101
Coordinates from ORCA-job orca E -6588.323827651184
  N      -4.638728      3.599312      5.119316
  Mo     -3.956368      1.810935      4.680588
  N      -4.489662      0.931504      6.344889
  C      -3.605303      1.069143      7.487190
  C      -3.012992      2.484055      7.483944
  N      -2.475424      2.797070      6.148700
  C      -2.473082      4.246038      5.908935
  C      -3.915206      4.721017      5.657494
  C      -1.126465      2.236958      5.969538
  C      -1.085589      1.587778      4.573774
  N      -2.290432      0.795913      4.463017
  H      -3.910940      5.563334      4.947102
  H      -4.379133      5.081912      6.588582
  H      -1.879690      4.434100      5.009715
  H      -2.021671      4.783462      6.752270
  H      -0.174969      0.992414      4.457307
  H      -1.089594      2.368849      3.803603
  H      -0.955953      1.457155      6.715819
  H      -0.353354      3.002401      6.080389
  H      -4.142281      0.916261      8.431608
  H      -2.802646      0.317944      7.437638
  H      -3.823786      3.183326      7.700849
  H      -2.238340      2.589825      8.251754
  C      -5.729830      3.856586      4.244856
  C      -7.032482      4.272914      4.950313
  C      -7.604621      3.062088      5.692735
  O      -7.660695      1.955017      4.790409
  C      -8.730322      1.957469      3.944903
  N      -9.907345      2.273386      4.471678
  C     -10.944164      2.331325      3.652544
  N     -10.934481      2.168540      2.359383
  C      -9.740129      1.901460      1.787959
  C      -9.652144      1.807458      0.395308
  C      -8.403827      1.575502     -0.158853
  C      -7.299918      1.484801      0.672966
  N      -7.335207      1.592579      2.002165
  C      -8.558233      1.772770      2.559407
  C      -2.054322     -0.615237      4.663857
  C      -1.470180     -1.294011      3.394395
  C      -2.454967     -2.229664      2.677048
  O      -2.350508     -2.159232      1.252208
  C      -2.882678     -1.109158      0.648884
  N      -3.378880     -0.112517      1.346043
  C      -4.002499      0.872026      0.683960
  N      -4.163505      0.975400     -0.598441
  C      -3.610572     -0.003662     -1.367068
  C      -3.706351      0.031648     -2.772205
  C      -3.133450     -0.986335     -3.491225
  C      -2.477445     -2.023321     -2.804456
  N      -2.376001     -2.083149     -1.500971
  C      -2.926368     -1.095194     -0.783660
  C      -5.731400      0.276412      6.655216
  C      -5.664114     -1.270275      6.755426
  C      -6.832241     -1.916173      6.010252
  O      -6.609857     -1.787843      4.598719
  C      -7.569685     -1.270128      3.791615
  N      -8.710683     -0.843874      4.292466
  C      -9.667242     -0.547039      3.421556
  N      -9.671345     -0.769739      2.136726
  C      -8.486779     -1.136563      1.593890
  C      -8.374867     -1.373168      0.216522
  C      -7.155974     -1.821508     -0.273745
  C      -6.091165     -1.958127      0.598738
  N      -6.147529     -1.703858      1.904399
  C      -7.342187     -1.330689      2.393817
  H      -5.470165      4.621167      3.479906
  H      -5.904782      2.887218      3.748612
  H      -6.859558      5.088178      5.653289
  H      -7.754289      4.608279      4.199511
  H      -8.600308      3.263796      6.095829
  H      -6.926721      2.755329      6.492614
  H     -11.895600      2.568424      4.111638
  H     -10.542501      1.899169     -0.204987
  H      -8.270753      1.484256     -1.225362
  H      -6.319711      1.319980      0.252976
  H      -1.351068     -0.774876      5.494274
  H      -3.006427     -1.092097      4.923871
  H      -0.570143     -1.853502      3.643809
  H      -1.189837     -0.503215      2.695072
  H      -3.492417     -2.001647      2.953227
  H      -2.243621     -3.276845      2.900795
  H      -4.407299      1.656272      1.295793
  H      -4.218377      0.858976     -3.239208
  H      -3.176732     -0.998046     -4.568419
  H      -2.013666     -2.838443     -3.342159
  H      -6.440189      0.520001      5.861403
  H      -6.145452      0.660837      7.601218
  H      -4.734900     -1.625813      6.303016
  H      -5.688461     -1.601436      7.792073
  H      -7.785740     -1.448350      6.267561
  H      -6.883364     -2.989426      6.222958
  H     -10.592875     -0.198171      3.851901
  H      -9.235963     -1.246297     -0.420243
  H      -7.031491     -2.054486     -1.319444
  H      -5.129173     -2.306833      0.242688
  N      -5.288559      1.059993      3.197937
  H      -4.885335      0.297232      2.655751
  H      -5.565657      1.769694      2.521252
  H      -6.154196      0.696200      3.593776
  N      -3.193666      2.851033      2.985483
  N      -2.685198      3.544431      1.855412
101
Coordinates from ORCA-job orca E -6588.387891284858
  N      -4.597878      3.610806      5.156744
  Mo     -3.906391      1.817720      4.712696
  N      -4.470797      0.923045      6.363564
  C      -3.603461      1.057619      7.523288
  C      -3.015071      2.476170      7.538979
  N      -2.455378      2.801536      6.211065
  C      -2.448536      4.254099      5.980727
  C      -3.882124      4.728395      5.711831
  C      -1.099467      2.242948      6.042296
  C      -1.039956      1.605960      4.637604
  N      -2.241029      0.805344      4.504961
  H      -3.869477      5.576564      5.006993
  H      -4.358748      5.082947      6.640947
  H      -1.840714      4.447425      5.091114
  H      -2.008446      4.786412      6.835517
  H      -0.124371      1.013798      4.524921
  H      -1.037772      2.395747      3.875315
  H      -0.934869      1.456223      6.785056
  H      -0.329551      3.011779      6.170055
  H      -4.155869      0.897903      8.459436
  H      -2.796258      0.307920      7.483491
  H      -3.831366      3.173770      7.747269
  H      -2.252042      2.578577      8.321774
  C      -5.683589      3.887127      4.271488
  C      -6.995197      4.308680      4.978847
  C      -7.596713      3.109410      5.710910
  O      -7.722697      2.021765      4.789972
  C      -8.862145      2.078364      4.027441
  N      -9.981359      2.368276      4.684237
  C     -11.106281      2.453360      3.980901
  N     -11.239877      2.338395      2.683574
  C     -10.108476      2.098656      1.979399
  C     -10.167435      2.038746      0.579356
  C      -8.985844      1.821959     -0.113226
  C      -7.793871      1.719995      0.594960
  N      -7.696854      1.794214      1.921101
  C      -8.845786      1.951280      2.618736
  C      -1.979006     -0.604139      4.692880
  C      -1.376896     -1.237656      3.408069
  C      -2.295438     -2.222166      2.656189
  O      -2.186973     -2.138383      1.224708
  C      -2.833104     -1.178268      0.570653
  N      -3.533956     -0.255871      1.199681
  C      -4.269251      0.595956      0.453866
  N      -4.355006      0.635178     -0.845504
  C      -3.594439     -0.261239     -1.535076
  C      -3.597723     -0.283178     -2.945570
  C      -2.820254     -1.215907     -3.589387
  C      -2.053777     -2.115355     -2.823050
  N      -2.032812     -2.121347     -1.508597
  C      -2.784154     -1.211230     -0.864671
  C      -5.727926      0.263570      6.637427
  C      -5.702258     -1.289143      6.737280
  C      -6.869733     -1.914579      5.965056
  O      -6.617252     -1.815508      4.551919
  C      -7.531491     -1.278722      3.704240
  N      -8.669899     -0.779864      4.151449
  C      -9.583612     -0.446467      3.232827
  N      -9.545961     -0.689365      1.944658
  C      -8.358171     -1.133064      1.456867
  C      -8.197207     -1.387281      0.082992
  C      -6.987436     -1.911580     -0.350797
  C      -5.967033     -2.103305      0.570173
  N      -6.061747     -1.828832      1.872613
  C      -7.255825     -1.381176      2.311038
  H      -5.412189      4.658000      3.517999
  H      -5.865327      2.931998      3.760984
  H      -6.791467      5.113201      5.689799
  H      -7.721322      4.668773      4.241239
  H      -8.580948      3.319804      6.139680
  H      -6.904804      2.782572      6.492250
  H     -12.005340      2.668363      4.551457
  H     -11.120811      2.138390      0.079955
  H      -8.972651      1.748396     -1.190699
  H      -6.852110      1.569542      0.075431
  H      -1.271194     -0.748841      5.524263
  H      -2.913700     -1.119003      4.948334
  H      -0.451819     -1.764250      3.648814
  H      -1.131150     -0.415328      2.730482
  H      -3.354520     -2.090504      2.915814
  H      -1.993232     -3.248783      2.877293
  H      -4.860913      1.314457      1.007199
  H      -4.205357      0.437633     -3.477227
  H      -2.788361     -1.264790     -4.669382
  H      -1.429254     -2.861115     -3.302962
  H      -6.413350      0.521012      5.826018
  H      -6.160342      0.649923      7.576010
  H      -4.769138     -1.671557      6.311036
  H      -5.763117     -1.614885      7.777250
  H      -7.816149     -1.417804      6.199540
  H      -6.955261     -2.985727      6.184480
  H     -10.505365     -0.021513      3.618519
  H      -9.019652     -1.208651     -0.596089
  H      -6.831403     -2.160675     -1.391953
  H      -5.013333     -2.512783      0.253897
  N      -5.212434      1.048052      3.222339
  H      -4.788727      0.282418      2.692179
  H      -5.487728      1.746868      2.532230
  H      -6.080516      0.677773      3.606623
  N      -3.124186      2.864394      3.041326
  N      -2.630789      3.529230      1.988184
101
Coordinates from ORCA-job orca E -6588.449460632893
  N      -4.578334      3.619502      5.137725
  Mo     -3.897025      1.810154      4.705161
  N      -4.475888      0.919972      6.365929
  C      -3.605671      1.065471      7.526883
  C      -3.015854      2.482368      7.538886
  N      -2.449766      2.798328      6.207111
  C      -2.431402      4.252605      5.966159
  C      -3.855913      4.734619      5.688171
  C      -1.092079      2.225608      6.043136
  C      -1.029086      1.579202      4.640781
  N      -2.238881      0.783842      4.507265
  H      -3.834387      5.579156      4.977165
  H      -4.333691      5.099848      6.615151
  H      -1.817317      4.434258      5.076827
  H      -1.988631      4.787695      6.820676
  H      -0.115563      0.977979      4.535526
  H      -1.016294      2.365295      3.873910
  H      -0.937085      1.441287      6.793499
  H      -0.315869      2.991627      6.170678
  H      -4.160657      0.910644      8.464659
  H      -2.795439      0.315241      7.493878
  H      -3.830215      3.186259      7.742212
  H      -2.252481      2.586073      8.324890
  C      -5.664265      3.907421      4.245159
  C      -6.974866      4.346345      4.947553
  C      -7.583311      3.153273      5.672606
  O      -7.705713      2.079699      4.728648
  C      -8.847495      2.111248      3.960074
  N      -9.983744      2.334741      4.616188
  C     -11.117462      2.363494      3.905562
  N     -11.247323      2.248964      2.599344
  C     -10.097232      2.074916      1.896955
  C     -10.145054      1.999274      0.493027
  C      -8.952392      1.835184     -0.196045
  C      -7.752996      1.805437      0.516735
  N      -7.666311      1.895646      1.844407
  C      -8.823960      1.996229      2.543534
  C      -2.008005     -0.631948      4.704011
  C      -1.417758     -1.265391      3.413985
  C      -2.359713     -2.216506      2.647603
  O      -2.239590     -2.113589      1.211624
  C      -2.851105     -1.128363      0.551847
  N      -3.537662     -0.182742      1.168961
  C      -4.233754      0.694015      0.401834
  N      -4.293046      0.736275     -0.906277
  C      -3.542509     -0.187847     -1.575567
  C      -3.516068     -0.212138     -2.987791
  C      -2.752323     -1.170442     -3.618403
  C      -2.026909     -2.094899     -2.836918
  N      -2.032250     -2.102183     -1.514701
  C      -2.773325     -1.164321     -0.885446
  C      -5.732228      0.253384      6.660998
  C      -5.679074     -1.302047      6.782652
  C      -6.840105     -1.970432      6.041456
  O      -6.603554     -1.878241      4.624932
  C      -7.551912     -1.366030      3.808796
  N      -8.693068     -0.906627      4.297782
  C      -9.645711     -0.570474      3.407006
  N      -9.623562     -0.771444      2.103390
  C      -8.432416     -1.172853      1.575687
  C      -8.288637     -1.364862      0.185564
  C      -7.073757     -1.841560     -0.291895
  C      -6.025140     -2.048689      0.605557
  N      -6.102113     -1.827776      1.921971
  C      -7.302982     -1.426534      2.402092
  H      -5.381628      4.670757      3.489604
  H      -5.864206      2.961065      3.735962
  H      -6.762027      5.152151      5.659467
  H      -7.698391      4.714987      4.208382
  H      -8.568185      3.354083      6.107429
  H      -6.888102      2.820730      6.451041
  H     -12.031084      2.525329      4.478871
  H     -11.105070      2.040371     -0.010425
  H      -8.934074      1.743034     -1.275252
  H      -6.800672      1.698000     -0.003118
  H      -1.308568     -0.795995      5.541254
  H      -2.956366     -1.127187      4.954523
  H      -0.502504     -1.816428      3.652377
  H      -1.151145     -0.440694      2.744056
  H      -3.417308     -2.061186      2.905151
  H      -2.084640     -3.254968      2.856299
  H      -4.820785      1.433409      0.948326
  H      -4.092642      0.528891     -3.533900
  H      -2.700251     -1.220298     -4.701855
  H      -1.414201     -2.860860     -3.310279
  H      -6.432320      0.494033      5.854394
  H      -6.158607      0.648953      7.600463
  H      -4.741125     -1.670459      6.348205
  H      -5.719375     -1.614953      7.831390
  H      -7.796455     -1.491893      6.282979
