4.971932
  C      -7.041787      8.299266      5.528456
  N      -8.237390      7.890182      5.147513
  C      -8.265351      7.082225      4.041193
  C      -9.512113      6.610792      3.564249
  C      -9.563108      5.787580      2.455827
  C      -8.378361      5.405956      1.788509
  C      -7.147905      5.853146      2.231277
  C      -7.062902      6.698802      3.366722
  C      -6.238772      3.371604      7.291754
  C      -6.823682      4.777209      7.081600
  C      -8.350046      4.837475      7.133625
  C      -9.088004      4.157142      6.006994
  N      -8.397736      3.596497      5.017404
  C      -9.089098      2.955931      4.038934
  N     -10.394417      2.799760      3.944939
  C     -11.137419      3.397687      4.928248
  C     -12.548837      3.311882      4.871671
  C     -13.322078      3.920827      5.842492
  C     -12.714993      4.631240      6.901170
  C     -11.337415      4.725372      6.983269
  C     -10.519489      4.111899      6.002767
  H      -3.344717      0.945195      2.314663
  H      -4.879441      1.633395      2.863154
  H      -4.997373     -0.379347      4.522870
  H      -3.723420     -1.122838      3.539091
  H      -5.891869     -1.919188      2.730807
  H      -6.542615     -0.264729      2.666478
  H      -5.777509      1.387917     -1.363814
  H      -2.775182     -1.861694     -2.617986
  H      -1.780677     -3.859117     -1.487545
  H      -2.416924     -4.412771      0.855187
  H      -4.019399     -2.991603      2.087101
  H      -4.165562      6.322650      5.939438
  H      -2.448289      6.704643      6.091506
  H      -2.380280      7.028978      3.552737
  H      -3.333616      8.213467      4.469385
  H      -4.436598      7.354096      2.314592
  H      -4.527782      5.757915      3.057950
  H      -7.002231      8.949825      6.408619
  H     -10.413413      6.908965      4.100488
  H     -10.523607      5.413361      2.098935
  H      -8.437353      4.743573      0.923130
  H      -6.240680      5.543371      1.716491
  H      -6.430950      3.041602      8.330633
  H      -6.769200      2.675290      6.628589
  H      -6.419372      5.463849      7.842207
  H      -6.480261      5.146161      6.105722
  H      -8.721748      4.423647      8.088445
  H      -8.663922      5.896166      7.135477
  H      -8.475958      2.519382      3.243643
  H     -12.995385      2.761107      4.042404
  H     -14.410489      3.856298      5.791353
  H     -13.338696      5.110674      7.657292
  H     -10.878801      5.283629      7.799878
  N      -5.484237      3.742286      4.218777
  H      -6.513411      3.859860      4.275109
97
Coordinates from ORCA-job orca E -6203.744688964541
  N      -3.376032      1.686919      4.255931
  Mo     -4.065873      3.312998      5.160967
  N      -4.808024      3.268749      6.995019
  C      -3.894953      3.444826      8.116887
  C      -2.722542      2.483981      7.942940
  N      -2.184033      2.603965      6.566688
  C      -1.718498      1.313537      6.008624
  C      -2.019247      1.213819      4.519011
  C      -1.196243      3.707917      6.444071
  C      -1.461549      4.526927      5.175399
  N      -2.873743      4.884658      5.128247
  H      -1.280107      1.785764      3.923094
  H      -1.905747      0.157145      4.218485
  H      -0.643466      1.153506      6.210763
  H      -2.282854      0.520987      6.517338
  H      -0.829565      5.432398      5.182597
  H      -1.167665      3.949086      4.282849
  H      -1.325715      4.371935      7.311051
  H      -0.165387      3.309444      6.473187
  H      -4.398378      3.224428      9.075787
  H      -3.524216      4.487812      8.180182
  H      -3.100128      1.460356      8.066010
  H      -1.936953      2.656357      8.700672
  C      -4.049957      1.018521      3.146011
  C      -4.571379     -0.384118      3.487831
  C      -5.636813     -0.868962      2.477080
  C      -5.202496     -0.734819      1.045173
  N      -5.701044      0.294174      0.358643
  C      -5.264924      0.464354     -0.914889
  N      -4.392061     -0.270154     -1.580013
  C      -3.881647     -1.346173     -0.904815
  C      -2.949381     -2.190676     -1.554665
  C      -2.421767     -3.283197     -0.893245
  C      -2.808580     -3.575044      0.434191
  C      -3.715939     -2.766743      1.092281
  C      -4.268913     -1.634504      0.442867
  C      -3.210741      6.277245      5.407749
  C      -3.310674      7.169310      4.161690
  C      -4.537517      6.852830      3.307045
  C      -5.855658      7.217283      3.940613
  N      -5.848623      8.012498      5.009180
  C      -7.043085      8.313021      5.576959
  N      -8.243606      7.912298      5.203010
  C      -8.284043      7.109103      4.093863
  C      -9.537237      6.648258      3.623152
  C      -9.601495      5.833396      2.509919
  C      -8.423435      5.447341      1.832690
  C      -7.186599      5.882660      2.269977
  C      -7.088649      6.722812      3.408406
  C      -6.240429      3.359365      7.277198
  C      -6.822210      4.768163      7.078664
  C      -8.348073      4.832441      7.138646
  C      -9.092888      4.161885      6.010766
  N      -8.408262      3.601549      5.017139
  C      -9.105935      2.972182      4.036205
  N     -10.412319      2.824841      3.944328
  C     -11.149500      3.423538      4.931523
  C     -12.561564      3.348139      4.877185
  C     -13.328811      3.958863      5.851883
  C     -12.714924      4.660420      6.912375
  C     -11.336561      4.744009      6.992451
  C     -10.524686      4.128180      6.008218
  H      -3.360220      0.950433      2.281402
  H      -4.892177      1.646508      2.828818
  H      -5.033002     -0.355032      4.487268
  H      -3.741108     -1.106635      3.533646
  H      -5.898271     -1.914391      2.702176
  H      -6.543870     -0.260219      2.597768
  H      -5.690143      1.324628     -1.443141
  H      -2.669711     -1.950138     -2.581320
  H      -1.702865     -3.930775     -1.398520
  H      -2.387930     -4.445809      0.939671
  H      -4.013158     -3.001973      2.114761
  H      -4.167533      6.318419      5.948364
  H      -2.449169      6.699276      6.090291
  H      -2.402426      7.039828      3.552048
  H      -3.344759      8.219949      4.486569
  H      -4.470894      7.376674      2.336672
  H      -4.558150      5.776139      3.070510
  H      -6.994070      8.963753      6.456846
  H     -10.433212      6.949365      4.167274
  H     -10.567175      5.468107      2.157428
  H      -8.492716      4.791478      0.963303
  H      -6.283856      5.569877      1.746747
  H      -6.430427      3.022648      8.314535
  H      -6.774716      2.668766      6.610758
  H      -6.411865      5.449047      7.841489
  H      -6.482464      5.142051      6.103167
  H      -8.716464      4.412652      8.092085
  H      -8.658739      5.891955      7.149554
  H      -8.496953      2.531330      3.239791
  H     -13.013430      2.804072      4.046482
  H     -14.417713      3.902412      5.802510
  H     -13.333907      5.141003      7.671704
  H     -10.872531      5.294991      7.810809
  N      -5.493831      3.751940      4.204123
  H      -6.522837      3.870200      4.266047
97
Coordinates from ORCA-job orca E -6203.744898859419
  N      -3.395089      1.700336      4.212207
  Mo     -4.080807      3.314475      5.140600
  N      -4.811124      3.244803      6.978621
  C      -3.891431      3.406181      8.097564
  C      -2.718720      2.450046      7.903299
  N      -2.188776      2.589652      6.525772
  C      -1.724249      1.307447      5.948002
  C      -2.035180      1.226860      4.459069
  C      -1.203727      3.697327      6.412186
  C      -1.477226      4.531508      5.155078
  N      -2.890682      4.887941      5.120011
  H      -1.301677      1.808982      3.865679
  H      -1.921437      0.174310      4.143070
  H      -0.647696      1.147427      6.140888
  H      -2.283602      0.506992      6.449787
  H      -0.846430      5.438002      5.170020
  H      -1.187098      3.964904      4.253900
  H      -1.330262      4.350152      7.288040
  H      -0.171772      3.300810      6.430679
  H      -4.389105      3.170858      9.056360
  H      -3.522134      4.449339      8.174295
  H      -3.093520      1.424053      8.014839
  H      -1.928802      2.613685      8.658425
  C      -4.078302      1.037068      3.105063
  C      -4.608656     -0.359245      3.453074
  C      -5.642784     -0.859492      2.419772
  C      -5.163233     -0.754724      0.999920
  N      -5.626284      0.269525      0.283222
  C      -5.146565      0.416023     -0.977652
  N      -4.257339     -0.335641     -1.601988
  C      -3.779603     -1.405757     -0.894465
  C      -2.835033     -2.268646     -1.501162
  C      -2.340710     -3.356920     -0.807574
  C      -2.771426     -3.625015      0.511472
  C      -3.691781     -2.798133      1.128017
  C      -4.214955     -1.670860      0.443559
  C      -3.228077      6.276870      5.415581
  C      -3.333811      7.181053      4.179514
  C      -4.562469      6.870429      3.324311
  C      -5.881257      7.222253      3.963470
  N      -5.876255      8.002486      5.042743
  C      -7.071624      8.295380      5.612516
  N      -8.271862      7.902721      5.229207
  C      -8.310564      7.116391      4.108318
  C      -9.564106      6.669777      3.624461
  C      -9.627651      5.877617      2.495853
  C      -8.447574      5.494923      1.819022
  C      -7.209926      5.914093      2.270034
  C      -7.113666      6.737465      3.420887
  C      -6.241281      3.339096      7.271465
  C      -6.816574      4.754305      7.097049
  C      -8.341355      4.826114      7.172693
  C      -9.099056      4.178032      6.040482
  N      -8.425046      3.629017      5.033463
  C      -9.133751      3.021603      4.047118
  N     -10.441516      2.884025      3.962251
  C     -11.168004      3.471787      4.963961
  C     -12.580815      3.406654      4.918736
  C     -13.337176      4.008129      5.907986
  C     -12.711313      4.689562      6.974347
  C     -11.331862      4.762465      7.045738
  C     -10.531049      4.155618      6.046748
  H      -3.391234      0.961448      2.239398
  H      -4.917040      1.671031      2.788719
  H      -5.097727     -0.315013      4.438950
  H      -3.777995     -1.078478      3.534152
  H      -5.916554     -1.899006      2.656872
  H      -6.550042     -0.244670      2.499380
  H      -5.541862      1.274990     -1.530558
  H      -2.521127     -2.046661     -2.522194
  H      -1.614432     -4.019884     -1.281087
  H      -2.377742     -4.493768      1.042119
  H      -4.025450     -3.016519      2.142957
  H      -4.183057      6.311596      5.959430
  H      -2.464630      6.692876      6.099457
  H      -2.426522      7.059605      3.565679
  H      -3.368699      8.228465      4.515476
  H      -4.499536      7.406518      2.360412
  H      -4.579775      5.797118      3.074128
  H      -7.024504      8.937277      6.499379
  H     -10.461764      6.967058      4.169068
  H     -10.594056      5.524908      2.132220
  H      -8.516114      4.854542      0.938431
  H      -6.304567      5.602743      1.746546
  H      -6.426420      2.989104      8.305594
  H      -6.784027      2.660510      6.599002
  H      -6.394419      5.422593      7.864923
  H      -6.483981      5.138993      6.123041
  H      -8.702930      4.391278      8.121931
  H      -8.646213      5.886811      7.204604
  H      -8.532880      2.588346      3.239933
  H     -13.042095      2.878150      4.083330
  H     -14.426700      3.959533      5.865884
  H     -13.321776      5.162465      7.745428
  H     -10.858349      5.297308      7.869171
  N      -5.513965      3.762430      4.196340
  H      -6.542593      3.878500      4.268997
97
Coordinates from ORCA-job orca E -6203.745115635747
  N      -3.414299      1.717741      4.167100
  Mo     -4.093438      3.320415      5.118245
  N      -4.813820      3.225749      6.958956
  C      -3.888711      3.372542      8.075593
  C      -2.716135      2.420470      7.862132
  N      -2.193614      2.577840      6.483750
  C      -1.732302      1.302740      5.887419
  C      -2.052555      1.241314      4.399300
  C      -1.209561      3.687449      6.379252
  C      -1.489048      4.536818      5.133606
  N      -2.903016      4.893716      5.109790
  H      -1.323053      1.832173      3.809646
  H      -1.940164      0.193158      4.067930
  H      -0.654649      1.140797      6.071755
  H      -2.288581      0.495893      6.382317
  H      -0.858188      5.443214      5.156622
  H      -1.203182      3.981081      4.224315
  H      -1.332957      4.329430      7.263470
  H      -0.177181      3.291549      6.388205
  H      -4.381513      3.122318      9.033362
  H      -3.520753      4.415384      8.166295
  H      -3.089170      1.392691      7.962457
  H      -1.922377      2.575020      8.615143
  C      -4.106675      1.064343      3.059748
  C      -4.659629     -0.320835      3.410700
  C      -5.655372     -0.830686      2.346533
  C      -5.116902     -0.757889      0.946120
  N      -5.528639      0.265284      0.197760
  C      -4.992919      0.386157     -1.042943
  N      -4.093748     -0.391559     -1.620120
  C      -3.667974     -1.461608     -0.879858
  C      -2.717812     -2.352017     -1.436164
  C      -2.275276     -3.440876     -0.709265
  C      -2.763065     -3.681420      0.595122
  C      -3.690010     -2.827244      1.162992
  C      -4.162926     -1.699393      0.442624
  C      -3.238911      6.280033      5.418523
  C      -3.353533      7.192198      4.189544
  C      -4.587505      6.884950      3.340343
  C      -5.903010      7.230320      3.989529
  N      -5.892616      8.004308      5.073114
  C      -7.085035      8.294750      5.650283
  N      -8.287351      7.905170      5.270432
  C      -8.331841      7.125085      4.145492
  C      -9.588413      6.683885      3.664304
  C      -9.658209      5.899102      2.531277
  C      -8.481236      5.516014      1.848619
  C      -7.240581      5.928356      2.297518
  C      -7.138290      6.747830      3.450916
  C      -6.242035      3.324159      7.260307
  C      -6.811900      4.743765      7.100677
  C      -8.335602      4.821834      7.190552
  C      -9.104921      4.187895      6.058225
  N      -8.440629      3.640848      5.043730
  C      -9.159378      3.044752      4.057964
  N     -10.468442      2.917258      3.979445
  C     -11.185019      3.503371      4.989310
  C     -12.598432      3.447434      4.952797
  C     -13.344588      4.047261      5.950836
  C     -12.707702      4.717767      7.017550
  C     -11.327390      4.781300      7.080620
  C     -10.536910      4.175785      6.072607
  H      -3.418889      0.975982      2.196250
  H      -4.935165      1.710993      2.740386
  H      -5.184914     -0.256441      4.376679
  H      -3.835450     -1.041305      3.536706
  H      -5.951964     -1.861878      2.592339
  H      -6.557371     -0.203813      2.376065
  H      -5.346643      1.246199     -1.621650
  H      -2.359065     -2.151150     -2.446794
  H      -1.546091     -4.125814     -1.145121
  H      -2.410066     -4.551255      1.152199
  H      -4.069191     -3.025051      2.166148
  H      -4.190805      6.310543      5.967779
  H      -2.471666      6.691621      6.100629
  H      -2.450115      7.075540      3.568700
  H      -3.387085      8.237579      4.532381
  H      -4.531846      7.427718      2.379778
  H      -4.604464      5.813463      3.082985
  H      -7.033322      8.931880      6.540469
  H     -10.483654      6.981149      4.213461
  H     -10.627094      5.551710      2.168945
  H      -8.554851      4.880810      0.964788
  H      -6.337188      5.613968      1.770676
  H      -6.423654      2.966426      8.292551
  H      -6.791580      2.653841      6.584900
  H      -6.378878      5.404543      7.869125
  H      -6.486371      5.132876      6.125927
  H      -8.690499      4.377680      8.138023
  H      -8.635896      5.883193      7.236307
  H      -8.566005      2.612794      3.244347
  H     -13.068410      2.927200      4.117115
  H     -14.434621      4.005628      5.915674
  H     -13.310277      5.189267      7.795665
  H     -10.845101      5.307293      7.904563
  N      -5.530590      3.778630      4.184404
  H      -6.558154      3.895323      4.267898