  H      -6.898693     -3.041778      6.276535
  H     -10.571370     -0.162001      3.826777
  H      -9.130219     -1.168363     -0.473054
  H      -6.930097     -2.040890     -1.349700
  H      -5.063666     -2.419324      0.252030
  N      -5.211895      1.006681      3.220391
  H      -4.774066      0.227972      2.708297
  H      -5.490712      1.686123      2.509133
  H      -6.089648      0.635885      3.598084
  N      -3.111796      2.839533      3.038943
  N      -2.662173      3.439248      2.084029
101
Coordinates from ORCA-job orca E -6588.465582129637
  N      -4.534482      3.684188      5.152856
  Mo     -3.897911      1.853118      4.705057
  N      -4.501578      0.958154      6.361173
  C      -3.624820      1.080854      7.525083
  C      -3.000464      2.481798      7.547120
  N      -2.425098      2.795387      6.212354
  C      -2.367707      4.253948      5.980088
  C      -3.778387      4.775468      5.708107
  C      -1.078830      2.184023      6.036826
  C      -1.029514      1.547801      4.629532
  N      -2.264050      0.786136      4.492021
  H      -3.736704      5.625746      5.002802
  H      -4.243373      5.148000      6.641010
  H      -1.748277      4.422364      5.090408
  H      -1.906228      4.770968      6.838164
  H      -0.131348      0.920878      4.520583
  H      -0.991035      2.338769      3.868809
  H      -0.947362      1.389820      6.783403
  H      -0.281039      2.929228      6.172021
  H      -4.183369      0.931638      8.463637
  H      -2.828447      0.313158      7.489027
  H      -3.795975      3.207622      7.755004
  H      -2.232977      2.561098      8.335041
  C      -5.625098      4.008598      4.267685
  C      -6.912916      4.469103      4.993460
  C      -7.532328      3.285529      5.731264
  O      -7.699638      2.191535      4.809837
  C      -8.852685      2.183414      4.065162
  N      -9.990738      2.402341      4.722122
  C     -11.131162      2.365085      4.013102
  N     -11.264402      2.186087      2.707375
  C     -10.105634      2.013668      2.009174
  C     -10.146411      1.857257      0.609012
  C      -8.950239      1.685836     -0.072844
  C      -7.743648      1.729330      0.637673
  N      -7.659392      1.896448      1.960314
  C      -8.825298      2.005193      2.654719
  C      -2.102596     -0.643847      4.682794
  C      -1.543320     -1.302195      3.390940
  C      -2.549415     -2.185436      2.629280
  O      -2.419337     -2.086772      1.190347
  C      -2.961795     -1.054896      0.539783
  N      -3.578836     -0.069493      1.171422
  C      -4.211333      0.862384      0.411714
  N      -4.271943      0.926491     -0.899933
  C      -3.586829     -0.046188     -1.577884
  C      -3.563478     -0.058091     -2.990794
  C      -2.868971     -1.063976     -3.635591
  C      -2.209045     -2.046929     -2.866469
  N      -2.211265     -2.070874     -1.538388
  C      -2.886506     -1.084858     -0.898657
  C      -5.779936      0.316121      6.633011
  C      -5.765103     -1.239135      6.767672
  C      -6.914626     -1.914206      6.016010
  O      -6.633001     -1.888706      4.598522
  C      -7.522982     -1.408631      3.700766
  N      -8.675995     -0.872310      4.076121
  C      -9.559787     -0.568868      3.094302
  N      -9.456967     -0.865461      1.807286
  C      -8.248080     -1.352440      1.396509
  C      -8.012920     -1.650161      0.033776
  C      -6.788322     -2.205361     -0.320628
  C      -5.809046     -2.389112      0.664525
  N      -5.968338     -2.069612      1.954168
  C      -7.184942     -1.587750      2.318513
  H      -5.330445      4.768728      3.514677
  H      -5.864612      3.078419      3.749468
  H      -6.672365      5.267191      5.709846
  H      -7.636539      4.862346      4.264539
  H      -8.503214      3.505660      6.190855
  H      -6.824318      2.941805      6.495598
  H     -12.049714      2.524846      4.584751
  H     -11.110543      1.841246      0.105307
  H      -8.932509      1.528832     -1.148176
  H      -6.789689      1.617227      0.116267
  H      -1.417375     -0.849779      5.524127
  H      -3.078346     -1.087796      4.928280
  H      -0.658757     -1.906283      3.629355
  H      -1.225602     -0.494779      2.719573
  H      -3.592920     -1.955890      2.893380
  H      -2.349769     -3.243468      2.831096
  H      -4.747069      1.635240      0.972867
  H      -4.088377      0.729723     -3.529260
  H      -2.822442     -1.105795     -4.722887
  H      -1.652765     -2.849692     -3.355651
  H      -6.460035      0.576910      5.812594
  H      -6.216354      0.722406      7.564533
  H      -4.822780     -1.636061      6.363695
  H      -5.836222     -1.528248      7.824878
  H      -7.873854     -1.419960      6.216772
  H      -6.990350     -2.977723      6.285069
  H     -10.490439     -0.080378      3.415321
  H      -8.798801     -1.465706     -0.698097
  H      -6.578831     -2.484685     -1.352212
  H      -4.839329     -2.820300      0.404117
  N      -5.255694      1.047199      3.233609
  H      -4.824390      0.252957      2.726394
  H      -5.542149      1.714258      2.508761
  H      -6.137380      0.690364      3.618683
  N      -3.105768      2.870337      3.044487
  N      -2.698978      3.410183      2.187665
101
Coordinates from ORCA-job orca E -6588.482230842758
  N      -4.562815      3.667058      5.134493
  Mo     -3.883308      1.845137      4.690494
  N      -4.473004      0.919682      6.342156
  C      -3.598731      1.060283      7.507156
  C      -3.014598      2.473579      7.546259
  N      -2.440353      2.809638      6.216302
  C      -2.408108      4.270543      5.986206
  C      -3.825928      4.767836      5.701302
  C      -1.080460      2.220973      6.045608
  C      -1.001318      1.594511      4.639219
  N      -2.221931      0.813446      4.484301
  H      -3.790881      5.622370      4.999549
  H      -4.305888      5.131527      6.631334
  H      -1.782237      4.448522      5.102129
  H      -1.959414      4.792916      6.848809
  H      -0.091278      0.981614      4.540057
  H      -0.961285      2.388984      3.882866
  H      -0.946289      1.426522      6.792072
  H      -0.296903      2.979642      6.196145
  H      -4.155204      0.886456      8.443752
  H      -2.778759      0.316533      7.470077
  H      -3.826832      3.180831      7.756311
  H      -2.250985      2.566304      8.337766
  C      -5.658658      3.993543      4.243819
  C      -6.955656      4.434234      4.954656
  C      -7.596909      3.237257      5.650195
  O      -7.758221      2.188570      4.670775
  C      -8.901478      2.198408      3.922893
  N     -10.065159      2.307179      4.560654
  C     -11.178957      2.237763      3.811843
  N     -11.264399      2.125618      2.493304
  C     -10.075793      2.065972      1.823638
  C     -10.059765      1.953351      0.418468
  C      -8.834843      1.867812     -0.228992
  C      -7.654574      1.961067      0.520715
  N      -7.620529      2.089031      1.851981
  C      -8.817706      2.104701      2.508218
  C      -2.061367     -0.619349      4.678622
  C      -1.488379     -1.301663      3.404017
  C      -2.503625     -2.186546      2.662060
  O      -2.351410     -2.137516      1.222622
  C      -2.888709     -1.121883      0.547205
  N      -3.518380     -0.135707      1.164637
  C      -4.144479      0.782517      0.390355
  N      -4.192782      0.838931     -0.921260
  C      -3.493670     -0.138364     -1.582762
  C      -3.454819     -0.162567     -2.993939
  C      -2.747940     -1.172502     -3.622378
  C      -2.092678     -2.143902     -2.838091
  N      -2.107654     -2.158379     -1.508929
  C      -2.795678     -1.168952     -0.888004
  C      -5.719272      0.232377      6.638648
  C      -5.609243     -1.316770      6.766772
  C      -6.746932     -2.047917      6.065964
  O      -6.544630     -1.973887      4.637869
  C      -7.541661     -1.511812      3.856950
  N      -8.673697     -1.078803      4.387947
  C      -9.663854     -0.744489      3.532155
  N      -9.667794     -0.895574      2.219479
  C      -8.483574     -1.270449      1.652270
  C      -8.360451     -1.383613      0.248824
  C      -7.148967     -1.818459     -0.276481
  C      -6.073907     -2.065244      0.589427
  N      -6.127435     -1.910872      1.917196
  C      -7.327652     -1.548135      2.440092
  H      -5.363277      4.762778      3.501095
  H      -5.900693      3.073187      3.705304
  H      -6.728452      5.220374      5.690461
  H      -7.664064      4.842268      4.217832
  H      -8.572917      3.458471      6.100559
  H      -6.912605      2.845555      6.414328
  H     -12.122913      2.304462      4.361409
  H     -11.006520      1.891580     -0.116189
  H      -8.774301      1.730916     -1.308271
  H      -6.682915      1.917122      0.022047
  H      -1.389707     -0.821397      5.532246
  H      -3.042736     -1.054478      4.917368
  H      -0.610482     -1.907427      3.667170
  H      -1.150905     -0.515795      2.715623
  H      -3.544212     -1.931421      2.914952
  H      -2.328877     -3.243950      2.890688
  H      -4.695689      1.551286      0.943105
  H      -3.978589      0.618050     -3.545787
  H      -2.689480     -1.224951     -4.709743
  H      -1.528008     -2.947974     -3.317641
  H      -6.437721      0.463899      5.841185
  H      -6.147610      0.620566      7.582141
  H      -4.659537     -1.652221      6.323771
  H      -5.619194     -1.619705      7.823994
  H      -7.722073     -1.611417      6.320464
  H      -6.750799     -3.117793      6.321856
  H     -10.568614     -0.318815      3.985308
  H      -9.217367     -1.142602     -0.381949
  H      -7.020271     -1.952298     -1.350733
  H      -5.111469     -2.399008      0.191179
  N      -5.236018      0.965838      3.228144
  H      -4.772879      0.177159      2.735011
  H      -5.552421      1.601728      2.484866
  H      -6.109290      0.584369      3.613051
  N      -3.115562      2.893177      3.034828
  N      -2.714031      3.467188      2.160113
101
Coordinates from ORCA-job orca E -6588.486849635468
  N      -4.524219      3.730109      5.146235
  Mo     -3.893370      1.884982      4.692548
  N      -4.513260      0.953322      6.335812
  C      -3.633126      1.057011      7.505605
  C      -3.010173      2.442736      7.557355
  N      -2.429265      2.793714      6.231543
  C      -2.371237      4.261221      6.021216
  C      -3.763855      4.803198      5.729871
  C      -1.081614      2.181497      6.043174
  C      -1.015024      1.569565      4.637959
  N      -2.255472      0.813117      4.471271
  H      -3.696267      5.666875      5.041162
  H      -4.242998      5.171287      6.659255
  H      -1.738402      4.430800      5.140123
  H      -1.908239      4.759022      6.891333
  H      -0.117772      0.937324      4.535616
  H      -0.953404      2.369406      3.887546
  H      -0.965370      1.372597      6.777507
  H      -0.285022      2.923715      6.211653
  H      -4.191278      0.887674      8.442788
  H      -2.834218      0.290121      7.462555
  H      -3.805864      3.167075      7.774659
  H      -2.242352      2.510967      8.348056
  C      -5.612826      4.103373      4.259805
  C      -6.886494      4.567187      4.988518
  C      -7.542444      3.377143      5.682586
  O      -7.723268      2.320919      4.710386
  C      -8.872410      2.316760      3.978820
  N     -10.031652      2.412229      4.624854
  C     -11.148179      2.280447      3.886671
  N     -11.241426      2.112285      2.575205
  C     -10.056740      2.059125      1.897152
  C     -10.046954      1.858360      0.501631
  C      -8.825498      1.755932     -0.148320
  C      -7.641509      1.922255      0.584113
  N      -7.598091      2.135705      1.904429
  C      -8.793917      2.168518      2.566615
  C      -2.152141     -0.628015      4.648223
  C      -1.613656     -1.328097      3.368966
  C      -2.685285     -2.140952      2.625324
  O      -2.525949     -2.101389      1.184669
  C      -2.998944     -1.049100      0.515203
  N      -3.565240     -0.030299      1.144067
  C      -4.122821      0.937706      0.379095
  N      -4.160797      1.016778     -0.932332
  C      -3.525544      0.001048     -1.602971
  C      -3.480774     -0.007092     -3.013849
  C      -2.840086     -1.055233     -3.652824
  C      -2.255895     -2.078068     -2.879269
  N      -2.277898     -2.110876     -1.549600
  C      -2.902344     -1.085066     -0.919577
  C      -5.776023      0.286647      6.612780
  C      -5.679847     -1.258362      6.778598
  C      -6.801350     -2.016736      6.083455
  O      -6.552112     -2.024799      4.657747
  C      -7.513002     -1.614985      3.803458
  N      -8.658125     -1.116881      4.241675
  C      -9.595130     -0.817541      3.312621
  N      -9.531879     -1.044176      2.011905
  C      -8.331729     -1.494674      1.538581
  C      -8.129137     -1.686951      0.152353
  C      -6.904288     -2.183347     -0.276194
  C      -5.889487     -2.418454      0.664275
  N      -6.015665     -2.191144      1.975463
  C      -7.230516     -1.762175      2.405361
  H      -5.296791      4.870006      3.523665
  H      -5.897707      3.203847      3.703770
  H      -6.640465      5.342069      5.731424
  H      -7.587379      5.001203      4.258698
  H      -8.509429      3.615692      6.145129
  H      -6.860722      2.967032      6.439624
  H     -12.090586      2.337071      4.441437
  H     -10.996846      1.737397     -0.019076
  H      -8.768838      1.542821     -1.216322
  H      -6.675231      1.863600      0.075534
  H      -1.494884     -0.868974      5.503878
  H      -3.153951     -1.017077      4.881043
  H      -0.770103     -1.983092      3.628783
  H      -1.228813     -0.559454      2.685138
  H      -3.704562     -1.815260      2.879971
  H      -2.587743     -3.210199      2.848381
  H      -4.626727      1.732892      0.942609
  H      -3.948645      0.814160     -3.558162
  H      -2.780026     -1.098128     -4.741202
  H      -1.744601     -2.911576     -3.370183
  H      -6.479658      0.518809      5.800949
  H      -6.218116      0.695729      7.541667
  H      -4.719484     -1.610995      6.372714
  H      -5.712140     -1.528168      7.845268
  H      -7.785208     -1.573640      6.287681
  H      -6.810672     -3.072712      6.392788
  H     -10.499753     -0.316717      3.685140
  H      -8.937607     -1.445538     -0.539504
  H      -6.715257     -2.373048     -1.333701
  H      -4.914795     -2.796550      0.340055
  N      -5.290033      0.993506      3.261372
  H      -4.852898      0.167984      2.807163
  H      -5.586001      1.600560      2.483945
  H      -6.177741      0.664658      3.659174
  N      -3.110917      2.925085      3.038851
  N      -2.688791      3.520270      2.135374
101
Coordinates from ORCA-job orca E -6588.494115560917
  N      -4.539017      3.737824      5.167394
  Mo     -3.883613      1.902303      4.700253
  N      -4.487348      0.936885      6.332266
  C      -3.601955      1.038042      7.498327
  C      -2.999117      2.434425      7.567528
  N      -2.423134      2.808580      6.244822
  C      -2.380006      4.277434      6.049871
  C      -3.783969      4.806140      5.769598
  C      -1.070370      2.207505      6.050092
  C      -0.995339      1.617390      4.640215
  N      -2.226835      0.855869      4.458096
  H      -3.723311      5.682254      5.095520
  H      -4.266862      5.157823      6.704106
  H      -1.747507      4.459538      5.170701
  H      -1.917301      4.769874      6.923496
  H      -0.095125      0.989009      4.534300
  H      -0.930521      2.426021      3.898827
  H      -0.952991      1.391291      6.776616
  H      -0.280790      2.953635      6.236209
  H      -4.153888      0.847670      8.435694
  H      -2.791851      0.282832      7.446359
  H      -3.801517      3.149773      7.792661
  H      -2.230296      2.505574      8.357350
  C      -5.634350      4.123530      4.291229
  C      -6.910354      4.551784      5.031054
  C      -7.577953      3.339931      5.679037
  O      -7.771278      2.310355      4.675927
  C      -8.918252      2.340771      3.948995
  N     -10.078356      2.443557      4.591572
  C     -11.192372      2.339770      3.841629
  N     -11.278561      2.188071      2.526550
  C     -10.088411      2.124404      1.855755
  C     -10.069190      1.933815      0.458014
  C      -8.844828      1.815962     -0.183157
  C      -7.662396      1.945636      0.562524
  N      -7.624355      2.148083      1.884818
  C      -8.828335      2.205891      2.534854
  C      -2.113128     -0.586258      4.631278
  C      -1.571365     -1.295446      3.358598
  C      -2.639087     -2.128276      2.634654
  O      -2.471465     -2.129042      1.192734
  C      -2.966931     -1.099535      0.502791
  N      -3.554843     -0.084874      1.120190
  C      -4.121517      0.866790      0.341966
  N      -4.152359      0.935796     -0.971370
  C      -3.499426     -0.080039     -1.627409
  C      -3.447507     -0.101741     -3.037612
  C      -2.788869     -1.148338     -3.663069
  C      -2.193557     -2.154126     -2.876871
  N      -2.219975     -2.175507     -1.545598
  C      -2.863796     -1.151491     -0.930422
  C      -5.739491      0.248473      6.600890
  C      -5.625136     -1.292940      6.755819
  C      -6.752942     -2.055229      6.081299
  O      -6.544543     -2.047838      4.645603
  C      -7.529965     -1.639481      3.818637
  N      -8.663771     -1.139268      4.282971
  C      -9.616055     -0.819719      3.373703
  N      -9.572900     -1.011546      2.066315
  C      -8.384557     -1.468680      1.568504
  C      -8.200002     -1.626664      0.174484
  C      -6.983276     -2.112813     -0.283533
  C      -5.957789     -2.384982      0.637193
  N      -6.068752     -2.201510      1.956279
  C      -7.274531     -1.773798      2.412881
  H      -5.321907      4.908139      3.573314
  H      -5.921460      3.241587      3.703464
  H      -6.677008      5.302763      5.802809
  H      -7.602943      5.010504      4.307950
  H      -8.543934      3.578511      6.144927
  H      -6.909935      2.889254      6.425454
  H     -12.138519      2.399603      4.390153
  H     -11.017742      1.837507     -0.071300
  H      -8.783305      1.614888     -1.254095
  H      -6.695346      1.871043      0.056631
  H      -1.455653     -0.819473      5.489514
  H      -3.111601     -0.979248      4.871277
  H      -0.722482     -1.940227      3.627975
  H      -1.189131     -0.535184      2.663413
  H      -3.658854     -1.799657      2.877387
  H      -2.545065     -3.192211      2.885022
  H      -4.635741      1.661698      0.896714
  H      -3.925534      0.706514     -3.593070
  H      -2.723948     -1.202493     -4.750992
  H      -1.668802     -2.984443     -3.359763
  H      -6.449604      0.482734      5.794411
  H      -6.185830      0.645975      7.533336
  H      -4.667671     -1.634821      6.333957
  H      -5.633579     -1.568918      7.822134
  H      -7.736379     -1.626065      6.314633
  H      -6.743257     -3.114695      6.379238
  H     -10.508729     -0.320210      3.770350
  H      -9.015854     -1.360129     -0.498551
  H      -6.806091     -2.268055     -1.349089
  H      -4.988841     -2.753760      0.286851
  N      -5.293629      0.970531      3.288082
  H      -4.839729      0.159354      2.827257
  H      -5.623624      1.564456      2.512399
  H      -6.166895      0.622209      3.700118
  N      -3.136952      2.969100      3.051522
  N      -2.747233      3.570660      2.174142
101
Coordinates from ORCA-job orca E -6588.498226157664
  N      -4.553448      3.743881      5.181273
  Mo     -3.867470      1.920297      4.712049
  N      -4.466549      0.921303      6.326930
  C      -3.589037      1.020674      7.495642
  C      -3.006146      2.429571      7.584339
  N      -2.422790      2.821475      6.269297
  C      -2.391210      4.290171      6.086451
  C      -3.805279      4.804780      5.808500
  C      -1.063576      2.229117      6.080203
  C      -0.971456      1.661339      4.662042
  N      -2.191688      0.898348      4.458574
  H      -3.746579      5.693765      5.150651
  H      -4.296269      5.139297      6.745406
  H      -1.753030      4.483758      5.213585
  H      -1.935189      4.779843      6.965493
  H      -0.068779      1.035470      4.556695
  H      -0.899276      2.478479      3.929035
  H      -0.951020      1.405911      6.800139
  H      -0.282088      2.977766      6.290905
  H      -4.143995      0.813158      8.428292
  H      -2.769470      0.275403      7.445490
  H      -3.815703      3.137667      7.808888
  H      -2.243809      2.504783      8.380209
  C      -5.651858      4.144885      4.314349
  C      -6.935577      4.528464      5.065654
  C      -7.586625      3.289209      5.671923
  O      -7.757770      2.288063      4.632573
  C      -8.906254      2.337708      3.906855
  N     -10.061097      2.465360      4.553616
  C     -11.182275      2.393739      3.806054
  N     -11.278447      2.240537      2.492175
  C     -10.092813      2.148410      1.815594
  C     -10.085460      1.969994      0.414915
  C      -8.867901      1.840846     -0.235460
  C      -7.679153      1.929971      0.507975
  N      -7.630066      2.114809      1.831334
  C      -8.827577      2.200126      2.488412
  C      -2.064476     -0.543093      4.630838
  C      -1.536176     -1.257724      3.358521
  C      -2.610021     -2.103777      2.661058
  O      -2.457577     -2.132861      1.215541
  C      -2.976210     -1.120915      0.511921
  N      -3.573835     -0.102051      1.116843
  C      -4.146611      0.835168      0.322216
  N      -4.178645      0.884223     -0.993510
  C      -3.524914     -0.141156     -1.633045
  C      -3.477768     -0.186512     -3.043087
  C      -2.816638     -1.240926     -3.652833
  C      -2.213370     -2.230251     -2.851849
  N      -2.233744     -2.229620     -1.519601
  C      -2.881135     -1.197581     -0.920400
  C      -5.710950      0.213796      6.579315
  C      -5.585259     -1.324093      6.728528
  C      -6.714765     -2.077647      6.051986
  O      -6.507563     -2.053268      4.615427
  C      -7.502738     -1.634047      3.809167
  N      -8.623440     -1.130001      4.299393
  C      -9.589085     -0.788352      3.409933
  N      -9.568934     -0.951990      2.097214
  C      -8.394601     -1.422280      1.574947
  C      -8.235128     -1.565758      0.175415
  C      -7.032023     -2.054607     -0.310519
  C      -5.995627     -2.359879      0.589525
  N      -6.086128     -2.205436      1.913650
  C      -7.276526     -1.763077      2.396272
  H      -5.342411      4.949704      3.617921
  H      -5.935694      3.284595      3.690467
  H      -6.722024      5.259802      5.861467
  H      -7.634676      4.998649      4.355306
  H      -8.559304      3.500710      6.136834
  H      -6.921020      2.822912      6.410447
  H     -12.124691      2.473129      4.358859
  H     -11.039547      1.906448     -0.109964
  H      -8.815361      1.665112     -1.311016
  H      -6.716718      1.846246     -0.007037
  H      -1.398924     -0.765939      5.486335
  H      -3.056689     -0.943478      4.886103
  H      -0.680926     -1.896903      3.621978
  H      -1.164333     -0.500480      2.654258
  H      -3.627957     -1.773735      2.903942
  H      -2.515739     -3.162693      2.933405
  H      -4.656911      1.642236      0.861773
  H      -3.962432      0.609131     -3.611161
  H      -2.756167     -1.314262     -4.740048
  H      -1.686944     -3.065720     -3.324502
  H      -6.417825      0.443201      5.769073
  H      -6.173830      0.609218      7.505766
  H      -4.625237     -1.658955      6.306336
  H      -5.588045     -1.610531      7.792565
  H      -7.697938     -1.647239      6.286941
  H      -6.709479     -3.140161      6.339211
  H     -10.479627     -0.309370      3.834390
  H      -9.061727     -1.285290     -0.478299
  H      -6.872625     -2.192901     -1.381502
  H      -5.039546     -2.736464      0.214447
  N      -5.278322      0.939988      3.319534
  H      -4.805375      0.148141      2.849915
  H      -5.649450      1.521247      2.552725
  H      -6.131035      0.568382      3.751427
  N      -3.149738      3.010549      3.072509
  N      -2.783117      3.628666      2.208253
101
Coordinates from ORCA-job orca E -6588.501192844676
  N      -4.567002      3.760682      5.188615
  Mo     -3.870747      1.945973      4.709187
  N      -4.464610      0.918399      6.309113
  C      -3.589682      1.005711      7.476899
  C      -3.012854      2.417421      7.582915
  N      -2.426208      2.822458      6.273468
  C      -2.396421      4.291832      6.106696
  C      -3.815116      4.805452      5.841161
  C      -1.066344      2.232464      6.082350
  C      -0.970521      1.690336      4.653634
  N      -2.186502      0.932277      4.435002
  H      -3.755884      5.709177      5.203588
  H      -4.304950      5.121101      6.784791
  H      -1.758374      4.496973      5.236558
  H      -1.940220      4.773692      6.990009
  H      -0.068434      1.064790      4.541568
  H      -0.893274      2.517866      3.931956
  H      -0.958098      1.398906      6.790456
  H      -0.287177      2.977590      6.313069
  H      -4.144253      0.786040      8.407353
  H      -2.768015      0.263649      7.422359
  H      -3.823119      3.122537      7.812403
  H      -2.252931      2.487907      8.381332
  C      -5.666447      4.187983      4.338879
  C      -6.947482      4.538503      5.111652
  C      -7.585637      3.278795      5.686674
  O      -7.754043      2.305678      4.619914
  C      -8.907916      2.361140      3.903636
  N     -10.059756      2.500577      4.551972
  C     -11.183655      2.439932      3.806540
  N     -11.283520      2.281946      2.494818
  C     -10.100260      2.177690      1.816381
  C     -10.097312      2.001752      0.415447
  C      -8.881835      1.870729     -0.237198
  C      -7.691609      1.945902      0.505856
  N      -7.639814      2.121940      1.829086
  C      -8.834940      2.218750      2.485756
  C      -2.051373     -0.508734      4.612065
  C      -1.523757     -1.230709      3.345201
  C      -2.589753     -2.098536      2.667297
  O      -2.431742     -2.153463      1.223413
  C      -2.964308     -1.155729      0.510634
  N      -3.572892     -0.140596      1.109328
  C      -4.148099      0.789537      0.308329
  N      -4.176269      0.830607     -1.007850
  C      -3.518114     -0.195435     -1.640245
  C      -3.469881     -0.249927     -3.050066
  C      -2.803464     -1.304714     -3.651573
  C      -2.195757     -2.285612     -2.843149
  N      -2.216628     -2.275741     -1.511815
  C      -2.869443     -1.242942     -0.920542
  C      -5.703326      0.200049      6.553890
  C      -5.567546     -1.335658      6.706486
  C      -6.700459     -2.092650      6.039631
  O      -6.497997     -2.067865      4.601347
  C      -7.499126     -1.655518      3.799291
  N      -8.615420     -1.147059      4.294137
  C      -9.580442     -0.796544      3.408042
  N      -9.560730     -0.942898      2.093766
  C      -8.392540     -1.423655      1.567735
  C      -8.234649     -1.555284      0.166789
  C      -7.036401     -2.048799     -0.324134
  C      -6.005876     -2.380379      0.573773
  N      -6.097814     -2.244263      1.899175
  C      -7.280535     -1.788170      2.385156
  H      -5.357874      5.014521      3.667709
  H      -5.950099      3.352389      3.680598
  H      -6.740660      5.246373      5.929564
  H      -7.654444      5.026056      4.420798