97
Coordinates from ORCA-job orca E -6203.745336946010
  N      -3.428298      1.730403      4.130019
  Mo     -4.103551      3.321663      5.100885
  N      -4.814060      3.204965      6.944092
  C      -3.883727      3.339992      8.057930
  C      -2.709581      2.394040      7.826678
  N      -2.194972      2.567727      6.447265
  C      -1.734725      1.299636      5.835128
  C      -2.064401      1.253540      4.348644
  C      -1.214248      3.680650      6.349554
  C      -1.501104      4.542626      5.114286
  N      -2.915901      4.897024      5.100320
  H      -1.339671      1.852606      3.761881
  H      -1.951894      0.209724      4.004428
  H      -0.655515      1.137979      6.010880
  H      -2.286468      0.486696      6.325184
  H      -0.872174      5.449957      5.144662
  H      -1.218025      3.997605      4.197876
  H      -1.335763      4.312901      7.240914
  H      -0.180805      3.287510      6.349863
  H      -4.370966      3.075228      9.014506
  H      -3.519021      4.382683      8.161365
  H      -3.079151      1.364154      7.917448
  H      -1.912251      2.542049      8.577288
  C      -4.127623      1.087576      3.020504
  C      -4.705663     -0.286223      3.372054
  C      -5.669238     -0.803895      2.282091
  C      -5.080790     -0.760006      0.900935
  N      -5.452385      0.256606      0.122727
  C      -4.870884      0.352338     -1.099170
  N      -3.963567     -0.446694     -1.632643
  C      -3.580765     -1.511944     -0.862245
  C      -2.625393     -2.424909     -1.371199
  C      -2.225276     -3.508633     -0.612794
  C      -2.762432     -3.721606      0.676828
  C      -3.695460     -2.845273      1.198620
  C      -4.124915     -1.722359      0.445256
  C      -3.251776      6.281050      5.419789
  C      -3.372275      7.201934      4.197494
  C      -4.610367      6.901880      3.352034
  C      -5.922121      7.243969      4.010293
  N      -5.904807      8.008901      5.100226
  C      -7.093822      8.297172      5.685562
  N      -8.298754      7.913563      5.308135
  C      -8.350240      7.142394      4.177206
  C      -9.609917      6.706907      3.699172
  C      -9.686494      5.928794      2.561624
  C      -8.513835      5.548983      1.869947
  C      -7.270444      5.956007      2.315551
  C      -7.160890      6.767138      3.474400
  C      -6.240387      3.306477      7.253555
  C      -6.806025      4.729356      7.107448
  C      -8.328799      4.811577      7.207370
  C      -9.105337      4.190829      6.072722
  N      -8.446897      3.647021      5.052616
  C      -9.171965      3.061089      4.065248
  N     -10.481921      2.941279      3.989536
  C     -11.192312      3.525027      5.005133
  C     -12.606117      3.476451      4.972820
  C     -13.345751      4.073129      5.977362
  C     -12.701933      4.733336      7.046532
  C     -11.321160      4.789464      7.105647
  C     -10.537247      4.186634      6.091039
  H      -3.437490      0.986590      2.160545
  H      -4.943773      1.747781      2.696812
  H      -5.262369     -0.202409      4.318654
  H      -3.891039     -1.009585      3.537899
  H      -5.986665     -1.827140      2.534882
  H      -6.564649     -0.166664      2.268762
  H      -5.191731      1.209039     -1.701718
  H      -2.227975     -2.245055     -2.371251
  H      -1.491427     -4.210745     -1.012013
  H      -2.441810     -4.587188      1.259291
  H      -4.112348     -3.021372      2.191000
  H      -4.201268      6.307485      5.973445
  H      -2.481782      6.688582      6.101230
  H      -2.472359      7.089364      3.571191
  H      -3.403497      8.244951      4.547517
  H      -4.559348      7.452254      2.395564
  H      -4.629530      5.832326      3.086566
  H      -7.036172      8.925079      6.581725
  H     -10.501699      7.001987      4.254729
  H     -10.657644      5.585789      2.201357
  H      -8.593295      4.921214      0.981148
  H      -6.370835      5.642636      1.782949
  H      -6.418420      2.941945      8.283909
  H      -6.795746      2.643467      6.575888
  H      -6.365035      5.382867      7.877335
  H      -6.485632      5.123383      6.133144
  H      -8.679440      4.357807      8.151954
  H      -8.626170      5.873037      7.265899
  H      -8.583246      2.629212      3.248546
  H     -13.081616      2.964120      4.135303
  H     -14.436114      4.037162      5.945541
  H     -13.299576      5.202709      7.829661
  H     -10.833217      5.307366      7.931445
  N      -5.546775      3.783391      4.175988
  H      -6.573690      3.896246      4.269296
97
Coordinates from ORCA-job orca E -6203.745543024641
  N      -3.431264      1.738913      4.100032
  Mo     -4.105988      3.322185      5.082546
  N      -4.818700      3.190599      6.924038
  C      -3.889246      3.315076      8.039824
  C      -2.713245      2.373271      7.799788
  N      -2.198019      2.558961      6.422001
  C      -1.736607      1.296100      5.800120
  C      -2.067538      1.260462      4.313980
  C      -1.218665      3.673104      6.333731
  C      -1.504352      4.544878      5.105385
  N      -2.919025      4.898247      5.092426
  H      -1.343343      1.864014      3.731859
  H      -1.955045      0.219710      3.961954
  H      -0.656817      1.134334      5.973600
  H      -2.286990      0.479200      6.285188
  H      -0.876540      5.452164      5.145129
  H      -1.219510      4.008739      4.184691
  H      -1.342977      4.297982      7.229786
  H      -0.184837      3.281282      6.332976
  H      -4.376338      3.038520      8.992706
  H      -3.527238      4.356900      8.155693
  H      -3.081714      1.342261      7.881079
  H      -1.916667      2.515161      8.552453
  C      -4.134895      1.101592      2.989311
  C      -4.731264     -0.263390      3.345299
  C      -5.679124     -0.793356      2.244907
  C      -5.067203     -0.771652      0.873629
  N      -5.434564      0.225036      0.066866
  C      -4.833859      0.299436     -1.146983
  N      -3.915093     -0.505857     -1.649249
  C      -3.540023     -1.552823     -0.850554
  C      -2.571273     -2.470798     -1.323734
  C      -2.177215     -3.534604     -0.534761
  C      -2.736216     -3.722905      0.749338
  C      -3.682634     -2.841481      1.236143
  C      -4.103453     -1.738480      0.452053
  C      -3.253540      6.280927      5.420641
  C      -3.371636      7.213012      4.205755
  C      -4.611174      6.925355      3.359559
  C      -5.919467      7.266353      4.025178
  N      -5.895755      8.019828      5.123138
  C      -7.081770      8.303422      5.716967
  N      -8.288626      7.924048      5.341792
  C      -8.345988      7.163150      4.203831
  C      -9.607248      6.728203      3.730212
  C      -9.688445      5.954943      2.588684
  C      -8.520045      5.584922      1.885880
  C      -7.275821      5.994048      2.326094
  C      -7.160737      6.794410      3.491653
  C      -6.245263      3.294460      7.233207
  C      -6.810052      4.718442      7.093997
  C      -8.332335      4.802218      7.203897
  C      -9.118844      4.191600      6.070188
  N      -8.469927      3.654343      5.040405
  C      -9.204299      3.074214      4.055949
  N     -10.515118      2.956651      3.990342
  C     -11.215828      3.534226      5.016063
  C     -12.629987      3.487702      4.995256
  C     -13.359917      4.077279      6.010579
  C     -12.705887      4.728774      7.079289
  C     -11.324647      4.783241      7.127021
  C     -10.550476      4.187689      6.100936
  H      -3.442564      0.989215      2.132689
  H      -4.941145      1.771195      2.660702
  H      -5.305720     -0.162779      4.279402
  H      -3.924352     -0.988747      3.537465
  H      -6.003921     -1.811649      2.507743
  H      -6.572934     -0.154206      2.207539
  H      -5.154048      1.138684     -1.774073
  H      -2.157029     -2.309864     -2.320088
  H      -1.431150     -4.239939     -0.905058
  H      -2.418281     -4.571703      1.356850
  H      -4.113495     -2.996723      2.226284
  H      -4.203107      6.304836      5.974582
  H      -2.483194      6.681799      6.105714
  H      -2.473282      7.103331      3.577727
  H      -3.399446      8.252930      4.564384
  H      -4.560860      7.484402      2.408134
  H      -4.634823      5.857887      3.084671
  H      -7.018646      8.917974      6.621571
  H     -10.495475      7.016049      4.293805
  H     -10.660318      5.610612      2.232206
  H      -8.603747      4.963481      0.992681
  H      -6.380507      5.687973      1.786312
  H      -6.423697      2.926444      8.261904
  H      -6.801680      2.635228      6.553335
  H      -6.363519      5.368155      7.863373
  H      -6.494890      5.114938      6.119324
  H      -8.676998      4.341193      8.147374
  H      -8.628539      5.863345      7.273295
  H      -8.623245      2.649609      3.230527
  H     -13.113597      2.982248      4.157993
  H     -14.450622      4.042838      5.987680
  H     -13.296145      5.193247      7.870754
  H     -10.828521      5.295004      7.951982
  N      -5.549385      3.785451      4.155191
  H      -6.576439      3.895638      4.250978
97
Coordinates from ORCA-job orca E -6203.745722529113
  N      -3.436792      1.743391      4.069582
  Mo     -4.113070      3.318699      5.064601
  N      -4.821806      3.172841      6.906703
  C      -3.890045      3.289043      8.021557
  C      -2.713272      2.351056      7.771802
  N      -2.200949      2.548942      6.394712
  C      -1.737341      1.292401      5.762233
  C      -2.071495      1.266955      4.276648
  C      -1.223768      3.665521      6.313475
  C      -1.513035      4.545606      5.091972
  N      -2.928493      4.896756      5.084571
  H      -1.349969      1.876129      3.696701
  H      -1.957736      0.228636      3.917330
  H      -0.656763      1.132598      5.932130
  H      -2.284170      0.470217      6.242295
  H      -0.886540      5.453742      5.137685
  H      -1.228702      4.016995      4.166567
  H      -1.348058      4.283557      7.214364
  H      -0.189163      3.275630      6.308299
  H      -4.374903      3.003969      8.973267
  H      -3.529090      4.330478      8.145428
  H      -3.080164      1.318892      7.845371
  H      -1.915448      2.488140      8.523996
  C      -4.143579      1.102221      2.963236
  C      -4.731671     -0.263826      3.329414
  C      -5.673034     -0.813903      2.233545
  C      -5.057863     -0.809423      0.863382
  N      -5.437748      0.165269      0.036334
  C      -4.836850      0.222220     -1.178686
  N      -3.903674     -0.578118     -1.662270
  C      -3.512550     -1.601132     -0.841143
  C      -2.527074     -2.511789     -1.293335
  C      -2.117287     -3.552611     -0.482002
  C      -2.676795     -3.724805      0.804306
  C      -3.639505     -2.849819      1.270953
  C      -4.076889     -1.769513      0.463629
  C      -3.263383      6.275701      5.427428
  C      -3.385032      7.220468      4.223232
  C      -4.629848      6.945060      3.380352
  C      -5.934158      7.284733      4.054794
  N      -5.903817      8.027826      5.159551
  C      -7.086799      8.311212      5.759473
  N      -8.296602      7.942130      5.383592
  C      -8.360881      7.193033      4.238405
  C      -9.625793      6.771121      3.762546
  C      -9.714281      6.012904      2.612028
  C      -8.549259      5.643112      1.903198
  C      -7.301424      6.039440      2.345520
  C      -7.179359      6.825769      3.519531
  C      -6.247128      3.278251      7.219619
  C      -6.806586      4.705204      7.092932
  C      -8.327855      4.793003      7.206563
  C      -9.117380      4.195191      6.068566
  N      -8.471154      3.663276      5.034431
  C      -9.208929      3.096432      4.044930
  N     -10.520339      2.986476      3.978654
  C     -11.217934      3.558620      5.009396
  C     -12.632335      3.521172      4.987755
  C     -13.359089      4.107067      6.007650
  C     -12.701541      4.745499      7.081917
  C     -11.320066      4.790771      7.130459
  C     -10.549100      4.198831      6.099699
  H      -3.454186      0.988146      2.104470
  H      -4.953254      1.768160      2.635550
  H      -5.308921     -0.158214      4.261378
  H      -3.920702     -0.982297      3.530167
  H      -5.990578     -1.830912      2.510034
  H      -6.571392     -0.182331      2.185574
  H      -5.168700      1.042331     -1.824497
  H      -2.113077     -2.363993     -2.291837
  H      -1.358278     -4.252491     -0.836194
  H      -2.346833     -4.556282      1.429336
  H      -4.070748     -2.992905      2.262482
  H      -4.211276      6.293460      5.984437
  H      -2.491172      6.669720      6.114441
  H      -2.489703      7.115209      3.589741
  H      -3.408418      8.256589      4.593077
  H      -4.581711      7.512664      2.433844
  H      -4.658669      5.880410      3.095494
  H      -7.018448      8.918584      6.668736
  H     -10.511120      7.056882      4.331954
  H     -10.689089      5.678314      2.254074
  H      -8.638380      5.031750      1.003789
  H      -6.408282      5.735644      1.799524
  H      -6.424679      2.902865      8.245973
  H      -6.807096      2.625942      6.535661
  H      -6.356334      5.347434      7.866629
  H      -6.492024      5.108318      6.120597
  H      -8.672647      4.324828      8.146347
  H      -8.620262      5.854487      7.285838
  H      -8.630608      2.677523      3.214561
  H     -13.118667      3.026000      4.146041
  H     -14.449952      4.079915      5.983993
  H     -13.289259      5.207232      7.876967
  H     -10.821099      5.292677      7.959646
  N      -5.558856      3.786277      4.143181
  H      -6.585857      3.895131      4.242832
97
Coordinates from ORCA-job orca E -6203.745876803001
  N      -3.439043      1.752357      4.033092
  Mo     -4.116186      3.320040      5.039744
  N      -4.825891      3.160190      6.880505
  C      -3.894477      3.266549      7.996690
  C      -2.717490      2.331079      7.739366
  N      -2.204215      2.540819      6.364475
  C      -1.739058      1.289742      5.722333
  C      -2.073416      1.275199      4.236533
  C      -1.227528      3.658507      6.293164
  C      -1.516355      4.547924      5.078374
  N      -2.932112      4.898471      5.073654
  H      -1.352247      1.889065      3.661124
  H      -1.959137      0.239513      3.869657
  H      -0.658250      1.130231      5.891003
  H      -2.284603      0.463045      6.196117
  H      -0.890187      5.455927      5.131868
  H      -1.231495      4.027119      4.148760
  H      -1.353694      4.269473      7.198596
  H      -0.192627      3.269383      6.286438
  H      -4.379585      2.972566      8.945684
  H      -3.534044      4.307094      8.130373
  H      -3.084523      1.298328      7.803435
  H      -1.920245      2.461572      8.493333
  C      -4.149906      1.109282      2.930564
  C      -4.741150     -0.252504      3.306030
  C      -5.671213     -0.816370      2.207816
  C      -5.040579     -0.834884      0.844900
  N      -5.414952      0.122073     -0.004777
  C      -4.800498      0.158094     -1.213927
  N      -3.856800     -0.645780     -1.670617
  C      -3.469426     -1.650121     -0.825206
  C      -2.472994     -2.563012     -1.247986
  C      -2.067965     -3.586431     -0.412493
  C      -2.643001     -3.738459      0.869566
  C      -3.616480     -2.860528      1.307865
  C      -4.049277     -1.797197      0.475386
  C      -3.267129      6.273226      5.432675
  C      -3.392668      7.231194      4.239806
  C      -4.642353      6.966426      3.400399
  C      -5.942740      7.302568      4.084352
  N      -5.905717      8.034127      5.196497
  C      -7.085424      8.314912      5.804066
  N      -8.297890      7.953106      5.429554
  C      -8.369159      7.215953      4.277131
  C      -9.637359      6.803208      3.801781
  C      -9.732877      6.058688      2.643105
  C      -8.571688      5.692668      1.925897
  C      -7.320738      6.079266      2.368076
  C      -7.191622      6.852807      3.549705
  C      -6.250993      3.266761      7.194432
  C      -6.807479      4.695984      7.079667
  C      -8.327872      4.786313      7.201960
  C      -9.125089      4.200960      6.062987
  N      -8.486155      3.677600      5.020098
  C      -9.231157      3.121897      4.029682
  N     -10.543076      3.014235      3.970859
  C     -11.233315      3.577799      5.011216
  C     -12.647889      3.542958      4.998070
  C     -13.367251      4.121060      6.027647
  C     -12.701912      4.748540      7.103582
  C     -11.320121      4.790767      7.143936
  C     -10.556638      4.206885      6.103016
  H      -3.462039      0.988062      2.071576
  H      -4.958076      1.776475      2.601035
  H      -5.327280     -0.136429      4.231242
  H      -3.932141     -0.968466      3.522354
  H      -5.993010     -1.828882      2.496082
  H      -6.568011     -0.184621      2.140498
  H      -5.129039      0.963193     -1.879940
  H      -2.047524     -2.431430     -2.243939
  H      -1.301054     -4.288574     -0.744278
  H      -2.316992     -4.556949      1.513618
  H      -4.060220     -2.988655      2.295865
  H      -4.213795      6.283977      5.991976
  H      -2.493827      6.659804      6.122636
  H      -2.500424      7.131624      3.600890
  H      -3.412853      8.263273      4.621134
  H      -4.597699      7.542642      2.458971
  H      -4.674832      5.904533      3.105662
  H      -7.011620      8.913326      6.718902
  H     -10.519713      7.085792      4.377712
  H     -10.710284      5.731809      2.285035
  H      -8.666396      5.091623      1.020196
  H      -6.430325      5.778202      1.815573
  H      -6.428781      2.884146      8.218171
  H      -6.812902      2.620620      6.506122
  H      -6.352088      5.331761      7.855752
  H      -6.496624      5.104938      6.108520
  H      -8.668620      4.310125      8.139196
  H      -8.617614      5.847607      7.293011
  H      -8.658678      2.708525      3.192380
  H     -13.140318      3.056256      4.154985
  H     -14.458275      4.096065      6.010565
  H     -13.283862      5.203954      7.906487
  H     -10.815007      5.283964      7.974588
  N      -5.561047      3.794042      4.119606
  H      -6.587707      3.903736      4.220904
97
Coordinates from ORCA-job orca E -6203.746000426430
  N      -3.429741      1.759596      3.999918
  Mo     -4.113343      3.317608      5.018458
  N      -4.826671      3.145389      6.857255
  C      -3.897445      3.241908      7.975896
  C      -2.719642      2.309927      7.711708
  N      -2.202443      2.534506      6.340735
  C      -1.730210      1.290943      5.688973
  C      -2.062981      1.285598      4.202410
  C      -1.229343      3.655759      6.283397
  C      -1.516749      4.553562      5.074661
  N      -2.933575      4.899605      5.069067
  H      -1.342974      1.905723      3.632793
  H      -1.944727      0.252825      3.829229
  H      -0.648559      1.136309      5.857785
  H      -2.271002      0.457188      6.155912
  H      -0.893125      5.462716      5.137095
  H      -1.228602      4.041509      4.141543
  H      -1.363707      4.259397      7.192579
  H      -0.193078      3.270351      6.280254
  H      -4.383286      2.937988      8.921325
  H      -3.538537      4.281419      8.120296
  H      -3.087443      1.276730      7.762499
  H      -1.924879      2.432111      8.469739
  C      -4.147390      1.104325      2.909414
  C      -4.736194     -0.252732      3.305966
  C      -5.675016     -0.831338      2.221825
  C      -5.056579     -0.868540      0.854028
  N      -5.460929      0.057858     -0.015801
  C      -4.859042      0.076707     -1.231681
  N      -3.901570     -0.716127     -1.677220
  C      -3.483140     -1.689724     -0.811087
  C      -2.467848     -2.587857     -1.220358
  C      -2.033309     -3.581853     -0.364661
  C      -2.597515     -3.719016      0.923845
  C      -3.588209     -2.854389      1.349491
  C      -4.048676     -1.818567      0.497675
  C      -3.273614      6.267552      5.449543
  C      -3.398532      7.244338      4.272192
  C      -4.649210      6.992307      3.430225
  C      -5.948096      7.329293      4.117198
  N      -5.908229      8.050717      5.235901
  C      -7.087265      8.332024      5.844900
  N      -8.301226      7.976733      5.467972
  C      -8.375313      7.249560      4.309268
  C      -9.644607      6.843491      3.831085
  C      -9.741985      6.107289      2.666903
  C      -8.581938      5.743700      1.946908
  C      -7.330332      6.124468      2.391891
  C      -7.198894      6.888314      3.579292
  C      -6.251597      3.255678      7.168610
  C      -6.802231      4.686746      7.057208
  C      -8.321497      4.780340      7.180394
  C      -9.119494      4.201612      6.039303
  N      -8.482065      3.685043      4.992474
  C      -9.229321      3.135177      3.999888
  N     -10.541428      3.028033      3.942788
  C     -11.229733      3.583090      4.988813
  C     -12.644415      3.547376      4.978299
  C     -13.361784      4.117494      6.013345
  C     -12.694407      4.737547      7.092572
  C     -11.312727      4.780063      7.130312
  C     -10.551187      4.204576      6.083429
  H      -3.465488      0.972030      2.047017
  H      -4.957463      1.768648      2.578842
  H      -5.316157     -0.125216      4.233602
  H      -3.927691     -0.968310      3.523240
  H      -5.990233     -1.841725      2.526207
  H      -6.574243     -0.203425      2.155018
  H      -5.215213      0.853183     -1.917207
  H      -2.052243     -2.469123     -2.221977
  H      -1.252124     -4.273341     -0.685542
  H      -2.248057     -4.514698      1.583760
  H      -4.022617     -2.971129      2.342794
  H      -4.222217      6.265530      6.006470
  H      -2.504176      6.644191      6.149511
  H      -2.506973      7.154342      3.631487
  H      -3.418150      8.270387      4.669081
  H      -4.602204      7.574828      2.492822
  H      -4.686553      5.932403      3.127359
  H      -7.010960      8.919534      6.766307
  H     -10.525898      7.123132      4.409840
  H     -10.720116      5.785510      2.306415
  H      -8.678481      5.147276      1.038294
  H      -6.441166      5.824335      1.838475
  H      -6.433168      2.870516      8.190724
  H      -6.813851      2.613488      6.476974
  H      -6.345095      5.319143      7.834878
  H      -6.490632      5.096194      6.086658
  H      -8.662905      4.301302      8.115879
  H      -8.609626      5.841787      7.276061
  H      -8.659280      2.730336      3.157098
  H     -13.138406      3.066679      4.132655
  H     -14.452845      4.092182      5.998259
  H     -13.274906      5.186869      7.899922
  H     -10.805829      5.267517      7.963302
  N      -5.558238      3.793801      4.096574
  H      -6.583825      3.906180      4.198239
97
Coordinates from ORCA-job orca E -6203.746133739865
  N      -3.432470      1.777498      3.961096
  Mo     -4.117484      3.324253      4.995285
  N      -4.827021      3.131904      6.833620
  C      -3.896141      3.217255      7.951960
  C      -2.716852      2.290737      7.675475
  N      -2.201891      2.531848      6.306502
  C      -1.726603      1.296771      5.640854
  C      -2.063281      1.306348      4.155169
  C      -1.232360      3.656770      6.260219
  C      -1.523638      4.565987      5.060953
  N      -2.941292      4.908453      5.060710
  H      -1.347066      1.935517      3.590903
  H      -1.941985      0.278270      3.770131
  H      -0.644005      1.144357      5.805331
  H      -2.263303      0.456150      6.100139
  H      -0.902310      5.476075      5.131708
  H      -1.235671      4.064052      4.122348
  H      -1.368115      4.250403      7.175687
  H      -0.194857      3.274838      6.252261
  H      -4.380046      2.901178      8.894414
  H      -3.539390      4.255828      8.108338
  H      -3.082495      1.256280      7.714781
  H      -1.921394      2.405685      8.433976
  C      -4.154588      1.121702      2.873736
  C      -4.744839     -0.232536      3.275765
  C      -5.666838     -0.825994      2.185474
  C      -5.025811     -0.890038      0.828922
  N      -5.408758      0.023874     -0.063328
  C      -4.787022      0.017147     -1.269363
  N      -3.826418     -0.788554     -1.684232
  C      -3.429733     -1.750092     -0.794404
  C      -2.414691     -2.662698     -1.171056
  C      -2.003529     -3.646404     -0.292196
  C      -2.592054     -3.758751      0.987736
  C      -3.582916     -2.879465      1.381676
  C      -4.019694     -1.853756      0.505634
  C      -3.283942      6.270155      5.461021
  C      -3.413987      7.262801      4.297539
  C      -4.664902      7.018662      3.453815
  C      -5.963681      7.340761      4.147434
  N      -5.924350      8.043685      5.277757
  C      -7.103383      8.312834      5.892126
  N      -8.317160      7.964241      5.508795
  C      -8.390768      7.256174      4.338306
  C      -9.659923      6.858251      3.853002
  C      -9.756897      6.141167      2.676911
  C      -8.596614      5.790096      1.950929
  C      -7.345156      6.163018      2.402690
  C      -7.214192      6.907494      3.602459
  C      -6.251480      3.239013      7.150029
  C      -6.801780      4.671927      7.058506
  C      -8.320522      4.766311      7.192448
  C      -9.126660      4.205264      6.048042
  N      -8.496455      3.700783      4.991085
  C      -9.250731      3.168487      3.994247
  N     -10.563491      3.069274      3.940895
  C     -11.244561      3.613993      4.997109
  C     -12.659464      3.585932      4.992057
  C     -13.369325      4.146006      6.037642
  C     -12.694128      4.748240      7.122190
  C     -11.312111      4.782726      7.154829
  C     -10.558140      4.216407      6.097547
  H      -3.474850      0.985892      2.010615
  H      -4.964546      1.786570      2.543166
  H      -5.336776     -0.096874      4.194537
  H      -3.935771     -0.941652      3.512321
  H      -5.992204     -1.829521      2.501266
  H      -6.562057     -0.195609      2.091690
  H      -5.125111      0.785017     -1.973510
  H      -1.980717     -2.563546     -2.167053
  H      -1.222348     -4.349005     -0.587931
  H      -2.262241     -4.547540      1.665833
  H      -4.037383     -2.977759      2.368157
  H      -4.231133      6.257934      6.019968
  H      -2.514086      6.639152      6.164448
  H      -2.523363      7.184412      3.653802
  H      -3.435974      8.283344      4.708548
  H      -4.621531      7.615567      2.525335
  H      -4.698524      5.963468      3.134818
  H      -7.027689      8.887838      6.821498
  H     -10.541558      7.129216      4.435463
  H     -10.735030      5.826294      2.310279
  H      -8.693120      5.211308      1.030929
  H      -6.455502      5.872592      1.844632
  H      -6.430474      2.841484      8.167863
  H      -6.816138      2.605553      6.452326
  H      -6.338608      5.294548      7.840426
  H      -6.495671      5.092090      6.090915
  H      -8.657195      4.274532      8.123069
  H      -8.606144      5.826738      7.304856
  H      -8.686126      2.769887      3.144873
  H     -13.159581      3.119161      4.142191
  H     -14.460562      4.126782      6.026843
  H     -13.268865      5.190049      7.937738
  H     -10.799069      5.256147      7.992163
  N      -5.565060      3.807078      4.080178
  H      -6.590260      3.918597      4.186832
97
Coordinates from ORCA-job orca E -6203.746245959975
  N      -3.427937      1.800036      3.921157
  Mo     -4.117094      3.335198      4.970062
  N      -4.827191      3.124057      6.806383
  C      -3.897102      3.196545      7.926432
  C      -2.717298      2.274024      7.639887
  N      -2.200270      2.533159      6.275143
  C      -1.719508      1.307648      5.595847
  C      -2.056744      1.332353      4.110198
  C      -1.234112      3.661659      6.244101
  C      -1.525693      4.582183      5.053515
  N      -2.944082      4.921280      5.055086
  H      -1.343217      1.970975      3.553175
  H      -1.931324      0.309083      3.713468
  H      -0.636231      1.158640      5.758474
  H      -2.251994      0.459300      6.045698
  H      -0.906285      5.492984      5.133573
  H      -1.236137      4.089875      4.110251
  H      -1.375019      4.245053      7.165375
  H      -0.195293      3.283252      6.235422
  H      -4.381471      2.868911      8.864815
  H      -3.541003      4.233443      8.095526
  H      -3.083088      1.239157      7.664484
  H      -1.923142      2.378998      8.401249
  C      -4.155235      1.137185      2.841928
  C      -4.740696     -0.215299      3.256524
  C      -5.658960     -0.823666      2.172045
  C      -5.012700     -0.916464      0.819476
  N      -5.389082     -0.020211     -0.092823
  C      -4.763471     -0.054862     -1.296552
  N      -3.802706     -0.870929     -1.690562
  C      -3.411787     -1.814540     -0.779232
  C      -2.397460     -2.737092     -1.132897
  C      -1.993037     -3.704396     -0.232942
  C      -2.587662     -3.789836      1.046244
  C      -3.577530     -2.899808      1.418132
  C      -4.007784     -1.889989      0.520024
  C      -3.290623      6.273918      5.481888
  C      -3.422428      7.287716      4.337311
  C      -4.670986      7.054141      3.487072
  C      -5.971972      7.361907      4.182664
  N      -5.937106      8.047503      5.323600
  C      -7.118349      8.305964      5.938247
  N      -8.330525      7.962257      5.545743
  C      -8.399634      7.271813      4.364563
  C      -9.666930      6.880689      3.868903
  C      -9.759400      6.181301      2.682114
  C      -8.596166      5.840939      1.955445
  C      -7.346436      6.207884      2.416865
  C      -7.220307      6.935478      3.627376
  C      -6.251867      3.226201      7.124152
  C      -6.802848      4.659926      7.051432
  C      -8.321063      4.752311      7.192352
  C      -9.131356      4.206806      6.043453
  N      -8.505103      3.718096      4.977046
  C      -9.263255      3.200374      3.975427
  N     -10.576043      3.101364      3.925894
  C     -11.253174      3.629664      4.992888
  C     -12.668106      3.601028      4.993106
  C     -13.373904      4.145160      6.049759
  C     -12.694619      4.731577      7.140421
  C     -11.312595      4.766275      7.167889
  C     -10.562694      4.216269      6.099101
  H      -3.480382      0.996960      1.975857
  H      -4.968413      1.798781      2.512250
  H      -5.333775     -0.072586      4.173570
  H      -3.928649     -0.918443      3.501487
  H      -5.990405     -1.820073      2.503620
  H      -6.550932     -0.191338      2.062263
  H      -5.097573      0.697623     -2.018818
  H      -1.959140     -2.659103     -2.128900
  H      -1.212621     -4.414906     -0.511162
  H      -2.264280     -4.566769      1.741057
  H      -4.037452     -2.977668      2.403835
  H      -4.238028      6.247692      6.040022
  H      -2.522527      6.631298      6.193189
  H      -2.530612      7.224111      3.693280
  H      -3.448393      8.300531      4.766882
  H      -4.627165      7.665777      2.568208
  H      -4.700793      6.004265      3.150829
  H      -7.046282      8.866989      6.876539
  H     -10.550890      7.142505      4.452268
  H     -10.736176      5.871321      2.307628
  H      -8.689177      5.275347      1.027018
  H      -6.453950      5.926157      1.857988
  H      -6.430600      2.815631      8.136951
  H      -6.816314      2.601036      6.418664
  H      -6.336732      5.273455      7.838888
  H      -6.500382      5.091195      6.087624
  H      -8.654239      4.248155      8.117539
  H      -8.606540      5.811037      7.319769
  H      -8.702031      2.814015      3.118098
  H     -13.171403      3.146544      4.138537
  H     -14.465148      4.125361      6.043320
  H     -13.266304      5.160890      7.964772
  H     -10.796362      5.227289      8.010105
  N      -5.565300      3.826441      4.059450
  H      -6.589827      3.940343      4.168691
97
Coordinates from ORCA-job orca E -6203.746356271828
  N      -3.420052      1.824136      3.883895
  Mo     -4.114244      3.347921      4.945222
  N      -4.823279      3.119392      6.779910
  C      -3.893395      3.181456      7.900952
  C      -2.711989      2.264064      7.604790
  N      -2.193955      2.540261      6.243920
  C      -1.706472      1.324447      5.551984
  C      -2.045892      1.362472      4.066921
  C      -1.233234      3.673797      6.225961
  C      -1.527333      4.603417      5.042972
  N      -2.946652      4.937357      5.046570
  H      -1.336942      2.011569      3.516406
  H      -1.914811      0.344521      3.658537