  H      -8.556011      3.472220      6.162060
  H      -6.914681      2.793915      6.407479
  H     -12.123428      2.531538      4.360883
  H     -11.052672      1.949953     -0.107439
  H      -8.831080      1.705949     -1.313865
  H      -6.731827      1.860800     -0.012015
  H      -1.380664     -0.720636      5.466163
  H      -3.038380     -0.915359      4.879366
  H      -0.659729     -1.857214      3.609273
  H      -1.163796     -0.476502      2.631803
  H      -3.610534     -1.769497      2.898337
  H      -2.493720     -3.150608      2.963741
  H      -4.660786      1.598586      0.838867
  H      -3.958504      0.538430     -3.624039
  H      -2.742231     -1.385790     -4.737722
  H      -1.665371     -3.121278     -3.309851
  H      -6.409074      0.422513      5.741769
  H      -6.177528      0.596842      7.474463
  H      -4.608710     -1.667669      6.279691
  H      -5.557525     -1.621728      7.770307
  H      -7.683009     -1.663001      6.276637
  H      -6.693356     -3.155014      6.326762
  H     -10.473144     -0.330068      3.839723
  H      -9.059245     -1.261361     -0.483266
  H      -6.876084     -2.174662     -1.396085
  H      -5.055645     -2.765443      0.193896
  N      -5.292115      0.945693      3.332749
  H      -4.812893      0.172849      2.841877
  H      -5.697691      1.529024      2.583577
  H      -6.125192      0.555532      3.785380
  N      -3.176817      3.055539      3.078484
  N      -2.828179      3.691854      2.219906
101
Coordinates from ORCA-job orca E -6588.503790016677
  N      -4.577088      3.764077      5.188886
  Mo     -3.861703      1.957378      4.715198
  N      -4.452948      0.910568      6.305628
  C      -3.583817      0.993833      7.475917
  C      -3.018254      2.408454      7.591604
  N      -2.427779      2.822432      6.286237
  C      -2.407545      4.292828      6.126769
  C      -3.828981      4.798460      5.865208
  C      -1.062849      2.241469      6.099521
  C      -0.956417      1.716777      4.663566
  N      -2.165755      0.954562      4.430193
  H      -3.771137      5.714081      5.244503
  H      -4.322094      5.096900      6.812494
  H      -1.768868      4.508598      5.259797
  H      -1.957320      4.775168      7.013296
  H      -0.049651      1.097999      4.549529
  H      -0.878247      2.552805      3.951348
  H      -0.955249      1.401086      6.799061
  H      -0.290892      2.988678      6.348036
  H      -4.139249      0.766747      8.404612
  H      -2.757303      0.257134      7.423479
  H      -3.834002      3.106726      7.820619
  H      -2.262730      2.481943      8.394186
  C      -5.674546      4.214010      4.351112
  C      -6.958186      4.528884      5.136714
  C      -7.587331      3.248444      5.675180
  O      -7.747548      2.306123      4.579771
  C      -8.899864      2.376338      3.863298
  N     -10.051172      2.541633      4.504695
  C     -11.173538      2.502130      3.754935
  N     -11.270785      2.338525      2.444890
  C     -10.086908      2.207997      1.772167
  C     -10.081270      2.031566      0.371185
  C      -8.865246      1.883055     -0.276079
  C      -7.677197      1.934525      0.473050
  N      -7.630427      2.105269      1.796293
  C      -8.825473      2.225842      2.446312
  C      -2.022911     -0.485952      4.610039
  C      -1.520805     -1.207198      3.334247
  C      -2.602832     -2.073144      2.682875
  O      -2.470000     -2.138651      1.236454
  C      -3.006270     -1.140422      0.526152
  N      -3.591075     -0.111288      1.124613
  C      -4.155571      0.825769      0.323063
  N      -4.198146      0.856180     -0.993104
  C      -3.572450     -0.188731     -1.625497
  C      -3.545412     -0.256718     -3.035781
  C      -2.909664     -1.329721     -3.636361
  C      -2.310347     -2.315996     -2.826988
  N      -2.312100     -2.293026     -1.496579
  C      -2.935199     -1.241971     -0.905561
  C      -5.686974      0.182158      6.543049
  C      -5.544906     -1.351764      6.702607
  C      -6.682153     -2.112362      6.044991
  O      -6.481979     -2.092306      4.604423
  C      -7.478327     -1.681751      3.794570
  N      -8.590370     -1.151751      4.277315
  C      -9.541182     -0.788435      3.380506
  N      -9.506833     -0.926229      2.065868
  C      -8.344608     -1.435309      1.552938
  C      -8.172769     -1.566961      0.153439
  C      -6.981120     -2.087731     -0.324251
  C      -5.973338     -2.453956      0.586390
  N      -6.080265     -2.322641      1.910464
  C      -7.253895     -1.831601      2.382649
  H      -5.367591      5.062275      3.706477
  H      -5.951271      3.402483      3.660872
  H      -6.760662      5.212815      5.977093
  H      -7.671411      5.032994      4.464083
  H      -8.559343      3.420988      6.154267
  H      -6.913108      2.747750      6.381599
  H     -12.112718      2.617984      4.305490
  H     -11.035213      1.999349     -0.155586
  H      -8.811862      1.723940     -1.353286
  H      -6.716444      1.835470     -0.040226
  H      -1.337643     -0.694031      5.453551
  H      -3.002756     -0.896645      4.897442
  H      -0.650500     -1.834094      3.576389
  H      -1.178167     -0.450967      2.614770
  H      -3.617577     -1.733471      2.925848
  H      -2.512943     -3.122940      2.989100
  H      -4.641342      1.652942      0.849290
  H      -4.026188      0.535965     -3.610318
  H      -2.865632     -1.422235     -4.722369
  H      -1.804090     -3.166662     -3.293236
  H      -6.390275      0.396175      5.727012
  H      -6.174232      0.581483      7.456130
  H      -4.588526     -1.685443      6.271551
  H      -5.523724     -1.633121      7.767531
  H      -7.663003     -1.680160      6.282634
  H      -6.676135     -3.174088      6.334129
  H     -10.434227     -0.315991      3.804549
  H      -8.982172     -1.251824     -0.505584
  H      -6.808404     -2.211736     -1.394399
  H      -5.030133     -2.864867      0.216241
  N      -5.280721      0.917664      3.361213
  H      -4.790351      0.160252      2.857096
  H      -5.724431      1.494509      2.626334
  H      -6.087688      0.507077      3.839276
  N      -3.190278      3.075604      3.088005
  N      -2.860367      3.727623      2.228874
101
Coordinates from ORCA-job orca E -6588.506000969781
  N      -4.582574      3.791976      5.202352
  Mo     -3.865565      1.990759      4.716161
  N      -4.462414      0.917261      6.290811
  C      -3.596575      0.979450      7.464983
  C      -3.028877      2.388225      7.601041
  N      -2.434829      2.817417      6.302396
  C      -2.413678      4.291059      6.163445
  C      -3.831726      4.804329      5.911271
  C      -1.069886      2.238806      6.111884
  C      -0.958549      1.742556      4.665739
  N      -2.167329      0.983441      4.412235
  H      -3.770088      5.736836      5.316646
  H      -4.325568      5.079014      6.865426
  H      -1.775149      4.520056      5.299795
  H      -1.964340      4.761775      7.057069
  H      -0.049819      1.127785      4.544038
  H      -0.877447      2.592759      3.970842
  H      -0.966686      1.383745      6.793820
  H      -0.299355      2.980418      6.381396
  H      -4.153525      0.741811      8.390430
  H      -2.771572      0.241223      7.405640
  H      -3.845092      3.083316      7.837383
  H      -2.275277      2.451206      8.406576
  C      -5.675975      4.278069      4.381162
  C      -6.956782      4.561192      5.180828
  C      -7.572858      3.259914      5.684269
  O      -7.726169      2.345059      4.565300
  C      -8.880348      2.407770      3.856186
  N     -10.030034      2.584069      4.495235
  C     -11.153420      2.539382      3.747063
  N     -11.251727      2.359839      2.439879
  C     -10.068510      2.217794      1.768031
  C     -10.064545      2.029993      0.368572
  C      -8.849477      1.876076     -0.277926
  C      -7.660367      1.928118      0.469759
  N      -7.612635      2.106768      1.792262
  C      -8.807369      2.238382      2.440745
  C      -2.027699     -0.458615      4.593663
  C      -1.539838     -1.185696      3.314507
  C      -2.629143     -2.057314      2.683955
  O      -2.504363     -2.144145      1.237816
  C      -3.037225     -1.149216      0.521947
  N      -3.605787     -0.109847      1.116194
  C      -4.156975      0.833620      0.313815
  N      -4.204801      0.856748     -1.002118
  C      -3.603952     -0.203891     -1.632308
  C      -3.589570     -0.282652     -3.042564
  C      -2.978441     -1.370970     -3.640084
  C      -2.390192     -2.362529     -2.827856
  N      -2.380608     -2.329032     -1.498404
  C      -2.979708     -1.262824     -0.909835
  C      -5.694614      0.183816      6.520825
  C      -5.541672     -1.348274      6.686939
  C      -6.674165     -2.122097      6.036765
  O      -6.464360     -2.115644      4.597601
  C      -7.453863     -1.715651      3.776605
  N      -8.565834     -1.174164      4.246014
  C      -9.504570     -0.809738      3.337291
  N      -9.453343     -0.946366      2.023600
  C      -8.293029     -1.473480      1.525070
  C      -8.107231     -1.611246      0.127989
  C      -6.918804     -2.153339     -0.333965
  C      -5.930529     -2.539323      0.590588
  N      -6.051715     -2.403588      1.912534
  C      -7.219984     -1.885392      2.368580
  H      -5.368201      5.151715      3.771648
  H      -5.950095      3.496361      3.656565
  H      -6.762596      5.218393      6.043379
  H      -7.676689      5.083404      4.529283
  H      -8.544008      3.410874      6.172358
  H      -6.889498      2.746508      6.372351
  H     -12.091132      2.666656      4.297720
  H     -11.019018      1.997270     -0.157419
  H      -8.796870      1.712553     -1.354822
  H      -6.701582      1.823115     -0.044433
  H      -1.335235     -0.667443      5.431015
  H      -3.004859     -0.866901      4.893608
  H      -0.663940     -1.809334      3.545495
  H      -1.210767     -0.431527      2.586875
  H      -3.640194     -1.706406      2.927123
  H      -2.546880     -3.102682      3.006799
  H      -4.621877      1.674143      0.838031
  H      -4.060860      0.514393     -3.619121
  H      -2.944869     -1.472434     -4.725763
  H      -1.903408     -3.225958     -3.291632
  H      -6.396661      0.390908      5.701546
  H      -6.193022      0.581731      7.428725
  H      -4.585674     -1.679351      6.252796
  H      -5.511767     -1.622628      7.753472
  H      -7.658077     -1.691426      6.265820
  H      -6.664008     -3.181028      6.334802
  H     -10.401811     -0.335320      3.750598
  H      -8.904055     -1.285539     -0.541324
  H      -6.734068     -2.281895     -1.401644
  H      -4.992911     -2.973835      0.232897
  N      -5.288228      0.946510      3.366853
  H      -4.793340      0.209441      2.837180
  H      -5.760023      1.532268      2.654513
  H      -6.072583      0.512984      3.860972
  N      -3.201917      3.127120      3.103880
  N      -2.883125      3.799167      2.249524
101
Coordinates from ORCA-job orca E -6588.507793300210
  N      -4.588958      3.802933      5.208876
  Mo     -3.864772      2.004628      4.719585
  N      -4.462016      0.917055      6.289177
  C      -3.595818      0.968691      7.465289
  C      -3.029860      2.374818      7.610839
  N      -2.439144      2.814535      6.314393
  C      -2.424576      4.290262      6.187780
  C      -3.842833      4.801818      5.944173
  C      -1.072071      2.243591      6.118655
  C      -0.957357      1.764382      4.667497
  N      -2.161327      0.998864      4.402138
  H      -3.784823      5.748001      5.371437
  H      -4.339710      5.053212      6.903538
  H      -1.789640      4.529721      5.324236
  H      -1.975511      4.755380      7.084740
  H      -0.043155      1.158814      4.539155
  H      -0.882789      2.623971      3.983624
  H      -0.966656      1.379603      6.789119
  H      -0.305140      2.985023      6.399129
  H      -4.151767      0.724008      8.389475
  H      -2.770700      0.230694      7.399942
  H      -3.848999      3.064942      7.852670
  H      -2.275394      2.435422      8.415824
  C      -5.680614      4.312947      4.398789
  C      -6.963443      4.568103      5.204550
  C      -7.572252      3.252612      5.680877
  O      -7.718254      2.359070      4.544601
  C      -8.868056      2.426011      3.833444
  N     -10.018380      2.626504      4.463039
  C     -11.138457      2.590903      3.708472
  N     -11.231810      2.400461      2.402510
  C     -10.046267      2.235164      1.739198
  C     -10.035818      2.040390      0.340552
  C      -8.818919      1.867842     -0.297070
  C      -7.633174      1.906224      0.457509
  N      -7.592097      2.089108      1.779620
  C      -8.789146      2.241355      2.419280
  C      -2.016694     -0.442621      4.584806
  C      -1.551953     -1.169358      3.296050
  C      -2.653919     -2.040199      2.686568
  O      -2.549532     -2.137908      1.238992
  C      -3.073268     -1.138246      0.523291
  N      -3.613256     -0.083371      1.117322
  C      -4.145287      0.872928      0.316934
  N      -4.203924      0.892158     -0.998624
  C      -3.639938     -0.188337     -1.629664
  C      -3.644988     -0.275012     -3.039531
  C      -3.071667     -1.383016     -3.638599
  C      -2.501075     -2.386454     -2.828034
  N      -2.473879     -2.345807     -1.498924
  C      -3.035948     -1.260343     -0.908792
  C      -5.692953      0.180428      6.516242
  C      -5.536273     -1.350381      6.687662
  C      -6.669122     -2.131105      6.046152
  O      -6.458017     -2.137095      4.606708
  C      -7.439195     -1.742157      3.774591
  N      -8.552239     -1.188066      4.227029
  C      -9.476406     -0.821271      3.303291
  N      -9.405997     -0.959590      1.990913