  H      -0.622081      1.180572      5.711685
  H      -2.233087      0.468232      5.993798
  H      -0.911022      5.515702      5.130138
  H      -1.236419      4.119345      4.095931
  H      -1.379613      4.247710      7.152316
  H      -0.192457      3.300798      6.216337
  H      -4.377340      2.843242      8.835731
  H      -3.538857      4.216933      8.080994
  H      -3.076542      1.228522      7.616027
  H      -1.918841      2.360750      8.368388
  C      -4.152652      1.154763      2.812561
  C      -4.734563     -0.196020      3.237931
  C      -5.648549     -0.817043      2.158095
  C      -4.994478     -0.939758      0.811585
  N      -5.353766     -0.054523     -0.118028
  C      -4.721969     -0.117772     -1.317335
  N      -3.770072     -0.953094     -1.692048
  C      -3.396916     -1.886149     -0.762370
  C      -2.393010     -2.827975     -1.094282
  C      -2.006083     -3.784868     -0.175748
  C      -2.608529     -3.840158      1.101386
  C      -3.588285     -2.930810      1.452209
  C      -4.000804     -1.931182      0.534614
  C      -3.298420      6.279405      5.501884
  C      -3.435635      7.315020      4.377619
  C      -4.683212      7.092854      3.523119
  C      -5.984675      7.385749      4.223831
  N      -5.950430      8.051948      5.376181
  C      -7.131873      8.299353      5.994970
  N      -8.343726      7.962118      5.596308
  C      -8.412161      7.290799      4.404031
  C      -9.679151      6.906955      3.902028
  C      -9.770927      6.225649      2.704696
  C      -8.607441      5.897601      1.972757
  C      -7.358067      6.258274      2.439883
  C      -7.232565      6.966884      3.661771
  C      -6.248248      3.214143      7.099330
  C      -6.802076      4.647497      7.043721
  C      -8.320327      4.736043      7.187545
  C      -9.131150      4.204465      6.032284
  N      -8.505250      3.730137      4.959349
  C      -9.263726      3.223800      3.952037
  N     -10.576394      3.124676      3.902046
  C     -11.253200      3.638432      4.976311
  C     -12.668144      3.607849      4.977569
  C     -13.373415      4.136537      6.042231
  C     -12.693761      4.709161      7.140062
  C     -11.311843      4.745595      7.166536
  C     -10.562408      4.211308      6.089467
  H      -3.482775      1.011054      1.943374
  H      -4.968671      1.813698      2.484171
  H      -5.329377     -0.047079      4.152951
  H      -3.919264     -0.892604      3.491975
  H      -5.990953     -1.804552      2.504529
  H      -6.534742     -0.179738      2.029897
  H      -5.043247      0.625712     -2.054541
  H      -1.948353     -2.772827     -2.089005
  H      -1.233388     -4.509994     -0.437239
  H      -2.299467     -4.609084      1.811425
  H      -4.054226     -2.984925      2.436739
  H      -4.244438      6.237165      6.061563
  H      -2.530514      6.625666      6.218931
  H      -2.544095      7.267414      3.731839
  H      -3.465385      8.319284      4.826451
  H      -4.640841      7.720826      2.615209
  H      -4.709747      6.049113      3.168166
  H      -7.060118      8.843235      6.943324
  H     -10.563334      7.159078      4.489264
  H     -10.747409      5.920595      2.325437
  H      -8.700072      5.346776      1.035424
  H      -6.465250      5.986516      1.876886
  H      -6.425969      2.790992      8.107110
  H      -6.811418      2.596145      6.386611
  H      -6.335399      5.252878      7.837098
  H      -6.501537      5.089644      6.084336
  H      -8.651956      4.219636      8.106498
  H      -8.607281      5.792581      7.328375
  H      -8.702883      2.848652      3.089539
  H     -13.171730      3.163977      4.117613
  H     -14.464641      4.115060      6.036893
  H     -13.265224      5.126402      7.970726
  H     -10.795353      5.195767      8.014450
  N      -5.565139      3.844362      4.040266
  H      -6.589027      3.958629      4.152912
97
Coordinates from ORCA-job orca E -6203.746470182324
  N      -3.411196      1.857264      3.843686
  Mo     -4.110023      3.368247      4.918947
  N      -4.818127      3.120241      6.751455
  C      -3.888702      3.170004      7.873619
  C      -2.706790      2.256846      7.567347
  N      -2.186872      2.551780      6.211472
  C      -1.693119      1.346778      5.505147
  C      -2.034509      1.400595      4.020789
  C      -1.231170      3.689817      6.209186
  C      -1.526739      4.629851      5.034683
  N      -2.946690      4.959838      5.039421
  H      -1.329716      2.060664      3.478261
  H      -1.898238      0.388973      3.598730
  H      -0.607694      1.207444      5.661815
  H      -2.214088      0.482248      5.937426
  H      -0.912575      5.542916      5.129212
  H      -1.234800      4.153965      4.083935
  H      -1.383558      4.253048      7.141160
  H      -0.188559      3.321887      6.199128
  H      -4.372834      2.821314      8.804352
  H      -3.534293      4.203311      8.065113
  H      -3.071359      1.221234      7.563301
  H      -1.914908      2.343103      8.333605
  C      -4.148810      1.184285      2.778440
  C      -4.731187     -0.164034      3.212131
  C      -5.641378     -0.793235      2.135484
  C      -4.975012     -0.952485      0.798826
  N      -5.303948     -0.075410     -0.149463
  C      -4.662310     -0.174343     -1.341071
  N      -3.727865     -1.039029     -1.692338
  C      -3.385691     -1.963933     -0.742710
  C      -2.401823     -2.935385     -1.048314
  C      -2.045067     -3.883807     -0.109142
  C      -2.658833     -3.900647      1.163706
  C      -3.619716     -2.962344      1.488884
  C      -4.001653     -1.970834      0.549425
  C      -3.304097      6.288778      5.528117
  C      -3.445760      7.348809      4.427483
  C      -4.688828      7.137472      3.563758
  C      -5.994369      7.411330      4.264470
  N      -5.967174      8.057157      5.428552
  C      -7.151987      8.289037      6.047045
  N      -8.360977      7.954796      5.637362
  C      -8.422066      7.303616      4.433483
  C      -9.685569      6.922927      3.920374
  C      -9.769869      6.260565      2.711935
  C      -8.602248      5.949122      1.979290
  C      -7.356206      6.307547      2.456873
  C      -7.238302      6.996600      3.690737
  C      -6.243329      3.203411      7.072611
  C      -6.802478      4.634944      7.038040
  C      -8.320420      4.715867      7.186466
  C      -9.131401      4.196970      6.025579
  N      -8.505614      3.741059      4.944802
  C      -9.264170      3.246636      3.931515
  N     -10.576515      3.143286      3.882585
  C     -11.253210      3.637479      4.966008
  C     -12.668045      3.600557      4.969891
  C     -13.373120      4.109372      6.044192
  C     -12.693510      4.668042      7.149257
  C     -11.311800      4.710489      7.173164
  C     -10.562503      4.196308      6.086223
  H      -3.483035      1.036716      1.906853
  H      -4.965502      1.842907      2.450898
  H      -5.328114     -0.008697      4.124906
  H      -3.914949     -0.856727      3.474911
  H      -6.002724     -1.768515      2.496908
  H      -6.516640     -0.145557      1.984584
  H      -4.958271      0.564314     -2.093549
  H      -1.947518     -2.908889     -2.039835
  H      -1.287293     -4.631344     -0.350505
  H      -2.373513     -4.662566      1.890978
  H      -4.094051     -2.986221      2.470580
  H      -4.249006      6.227871      6.088362
  H      -2.536763      6.621715      6.252212
  H      -2.552304      7.320517      3.783329
  H      -3.482803      8.342820      4.897854
  H      -4.645455      7.783511      2.668543
  H      -4.708439      6.100874      3.188006
  H      -7.085882      8.815210      7.005695
  H     -10.572970      7.161430      4.508434
  H     -10.743539      5.957143      2.324241
  H      -8.688935      5.412154      1.033390
  H      -6.460032      6.048867      1.893240
  H      -6.418833      2.764420      8.073998
  H      -6.804088      2.593530      6.351058
  H      -6.335736      5.231438      7.838067
  H      -6.505632      5.090420      6.083814
  H      -8.648285      4.185772      8.098864
  H      -8.611263      5.769298      7.341657
  H      -8.703784      2.887476      3.062005
  H     -13.171593      3.167788      4.104287
  H     -14.464255      4.083000      6.041105
  H     -13.265009      5.069671      7.987572
  H     -10.795470      5.149827      8.026840
  N      -5.563769      3.872981      4.021826
  H      -6.586759      3.988839      4.138127
97
Coordinates from ORCA-job orca E -6203.746591499359
  N      -3.398787      1.894694      3.805389
  Mo     -4.102366      3.393560      4.892058
  N      -4.808831      3.128083      6.722568
  C      -3.879698      3.168579      7.845469
  C      -2.697139      2.259254      7.531140
  N      -2.175743      2.570072      6.179829
  C      -1.676570      1.374675      5.461063
  C      -2.020076      1.442196      3.977568
  C      -1.225168      3.712479      6.190728
  C      -1.522945      4.660644      5.023084
  N      -2.943309      4.987282      5.028618
  H      -1.319070      2.112058      3.442355
  H      -1.879287      0.436755      3.542603
  H      -0.590165      1.239557      5.614586
  H      -2.192197      0.502961      5.885320
  H      -0.910403      5.574394      5.121900
  H      -1.231023      4.190195      4.069785
  H      -1.382870      4.266641      7.127321
  H      -0.180704      3.349725      6.180329
  H      -4.363879      2.812131      8.773065
  H      -3.525233      4.200077      8.045265
  H      -3.061394      1.223628      7.514314
  H      -1.906364      2.336982      8.299556
  C      -4.139997      1.223654      2.741755
  C      -4.733274     -0.119590      3.177810
  C      -5.637035     -0.748094      2.097337
  C      -4.947463     -0.950147      0.778433
  N      -5.219664     -0.072624     -0.187348
  C      -4.556932     -0.212285     -1.363055
  N      -3.654324     -1.121229     -1.684851
  C      -3.370619     -2.046647     -0.716609
  C      -2.423147     -3.063114     -0.989367
  C      -2.123101     -4.010811     -0.030040
  C      -2.759117     -3.981713      1.231714
  C      -3.685919     -2.999871      1.524772
  C      -4.010418     -2.008947      0.563471
  C      -3.306680      6.301956      5.551385
  C      -3.456387      7.384801      4.474289
  C      -4.696577      7.183094      3.604177
  C      -6.004762      7.438448      4.307004
  N      -5.981751      8.065189      5.481622
  C      -7.168395      8.281881      6.102327
  N      -8.375418      7.949646      5.685206
  C      -8.432066      7.317391      4.470939
  C      -9.693328      6.939123      3.950482
  C      -9.773154      6.294826      2.731987
  C      -8.603314      5.999694      1.996178
  C      -7.359423      6.356393      2.480605
  C      -7.245979      7.026854      3.725292
  C      -6.234324      3.194930      7.045369
  C      -6.802791      4.622552      7.032305
  C      -8.320675      4.691419      7.183361
  C      -9.128983      4.182562      6.016148
  N      -8.500758      3.747805      4.928179
  C      -9.256692      3.262658      3.908381
  N     -10.568280      3.149877      3.859385
  C     -11.247487      3.621198      4.951333
  C     -12.661976      3.571981      4.956717
  C     -13.369601      4.057341      6.040043
  C     -12.693035      4.604305      7.152810
  C     -11.311769      4.658690      7.175243
  C     -10.559839      4.168417      6.079077
  H      -3.475186      1.070512      1.870563
  H      -4.952004      1.887175      2.412378
  H      -5.336488      0.043706      4.085306
  H      -3.921765     -0.813672      3.452662
  H      -6.030934     -1.706332      2.469966
  H      -6.492387     -0.081509      1.915801
  H      -4.804914      0.530197     -2.128993
  H      -1.949807     -3.070282     -1.972257
  H      -1.392738     -4.792508     -0.246451
  H      -2.517683     -4.742163      1.976146
  H      -4.176880     -2.987789      2.498470
  H      -4.248704      6.221370      6.114499
  H      -2.538008      6.622885      6.279640
  H      -2.562340      7.375452      3.830617
  H      -3.500438      8.368556      4.964897
  H      -4.654004      7.846385      2.721480
  H      -4.709803      6.153658      3.208990
  H      -7.105537      8.790732      7.070410
  H     -10.582387      7.164308      4.541239
  H     -10.744876      5.992522      2.338612
  H      -8.686319      5.475651      1.042707
  H      -6.461583      6.110002      1.914349
  H      -6.405977      2.738894      8.039793
  H      -6.790931      2.592164      6.314752
  H      -6.338487      5.210978      7.839664
  H      -6.509758      5.092592      6.084030
  H      -8.644276      4.146865      8.088673
  H      -8.618681      5.740739      7.352247
  H      -8.694764      2.922541      3.032320
  H     -13.163151      3.148674      4.085082
  H     -14.460480      4.021448      6.038339
  H     -13.266701      4.987328      7.998329
  H     -10.798042      5.088993      8.035078
  N      -5.559866      3.905056      4.003892
  H      -6.582065      4.020970      4.123705
97
Coordinates from ORCA-job orca E -6203.746692029247
  N      -3.387878      1.928496      3.770854
  Mo     -4.095205      3.416899      4.867141
  N      -4.799646      3.136687      6.696058
  C      -3.870372      3.171355      7.819019
  C      -2.687122      2.265182      7.498817
  N      -2.165390      2.587406      6.150676
  C      -1.663345      1.399096      5.422368
  C      -2.008442      1.477101      3.939748
  C      -1.218326      3.732529      6.170895
  C      -1.518557      4.687047      5.008944
  N      -2.938970      5.011991      5.015975
  H      -1.309168      2.152940      3.409939
  H      -1.865746      0.476239      3.495265
  H      -0.576239      1.266252      5.573219
  H      -2.175426      0.522460      5.840845
  H      -0.906535      5.600851      5.110181
  H      -1.227981      4.220500      4.053532
  H      -1.378909      4.279792      7.111103
  H      -0.172631      3.373348      6.159431
  H      -4.354113      2.809823      8.744685
  H      -3.516111      4.201732      8.023868
  H      -3.050755      1.229487      7.473332
  H      -1.896885      2.337303      8.268407
  C      -4.130770      1.263697      2.704426
  C      -4.741588     -0.072348      3.139278
  C      -5.637532     -0.696957      2.050993
  C      -4.921182     -0.941545      0.753848
  N      -5.133307     -0.066312     -0.229313
  C      -4.446184     -0.246654     -1.385203
  N      -3.575362     -1.196895     -1.673530
  C      -3.353365     -2.119515     -0.686906
  C      -2.442117     -3.177547     -0.922961
  C      -2.202859     -4.121809      0.056446
  C      -2.865639     -4.047654      1.302642
  C      -3.758626     -3.025440      1.559796
  C      -4.020849     -2.037730      0.576899
  C      -3.306160      6.314289      5.567823
  C      -3.464571      7.416127      4.511453
  C      -4.704383      7.223162      3.638841
  C      -6.013211      7.460941      4.346922
  N      -5.991463      8.068366      5.531745
  C      -7.178405      8.268714      6.157618
  N      -8.384332      7.936838      5.736749
  C      -8.439523      7.323998      4.512411
  C      -9.699481      6.946422      3.988226
  C      -9.777650      6.321558      2.759406
  C      -8.607542      6.046053      2.016641
  C      -7.364917      6.401900      2.504917
  C      -7.253044      7.052097      3.760530
  C      -6.225113      3.187707      7.020463
  C      -6.802750      4.610965      7.026395
  C      -8.320495      4.667693      7.179304
  C      -9.125572      4.166098      6.006799
  N      -8.494564      3.749217      4.913457
  C      -9.247571      3.270827      3.888228
  N     -10.558387      3.148696      3.838652
  C     -11.240402      3.600816      4.936874
  C     -12.654464      3.539790      4.942802
  C     -13.365041      4.005511      6.032702
  C     -12.691913      4.543962      7.151726
  C     -11.311143      4.609531      7.173730
  C     -10.556187      4.139242      6.070911
  H      -3.463636      1.102823      1.836636
  H      -4.933976      1.935528      2.370254
  H      -5.353588      0.100643      4.039253
  H      -3.939635     -0.772199      3.427597
  H      -6.065787     -1.637089      2.431741
  H      -6.470476     -0.011340      1.837973
  H      -4.643350      0.496883     -2.164795
  H      -1.946516     -3.218183     -1.893969
  H      -1.499865     -4.935277     -0.131802
  H      -2.670745     -4.804677      2.063930
  H      -4.269420     -2.978353      2.522126
  H      -4.244571      6.217419      6.134795
  H      -2.534839      6.624994      6.297807
  H      -2.571289      7.422642      3.866972
  H      -3.513538      8.390769      5.019267
  H      -4.665011      7.901865      2.767726
  H      -4.712864      6.200432      3.226368
  H      -7.116554      8.760821      7.134255
  H     -10.588594      7.156225      4.584413
  H     -10.748138      6.019823      2.362629
  H      -8.689035      5.536876      1.054966
  H      -6.467059      6.169786      1.933251
  H      -6.392429      2.716495      8.008542
  H      -6.777696      2.590889      6.282054
  H      -6.341432      5.192513      7.840344
  H      -6.513302      5.094138      6.083664
  H      -8.639982      4.110888      8.078585
  H      -8.625948      5.712995      7.359718
  H      -8.683807      2.945808      3.007767
  H     -13.152946      3.123470      4.066241
  H     -14.455605      3.960722      6.031443
  H     -13.267960      4.911350      8.002541
  H     -10.800311      5.033230      8.038599
  N      -5.556415      3.933675      3.987382
  H      -6.577899      4.049421      4.110396
97
Coordinates from ORCA-job orca E -6203.746799378560
  N      -3.393700      1.938960      3.737022
  Mo     -4.099986      3.421134      4.843133
  N      -4.802669      3.129409      6.671115
  C      -3.872197      3.156698      7.793267
  C      -2.689463      2.252309      7.466150
  N      -2.168759      2.583066      6.119632
  C      -1.667242      1.399623      5.383362
  C      -2.014066      1.486438      3.901667
  C      -1.221175      3.727421      6.146180
  C      -1.522291      4.688646      4.990243
  N      -2.942317      5.014899      5.002039
  H      -1.315046      2.164552      3.374473
  H      -1.872420      0.487670      3.452121
  H      -0.579890      1.266302      5.532168
  H      -2.178323      0.520137      5.797088
  H      -0.909101      5.601182      5.095890
  H      -1.234122      4.227719      4.031416
  H      -1.380927      4.269254      7.089640
  H      -0.175676      3.367835      6.131949
  H      -4.354971      2.789271      8.717168
  H      -3.517831      4.185847      8.004380
  H      -3.053583      1.216962      7.434215
  H      -1.898614      2.319158      8.235586
  C      -4.140135      1.269579      2.675556
  C      -4.744861     -0.065370      3.121475
  C      -5.635491     -0.708935      2.039070
  C      -4.914424     -0.972852      0.748208
  N      -5.133108     -0.120598     -0.253528
  C      -4.443594     -0.320249     -1.405045
  N      -3.562170     -1.266941     -1.671246
  C      -3.331752     -2.165382     -0.664649
  C      -2.408450     -3.217958     -0.876813
  C      -2.161930     -4.139307      0.122448
  C      -2.829537     -4.047254      1.364861
  C      -3.734172     -3.029596      1.598847
  C      -4.003416     -2.064457      0.595490
  C      -3.305558      6.310900      5.571667
  C      -3.466296      7.427020      4.530931
  C      -4.711425      7.248575      3.663007
  C      -6.015152      7.480603      4.382113
  N      -5.985244      8.072047      5.574724
  C      -7.168166      8.265899      6.210175
  N      -8.377111      7.940942      5.792496
  C      -8.440664      7.344814      4.560412
  C      -9.704017      6.975074      4.038937
  C      -9.790442      6.368320      2.801653
  C      -8.625231      6.103842      2.047262
  C      -7.379385      6.451215      2.533375
  C      -7.259243      7.082653      3.797477
  C      -6.227925      3.176538      6.997435
  C      -6.806688      4.599169      7.017794
  C      -8.324380      4.653108      7.173381
  C      -9.130435      4.165070      5.995896
  N      -8.500347      3.761085      4.897243
  C      -9.254286      3.296181      3.866518
  N     -10.565228      3.176321      3.815816
  C     -11.246386      3.616218      4.919555
  C     -12.660565      3.557595      4.924836
  C     -13.370290      4.012027      6.020051
  C     -12.696145      4.536223      7.145274
  C     -11.315268      4.598748      7.168064
  C     -10.561177      4.139688      6.059953
  H      -3.475791      1.104771      1.806565
  H      -4.946095      1.938221      2.341097
  H      -5.358701      0.113296      4.019027
  H      -3.939890     -0.758459      3.417088
  H      -6.060873     -1.644760      2.433533
  H      -6.470694     -0.030381      1.813388
  H      -4.647602      0.402735     -2.201931
  H      -1.910028     -3.273343     -1.845660
  H      -1.449868     -4.948987     -0.047105
  H      -2.629363     -4.787051      2.141590
  H      -4.248623     -2.968824      2.558433
  H      -4.241825      6.208536      6.141088
  H      -2.530959      6.610630      6.302688
  H      -2.576306      7.440031      3.881888
  H      -3.510329      8.394965      5.052002
  H      -4.675435      7.937873      2.800177
  H      -4.725080      6.231112      3.237840
  H      -7.099890      8.746407      7.192170
  H     -10.589097      7.176393      4.643876
  H     -10.763685      6.073421      2.406430
  H      -8.713187      5.610332      1.078034
  H      -6.485047      6.227708      1.952916
  H      -6.393935      2.695902      7.981247
  H      -6.780656      2.586081      6.254034
  H      -6.344798      5.173103      7.836801
  H      -6.518913      5.091793      6.079485
  H      -8.642635      4.086067      8.066713
  H      -8.630301      5.695999      7.366426
  H      -8.691097      2.979571      2.982567
  H     -13.159819      3.152504      4.043457
  H     -14.460930      3.969433      6.018203
  H     -13.271499      4.894925      8.000252
  H     -10.803578      5.011361      8.037777
  N      -5.561872      3.944685      3.967983
  H      -6.582771      4.063238      4.094010
97
Coordinates from ORCA-job orca E -6203.746886597539
  N      -3.412596      1.926869      3.720579
  Mo     -4.109976      3.417617      4.820172
  N      -4.808005      3.135191      6.651113
  C      -3.873675      3.176669      7.769303
  C      -2.693231      2.265772      7.450878
  N      -2.178429      2.576274      6.097108
  C      -1.692322      1.381209      5.370234
  C      -2.039078      1.458011      3.888494
  C      -1.220275      3.711576      6.104649
  C      -1.522919      4.664192      4.942431
  N      -2.939529      5.004743      4.963736
  H      -1.331004      2.119250      3.351587
  H      -1.912065      0.451957      3.450820
  H      -0.606341      1.236074      5.518621
  H      -2.212840      0.511660      5.793149
  H      -0.899606      5.571382      5.033411
  H      -1.248145      4.191590      3.985382
  H      -1.365265      4.264701      7.043990
  H      -0.178358      3.342144      6.084512
  H      -4.354038      2.824212      8.700269
  H      -3.517090      4.208526      7.963214
  H      -3.058111      1.230234      7.438007
  H      -1.898709      2.344176      8.215236
  C      -4.157050      1.270224      2.648225
  C      -4.781078     -0.056605      3.089590
  C      -5.653191     -0.706022      1.992545
  C      -4.897036     -0.982638      0.724980
  N      -5.088408     -0.139404     -0.290687
  C      -4.364677     -0.348070     -1.419516
  N      -3.473568     -1.294895     -1.650012
  C      -3.268349     -2.181538     -0.628491
  C      -2.334314     -3.231478     -0.803609
  C      -2.114454     -4.141661      0.212094
  C      -2.819797     -4.041370      1.433088
  C      -3.735920     -3.025776      1.630941
  C      -3.977463     -2.072053      0.610126
  C      -3.284235      6.307007      5.533305
  C      -3.454309      7.420867      4.491757
  C      -4.722110      7.254691      3.654601
  C      -6.004911      7.499728      4.407137
  N      -5.939456      8.086650      5.600476
  C      -7.103994      8.283935      6.268201
  N      -8.325228      7.962297      5.884215
  C      -8.425723      7.374763      4.650751
  C      -9.704351      7.012729      4.161976
  C      -9.828444      6.422851      2.919756
  C      -8.686160      6.166966      2.128417
  C      -7.425667      6.502983      2.584193
  C      -7.267078      7.116297      3.852562
  C      -6.232521      3.170677      6.980433
  C      -6.819656      4.589172      7.010432
  C      -8.338006      4.633540      7.163566
  C      -9.140004      4.151790      5.980934
  N      -8.506687      3.760081      4.879243
  C      -9.257203      3.305831      3.841733
  N     -10.567973      3.183897      3.786356
  C     -11.252552      3.610971      4.893115
  C     -12.666586      3.551542      4.893387
  C     -13.380538      3.996167      5.990257
  C     -12.710245      4.510300      7.122252
  C     -11.329231      4.572554      7.150205
  C     -10.571038      4.123398      6.040920
  H      -3.483687      1.094398      1.788785
  H      -4.949784      1.949140      2.303243
  H      -5.410166      0.131686      3.974343
  H      -3.989563     -0.757206      3.401084
  H      -6.087440     -1.637248      2.388473
  H      -6.482914     -0.029230      1.744213
  H      -4.545890      0.366800     -2.229204
  H      -1.807216     -3.294405     -1.756685
  H      -1.395178     -4.950559      0.071544
  H      -2.638432     -4.773082      2.222083
  H      -4.278639     -2.959492      2.574343
  H      -4.211359      6.217282      6.119085
  H      -2.494078      6.603914      6.248334
  H      -2.577908      7.421158      3.824318
  H      -3.476577      8.390924      5.010647
  H      -4.699936      7.942364      2.790273
  H      -4.758046      6.236476      3.232852
  H      -7.007216      8.763988      7.248007
  H     -10.570944      7.208748      4.794796
  H     -10.813627      6.136859      2.548265
  H      -8.803111      5.689370      1.154324
  H      -6.549525      6.285229      1.974233
  H      -6.392493      2.682539      7.961686
  H      -6.782658      2.581053      6.234525
  H      -6.363621      5.159611      7.835147
  H      -6.532721      5.091487      6.076775
  H      -8.655453      4.058659      8.052384
  H      -8.649198      5.673489      7.365385
  H      -8.690932      2.999154      2.956120
  H     -13.162775      3.154831      4.006427
  H     -14.471145      3.953815      5.983923
  H     -13.288374      4.861367      7.978529
  H     -10.820661      4.977887      8.025211
  N      -5.571435      3.943369      3.948856
  H      -6.592115      4.065532      4.076044
97
Coordinates from ORCA-job orca E -6203.746991680679
  N      -3.420926      1.948056      3.674809
  Mo     -4.116487      3.424812      4.795192
  N      -4.810845      3.117492      6.623584
  C      -3.874419      3.142641      7.740827
  C      -2.694306      2.236904      7.406748
  N      -2.181597      2.567756      6.057016
  C      -1.695006      1.383375      5.313022
  C      -2.045955      1.479267      3.833063
  C      -1.224654      3.704093      6.079385
  C      -1.529876      4.672535      4.930849
  N      -2.946948      5.010983      4.960396
  H      -1.340545      2.148672      3.303044
  H      -1.918584      0.478645      3.382580
  H      -0.608523      1.238286      5.457238
  H      -2.213097      0.507185      5.724953
  H      -0.907464      5.579243      5.033869
  H      -1.256624      4.214242      3.966331
  H      -1.370258      4.243797      7.026342
  H      -0.182230      3.336318      6.053476
  H      -4.352963      2.775645      8.667265
  H      -3.518281      4.171642      7.950218
  H      -3.059036      1.201634      7.378406
  H      -1.898721      2.303838      8.171119
  C      -4.173775      1.284851      2.612642
  C      -4.789848     -0.040126      3.069111
  C      -5.649422     -0.715085      1.977909
  C      -4.886487     -1.012991      0.719227
  N      -5.083175     -0.196986     -0.316821
  C      -4.353456     -0.425438     -1.438110
  N      -3.448824     -1.365734     -1.641849
  C      -3.239207     -2.226777     -0.599090
  C      -2.292931     -3.270121     -0.745664
  C      -2.070255     -4.156590      0.290317
  C      -2.784678     -4.038264      1.504100
  C      -3.711685     -3.027581      1.674628
  C      -3.956514     -2.097081      0.632716
  C      -3.290661      6.301886      5.554242
  C      -3.462230      7.434453      4.533293
  C      -4.726779      7.278929      3.689118
  C      -6.013468      7.506408      4.439788
  N      -5.955631      8.070170      5.644444
  C      -7.124096      8.254680      6.308760
  N      -8.342851      7.941154      5.911267
  C      -8.435845      7.378221      4.665868
  C      -9.711775      7.028590      4.161363
  C      -9.828515      6.462796      2.907518
  C      -8.681252      6.219470      2.119147
  C      -7.423442      6.545568      2.589077
  C      -7.272422      7.134252      3.869985
  C      -6.234680      3.154244      6.956404
  C      -6.816429      4.574807      7.006518
  C      -8.334019      4.622505      7.168002
  C      -9.143324      4.161458      5.982035
  N      -8.516391      3.781793      4.872737
  C      -9.273131      3.343892      3.832722
  N     -10.584438      3.228140      3.781161
  C     -11.262537      3.641525      4.897176
  C     -12.676734      3.586115      4.903636
  C     -13.383828      4.016164      6.010658
  C     -12.706533      4.511514      7.146870
  C     -11.325332      4.569784      7.168672
  C     -10.574091      4.135948      6.048612
  H      -3.507471      1.105690      1.748503
  H      -4.971669      1.959843      2.271471
  H      -5.425513      0.156188      3.947339
  H      -3.992564     -0.727460      3.396651
  H      -6.080898     -1.641221      2.388238
  H      -6.481490     -0.048469      1.710289
  H      -4.541881      0.264622     -2.267309
  H      -1.759631     -3.348094     -1.694169
  H      -1.341807     -4.960703      0.171728
  H      -2.603150     -4.752763      2.308761
  H      -4.262820     -2.947636      2.612161
  H      -4.217748      6.200659      6.138226
  H      -2.500819      6.585263      6.275055
  H      -2.584703      7.450260      3.867266
  H      -3.488343      8.394687      5.070040
  H      -4.703948      7.981305      2.836670
  H      -4.757278      6.268382      3.248976
  H      -7.033306      8.715342      7.298548
  H     -10.582541      7.214356      4.791775
  H     -10.811690      6.184808      2.524773
  H      -8.792578      5.760261      1.135688
  H      -6.542963      6.339560      1.980700
  H      -6.395042      2.654042      7.931561
  H      -6.788527      2.576509      6.203808
  H      -6.353714      5.133316      7.835764
  H      -6.532722      5.087266      6.077349
  H      -8.648910      4.035424      8.049707
  H      -8.640478      5.660243      7.386867
  H      -8.711865      3.048781      2.939834
  H     -13.178445      3.203362      4.013733
  H     -14.474530      3.976202      6.009538
  H     -13.279423      4.851207      8.011223
  H     -10.811108      4.960120      8.047136
  N      -5.579260      3.962654      3.932533
  H      -6.598772      4.086725      4.066362
97
Coordinates from ORCA-job orca E -6203.747074210184
  N      -3.437455      1.964661      3.628169
  Mo     -4.127190      3.429337      4.767880
  N      -4.815722      3.099436      6.594417
  C      -3.875937      3.111286      7.709259
  C      -2.697545      2.208538      7.361334
  N      -2.188814      2.554303      6.013932
  C      -1.706860      1.377746      5.254650
  C      -2.062612      1.491685      3.776974
  C      -1.230058      3.688874      6.046174
  C      -1.538197      4.671111      4.910136
  N      -2.954552      5.011817      4.950108
  H      -1.357996      2.165921      3.252380
  H      -1.938527      0.495866      3.314960
  H      -0.620240      1.228691      5.393955
  H      -2.225730      0.497773      5.657396
  H      -0.913678      5.575455      5.021028
  H      -1.270318      4.223659      3.939108
  H      -1.371993      4.217652      6.999785
  H      -0.188253      3.319933      6.012393
  H      -4.352095      2.733820      8.632740
  H      -3.518779      4.137501      7.929635
  H      -3.062790      1.173816      7.322537
  H      -1.899651      2.266565      8.124019
  C      -4.198577      1.301715      2.571666
  C      -4.815881     -0.019124      3.037510
  C      -5.652836     -0.717747      1.944153
  C      -4.868404     -1.036293      0.703967