  C      -8.245930     -1.503574      1.510404
  C      -8.041554     -1.647747      0.116344
  C      -6.855980     -2.211195     -0.325939
  C      -5.889681     -2.614799      0.614925
  N      -6.027905     -2.472943      1.934258
  C      -7.191934     -1.928863      2.370950
  H      -5.373835      5.208952      3.822383
  H      -5.946092      3.555649      3.645738
  H      -6.772743      5.205347      6.083004
  H      -7.687438      5.102486      4.567571
  H      -8.544704      3.388165      6.170796
  H      -6.884302      2.731120      6.358149
  H     -12.076997      2.738180      4.252934
  H     -10.987256      2.018986     -0.191839
  H      -8.761991      1.700870     -1.373372
  H      -6.672475      1.784789     -0.049865
  H      -1.309454     -0.650735      5.409811
  H      -2.987985     -0.851796      4.902291
  H      -0.669702     -1.791541      3.506334
  H      -1.242163     -0.412656      2.562714
  H      -3.658475     -1.679770      2.940397
  H      -2.575711     -3.083590      3.016667
  H      -4.584020      1.727112      0.843567
  H      -4.101349      0.531931     -3.614600
  H      -3.054267     -1.491172     -4.724151
  H      -2.044568     -3.265809     -3.293011
  H      -6.393755      0.382761      5.694296
  H      -6.198698      0.577201      7.420740
  H      -4.583746     -1.682676      6.246745
  H      -5.497187     -1.617794      7.755742
  H      -7.653260     -1.699533      6.272745
  H      -6.656808     -3.187965      6.351054
  H     -10.377047     -0.340739      3.702004
  H      -8.822566     -1.311293     -0.565968
  H      -6.656315     -2.344253     -1.390526
  H      -4.956333     -3.070368      0.272729
  N      -5.282102      0.942492      3.378456
  H      -4.777481      0.227073      2.827465
  H      -5.787353      1.527494      2.686587
  H      -6.039527      0.479590      3.886631
  N      -3.211045      3.148158      3.111940
  N      -2.905026      3.828822      2.259435
101
Coordinates from ORCA-job orca E -6588.509346112014
  N      -4.599532      3.816575      5.222451
  Mo     -3.864086      2.023893      4.721103
  N      -4.460874      0.915962      6.281736
  C      -3.594556      0.954127      7.459947
  C      -3.033947      2.359432      7.622276
  N      -2.448155      2.817904      6.330728
  C      -2.443781      4.295735      6.223136
  C      -3.864260      4.801256      5.989154
  C      -1.077493      2.259451      6.127249
  C      -0.957134      1.801876      4.670420
  N      -2.152414      1.025927      4.390137
  H      -3.813847      5.763720      5.443779
  H      -4.366779      5.021392      6.953648
  H      -1.813141      4.550546      5.360711
  H      -1.995807      4.751683      7.125497
  H      -0.035353      1.209260      4.534498
  H      -0.892820      2.672294      3.999314
  H      -0.967536      1.385095      6.783812
  H      -0.315697      3.001522      6.420109
  H      -4.149935      0.695732      8.380572
  H      -2.767815      0.218755      7.384038
  H      -3.857754      3.041136      7.873182
  H      -2.278481      2.415683      8.426573
  C      -5.691553      4.347369      4.424257
  C      -6.976047      4.571849      5.236118
  C      -7.572826      3.243727      5.691974
  O      -7.713590      2.368655      4.541437
  C      -8.860251      2.439591      3.829853
  N     -10.010324      2.665234      4.450897
  C     -11.127250      2.640046      3.689992
  N     -11.216968      2.439462      2.385171
  C     -10.030051      2.249931      1.729997
  C     -10.013136      2.052267      0.331575
  C      -8.794709      1.862062     -0.297640
  C      -7.612963      1.882122      0.464377
  N      -7.578070      2.066981      1.786373
  C      -8.776870      2.239990      2.417134
  C      -1.996124     -0.413825      4.574823
  C      -1.547884     -1.142145      3.280490
  C      -2.654505     -2.023891      2.696399
  O      -2.566587     -2.143263      1.248925
  C      -3.085189     -1.148458      0.523325
  N      -3.605855     -0.077574      1.106977
  C      -4.120790      0.881867      0.298775
  N      -4.182938      0.888873     -1.016768
  C      -3.647101     -0.212264     -1.637414
  C      -3.664354     -0.316154     -3.045767
  C      -3.120601     -1.444309     -3.635498
  C      -2.566583     -2.450204     -2.816802
  N      -2.527996     -2.393698     -1.488161
  C      -3.061543     -1.288890     -0.907418
  C      -5.688898      0.173154      6.502996
  C      -5.524356     -1.357361      6.667425
  C      -6.655964     -2.141257      6.028043
  O      -6.446440     -2.148966      4.588405
  C      -7.427525     -1.753573      3.758167
  N      -8.537886     -1.196068      4.212804
  C      -9.462009     -0.825119      3.290106
  N      -9.392270     -0.960045      1.977762
  C      -8.237160     -1.512045      1.495013
  C      -8.037229     -1.659328      0.100511
  C      -6.857832     -2.233088     -0.343445
  C      -5.893947     -2.647142      0.596037
  N      -6.028709     -2.504779      1.915502
  C      -7.185285     -1.946039      2.354036
  H      -5.388614      5.267662      3.885716
  H      -5.945506      3.615867      3.642326
  H      -6.787348      5.193019      6.126717
  H      -7.706506      5.113276      4.612722
  H      -8.545234      3.364668      6.185544
  H      -6.878297      2.717459      6.358684
  H     -12.066150      2.806975      4.228315
  H     -10.961001      2.045690     -0.207836
  H      -8.733259      1.697128     -1.374160
  H      -6.650707      1.744139     -0.035957
  H      -1.274109     -0.616639      5.388138
  H      -2.960157     -0.827544      4.909006
  H      -0.655571     -1.755090      3.474981
  H      -1.262564     -0.384719      2.538106
  H      -3.655463     -1.659477      2.957272
  H      -2.572575     -3.062389      3.040608
  H      -4.539544      1.749979      0.820349
  H      -4.106891      0.494009     -3.627291
  H      -3.113782     -1.566108     -4.719822
  H      -2.133771     -3.345459     -3.274276
  H      -6.389439      0.374743      5.680215
  H      -6.200783      0.561785      7.407742
  H      -4.574179     -1.683184      6.216429
  H      -5.475980     -1.627948      7.734292
  H      -7.641088     -1.712026      6.255261
  H      -6.639949     -3.197957      6.333208
  H     -10.362033     -0.344594      3.690096
  H      -8.817116     -1.318282     -0.580725
  H      -6.660487     -2.366545     -1.408562
  H      -4.965517     -3.112113      0.252767
  N      -5.267720      0.951415      3.373672
  H      -4.748247      0.265013      2.798877
  H      -5.803791      1.535867      2.702566
  H      -5.999412      0.450528      3.883708
  N      -3.217922      3.182951      3.123453
  N      -2.921914      3.873855      2.274610
101
Coordinates from ORCA-job orca E -6588.510594516189
  N      -4.603269      3.824726      5.233916
  Mo     -3.863380      2.032870      4.731870
  N      -4.453291      0.914974      6.291113
  C      -3.581068      0.943726      7.465049
  C      -3.022075      2.349067      7.634045
  N      -2.445738      2.815925      6.342110
  C      -2.448199      4.294652      6.246297
  C      -3.873011      4.795237      6.028063
  C      -1.074432      2.261431      6.129141
  C      -0.958019      1.814920      4.668799
  N      -2.149075      1.034380      4.384741
  H      -3.829671      5.772959      5.506623
  H      -4.376539      4.988763      6.999590
  H      -1.825290      4.559582      5.381218
  H      -1.996333      4.745317      7.149412
  H      -0.032616      1.229402      4.523544
  H      -0.902786      2.691365      4.005018
  H      -0.960723      1.381670      6.777649
  H      -0.313388      3.001739      6.425714
  H      -4.131349      0.677709      8.386521
  H      -2.754681      0.208961      7.378515
  H      -3.846424      3.026957      7.894703
  H      -2.261703      2.402430      8.433587
  C      -5.690821      4.380034      4.442681
  C      -6.986241      4.569733      5.248322
  C      -7.582401      3.224658      5.664850
  O      -7.707701      2.374673      4.490993
  C      -8.839763      2.458393      3.762804
  N      -9.994339      2.717781      4.357083
  C     -11.097037      2.702952      3.575981
  N     -11.168394      2.480208      2.274760
  C      -9.975694      2.254685      1.645730
  C      -9.937873      2.031822      0.250414
  C      -8.714277      1.806415     -0.352202
  C      -7.546980      1.817259      0.431542
  N      -7.532787      2.025298      1.750683
  C      -8.737134      2.232567      2.355627
  C      -1.987907     -0.405902      4.564064
  C      -1.568810     -1.127538      3.254390
  C      -2.692089     -1.999709      2.683679
  O      -2.621146     -2.119051      1.236198
  C      -3.121991     -1.110118      0.522191
  N      -3.611044     -0.033842      1.117822
  C      -4.101378      0.948261      0.323599
  N      -4.170641      0.970787     -0.989841
  C      -3.676734     -0.140721     -1.622678
  C      -3.713420     -0.233145     -3.029376
  C      -3.214749     -1.373203     -3.632646
  C      -2.684387     -2.401644     -2.828664
  N      -2.627909     -2.355823     -1.501791
  C      -3.118287     -1.240084     -0.907858
  C      -5.678340      0.169596      6.516018
  C      -5.508777     -1.359746      6.689042
  C      -6.644935     -2.150623      6.064648
  O      -6.440098     -2.178497      4.622966
  C      -7.418150     -1.785449      3.789053
  N      -8.519419     -1.203476      4.240600
  C      -9.440258     -0.829864      3.315648
  N      -9.374468     -0.978574      2.006556
  C      -8.229515     -1.560314      1.526511
  C      -8.035445     -1.728299      0.135776
  C      -6.869873     -2.338187     -0.303204
  C      -5.913479     -2.768372      0.636408
  N      -6.041083     -2.604155      1.951088
  C      -7.183758     -2.007209      2.385747
  H      -5.381105      5.332161      3.952071
  H      -5.926114      3.678436      3.619469
  H      -6.809165      5.168703      6.159429
  H      -7.713362      5.125068      4.632549
  H      -8.560129      3.329595      6.150356
  H      -6.892543      2.685893      6.326784
  H     -12.040140      2.898287      4.093604
  H     -10.874746      2.034374     -0.307328
  H      -8.637330      1.621782     -1.425228
  H      -6.580053      1.650174     -0.046691
  H      -1.247620     -0.612515      5.360893
  H      -2.945684     -0.821453      4.917237
  H      -0.672152     -1.744352      3.422967
  H      -1.300578     -0.362738      2.512930
  H      -3.687615     -1.624122      2.953995
  H      -2.618214     -3.038867      3.027474
  H      -4.488474      1.821639      0.856316
  H      -4.135896      0.594413     -3.598998
  H      -3.224760     -1.487159     -4.716344
  H      -2.287061     -3.306812     -3.296916
  H      -6.380678      0.364406      5.692861
  H      -6.192515      0.560204      7.418523
  H      -4.563189     -1.686675      6.228779
  H      -5.447749     -1.622785      7.757625
  H      -7.628269     -1.716303      6.289610
  H      -6.629392     -3.204008      6.383114
  H     -10.335523     -0.334165      3.714095
  H      -8.810204     -1.375901     -0.545702
  H      -6.677399     -2.489204     -1.364345
  H      -4.998772     -3.268287      0.297599
  N      -5.261958      0.946062      3.392324
  H      -4.729533      0.288213      2.790230
  H      -5.837249      1.530152      2.745730
  H      -5.962907      0.406249      3.913730
  N      -3.227219      3.186525      3.130130
  N      -2.944112      3.871282      2.276265
101
Coordinates from ORCA-job orca E -6588.511920637287
  N      -4.616285      3.835639      5.234415
  Mo     -3.871956      2.043835      4.731729
  N      -4.452142      0.913952      6.289554
  C      -3.573639      0.933499      7.459624
  C      -3.019501      2.339846      7.636355
  N      -2.454548      2.819175      6.343855
  C      -2.466484      4.299114      6.259968
  C      -3.894325      4.792545      6.055074
  C      -1.081671      2.273481      6.120440
  C      -0.968209      1.837213      4.657384
  N      -2.152940      1.046814      4.369908
  H      -3.859998      5.784011      5.558454
  H      -4.399301      4.957696      7.031891
  H      -1.852133      4.575080      5.392243
  H      -2.011730      4.745155      7.164072
  H      -0.037102      1.262554      4.504218
  H      -0.924985      2.718671      3.999687
  H      -0.961544      1.388481      6.760617
  H      -0.323023      3.014601      6.420132
  H      -4.117638      0.656901      8.381954
  H      -2.745977      0.201942      7.359995
  H      -3.846546      3.010090      7.908333
  H      -2.254005      2.391651      8.430804
  C      -5.704508      4.411541      4.457349
  C      -7.000445      4.567800      5.270683
  C      -7.572311      3.212004      5.673011
  O      -7.692942      2.379117      4.489201
  C      -8.835418      2.460835      3.776049
  N      -9.986698      2.729015      4.382814
  C     -11.099641      2.720430      3.612275
  N     -11.184517      2.498717      2.310551
  C      -9.995323      2.267680      1.668423
  C      -9.970746      2.058760      0.271112
  C      -8.749592      1.837737     -0.345156
  C      -7.572862      1.835101      0.427792
  N      -7.546363      2.029906      1.748864
  C      -8.747158      2.235154      2.365698
  C      -1.982896     -0.390545      4.558941
  C      -1.575519     -1.118134      3.249999
  C      -2.697547     -2.001374      2.700808
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  C      -3.118266     -1.144983      0.519514
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  C      -4.096389      0.918650      0.282088
  N      -4.141131      0.927259     -1.036691
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  C      -3.657482     -0.307342     -3.061381