  N      -5.056202     -0.246274     -0.353273
  C      -4.306844     -0.493149     -1.457603
  N      -3.388778     -1.427538     -1.625097
  C      -3.189038     -2.263892     -0.560128
  C      -2.230882     -3.301120     -0.667843
  C      -2.018395     -4.163632      0.390258
  C      -2.755069     -4.026544      1.588456
  C      -3.693459     -3.020858      1.721354
  C      -3.928489     -2.114321      0.656149
  C      -3.292520      6.294782      5.563347
  C      -3.465007      7.441392      4.557997
  C      -4.730515      7.297766      3.713420
  C      -6.016169      7.521132      4.466501
  N      -5.956532      8.071815      5.677016
  C      -7.124149      8.252913      6.343669
  N      -8.343815      7.947342      5.943315
  C      -8.438769      7.398083      4.691900
  C      -9.715827      7.057585      4.184157
  C      -9.834572      6.503638      2.925187
  C      -8.688237      6.263726      2.134385
  C      -7.429490      6.581715      2.607049
  C      -7.276387      7.158173      3.893280
  C      -6.238368      3.134545      6.932561
  C      -6.817043      4.555541      7.004900
  C      -8.333773      4.603764      7.174920
  C      -9.149549      4.162751      5.985788
  N      -8.528324      3.797479      4.868573
  C      -9.290789      3.378650      3.824861
  N     -10.602659      3.268691      3.776478
  C     -11.274867      3.666853      4.901640
  C     -12.689209      3.616001      4.913219
  C     -13.390097      4.030652      6.029928
  C     -12.706413      4.505812      7.170984
  C     -11.325013      4.559514      7.187747
  C     -10.580054      4.141039      6.057724
  H      -3.536782      1.117701      1.705191
  H      -4.996203      1.978279      2.232511
  H      -5.466291      0.186999      3.902538
  H      -4.018391     -0.694569      3.389428
  H      -6.087399     -1.638022      2.364160
  H      -6.483097     -0.060599      1.648477
  H      -4.489443      0.174903     -2.305888
  H      -1.680422     -3.394219     -1.605107
  H      -1.280525     -4.963022      0.301758
  H      -2.582257     -4.722798      2.410790
  H      -4.262070     -2.926102      2.647055
  H      -4.218091      6.187941      6.148972
  H      -2.499605      6.566193      6.285367
  H      -2.589037      7.464970      3.890190
  H      -3.488661      8.394604      5.107237
  H      -4.706710      8.008414      2.867861
  H      -4.763464      6.291756      3.262976
  H      -7.031688      8.702695      7.338313
  H     -10.586044      7.240967      4.816029
  H     -10.818679      6.231966      2.540338
  H      -8.801217      5.814045      1.146709
  H      -6.549598      6.379364      1.996735
  H      -6.396819      2.620976      7.901032
  H      -6.795844      2.568795      6.173618
  H      -6.348638      5.101866      7.839015
  H      -6.537558      5.079744      6.081078
  H      -8.645271      4.003418      8.048857
  H      -8.637044      5.638538      7.411412
  H      -8.733871      3.094433      2.925757
  H     -13.196002      3.248829      4.019646
  H     -14.480918      3.994003      6.032896
  H     -13.274521      4.833559      8.043064
  H     -10.805661      4.934020      8.070078
  N      -5.591822      3.980488      3.916013
  H      -6.609999      4.106175      4.057523
97
Coordinates from ORCA-job orca E -6203.747151557648
  N      -3.459136      1.975381      3.583346
  Mo     -4.140400      3.431079      4.738989
  N      -4.822377      3.083895      6.564475
  C      -3.878533      3.087847      7.676049
  C      -2.703311      2.184665      7.318761
  N      -2.199475      2.537625      5.971548
  C      -1.727026      1.364758      5.200891
  C      -2.086381      1.493649      3.725280
  C      -1.235674      3.667727      6.007398
  C      -1.546896      4.660989      4.881777
  N      -2.961485      5.007704      4.933903
  H      -1.379804      2.168344      3.204191
  H      -1.969086      0.501102      3.254739
  H      -0.640940      1.207418      5.335925
  H      -2.250696      0.484643      5.597048
  H      -0.917641      5.561529      4.996161
  H      -1.287620      4.220534      3.905380
  H      -1.369555      4.189125      6.966214
  H      -0.195703      3.294665      5.964024
  H      -4.352378      2.706655      8.599148
  H      -3.518405      4.111998      7.900165
  H      -3.069919      1.150584      7.276378
  H      -1.902343      2.237832      8.078519
  C      -4.227666      1.318645      2.528101
  C      -4.853989      0.003141      2.996997
  C      -5.661629     -0.714910      1.894859
  C      -4.845433     -1.051820      0.680487
  N      -5.015552     -0.287099     -0.397829
  C      -4.237620     -0.549845     -1.478387
  N      -3.306110     -1.477411     -1.603534
  C      -3.124487     -2.289179     -0.516209
  C      -2.154113     -3.318748     -0.578374
  C      -1.959071     -4.156542      0.502610
  C      -2.726016     -4.001556      1.679372
  C      -3.676887     -3.002870      1.767926
  C      -3.894814     -2.121252      0.678384
  C      -3.290279      6.284845      5.563562
  C      -3.465902      7.442476      4.571168
  C      -4.735496      7.308920      3.731354
  C      -6.017445      7.525603      4.492461
  N      -5.951211      8.059207      5.710207
  C      -7.115161      8.232448      6.385309
  N      -8.337072      7.933845      5.986909
  C      -8.438919      7.401992      4.728453
  C      -9.718924      7.069962      4.222582
  C      -9.844838      6.533410      2.956675
  C      -8.702977      6.303021      2.156740
  C      -7.441526      6.612782      2.627454
  C      -7.280990      7.171512      3.920661
  C      -6.243285      3.118458      6.908921
  C      -6.817382      4.540148      7.000158
  C      -8.332974      4.590838      7.178961
  C      -9.156387      4.164919      5.989602
  N      -8.542042      3.804874      4.866927
  C      -9.311658      3.399455      3.823086
  N     -10.624431      3.298051      3.779286
  C     -11.289375      3.690950      4.910573
  C     -12.703938      3.648251      4.928094
  C     -13.397322      4.057204      6.051485
  C     -12.705741      4.518384      7.193590
  C     -11.324009      4.564102      7.204520
  C     -10.586626      4.151047      6.067562
  H      -3.568006      1.129148      1.661213
  H      -5.020283      2.001548      2.189699
  H      -5.524417      0.219135      3.844103
  H      -4.061736     -0.662904      3.377592
  H      -6.104075     -1.629485      2.319114
  H      -6.485903     -0.065977      1.565973
  H      -4.406451      0.098019     -2.345101
  H      -1.579825     -3.426011     -1.499692
  H      -1.211298     -4.949874      0.449346
  H      -2.566768     -4.678417      2.520343
  H      -4.268571     -2.893792      2.677442
  H      -4.212629      6.175447      6.154091
  H      -2.491638      6.546077      6.282962
  H      -2.593441      7.471491      3.899107
  H      -3.485154      8.389909      5.130464
  H      -4.715056      8.027818      2.892712
  H      -4.771300      6.307276      3.271243
  H      -7.017133      8.668542      7.385488
  H     -10.585815      7.246812      4.860821
  H     -10.831203      6.268090      2.573272
  H      -8.821503      5.867052      1.163530
  H      -6.565175      6.418389      2.009817
  H      -6.399170      2.593829      7.871831
  H      -6.805363      2.563557      6.145524
  H      -6.343007      5.076172      7.837512
  H      -6.541819      5.073621      6.080420
  H      -8.641379      3.981603      8.047882
  H      -8.631782      5.623806      7.428787
  H      -8.760176      3.118202      2.919878
  H     -13.216988      3.291820      4.033696
  H     -14.488329      4.026924      6.058947
  H     -13.267944      4.841656      8.071119
  H     -10.798459      4.927765      8.087749
  N      -5.606549      3.996254      3.898813
  H      -6.623211      4.123823      4.048010
97
Coordinates from ORCA-job orca E -6203.747229505206
  N      -3.466230      1.995520      3.542287
  Mo     -4.143879      3.442044      4.710300
  N      -4.820698      3.080365      6.534656
  C      -3.874220      3.081439      7.644049
  C      -2.700573      2.178350      7.281622
  N      -2.200284      2.536044      5.934610
  C      -1.734984      1.366158      5.155580
  C      -2.095575      1.506500      3.681282
  C      -1.233416      3.663432      5.972645
  C      -1.548684      4.664552      4.855027
  N      -2.961852      5.015142      4.916922
  H      -1.386683      2.181631      3.163907
  H      -1.983139      0.516951      3.203458
  H      -0.649508      1.202145      5.287891
  H      -2.262740      0.486174      5.546530
  H      -0.915891      5.562546      4.970039
  H      -1.297062      4.228253      3.874853
  H      -1.360686      4.179254      6.935404
  H      -0.194656      3.288087      5.921242
  H      -4.346425      2.699567      8.567651
  H      -3.512191      4.104879      7.868042
  H      -3.067321      1.144363      7.237668
  H      -1.897615      2.229536      8.039383
  C      -4.239431      1.347490      2.484972
  C      -4.882638      0.039281      2.952413
  C      -5.668184     -0.686153      1.839773
  C      -4.821300     -1.053591      0.655585
  N      -4.952695     -0.308000     -0.441308
  C      -4.147979     -0.599580     -1.494480
  N      -3.224872     -1.540307     -1.576575
  C      -3.082508     -2.332719     -0.469338
  C      -2.123999     -3.375090     -0.485628
  C      -1.968078     -4.193755      0.616043
  C      -2.763806     -4.006242      1.768876
  C      -3.704425     -2.994988      1.812512
  C      -3.882696     -2.132437      0.700560
  C      -3.285276      6.284503      5.565108
  C      -3.465248      7.453973      4.587423
  C      -4.739299      7.330124      3.752914
  C      -6.017105      7.540536      4.522929
  N      -5.943431      8.062624      5.745185
  C      -7.103353      8.230730      6.428584
  N      -8.327846      7.937502      6.034136
  C      -8.437354      7.417377      4.771412
  C      -9.720695      7.091685      4.269814
  C      -9.854526      6.567403      2.999595
  C      -8.717493      6.343052      2.191116
  C      -7.452917      6.646816      2.657490
  C      -7.284261      7.193292      3.954920
  C      -6.240581      3.104468      6.883124
  C      -6.819437      4.522542      6.994880
  C      -8.334633      4.565602      7.178340
  C      -9.159887      4.153512      5.985393
  N      -8.547382      3.811610      4.856053
  C      -9.318746      3.419359      3.808451
  N     -10.631453      3.315519      3.766515
  C     -11.294473      3.689859      4.905148
  C     -12.708878      3.643008      4.925787
  C     -13.400392      4.033293      6.056956
  C     -12.706990      4.479366      7.203954
  C     -11.325369      4.528880      7.211837
  C     -10.589852      4.134624      6.066956
  H      -3.579842      1.150764      1.619775
  H      -5.022959      2.039966      2.144764
  H      -5.569847      0.266343      3.783079
  H      -4.101325     -0.625045      3.357047
  H      -6.134107     -1.588324      2.265655
  H      -6.474446     -0.033234      1.476046
  H      -4.284338      0.034900     -2.376704
  H      -1.526818     -3.507281     -1.389010
  H      -1.229421     -4.997108      0.597765
  H      -2.635188     -4.668024      2.626937
  H      -4.318480     -2.861046      2.703662
  H      -4.204196      6.169156      6.159927
  H      -2.481794      6.536582      6.282348
  H      -2.596000      7.489717      3.911484
  H      -3.481117      8.394914      5.157684
  H      -4.722284      8.056749      2.920887
  H      -4.778284      6.332690      3.284074
  H      -6.999160      8.657865      7.432008
  H     -10.583809      7.264068      4.914418
  H     -10.843434      6.307057      2.619309
  H      -8.842009      5.916016      1.194781
  H      -6.580348      6.456790      2.032966
  H      -6.391842      2.565915      7.839111
  H      -6.802544      2.558142      6.113589
  H      -6.345117      5.049429      7.838081
  H      -6.548292      5.069274      6.081537
  H      -8.638648      3.943073      8.039413
  H      -8.636180      5.593958      7.443682
  H      -8.768921      3.153419      2.899634
  H     -13.223406      3.298650      4.027504
  H     -14.491289      3.999997      6.066765
  H     -13.267684      4.787756      8.087784
  H     -10.798569      4.880909      8.099011
  N      -5.612227      4.017354      3.881212
  H      -6.627911      4.144841      4.036021
97
Coordinates from ORCA-job orca E -6203.747321507201
  N      -3.457830      2.029417      3.506081
  Mo     -4.136346      3.464445      4.684899
  N      -4.807012      3.089317      6.508412
  C      -3.858141      3.096068      7.615693
  C      -2.684281      2.193284      7.253279
  N      -2.188522      2.550835      5.905045
  C      -1.731593      1.381752      5.120583
  C      -2.090691      1.530789      3.646847
  C      -1.219731      3.676602      5.940909
  C      -1.542977      4.683722      4.830672
  N      -2.954889      5.036392      4.902737
  H      -1.377450      2.204544      3.133472
  H      -1.983601      0.543925      3.162713
  H      -0.647205      1.209043      5.251486
  H      -2.265567      0.503910      5.507859
  H      -0.907485      5.580184      4.942565
  H      -1.300370      4.249261      3.847565
  H      -1.337910      4.188155      6.907167
  H      -0.182030      3.300082      5.879158
  H      -4.328394      2.719356      8.542189
  H      -3.495243      4.120749      7.831896
  H      -3.048691      1.158267      7.213381
  H      -1.879396      2.248430      8.008665
  C      -4.232507      1.402603      2.437128
  C      -4.915672      0.108299      2.888900
  C      -5.678191     -0.603316      1.752390
  C      -4.790505     -1.019976      0.615222
  N      -4.840439     -0.286168     -0.496482
  C      -4.000190     -0.624935     -1.506696
  N      -3.117682     -1.606973     -1.535379
  C      -3.058751     -2.387117     -0.412234
  C      -2.148041     -3.470939     -0.371764
  C      -2.074897     -4.276587      0.747712
  C      -2.909085     -4.034256      1.862953
  C      -3.805753     -2.983130      1.850666
  C      -3.899137     -2.133328      0.718803
  C      -3.277377      6.296801      5.569437
  C      -3.465085      7.476621      4.605619
  C      -4.741989      7.356501      3.774671
  C      -6.018098      7.554103      4.551842
  N      -5.940986      8.066174      5.778169
  C      -7.098582      8.223296      6.468418
  N      -8.323686      7.928517      6.076653
  C      -8.436661      7.417814      4.810310
  C      -9.721067      7.090389      4.312334
  C      -9.858456      6.575643      3.038465
  C      -8.724209      6.362541      2.223200
  C      -7.458591      6.667986      2.686071
  C      -7.286183      7.205380      3.986938
  C      -6.225607      3.092927      6.860519
  C      -6.817663      4.503262      6.993035
  C      -8.332730      4.529813      7.178452
  C      -9.155539      4.124255      5.981639
  N      -8.541185      3.802176      4.847407
  C      -9.310534      3.415770      3.796073
  N     -10.622505      3.300680      3.754747
  C     -11.287346      3.654749      4.898628
  C     -12.701258      3.594280      4.920582
  C     -13.394872      3.963561      6.057515
  C     -12.703952      4.401572      7.209118
  C     -11.322822      4.464254      7.215699
  C     -10.585116      4.091207      6.065029
  H      -3.568339      1.194732      1.578189
  H      -4.994275      2.116287      2.091552
  H      -5.624161      0.351889      3.696880
  H      -4.160967     -0.568240      3.320893
  H      -6.196950     -1.481532      2.167558
  H      -6.441694      0.073266      1.342742
  H      -4.067215      0.005367     -2.399901
  H      -1.519422     -3.644042     -1.246482
  H      -1.372854     -5.111919      0.772379
  H      -2.844866     -4.685101      2.736485
  H      -4.449663     -2.807684      2.712972
  H      -4.192483      6.172407      6.168380
  H      -2.469914      6.543652      6.284055
  H      -2.597781      7.521805      3.927858
  H      -3.482654      8.411207      5.186104
  H      -4.730407      8.090785      2.949354
  H      -4.778622      6.362872      3.297719
  H      -6.991437      8.642059      7.474990
  H     -10.582015      7.254518      4.962044
  H     -10.847996      6.314549      2.660305
  H      -8.851117      5.941859      1.224443
  H      -6.588535      6.485016      2.055883
  H      -6.368634      2.538656      7.808788
  H      -6.784022      2.552657      6.084353
  H      -6.348394      5.023562      7.843161
  H      -6.552600      5.065402      6.087138
  H      -8.629922      3.893477      8.031884
  H      -8.643590      5.551978      7.457340
  H      -8.759695      3.166149      2.883374
  H     -13.213897      3.256827      4.018565
  H     -14.485403      3.920066      6.068193
  H     -13.266177      4.692907      8.097746
  H     -10.798403      4.810228      8.106654
  N      -5.609058      4.046143      3.869129
  H      -6.624172      4.169549      4.028924
97
Coordinates from ORCA-job orca E -6203.747388849662
  N      -3.449397      2.060105      3.469427
  Mo     -4.131316      3.483672      4.659378
  N      -4.797525      3.094113      6.481509
  C      -3.846812      3.100035      7.587261
  C      -2.671430      2.200964      7.220158
  N      -2.178958      2.565051      5.872576
  C      -1.724367      1.400397      5.080789
  C      -2.083239      1.558485      3.608178
  C      -1.211033      3.691463      5.910996
  C      -1.540810      4.705427      4.808786
  N      -2.952499      5.056341      4.888823
  H      -1.368765      2.234030      3.098599
  H      -1.977998      0.574379      3.117808
  H      -0.640213      1.224830      5.209832
  H      -2.259566      0.521176      5.463255
  H      -0.905299      5.601779      4.922397
  H      -1.302909      4.276605      3.821994
  H      -1.324329      4.196672      6.881183
  H      -0.173341      3.316362      5.841375
  H      -4.314991      2.720870      8.513754
  H      -3.485187      4.125004      7.804381
  H      -3.033234      1.165114      7.177555
  H      -1.865384      2.255621      7.974315
  C      -4.224719      1.440595      2.396574
  C      -4.922829      0.153673      2.846766
  C      -5.673787     -0.559721      1.703536
  C      -4.767322     -1.016477      0.596576
  N      -4.766129     -0.297360     -0.526100
  C      -3.908409     -0.674101     -1.508030
  N      -3.054229     -1.681332     -1.498905
  C      -3.046996     -2.445622     -0.363803
  C      -2.168950     -3.553927     -0.283822
  C      -2.149096     -4.345031      0.848196
  C      -3.005765     -4.063139      1.936946
  C      -3.871218     -2.987200      1.886018
  C      -3.909657     -2.151806      0.740376
  C      -3.274337      6.306547      5.575397
  C      -3.468241      7.500200      4.630042
  C      -4.748418      7.389341      3.802793
  C      -6.021569      7.571500      4.588852
  N      -5.940763      8.068737      5.820989
  C      -7.096015      8.213100      6.518088
  N      -8.321788      7.918406      6.128130
  C      -8.438530      7.423098      4.856102
  C      -9.723875      7.097008      4.359646
  C      -9.864960      6.598658      3.079760
  C      -8.733381      6.400695      2.256960
  C      -7.466850      6.705100      2.718234
  C      -7.290845      7.225940      4.025154
  C      -6.215365      3.081741      6.835672
  C      -6.817841      4.485658      6.986850
  C      -8.333008      4.498731      7.173306
  C      -9.153323      4.104339      5.971084
  N      -8.536854      3.802172      4.832498
  C      -9.303626      3.426007      3.775681
  N     -10.614885      3.303840      3.732403
  C     -11.282050      3.637205      4.881165
  C     -12.695600      3.568327      4.901752
  C     -13.391757      3.917387      6.043599
  C     -12.703704      4.342992      7.201500
  C     -11.322938      4.413531      7.209434
  C     -10.582684      4.061238      6.053860
  H      -3.558947      1.224993      1.541047
  H      -4.977970      2.161430      2.046891
  H      -5.640710      0.408098      3.643168
  H      -4.179435     -0.525579      3.293525
  H      -6.222401     -1.419161      2.119718
  H      -6.411869      0.126709      1.264782
  H      -3.932779     -0.054868     -2.410981
  H      -1.522769     -3.757535     -1.138973
  H      -1.472586     -5.199744      0.902974
  H      -2.983668     -4.702972      2.820720
  H      -4.533086     -2.781978      2.727834
  H      -4.186308      6.172142      6.176722
  H      -2.463746      6.544908      6.289369
  H      -2.603281      7.557316      3.950107
  H      -3.485923      8.425933      5.224587
  H      -4.742297      8.135662      2.988359
  H      -4.784388      6.402758      3.311691
  H      -6.985949      8.619842      7.529287
  H     -10.582438      7.248694      5.015441
  H     -10.855178      6.338787      2.702453
  H      -8.862877      5.992678      1.253341
  H      -6.598718      6.533196      2.082037
  H      -6.352679      2.514119      7.776926
  H      -6.770662      2.547289      6.053213
  H      -6.352267      4.998531      7.843575
  H      -6.557302      5.061719      6.088341
  H      -8.625379      3.848372      8.017833
  H      -8.651065      5.514531      7.466864
  H      -8.751249      3.194363      2.859055
  H     -13.205989      3.240861      3.994820
  H     -14.482007      3.867424      6.053277
  H     -13.267866      4.618423      8.093989
  H     -10.800925      4.750040      8.105401
  N      -5.607565      4.068853      3.853014
  H      -6.622446      4.189951      4.016698
97
Coordinates from ORCA-job orca E -6203.747441374418
  N      -3.427951      2.080716      3.455175
  Mo     -4.122955      3.495207      4.650382
  N      -4.788116      3.098981      6.472135
  C      -3.837218      3.104634      7.577741
  C      -2.656250      2.214118      7.206572
  N      -2.165213      2.586218      5.860253
  C      -1.702783      1.426898      5.065646
  C      -2.059323      1.586862      3.593215
  C      -1.204093      3.718311      5.901653
  C      -1.541232      4.735671      4.804818
  N      -2.955291      5.075509      4.886523
  H      -1.346892      2.266702      3.086062
  H      -1.949004      0.603597      3.101509
  H      -0.617891      1.256817      5.195634
  H      -2.233366      0.543576      5.445225
  H      -0.912212      5.636029      4.924475
  H      -1.299565      4.315098      3.815094
  H      -1.317232      4.217889      6.874723
  H      -0.164415      3.349695      5.827354
  H      -4.303213      2.718377      8.502451
  H      -3.481636      4.130664      7.800552
  H      -3.012562      1.176584      7.158915
  H      -1.850724      2.269283      7.961229
  C      -4.198056      1.453556      2.382752
  C      -4.883488      0.162659      2.839559
  C      -5.649048     -0.551390      1.704759
  C      -4.754725     -1.032925      0.597644
  N      -4.737206     -0.317386     -0.527753
  C      -3.889806     -0.719357     -1.509406
  N      -3.057073     -1.744210     -1.494875
  C      -3.064893     -2.502710     -0.356586
  C      -2.208325     -3.627227     -0.271815
  C      -2.208220     -4.416196      0.862220
  C      -3.063473     -4.115857      1.947031
  C      -3.906051     -3.021725      1.891950
  C      -3.922712     -2.187995      0.744959
  C      -3.283654      6.318182      5.583807
  C      -3.481438      7.522833      4.653756
  C      -4.763175      7.420712      3.827510
  C      -6.035162      7.584312      4.619915
  N      -5.955461      8.066631      5.857962
  C      -7.111184      8.197653      6.557001
  N      -8.336033      7.902272      6.164406
  C      -8.451699      7.422972      4.886381
  C      -9.735674      7.098149      4.385685
  C      -9.875061      6.617592      3.098994
  C      -8.742682      6.436878      2.273184
  C      -7.477462      6.740494      2.738550
  C      -7.303485      7.242113      4.052709
  C      -6.206170      3.077011      6.825679
  C      -6.817181      4.477249      6.981570
  C      -8.333057      4.481240      7.166523
  C      -9.150411      4.095678      5.959454
  N      -8.531275      3.802810      4.819907
  C      -9.294912      3.434703      3.758212
  N     -10.605713      3.311385      3.710765
  C     -11.276017      3.635321      4.860558
  C     -12.689616      3.566997      4.876434
  C     -13.389128      3.908656      6.018637
  C     -12.704379      4.325987      7.181396
  C     -11.323546      4.395274      7.194041
  C     -10.580030      4.051076      6.038267
  H      -3.531169      1.237993      1.528297
  H      -4.958399      2.165726      2.030320
  H      -5.591688      0.414508      3.645491
  H      -4.133556     -0.518551      3.272937
  H      -6.207002     -1.399704      2.131023
  H      -6.380820      0.142101      1.266623
  H      -3.903588     -0.108542     -2.418020
  H      -1.565102     -3.846120     -1.125392
  H      -1.549272     -5.284253      0.921095
  H      -3.058062     -4.755418      2.831377
  H      -4.567566     -2.802901      2.730575
  H      -4.195927      6.174426      6.181821
  H      -2.475133      6.551830      6.301789
  H      -2.617220      7.592989      3.973962
  H      -3.501517      8.440053      5.261379
  H      -4.762506      8.181119      3.026374
  H      -4.796181      6.443282      3.318734
  H      -7.002349      8.592044      7.573267
  H     -10.594341      7.235018      5.044457
  H     -10.864290      6.359105      2.718065
  H      -8.870873      6.045085      1.263018
  H      -6.608346      6.583212      2.100025
  H      -6.341107      2.506426      7.765490
  H      -6.757813      2.541415      6.041071
  H      -6.355519      4.988380      7.841549
  H      -6.558186      5.059370      6.086525
  H      -8.623472      3.821744      8.004572
  H      -8.656140      5.492427      7.469633
  H      -8.740197      3.211617      2.840623
  H     -13.197258      3.245931      3.965756
  H     -14.479398      3.859049      6.024858
  H     -13.271166      4.596297      8.073826
  H     -10.803988      4.725498      8.093766
  N      -5.602441      4.071861      3.843789
  H      -6.618224      4.190466      4.006961
97
Coordinates from ORCA-job orca E -6203.747450346603
  N      -3.445145      2.094021      3.415294
  Mo     -4.135198      3.494652      4.630779
  N      -4.795073      3.075706      6.449242
  C      -3.841083      3.066773      7.552208
  C      -2.661885      2.180498      7.166140
  N      -2.174697      2.568405      5.822910
  C      -1.715842      1.417985      5.013304
  C      -2.075979      1.597689      3.543790
  C      -1.211854      3.698581      5.875220
  C      -1.551424      4.731098      4.793306
  N      -2.965199      5.070529      4.884880
  H      -1.364549      2.283310      3.043792
  H      -1.967400      0.620403      3.040291
  H      -0.630912      1.244240      5.139297
  H      -2.247689      0.530948      5.382115
  H      -0.921702      5.629214      4.924481
  H      -1.312921      4.324996      3.796983
  H      -1.320801      4.185160      6.855285
  H      -0.172988      3.329523      5.791859
  H      -4.304481      2.667817      8.472833
  H      -3.485186      4.089377      7.788413
  H      -3.018684      1.143797      7.106791
  H      -1.854131      2.226008      7.919041
  C      -4.220244      1.467488      2.345565
  C      -4.900823      0.175747      2.806905
  C      -5.646632     -0.560600      1.673680
  C      -4.737336     -1.053153      0.584565
  N      -4.719944     -0.364110     -0.556702
  C      -3.860629     -0.778566     -1.522701
  N      -3.012704     -1.789680     -1.477120
  C      -3.021521     -2.523035     -0.321776
  C      -2.149874     -3.632812     -0.202976
  C      -2.148889     -4.395487      0.948889
  C      -3.018079     -4.082466      2.018447
  C      -3.875511     -3.002349      1.930156
  C      -3.894098     -2.195366      0.764169
  C      -3.289115      6.305984      5.595321
  C      -3.486921      7.519925      4.677259
  C      -4.767349      7.425207      3.848526
  C      -6.040582      7.582781      4.639675
  N      -5.961679      8.048771      5.883957
  C      -7.117794      8.174451      6.583123
  N      -8.342862      7.889441      6.184546
  C      -8.457953      7.426119      4.900419
  C      -9.742214      7.112868      4.393400
  C      -9.881120      6.645708      3.101552
  C      -8.748041      6.467954      2.276177
  C      -7.482809      6.761423      2.747231
  C      -7.309060      7.248996      4.066850
  C      -6.211915      3.058035      6.807592
  C      -6.814739      4.460269      6.979764
  C      -8.329512      4.469419      7.173111
  C      -9.154760      4.103850      5.965189
  N      -8.542411      3.815591      4.820930
  C      -9.313253      3.463620      3.758843
  N     -10.625154      3.351219      3.715182
  C     -11.288329      3.670468      4.870476
  C     -12.702288      3.612203      4.891904
  C     -13.394114      3.948117      6.040290
  C     -12.701300      4.349233      7.204084
  C     -11.320012      4.408507      7.211358
  C     -10.584289      4.069996      6.049034
  H      -3.555863      1.253751      1.488677
  H      -4.983780      2.178008      1.996609
  H      -5.619762      0.429652      3.602427
  H      -4.147557     -0.491771      3.256652
  H      -6.203341     -1.406163      2.106427
  H      -6.377909      0.120093      1.214558
  H      -3.877237     -0.192327     -2.447522
  H      -1.494872     -3.861493     -1.044898
  H      -1.477078     -5.251388      1.034962
  H      -3.012168     -4.701220      2.917273
  H      -4.546765     -2.771975      2.758079
  H      -4.201888      6.158174      6.192277
  H      -2.479763      6.530542      6.315274
  H      -2.623238      7.598033      3.997889
  H      -3.507283      8.430910      5.294076
  H      -4.766078      8.193607      3.054956
  H      -4.798830      6.452984      3.329322
  H      -7.009298      8.555709      7.604379
  H     -10.601904      7.248770      5.051032
  H     -10.870605      6.395123      2.716251
  H      -8.876110      6.087119      1.261721
  H      -6.613302      6.609543      2.108944
  H      -6.347290      2.479607      7.742354
  H      -6.769143      2.533432      6.019655
  H      -6.345266      4.960505      7.841776
  H      -6.558178      5.049320      6.088645
  H      -8.618145      3.799401      8.003355
  H      -8.645987      5.477820      7.491937
  H      -8.763611      3.242121      2.838054
  H     -13.216311      3.303223      3.980571
  H     -14.484706      3.906381      6.050802
  H     -13.262188      4.615076      8.101516
  H     -10.793835      4.725648      8.111979
  N      -5.615871      4.084284      3.834340
  H      -6.629789      4.205343      4.005222
97
Coordinates from ORCA-job orca E -6203.747463849655
  N      -3.421357      2.101349      3.440375
  Mo     -4.121138      3.500973      4.651235
  N      -4.780887      3.088888      6.471276
  C      -3.827633      3.091884      7.574811
  C      -2.644422      2.207948      7.195368
  N      -2.158451      2.588543      5.849577
  C      -1.696999      1.434115      5.047183
  C      -2.052217      1.606734      3.575646
  C      -1.199075      3.722027      5.894680
  C      -1.544407      4.750820      4.810668
  N      -2.959926      5.083200      4.900568
  H      -1.339628      2.291016      3.075312
  H      -1.940974      0.627559      3.076627
  H      -0.612462      1.260600      5.177340
  H      -2.230323      0.549135      5.418696
  H      -0.919382      5.652391      4.940292
  H      -1.303163      4.343932      3.815298
  H      -1.305348      4.210908      6.873890
  H      -0.159460      3.355864      5.808295
  H      -4.290067      2.697693      8.497909
  H      -3.475805      4.117477      7.803842
  H      -2.996572      1.169283      7.143372
  H      -1.837053      2.262258      7.948061
  C      -4.189574      1.483955      2.360493
  C      -4.885481      0.194062      2.804918
  C      -5.640453     -0.511968      1.658766
  C      -4.733393     -1.014534      0.572813
  N      -4.678914     -0.305963     -0.555299
  C      -3.821017     -0.730332     -1.517942
  N      -3.007093     -1.769447     -1.480530
  C      -3.054354     -2.522588     -0.338856
  C      -2.220859     -3.662296     -0.229474
  C      -2.258577     -4.444167      0.908825
  C      -3.129541     -4.120880      1.973874
  C      -3.950571     -3.012182      1.894509
  C      -3.929330     -2.185828      0.742426
  C      -3.293047      6.322633      5.598819
  C      -3.494151      7.527300      4.669337
  C      -4.770722      7.418598      3.836091
  C      -6.048735      7.573082      4.620575
  N      -5.977908      8.049329      5.861549