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  N      -2.603288     -2.421923     -1.488003
  C      -3.097693     -1.293788     -0.912675
  C      -5.672743      0.160971      6.512205
  C      -5.492748     -1.368287      6.669052
  C      -6.631284     -2.159286      6.049644
  O      -6.439488     -2.169735      4.608419
  C      -7.425405     -1.776482      3.784020
  N      -8.530323     -1.216241      4.239513
  C      -9.451465     -0.840989      3.317060
  N      -9.378723     -0.967922      2.005241
  C      -8.232975     -1.528758      1.522648
  C      -8.033276     -1.676585      0.128871
  C      -6.866949     -2.268831     -0.314575
  C      -5.918683     -2.705853      0.625710
  N      -6.052179     -2.560788      1.944276
  C      -7.192335     -1.977245      2.381647
  H      -5.398028      5.390238      4.015828
  H      -5.921189      3.741745      3.601571
  H      -6.825848      5.151462      6.189683
  H      -7.738311      5.125029      4.671287
  H      -8.548126      3.298933      6.168691
  H      -6.867509      2.673936      6.318697
  H     -12.039570      2.922006      4.140881
  H     -10.914045      2.072919     -0.278723
  H      -8.681500      1.670665     -1.420967
  H      -6.608171      1.669813     -0.060508
  H      -1.230777     -0.589476      5.345620
  H      -2.933873     -0.808472      4.928028
  H      -0.672364     -1.725330      3.409193
  H      -1.326515     -0.355247      2.499021
  H      -3.691963     -1.617485      2.965379
  H      -2.624385     -3.035191      3.065476
  H      -4.493915      1.798482      0.803331
  H      -4.068085      0.517989     -3.648689
  H      -3.149220     -1.587083     -4.730532
  H      -2.240972     -3.398735     -3.269973
  H      -6.376824      0.357272      5.691146
  H      -6.190045      0.539361      7.417746
  H      -4.551913     -1.683658      6.190767
  H      -5.415093     -1.641401      7.732766
  H      -7.615984     -1.736009      6.287916
  H      -6.604536     -3.214616      6.355581
  H     -10.351447     -0.370262      3.718710
  H      -8.804147     -1.325359     -0.552055
  H      -6.668132     -2.403964     -1.379272
  H      -5.006549     -3.199582      0.284352
  N      -5.259697      0.944192      3.394971
  H      -4.716281      0.314262      2.770969
  H      -5.865511      1.522153      2.769739
  H      -5.929768      0.370048      3.918830
  N      -3.246724      3.189591      3.122690
  N      -2.980108      3.869342      2.257869
101
Coordinates from ORCA-job orca E -6588.511748933259
  N      -4.635670      3.833543      5.219235
  Mo     -3.885743      2.036595      4.730165
  N      -4.458384      0.905273      6.291775
  C      -3.578099      0.928660      7.460532
  C      -3.031438      2.337995      7.635701
  N      -2.474434      2.820033      6.341658
  C      -2.493731      4.298841      6.254926
  C      -3.923677      4.782169      6.053724
  C      -1.099002      2.282581      6.116022
  C      -0.984317      1.848928      4.653476
  N      -2.160267      1.043011      4.361476
  H      -3.899027      5.778073      5.573622
  H      -4.431234      4.927374      7.029781
  H      -1.885489      4.575968      5.383742
  H      -2.037724      4.748865      7.155642
  H      -0.045441      1.287553      4.497356
  H      -0.953044      2.732856      3.998911
  H      -0.973136      1.397302      6.754101
  H      -0.342774      3.027027      6.414805
  H      -4.119598      0.648465      8.382553
  H      -2.746414      0.202378      7.357569
  H      -3.863005      3.000839      7.911532
  H      -2.262773      2.394954      8.426786
  C      -5.728720      4.419362      4.457040
  C      -7.021015      4.562532      5.275745
  C      -7.581091      3.222975      5.697609
  O      -7.717995      2.390056      4.527555
  C      -8.871574      2.490081      3.832497
  N     -10.003274      2.797477      4.450618
  C     -11.122918      2.824104      3.692389
  N     -11.230107      2.611099      2.391314
  C     -10.058609      2.344839      1.737364
  C     -10.049716      2.154952      0.339423
  C      -8.842354      1.904400     -0.289843
  C      -7.663972      1.849034      0.472975
  N      -7.623202      2.026141      1.794591
  C      -8.809018      2.263351      2.422177
  C      -1.964125     -0.390154      4.549868
  C      -1.556635     -1.103907      3.235160
  C      -2.650448     -2.013997      2.687965
  O      -2.577086     -2.166655      1.241123
  C      -3.095049     -1.191181      0.492579
  N      -3.644382     -0.127659      1.052933
  C      -4.136398      0.820268      0.222679
  N      -4.158828      0.819857     -1.097125
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  C      -3.609786     -0.396890     -3.104796
  C      -3.061907     -1.522080     -3.673042
  C      -2.528263     -2.514368     -2.830431
  N      -2.513256     -2.447402     -1.499661
  C      -3.051347     -1.345014     -0.939241
  C      -5.678501      0.150826      6.515017
  C      -5.502763     -1.378786      6.675103
  C      -6.641373     -2.163940      6.052501
  O      -6.439085     -2.191697      4.610509
  C      -7.409224     -1.785766      3.773248
  N      -8.512002     -1.200199      4.215654
  C      -9.415006     -0.797564      3.281301
  N      -9.326693     -0.911240      1.966031
  C      -8.182379     -1.498940      1.496173
  C      -7.966223     -1.633405      0.100167
  C      -6.806272     -2.254464     -0.331516
  C      -5.880952     -2.736934      0.623295
  N      -6.027608     -2.603267      1.945953
  C      -7.160886     -1.987619      2.371216
  H      -5.432329      5.403653      4.050916
  H      -5.933627      3.774682      3.595173
  H      -6.831951      5.148908      6.179380
  H      -7.773821      5.107376      4.690427
  H      -8.552238      3.312477      6.200215
  H      -6.864546      2.698711      6.334093
  H     -12.046486      3.056309      4.231313
  H     -10.992335      2.210582     -0.202882
  H      -8.785954      1.757301     -1.368078
  H      -6.708378      1.657979     -0.022455
  H      -1.197252     -0.573974      5.324249
  H      -2.898312     -0.828827      4.930876
  H      -0.638878     -1.688189      3.382068
  H      -1.338940     -0.330263      2.487458
  H      -3.649688     -1.662365      2.946085
  H      -2.542885     -3.035284      3.060243
  H      -4.568814      1.680160      0.732726
  H      -4.037476      0.404313     -3.703917
  H      -3.035808     -1.651096     -4.758016
  H      -2.092369     -3.406992     -3.269287
  H      -6.379399      0.343158      5.689227
  H      -6.200491      0.530957      7.418120
  H      -4.564158     -1.697991      6.194414
  H      -5.426382     -1.649770      7.738590
  H      -7.622377     -1.726044      6.280179
  H      -6.627195     -3.216256      6.367659
  H     -10.313039     -0.303704      3.674211
  H      -8.721664     -1.249548     -0.592189
  H      -6.595606     -2.379491     -1.398609
  H      -4.978572     -3.257731      0.290767
  N      -5.252444      0.919300      3.393414
  H      -4.696226      0.320965      2.751456
  H      -5.884369      1.484528      2.786921
  H      -5.886198      0.308878      3.911505
  N      -3.267468      3.161770      3.105999
  N      -3.012150      3.828069      2.220624
101
Coordinates from ORCA-job orca E -6588.513686613904
  N      -4.637086      3.842426      5.239862
  Mo     -3.881546      2.048669      4.743364
  N      -4.447832      0.904091      6.299905
  C      -3.563718      0.921091      7.465434
  C      -3.022020      2.331842      7.652921
  N      -2.471919      2.829341      6.360644
  C      -2.501333      4.308681      6.287146
  C      -3.936666      4.781134      6.096242
  C      -1.094480      2.299547      6.125511
  C      -0.979711      1.873498      4.659694
  N      -2.151770      1.062812      4.366268
  H      -3.920957      5.788237      5.638316
  H      -4.446598      4.899205      7.075240
  H      -1.900262      4.596171      5.413899
  H      -2.043286      4.754227      7.189393
  H      -0.038087      1.319060      4.498498
  H      -0.955119      2.760154      4.007620
  H      -0.964888      1.411163      6.759155
  H      -0.339198      3.045728      6.427673
  H      -4.101316      0.628412      8.386649
  H      -2.728810      0.200477      7.351200
  H      -3.854641      2.988363      7.939522
  H      -2.250034      2.384579      8.441344
  C      -5.728484      4.429034      4.479120
  C      -7.026263      4.547341      5.288474
  C      -7.583803      3.188304      5.677750
  O      -7.721119      2.376677      4.481122
  C      -8.855625      2.488585      3.762559
  N      -9.995729      2.817545      4.345696
  C     -11.089083      2.847743      3.554711
  N     -11.161535      2.616359      2.254497
  C      -9.978883      2.324637      1.637228
  C      -9.929651      2.108199      0.242608
  C      -8.709908      1.828794     -0.345756
  C      -7.559450      1.772420      0.451307
  N      -7.555347      1.974213      1.771067
  C      -8.755636      2.239794      2.358421
  C      -1.962784     -0.372348      4.543341
  C      -1.590347     -1.090357      3.216655
  C      -2.728496     -1.971947      2.694666
  O      -2.670327     -2.143569      1.248283
  C      -3.148358     -1.145017      0.501733
  N      -3.628788     -0.041604      1.064995
  C      -4.076016      0.941740      0.241664
  N      -4.113767      0.942892     -1.074262
  C      -3.643466     -0.201866     -1.675342
  C      -3.655999     -0.319660     -3.082983
  C      -3.181658     -1.489234     -3.656484
  C      -2.700047     -2.522367     -2.821392
  N      -2.665520     -2.453302     -1.493088
  C      -3.131065     -1.307573     -0.928186
  C      -5.663282      0.142047      6.520969
  C      -5.467000     -1.386636      6.673911
  C      -6.603484     -2.186113      6.063512
  O      -6.409662     -2.211557      4.622216
  C      -7.392004     -1.809544      3.798840
  N      -8.488242     -1.227057      4.259430
  C      -9.408479     -0.832291      3.341374
  N      -9.343595     -0.955328      2.027829
  C      -8.206415     -1.542112      1.539122
  C      -8.015987     -1.689873      0.143343
  C      -6.861927     -2.309832     -0.306973
  C      -5.915874     -2.775290      0.629002
  N      -6.039081     -2.630161      1.949853
  C      -7.166889     -2.018280      2.393867
  H      -5.437098      5.420569      4.099669
  H      -5.918632      3.802165      3.606007
  H      -6.851562      5.121221      6.209624
  H      -7.772296      5.102158      4.699722
  H      -8.552692      3.271238      6.184089
  H      -6.868647      2.638774      6.306392
  H     -12.021762      3.098844      4.063042
  H     -10.851635      2.165774     -0.327924
  H      -8.621152      1.660028     -1.419118
  H      -6.596990      1.559265     -0.014127
  H      -1.184984     -0.572133      5.302927
  H      -2.899206     -0.798395      4.936951
  H      -0.680349     -1.694694      3.342526
  H      -1.369790     -0.320621      2.466079
  H      -3.715974     -1.572059      2.965008
  H      -2.663618     -3.001994      3.072643
  H      -4.445689      1.837489      0.754994
  H      -4.040857      0.513404     -3.676545
  H      -3.174951     -1.622211     -4.739436
  H      -2.324208     -3.452131     -3.265050
  H      -6.366512      0.332727      5.696286
  H      -6.187887      0.514174      7.426578
  H      -4.529042     -1.690216      6.182401
  H      -5.374627     -1.662164      7.735593
  H      -7.589702     -1.761373      6.296239
  H      -6.573955     -3.238677      6.381899
  H     -10.300693     -0.339814      3.749010
  H      -8.786295     -1.316154     -0.534634
  H      -6.672016     -2.445044     -1.373773
  H      -5.015684     -3.290180      0.281809
  N      -5.237588      0.935181      3.389967
  H      -4.671392      0.369536      2.728859
  H      -5.890382      1.498168      2.805273
  H      -5.849447      0.289916      3.891803
  N      -3.265572      3.176268      3.118506
  N      -3.008756      3.837255      2.234099
101
Coordinates from ORCA-job orca E -6588.513609941118
  N      -4.616381      3.865607      5.263220
  Mo     -3.871393      2.071359      4.759721
  N      -4.444333      0.916265      6.304628
  C      -3.562809      0.916080      7.470876
  C      -3.011028      2.325044      7.675188
  N      -2.454566      2.827947      6.387599
  C      -2.472448      4.306869      6.329921
  C      -3.911906      4.782880      6.150793
  C      -1.080401      2.286962      6.153585
  C      -0.969764      1.872574      4.681079
  N      -2.146047      1.076159      4.382069
  H      -3.893926      5.807718      5.719235
  H      -4.421039      4.874435      7.135224
  H      -1.871473      4.603160      5.458750
  H      -2.010337      4.742196      7.237046
  H      -0.033216      1.310320      4.516436
  H      -0.936673      2.765384      4.033900
  H      -0.959681      1.392335      6.783329
  H      -0.318228      3.024292      6.463799
  H      -4.103057      0.616817      8.388448
  H      -2.731567      0.192943      7.352357
  H      -3.836619      2.987748      7.966541
  H      -2.239944      2.362833      8.466656
  C      -5.699879      4.481380      4.503615
  C      -7.010199      4.572619      5.304603
  C      -7.564426      3.186907      5.648757
  O      -7.670919      2.398523      4.426638
  C      -8.807002      2.507292      3.709518
  N      -9.954881      2.812208      4.304092
  C     -11.069141      2.812299      3.528047
  N     -11.159132      2.558951      2.232918
  C      -9.972554      2.288035      1.601857
  C      -9.954470      2.036184      0.207016
  C      -8.736528      1.775807     -0.398112
  C      -7.556748      1.775922      0.383529
  N      -7.526929      2.007726      1.700959
  C      -8.723490      2.251174      2.305453
  C      -1.960218     -0.362173      4.551379