  C      -7.137661      8.173783      6.554905
  N      -8.359507      7.880074      6.152790
  C      -8.466410      7.405021      4.872150
  C      -9.746959      7.081263      4.362222
  C      -9.877469      6.600257      3.074479
  C      -8.739603      6.418486      2.256606
  C      -7.477919      6.723010      2.730185
  C      -7.312635      7.225451      4.045562
  C      -6.197777      3.066998      6.828568
  C      -6.807311      4.468129      6.988574
  C      -8.322486      4.471973      7.178591
  C      -9.143738      4.093532      5.971963
  N      -8.527919      3.796998      4.831660
  C      -9.295129      3.430470      3.771841
  N     -10.606436      3.310977      3.727137
  C     -11.273235      3.638968      4.877850
  C     -12.686882      3.573528      4.897538
  C     -13.382428      3.917399      6.041330
  C     -12.693685      4.333825      7.202110
  C     -11.312691      4.400493      7.211050
  C     -10.573226      4.054114      6.053445
  H      -3.519101      1.271401      1.508008
  H      -4.945423      2.201228      2.008945
  H      -5.602073      0.445696      3.603325
  H      -4.141738     -0.490366      3.244633
  H      -6.222034     -1.347901      2.077085
  H      -6.350444      0.192492      1.201952
  H      -3.806071     -0.126167     -2.431269
  H      -1.563299     -3.897517     -1.067579
  H      -1.615812     -5.322790      0.987564
  H      -3.153784     -4.754180      2.862165
  H      -4.623141     -2.773961      2.719104
  H      -4.208008      6.175027      6.192581
  H      -2.488318      6.558287      6.320465
  H      -2.628191      7.605568      3.992983
  H      -3.522740      8.443006      5.278753
  H      -4.771555      8.182836      3.038458
  H      -4.793182      6.443365      3.322065
  H      -7.035572      8.562903      7.573822
  H     -10.610569      7.220498      5.014184
  H     -10.863893      6.341159      2.687015
  H      -8.861090      6.025520      1.245937
  H      -6.604919      6.567941      2.097407
  H      -6.331566      2.495934      7.767979
  H      -6.752051      2.533765      6.044356
  H      -6.342240      4.976961      7.847936
  H      -6.551162      5.051582      6.093714
  H      -8.609289      3.805619      8.012422
  H      -8.644180      5.481033      7.490222
  H      -8.742940      3.203582      2.853990
  H     -13.197710      3.252682      3.988492
  H     -14.472816      3.870143      6.050439
  H     -13.257463      4.605657      8.095922
  H     -10.789749      4.729313      8.109362
  N      -5.603593      4.079695      3.851222
  H      -6.618345      4.196207      4.019285
97
Coordinates from ORCA-job orca E -6203.747473049259
  N      -3.426812      2.089689      3.446157
  Mo     -4.124902      3.494093      4.653152
  N      -4.787247      3.087380      6.473566
  C      -3.834756      3.089671      7.577736
  C      -2.652484      2.203941      7.199693
  N      -2.164806      2.582224      5.853748
  C      -1.702571      1.426189      5.054028
  C      -2.057547      1.595710      3.581952
  C      -1.203984      3.714528      5.898099
  C      -1.545867      4.740882      4.810832
  N      -2.961130      5.075215      4.898662
  H      -1.345071      2.278917      3.079984
  H      -1.946113      0.615119      3.085602
  H      -0.618089      1.253705      5.185289
  H      -2.235625      0.541661      5.427028
  H      -0.920029      5.642003      4.939912
  H      -1.303423      4.331926      3.816552
  H      -1.311839      4.206193      6.875740
  H      -0.164682      3.346715      5.814945
  H      -4.298032      2.695796      8.500665
  H      -3.482319      4.115127      7.807121
  H      -3.006452      1.165849      7.148165
  H      -1.845583      2.257478      7.952964
  C      -4.196159      1.464978      2.371470
  C      -4.881617      0.172402      2.823606
  C      -5.643581     -0.539969      1.685687
  C      -4.745498     -1.027871      0.585814
  N      -4.718525     -0.317492     -0.542022
  C      -3.868012     -0.727352     -1.517390
  N      -3.037121     -1.753370     -1.493140
  C      -3.055520     -2.508149     -0.351644
  C      -2.202215     -3.634311     -0.255791
  C      -2.210979     -4.417950      0.881879
  C      -3.071984     -4.110375      1.959614
  C      -3.912109     -3.015149      1.893487
  C      -3.920277     -2.186575      0.742526
  C      -3.291692      6.317462      5.593315
  C      -3.489995      7.520506      4.661075
  C      -4.768519      7.414079      3.830738
  C      -6.043923      7.575228      4.617679
  N      -5.968751      8.054115      5.857336
  C      -7.126356      8.182728      6.553435
  N      -8.349747      7.889098      6.155881
  C      -8.461087      7.412118      4.876417
  C      -9.743489      7.088451      4.371112
  C      -9.878686      6.606733      3.084243
  C      -8.743737      6.424475      2.262335
  C      -7.480225      6.728089      2.731629
  C      -7.310211      7.230823      4.046219
  C      -6.204771      3.070919      6.829447
  C      -6.811262      4.473826      6.984831
  C      -8.326574      4.481070      7.173854
  C      -9.147455      4.100454      5.967686
  N      -8.531105      3.800613      4.828552
  C      -9.297906      3.433130      3.768802
  N     -10.609344      3.315802      3.723078
  C     -11.276689      3.647291      4.872492
  C     -12.690476      3.584847      4.890769
  C     -13.386599      3.932934      6.032961
  C     -12.698324      4.350831      7.193473
  C     -11.317221      4.414616      7.203760
  C     -10.577159      4.063773      6.047845
  H      -3.527732      1.253506      1.517119
  H      -4.957691      2.176677      2.020763
  H      -5.591829      0.420826      3.628638
  H      -4.130335     -0.508138      3.256337
  H      -6.208449     -1.384218      2.110316
  H      -6.368655      0.156472      1.240669
  H      -3.875723     -0.122496     -2.430281
  H      -1.553065     -3.858027     -1.103558
  H      -1.553376     -5.286403      0.950132
  H      -3.073763     -4.745502      2.846992
  H      -4.577346     -2.789358      2.727451
  H      -4.206747      6.173473      6.187701
  H      -2.486453      6.552542      6.314494
  H      -2.625091      7.594046      3.982700
  H      -3.514168      8.438011      5.268075
  H      -4.768303      8.175886      3.030691
  H      -4.795930      6.437417      3.319796
  H      -7.020686      8.573319      7.571466
  H     -10.604722      7.228059      5.026105
  H     -10.866618      6.347767      2.700482
  H      -8.868944      6.030982      1.252369
  H      -6.609128      6.571593      2.096129
  H      -6.340901      2.503175      7.770627
  H      -6.759690      2.536304      6.046566
  H      -6.345434      4.984177      7.842894
  H      -6.553416      5.053795      6.088266
  H      -8.615206      3.817733      8.009502
  H      -8.646794      5.491544      7.482256
  H      -8.745167      3.203276      2.851914
  H     -13.200939      3.262912      3.981926
  H     -14.477083      3.887936      6.040987
  H     -13.262551      4.626078      8.085972
  H     -10.794553      4.744682      8.101747
  N      -5.604922      4.072499      3.848479
  H      -6.619966      4.190947      4.014344
97
Coordinates from ORCA-job orca E -6203.747475326670
  N      -3.428123      2.092124      3.441655
  Mo     -4.126410      3.493907      4.651719
  N      -4.787956      3.084154      6.471735
  C      -3.834910      3.085637      7.575418
  C      -2.652641      2.200597      7.195890
  N      -2.165902      2.580208      5.849982
  C      -1.704593      1.424919      5.048711
  C      -2.059141      1.597212      3.576875
  C      -1.204548      3.712072      5.894859
  C      -1.547394      4.740472      4.809825
  N      -2.962611      5.074595      4.899531
  H      -1.346265      2.280908      3.076193
  H      -1.948094      0.617377      3.078996
  H      -0.620336      1.251094      5.180098
  H      -2.238829      0.540393      5.420038
  H      -0.921574      5.641372      4.940397
  H      -1.305604      4.333623      3.814547
  H      -1.310678      4.202176      6.873462
  H      -0.165565      3.343909      5.809490
  H      -4.297551      2.690558      8.498154
  H      -3.482781      4.110979      7.805674
  H      -3.006322      1.162429      7.143780
  H      -1.845287      2.253769      7.948688
  C      -4.197478      1.469066      2.365954
  C      -4.884709      0.177101      2.817101
  C      -5.643432     -0.536600      1.677726
  C      -4.741519     -1.026819      0.582000
  N      -4.709746     -0.318432     -0.546990
  C      -3.855293     -0.730072     -1.518130
  N      -3.025205     -1.756580     -1.488989
  C      -3.048591     -2.509448     -0.346291
  C      -2.196311     -3.635897     -0.245242
  C      -2.210090     -4.417730      0.893591
  C      -3.075340     -4.107994      1.967317
  C      -3.914467     -3.012351      1.896150
  C      -3.917481     -2.185586      0.743932
  C      -3.292570      6.316807      5.594497
  C      -3.490257      7.520294      4.662614
  C      -4.768410      7.414255      3.831728
  C      -6.044274      7.575318      4.617941
  N      -5.969945      8.054309      5.857605
  C      -7.128025      8.183018      6.552921
  N      -8.351181      7.889558      6.154462
  C      -8.461618      7.412721      4.874864
  C      -9.743681      7.089335      4.368536
  C      -9.877985      6.607611      3.081549
  C      -8.742478      6.425312      2.260442
  C      -7.479322      6.728792      2.730732
  C      -7.310196      7.231326      4.045488
  C      -6.205212      3.068025      6.828426
  C      -6.810957      4.470962      6.985939
  C      -8.326042      4.478193      7.176624
  C      -9.148218      4.099536      5.970702
  N      -8.533030      3.800234      4.830757
  C      -9.301052      3.434433      3.771296
  N     -10.612629      3.318058      3.726601
  C     -11.278745      3.649064      4.876879
  C     -12.692564      3.587671      4.896341
  C     -13.387424      3.935292      6.039442
  C     -12.697819      4.351629      7.199734
  C     -11.316656      4.414305      7.208891
  C     -10.577877      4.063916      6.052013
  H      -3.528435      1.257333      1.512195
  H      -4.957918      2.181833      2.014951
  H      -5.596906      0.426264      3.620127
  H      -4.134534     -0.503071      3.252315
  H      -6.210329     -1.379659      2.102048
  H      -6.366480      0.159514      1.228884
  H      -3.859067     -0.126798     -2.432102
  H      -1.543916     -3.861389     -1.090049
  H      -1.553320     -5.286502      0.965886
  H      -3.081013     -4.741671      2.855706
  H      -4.582955     -2.784849      2.727044
  H      -4.207760      6.173177      6.188749
  H      -2.487293      6.551244      6.315849
  H      -2.625186      7.593858      3.984481
  H      -3.514387      8.437651      5.269828
  H      -4.767712      8.176282      3.031866
  H      -4.795653      6.437743      3.320513
  H      -7.023071      8.573976      7.570868
  H     -10.605359      7.229094      5.022839
  H     -10.865667      6.348842      2.697025
  H      -8.867005      6.031975      1.250320
  H      -6.607815      6.572380      2.095906
  H      -6.341010      2.499282      7.769065
  H      -6.760898      2.534642      6.045286
  H      -6.343992      4.980208      7.844011
  H      -6.553962      5.051730      6.089644
  H      -8.613752      3.813215      8.011331
  H      -8.645850      5.488049      7.487354
  H      -8.749226      3.204645      2.853861
  H     -13.204088      3.266957      3.987656
  H     -14.477938      3.891150      6.048351
  H     -13.261052      4.626523      8.092970
  H     -10.792905      4.743196      8.106690
  N      -5.606592      4.073288      3.848016
  H      -6.621642      4.191108      4.014364
97
Coordinates from ORCA-job orca E -6203.747476189700
  N      -3.427430      2.094969      3.438890
  Mo     -4.126840      3.494161      4.651574
  N      -4.787959      3.082456      6.471314
  C      -3.834537      3.083921      7.574686
  C      -2.652070      2.199591      7.194252
  N      -2.166129      2.579814      5.848212
  C      -1.705369      1.424837      5.046188
  C      -2.058651      1.599526      3.574321
  C      -1.204279      3.711359      5.893033
  C      -1.548329      4.741487      4.809963
  N      -2.963660      5.074797      4.901390
  H      -1.345305      2.283890      3.075250
  H      -1.947406      0.620409      3.075116
  H      -0.621460      1.249558      5.178523
  H      -2.241262      0.540558      5.415722
  H      -0.922977      5.642465      4.942142
  H      -1.306781      4.336776      3.813775
  H      -1.308399      4.200184      6.872482
  H      -0.165644      3.342831      5.805239
  H      -4.296572      2.687880      8.497340
  H      -3.482989      4.109345      7.805401
  H      -3.005354      1.161290      7.142012
  H      -1.844356      2.252855      7.946636
  C      -4.196734      1.472415      2.362848
  C      -4.884835      0.180741      2.813568
  C      -5.642486     -0.533273      1.673699
  C      -4.738736     -1.025195      0.580255
  N      -4.702927     -0.317128     -0.548775
  C      -3.846534     -0.730094     -1.517580
  N      -3.018095     -1.757896     -1.486218
  C      -3.045804     -2.510672     -0.343501
  C      -2.195822     -3.638634     -0.240286
  C      -2.213835     -4.420447      0.898475
  C      -3.081193     -4.109082      1.970052
  C      -3.918120     -3.011918      1.896767
  C      -3.916940     -2.185221      0.744489
  C      -3.293506      6.317355      5.595588
  C      -3.490862      7.520465      4.663097
  C      -4.768896      7.414008      3.832114
  C      -6.044882      7.575210      4.618043
  N      -5.970711      8.054735      5.857505
  C      -7.128774      8.183245      6.552866
  N      -8.351830      7.889120      6.154569
  C      -8.462071      7.411678      4.875181
  C      -9.744038      7.087577      4.369046
  C      -9.878236      6.605294      3.082265
  C      -8.742719      6.423043      2.261161
  C      -7.479675      6.727265      2.731240
  C      -7.310658      7.230475      4.045763
  C      -6.205096      3.066972      6.828421
  C      -6.810611      4.470026      6.985795
  C      -8.325614      4.477011      7.177270
  C      -9.148306      4.098709      5.971528
  N      -8.533542      3.798670      4.831515
  C      -9.302076      3.432837      3.772427
  N     -10.613736      3.317123      3.728135
  C     -11.279374      3.649041      4.878429
  C     -12.693224      3.588498      4.898301
  C     -13.387565      3.937024      6.041447
  C     -12.697408      4.353456      7.201381
  C     -11.316205      4.415352      7.210130
  C     -10.577955      4.064044      6.053176
  H      -3.527289      1.260641      1.509460
  H      -4.956709      2.185601      2.011591
  H      -5.597442      0.430011      3.616182
  H      -4.134853     -0.499323      3.249380
  H      -6.211085     -1.375126      2.098064
  H      -6.363881      0.163168      1.222683
  H      -3.846410     -0.126462     -2.431346
  H      -1.541705     -3.865341     -1.083441
  H      -1.558850     -5.290421      0.972460
  H      -3.090217     -4.742652      2.858490
  H      -4.588266     -2.783097      2.725973
  H      -4.208841      6.174099      6.189704
  H      -2.488397      6.551882      6.317094
  H      -2.625819      7.593542      3.984861
  H      -3.514829      8.438198      5.269747
  H      -4.768185      8.175822      3.032029
  H      -4.795931      6.437358      3.321176
  H      -7.023974      8.575135      7.570474
  H     -10.605747      7.227331      5.023304
  H     -10.865848      6.345977      2.697936
  H      -8.867189      6.029233      1.251217
  H      -6.608139      6.571122      2.096387
  H      -6.340806      2.498520      7.769277
  H      -6.761171      2.533577      6.045600
  H      -6.343065      4.979539      7.843376
  H      -6.554178      5.050349      6.089045
  H      -8.612614      3.811037      8.011487
  H      -8.645582      5.486411      7.489167
  H      -8.750611      3.202520      2.854901
  H     -13.205204      3.267707      3.989896
  H     -14.478104      3.893529      6.050658
  H     -13.260235      4.629040      8.094657
  H     -10.791970      4.744345      8.107611
  N      -5.606982      4.073609      3.847868
  H      -6.622120      4.190660      4.014099