  C      -1.596349     -1.073570      3.220111
  C      -2.738055     -1.952286      2.700634
  O      -2.684766     -2.124619      1.255548
  C      -3.167781     -1.130419      0.508978
  N      -3.653083     -0.030480      1.067282
  C      -4.109432      0.940986      0.238216
  N      -4.153153      0.930817     -1.076314
  C      -3.676690     -0.209085     -1.670581
  C      -3.693911     -0.336541     -3.076368
  C      -3.211005     -1.500913     -3.643269
  C      -2.717726     -2.520594     -2.803541
  N      -2.680524     -2.442506     -1.477115
  C      -3.153239     -1.300514     -0.918694
  C      -5.659138      0.150169      6.510101
  C      -5.462058     -1.377439      6.664562
  C      -6.598190     -2.176236      6.049701
  O      -6.408311     -2.198688      4.605224
  C      -7.398858     -1.802355      3.785480
  N      -8.499973     -1.244421      4.254256
  C      -9.430653     -0.869888      3.343751
  N      -9.370978     -0.994775      2.032287
  C      -8.231516     -1.558907      1.534618
  C      -8.050353     -1.718461      0.141981
  C      -6.892757     -2.319966     -0.315219
  C      -5.935349     -2.752616      0.608015
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  C      -7.182654     -2.006798      2.377582
  H      -5.394970      5.498850      4.162261
  H      -5.885017      3.879754      3.588575
  H      -6.849676      5.127563      6.252280
  H      -7.754482      5.142128      4.718202
  H      -8.542909      3.241473      6.142393
  H      -6.857836      2.628334      6.277539
  H     -12.007213      3.043989      4.047539
  H     -10.901009      2.049249     -0.351301
  H      -8.672668      1.579305     -1.473668
  H      -6.593652      1.579044     -0.094083
  H      -1.176932     -0.566341      5.306630
  H      -2.895963     -0.791317      4.948532
  H      -0.685291     -1.682069      3.336697
  H      -1.378233     -0.296826      2.474618
  H      -3.726269     -1.553109      2.968227
  H      -2.673158     -2.980673      3.081617
  H      -4.482125      1.836622      0.741560
  H      -4.088299      0.485250     -3.673270
  H      -3.206756     -1.640704     -4.724428
  H      -2.335189     -3.446682     -3.241871
  H      -6.352671      0.339980      5.677714
  H      -6.193259      0.522151      7.410815
  H      -4.522981     -1.680557      6.175905
  H      -5.369703     -1.654455      7.726461
  H      -7.583275     -1.749418      6.281665
  H      -6.570948     -3.230429      6.366065
  H     -10.330450     -0.410449      3.760557
  H      -8.829652     -1.372478     -0.525715
  H      -6.709683     -2.465330     -1.377579
  H      -5.031629     -3.250741      0.254193
  N      -5.220591      0.974895      3.393777
  H      -4.648204      0.446150      2.703220
  H      -5.899292      1.543176      2.840280
  H      -5.810019      0.293489      3.887931
  N      -3.246576      3.197023      3.139007
  N      -2.973429      3.849337      2.262992
101
Coordinates from ORCA-job orca E -6588.515289234508
  N      -4.638197      3.855460      5.253603
  Mo     -3.879462      2.061066      4.758886
  N      -4.441243      0.903853      6.307262
  C      -3.554354      0.908571      7.470010
  C      -3.014966      2.319269      7.672665
  N      -2.470762      2.832886      6.383731
  C      -2.509999      4.311624      6.325873
  C      -3.952097      4.769461      6.152049
  C      -1.090493      2.311816      6.141137
  C      -0.977799      1.894974      4.673341
  N      -2.143146      1.079483      4.378729
  H      -3.949355      5.797680      5.736989
  H      -4.464315      4.838379      7.135907
  H      -1.919269      4.612922      5.450011
  H      -2.048428      4.752992      7.228821
  H      -0.032108      1.348500      4.506422
  H      -0.961313      2.784844      4.025340
  H      -0.954230      1.421256      6.769827
  H      -0.338481      3.059067      6.445714
  H      -4.087747      0.603126      8.389176
  H      -2.716713      0.193252      7.344903
  H      -3.846985      2.971132      7.970888
  H      -2.239764      2.364184      8.458584
  C      -5.725998      4.468580      4.503395
  C      -7.034307      4.542096      5.306598
  C      -7.574089      3.161286      5.658293
  O      -7.690989      2.375285      4.441555
  C      -8.822682      2.499245      3.723723
  N      -9.960953      2.839967      4.309975
  C     -11.061994      2.875348      3.524778
  N     -11.144322      2.632505      2.228033
  C      -9.964107      2.327191      1.606042
  C      -9.928295      2.095814      0.212409
  C      -8.712566      1.805275     -0.380674
  C      -7.552014      1.751652      0.411264
  N      -7.537203      1.965387      1.728388
  C      -8.732487      2.242290      2.319953
  C      -1.940824     -0.355044      4.543046
  C      -1.587198     -1.057422      3.204507
  C      -2.728826     -1.934529      2.692348
  O      -2.675013     -2.119602      1.248410
  C      -3.149764     -1.129911      0.490763
  N      -3.629030     -0.019075      1.036667
  C      -4.076583      0.948357      0.197243
  N      -4.117638      0.924770     -1.118057
  C      -3.649153     -0.227391     -1.700225
  C      -3.667392     -0.371803     -3.105438
  C      -3.195162     -1.548819     -3.659946
  C      -2.710743     -2.563596     -2.808522
  N      -2.672668     -2.470069     -1.482088
  C      -3.135223     -1.315921     -0.935924
  C      -5.654351      0.135038      6.514157
  C      -5.456050     -1.392228      6.667318
  C      -6.600521     -2.192502      6.070050
  O      -6.423168     -2.220371      4.625043
  C      -7.413942     -1.817978      3.810647
  N      -8.512375     -1.254663      4.279593
  C      -9.437125     -0.859595      3.368318
  N      -9.372469     -0.963444      2.052992
  C      -8.235038     -1.533293      1.556217
  C      -8.046201     -1.666032      0.158240
  C      -6.892017     -2.272775     -0.300532
  C      -5.945571     -2.742750      0.629563
  N      -6.068012     -2.611487      1.951562
  C      -7.194280     -2.010394      2.403634
  H      -5.433816      5.490155      4.183512
  H      -5.901643      3.883605      3.585701
  H      -6.874554      5.098191      6.246225
  H      -7.785606      5.100665      4.725916
  H      -8.547401      3.213500      6.161886
  H      -6.857396      2.607944      6.276082
  H     -11.993597      3.135685      4.037263
  H     -10.857843      2.152141     -0.354616
  H      -8.634347      1.627655     -1.453983
  H      -6.591213      1.529629     -0.057762
  H      -1.146569     -0.553912      5.286351
  H      -2.866219     -0.793244      4.950410
  H      -0.673750     -1.661832      3.307930
  H      -1.381531     -0.276547      2.461168
  H      -3.713922     -1.530616      2.956994
  H      -2.666727     -2.958900      3.080338
  H      -4.446822      1.851372      0.694253
  H      -4.054870      0.447570     -3.711910
  H      -3.192309     -1.701744     -4.740563
  H      -2.336565     -3.499097     -3.236984
  H      -6.348402      0.325111      5.681856
  H      -6.188370      0.503979      7.415444
  H      -4.524092     -1.694824      6.165347
  H      -5.349152     -1.667621      7.728564
  H      -7.582756     -1.765672      6.310812
  H      -6.570853     -3.244491      6.390006
  H     -10.333484     -0.393637      3.784336
  H      -8.817743     -1.293045     -0.514719
  H      -6.703282     -2.396852     -1.369154
  H      -5.045203     -3.248805      0.274994
  N      -5.210346      0.936432      3.391438
  H      -4.625294      0.438436      2.688776
  H      -5.917935      1.485094      2.850137
  H      -5.763279      0.219914      3.878092
  N      -3.266540      3.175781      3.126363
  N      -3.008992      3.821395      2.233894
101
Coordinates from ORCA-job orca E -6588.515582829103
  N      -4.640531      3.864748      5.258681
  Mo     -3.881122      2.070186      4.766391
  N      -4.449032      0.905161      6.305319
  C      -3.571452      0.905343      7.473735
  C      -3.035076      2.317863      7.689775
  N      -2.482675      2.837403      6.407123
  C      -2.520825      4.315554      6.351730
  C      -3.964776      4.768864      6.173069
  C      -1.100625      2.317634      6.174046
  C      -0.978248      1.906297      4.702823
  N      -2.141731      1.090647      4.396126
  H      -3.966311      5.801576      5.775280
  H      -4.481667      4.816887      7.153455
  H      -1.928409      4.619492      5.477718
  H      -2.063100      4.757431      7.256494
  H      -0.030593      1.362202      4.540973
  H      -0.957275      2.800216      4.058131
  H      -0.967843      1.425043      6.802437
  H      -0.348690      3.064926      6.484228
  H      -4.110799      0.591858      8.386803
  H      -2.729912      0.195193      7.348427
  H      -3.868706      2.966974      7.987850
  H      -2.264484      2.357137      8.480889
  C      -5.730210      4.476780      4.513886
  C      -7.036132      4.552162      5.317778
  C      -7.570340      3.185770      5.692630
  O      -7.707533      2.393103      4.489629
  C      -8.845085      2.526586      3.778144
  N      -9.973404      2.901035      4.361921
  C     -11.075256      2.954791      3.576391
  N     -11.165301      2.703626      2.280258
  C      -9.994055      2.364422      1.660708
  C      -9.963831      2.122638      0.266861
  C      -8.754748      1.798961     -0.323917
  C      -7.596011      1.721225      0.471203
  N      -7.576051      1.943599      1.789026
  C      -8.765094      2.253642      2.377055
  C      -1.935286     -0.345034      4.544974
  C      -1.592497     -1.035607      3.197031
  C      -2.744924     -1.898396      2.684600
  O      -2.682827     -2.099264      1.242500
  C      -3.144217     -1.118237      0.463082
  N      -3.616201      0.010209      0.981928
  C      -4.054988      0.963503      0.118000
  N      -4.091843      0.910621     -1.197660
  C      -3.627383     -0.258151     -1.753396
  C      -3.640173     -0.433037     -3.157139
  C      -3.173187     -1.626773     -3.683460
  C      -2.699211     -2.627770     -2.805597
  N      -2.666480     -2.504939     -1.480468
  C      -3.123973     -1.334579     -0.961433
  C      -5.660602      0.129711      6.495511
  C      -5.452695     -1.396696      6.644901
  C      -6.589306     -2.198783      6.038211
  O      -6.399419     -2.231644      4.594479
  C      -7.383860     -1.823548      3.774374
  N      -8.481945     -1.250602      4.244076
  C      -9.408214     -0.857191      3.333844
  N      -9.350213     -0.974525      2.020944
  C      -8.212941     -1.556057      1.521924
  C      -8.033612     -1.710268      0.127612
  C      -6.880539     -2.330565     -0.331150
  C      -5.925493     -2.789869      0.593943
  N      -6.039891     -2.640123      1.912226
  C      -7.165659     -2.027229      2.365607
  H      -5.447359      5.494354      4.200470
  H      -5.905544      3.896122      3.605332
  H      -6.871729      5.120700      6.240474
  H      -7.795519      5.094645      4.737171
  H      -8.537004      3.247835      6.205799
  H      -6.844625      2.639390      6.303613
  H     -11.998340      3.244050      4.086354
  H     -10.890993      2.197880     -0.303281
  H      -8.680681      1.613050     -1.398443
  H      -6.640711      1.473190      0.004705
  H      -1.133171     -0.550662      5.278001
  H      -2.856828     -0.789121      4.955615
  H      -0.684460     -1.650497      3.289866
  H      -1.383707     -0.247846      2.461040
  H      -3.727248     -1.475417      2.939705
  H      -2.701048     -2.922543      3.084058
  H      -4.421295      1.880755      0.592825
  H      -4.019312      0.377480     -3.784385
  H      -3.165756     -1.803339     -4.761635
  H      -2.328578     -3.575974     -3.210726
  H      -6.341558      0.316689      5.651466
  H      -6.210165      0.493025      7.391122
  H      -4.516599     -1.692596      6.145076
  H      -5.349867     -1.675656      7.704373
  H      -7.573565     -1.768360      6.267909
  H      -6.563108     -3.249614      6.362290
  H     -10.304975     -0.381336      3.752387
  H      -8.812265     -1.346452     -0.541134
  H      -6.700739     -2.473075     -1.395721
  H      -5.026144     -3.306202      0.240588
  N      -5.184479      0.966333      3.367163
  H      -4.594901      0.498517      2.651531
  H      -5.887416      1.515005      2.840588
  H      -5.721540      0.232104      3.824356
  N      -3.253914      3.182695      3.135637
  N      -2.982341      3.821344      2.240851
101
Coordinates from ORCA-job orca E -6588.516556292157
  N      -4.648482      3.866053      5.269078
  Mo     -3.884716      2.071253      4.774692
  N      -4.439112      0.900292      6.310637
  C      -3.553799      0.896675      7.473047
  C      -3.024190      2.308764      7.694767
  N      -2.483812      2.843899      6.412474
  C      -2.538800      4.322125      6.364773
  C      -3.986036      4.760969      6.197573
  C      -1.098145      2.338950      6.166030
  C      -0.981582      1.926981      4.697342
  N      -2.138948      1.101780      4.401822
  H      -4.001613      5.800663      5.822212
  H      -4.501302      4.781930      7.179372
  H      -1.957596      4.633532      5.486136
  H      -2.077686      4.765304      7.266811
  H      -0.030268      1.390276      4.530436
  H      -0.971683      2.818574      4.051019
  H      -0.950634      1.448701      6.793201
  H      -0.353477      3.093930      6.470585
  H      -4.084264      0.573351      8.387767
  H      -2.707571      0.193395      7.336772
  H      -3.858731      2.951583      8.004560
  H      -2.247972      2.345886      8.479795
  C      -5.743441      4.479803      4.534072
  C      -7.050300      4.529553      5.341859
  C      -7.571563      3.144575      5.688964
  O      -7.705493      2.371319      4.465658
  C      -8.832810      2.525682      3.745888
  N      -9.960139      2.905594      4.325036
  C     -11.054292      2.970570      3.533869
  N     -11.137428      2.723363      2.238084
  C      -9.966763      2.375159      1.624107
  C      -9.927845      2.129886      0.233404
  C      -8.719730      1.791902     -0.348659
  C      -7.569153      1.704965      0.451224
  N      -7.556572      1.932654      1.765381
  C      -8.745554      2.255227      2.345217
  C      -1.919798     -0.331213      4.544871
  C      -1.588486     -1.018881      3.192248
  C      -2.747879     -1.875959      2.690678
  O      -2.689946     -2.095600      1.250793
  C      -3.146288     -1.121407      0.462992
  N      -3.606395      0.014980      0.970621
  C      -4.045813      0.957979      0.098208
  N      -4.090722      0.889335     -1.214933
  C      -3.632820     -0.285700     -1.757774
  C      -3.649031     -0.474529     -3.157159
  C      -3.184728     -1.671737     -3.671541
  C      -2.711702     -2.663121     -2.785880
  N      -2.677238     -2.528255     -1.463653
  C      -3.131457     -1.353592     -0.956996
  C      -5.647786      0.118707      6.492715
  C      -5.435411     -1.406319      6.636761
  C      -6.577683     -2.209333      6.042472
  O      -6.404970     -2.234701      4.597267
  C      -7.400491     -1.825468      3.791613
  N      -8.500229     -1.270780      4.273567
  C      -9.434534     -0.871979      3.372939
  N      -9.382209     -0.968541      2.056565
  C      -8.243333     -1.532098      1.546113
  C      -8.067743     -1.661334      0.146527
  C      -6.909667     -2.253737     -0.326959
  C      -5.945394     -2.712815      0.590040
  N      -6.057702     -2.591127      1.913631
  C      -7.188191     -2.004248      2.380265
  H      -5.471016      5.505915      4.238586
  H      -5.918060      3.916267      3.613342
  H      -6.892428      5.086617      6.279555
  H      -7.814111      5.078458      4.766139
  H      -8.536429      3.187110      6.209886
  H      -6.840300      2.585056      6.287594
  H     -11.977236      3.265375      4.039359
  H     -10.848449      2.212167     -0.340523
  H      -8.639971      1.600371     -1.419285
  H      -6.615007      1.444204     -0.009781
  H      -1.107773     -0.529580      5.267616
  H      -2.832176     -0.783246      4.967593
  H      -0.682705     -1.636571      3.276565
  H      -1.381670     -0.230811      2.456319
  H      -3.724011     -1.441654      2.941766
  H      -2.714176     -2.894480      3.101796
  H      -4.404213      1.882694      0.562619
  H      -4.027361      0.329127     -3.790897
  H      -3.178950     -1.858777     -4.746349
  H      -2.343068     -3.613786     -3.182477
  H      -6.323630      0.308945      5.645432
  H      -6.201075      0.476024      7.387632
  H      -4.503040     -1.697862      6.127696
  H      -5.320547     -1.688322      7.694824
  H      -7.561025     -1.784919      6.285488
  H      -6.544616     -3.260709      6.361656
  H     -10.329741     -0.404848      3.800744
  H      -8.852072     -1.296408     -0.515951
  H      -6.732254     -2.373777     -1.397656
  H      -5.039895     -3.204433      0.224109
  N      -5.181047      0.953248      3.368602
  H      -4.584831      0.530253      2.631574
  H      -5.918373      1.486001      2.863446
  H      -5.679717      0.178089      3.809441
  N      -3.269158      3.176275      3.133128
  N      -3.002714      3.802944      2.227002
101
Coordinates from ORCA-job orca E -6588.516991860003
  N      -4.648261      3.870882      5.259308
  Mo     -3.888634      2.073038      4.773662
  N      -4.444653      0.904390      6.305495
  C      -3.561594      0.896716      7.468218
  C      -3.030087      2.305797      7.693490
  N      -2.485880      2.841559      6.413886
  C      -2.542223      4.318998      6.368047
  C      -3.990639      4.755268      6.202678
  C      -1.099779      2.336813      6.170607
  C      -0.983102      1.922268      4.703883
  N      -2.141884      1.101290      4.411299
  H      -4.007694      5.802235      5.843801
  H      -4.507803      4.759744      7.184799
  H      -1.962129      4.631773      5.489177
  H      -2.081042      4.762764      7.269773
  H      -0.033108      1.382165      4.539345
  H      -0.969260      2.812089      4.055714
  H      -0.951925      1.448516      6.799783
  H      -0.356556      3.092095      6.474914
  H      -4.092528      0.571737      8.381419
  H      -2.714867      0.194133      7.332371
  H      -3.862732      2.950947      8.002820
  H      -2.255232      2.338752      8.479794
  C      -5.740914      4.492506      4.527054
  C      -7.049031      4.538791      5.334483
  C      -7.563650      3.153310      5.683876
  O      -7.689505      2.375099      4.467853
  C      -8.814161      2.521394      3.745037
  N      -9.947023      2.898242      4.322259
  C     -11.044099      2.955789      3.530784
  N     -11.126470      2.698976      2.237003
  C      -9.950588      2.354412      1.623787
  C      -9.912821      2.102459      0.234237
  C      -8.699434      1.776348     -0.347531
  C      -7.542020      1.708715      0.451375
  N      -7.529851      1.940988      1.763737
  C      -8.723824      2.249004      2.344168
  C      -1.925084     -0.333212      4.547661
  C      -1.599434     -1.013173      3.190812
  C      -2.770561     -1.847187      2.682695
  O      -2.701682     -2.073272      1.246644
  C      -3.137213     -1.094619      0.454617
  N      -3.577224      0.052898      0.955207
  C      -4.002431      0.997446      0.076043
  N      -4.049757      0.919172     -1.236786
  C      -3.609678     -0.267498     -1.771015
  C      -3.631531     -0.468958     -3.168158
  C      -3.189403     -1.680619     -3.672169
  C      -2.731295     -2.673185     -2.779025
  N      -2.691905     -2.525891     -1.458956
  C      -3.124908     -1.337490     -0.962511
  C      -5.650464      0.117135      6.477484
  C      -5.430288     -1.405423      6.633301
  C      -6.575707     -2.220215      6.055626
  O      -6.416632     -2.252860      4.607962
  C      -7.418801     -1.848974      3.808185
  N      -8.518711     -1.304299      4.295553
  C      -9.454778     -0.901775      3.399126
  N      -9.403317     -0.983048      2.081694
  C      -8.264174     -1.536896      1.566594
  C      -8.088836     -1.646132      0.164540
  C      -6.929575     -2.230261     -0.313811
  C      -5.963652     -2.702143      0.601848
  N      -6.075896     -2.596319      1.926527
  C      -7.208030     -2.016609      2.396829
  H      -5.464127      5.527108      4.237081
  H      -5.923260      3.935515      3.594373
  H      -6.899451      5.100180      6.269406
  H      -7.813887      5.079159      4.756093
  H      -8.528793      3.187536      6.203437
  H      -6.830943      2.603275      6.280135
  H     -11.972001      3.247532      4.035657
  H     -10.838823      2.172850     -0.339063
  H      -8.620856      1.580587     -1.416775
  H      -6.582863      1.459787     -0.010197
  H      -1.110356     -0.535828      5.267111
  H      -2.836429     -0.787265      4.972019
  H      -0.702607     -1.645616      3.271515
  H      -1.379264     -0.221470      2.462137
  H      -3.740381     -1.390639      2.919476
  H      -2.764101     -2.863197      3.100563
  H      -4.347335      1.932290      0.532527
  H      -3.998360      0.335511     -3.807952
  H      -3.189810     -1.878990     -4.744601
  H      -2.380906     -3.635920     -3.167675
  H      -6.317440      0.300823      5.622366
  H      -6.214220      0.475583      7.364839
  H      -4.500436     -1.697770      6.120713
  H      -5.304392     -1.678044      7.694107
  H      -7.558682     -1.799232      6.304270
  H      -6.535483     -3.270479      6.381508
  H     -10.351921     -0.451636      3.831084
  H      -8.874153     -1.271029     -0.497020
  H      -6.752290     -2.334672     -1.387056
  H      -5.056139     -3.188271      0.232561
  N      -5.174059      0.943202      3.357674
  H      -4.572684      0.553746      2.603739
  H      -5.940980      1.464425      2.869046
  H      -5.643246      0.135848      3.789978
  N      -3.269595      3.167664      3.127602
  N      -2.995754      3.779443      2.217984
101
Coordinates from ORCA-job orca E -6588.517356632245
  N      -4.651483      3.883576      5.291031
  Mo     -3.884963      2.092774      4.788651
  N      -4.441021      0.902685      6.303261
  C      -3.562205      0.878909      7.469932
  C      -3.036742      2.287301      7.719476
  N      -2.490847      2.846606      6.448608
  C      -2.558061      4.326146      6.423303
  C      -4.008261      4.754389      6.259717
  C      -1.100520      2.356192      6.202220
  C      -0.978203      1.958168      4.728445
  N      -2.132360      1.131644      4.426248
  H      -4.033089      5.811984      5.926700
  H      -4.530298      4.729293      7.241426
  H      -1.978832      4.655394      5.548488
  H      -2.102307      4.762384      7.332806
  H      -0.024711      1.424964      4.559875
  H      -0.967425      2.856678      4.089925
  H      -0.945442      1.460909      6.822131
  H      -0.364575      3.116854      6.516493
  H      -4.094531      0.536599      8.377412
  H      -2.711685      0.182095      7.324921
  H      -3.872794      2.924544      8.037372
  H      -2.264316      2.310140      8.509107
  C      -5.746160      4.509446      4.565688
  C      -7.058141      4.539143      5.372830
  C      -7.566545      3.144236      5.709020
  O      -7.688317      2.372896      4.486193
  C      -8.802070      2.532060      3.750300
  N      -9.931594      2.936680      4.310422
  C     -11.016304      3.008363      3.505748
  N     -11.089315      2.739966      2.213931
  C      -9.916291      2.363905      1.618383
  C      -9.867094      2.091722      0.232689
  C      -8.656701      1.729162     -0.330489
  C      -7.512210      1.648734      0.481823
  N      -7.511041      1.901045      1.790489
  C      -8.702861      2.242494      2.354159
  C      -1.902263     -0.301871      4.545264
  C      -1.581466     -0.964262      3.179196
  C      -2.751743     -1.795905      2.671288
  O      -2.685091     -2.037294      1.237225
  C      -3.126737     -1.076431      0.425816
  N      -3.562969      0.083907      0.899566
  C      -3.999784      1.001306     -0.001799
  N      -4.062595      0.884106     -1.312052
  C      -3.625622     -0.315172     -1.818813
  C      -3.665160     -0.558715     -3.210322
  C      -3.225635     -1.782182     -3.685297
  C      -2.751599     -2.744651     -2.769563
  N      -2.696509     -2.557802     -1.454064
  C      -3.127156     -1.357702     -0.985816
  C      -5.645162      0.107958      6.456952
  C      -5.421308     -1.413411      6.600621
  C      -6.569361     -2.223218      6.025742
  O      -6.421147     -2.243133      4.577860
  C      -7.430341     -1.837611      3.788440
  N      -8.530943     -1.305402      4.287380
  C      -9.478432     -0.912636      3.399867
  N      -9.439016     -0.999552      2.083697
  C      -8.300189     -1.542013      1.556586
  C      -8.139144     -1.662221      0.155621
  C      -6.977468     -2.232637     -0.333366
  C      -5.994461     -2.676419      0.569325
  N      -6.094852     -2.562968      1.892202
  C      -7.230378     -2.000462      2.374435
  H      -5.476168      5.553071      4.285591
  H      -5.928018      3.960959      3.623332
  H      -6.916306      5.096362      6.314607
  H      -7.825170      5.079158      4.794624
  H      -8.531874      3.167251      6.229152
  H      -6.830440      2.592667      6.301715
  H     -11.941019      3.326159      3.996109
  H     -10.782754      2.173500     -0.351742
  H      -8.571204      1.512211     -1.395417
  H      -6.554397      1.371500      0.035702
  H      -1.079442     -0.502753      5.256244
  H      -2.804002     -0.770502      4.972231
  H      -0.683975     -1.596336      3.249918
  H      -1.367060     -0.165317      2.457027
  H      -3.718381     -1.337776      2.900903
  H      -2.747630     -2.804192      3.099864
  H      -4.340524      1.948593      0.431679
  H      -4.043859      0.224023     -3.868415
  H      -3.239574     -2.013051     -4.752383
  H      -2.402422     -3.716059     -3.135157
  H      -6.302897      0.297917      5.597115
  H      -6.218784      0.453565      7.342437
  H      -4.494860     -1.701859      6.079607
  H      -5.288960     -1.692318      7.658486
  H      -7.550485     -1.805940      6.286487
  H      -6.525772     -3.275222      6.341343
  H     -10.374845     -0.468145      3.840215
  H      -8.936320     -1.308622     -0.495338
  H      -6.810891     -2.345349     -1.405336
  H      -5.083185     -3.148390      0.192013
  N      -5.148957      0.975122      3.345078
  H      -4.544042      0.617161      2.578889
  H      -5.924849      1.493315      2.871727
  H      -5.599705      0.148022      3.753981
  N      -3.262065      3.207731      3.154065
  N      -2.985312      3.828466      2.246504
101
Coordinates from ORCA-job orca E -6588.517692347885
  N      -4.647724      3.884588      5.278964
  Mo     -3.889500      2.087477      4.789919
  N      -4.444334      0.908616      6.305981
  C      -3.567722      0.887374      7.472872
  C      -3.039140      2.294716      7.716474
  N      -2.491747      2.847477      6.445135
  C      -2.557261      4.325906      6.408618
  C      -4.006625      4.755373      6.241286
  C      -1.102218      2.355295      6.201879
  C      -0.982437      1.945885      4.732228
  N      -2.138954      1.121176      4.437307
  H      -4.033430      5.807675      5.907918
  H      -4.527978      4.732050      7.219231
  H      -1.978879      4.645538      5.531181
  H      -2.099855      4.768840      7.312592
  H      -0.031017      1.408581      4.567622
  H      -0.969058      2.839245      4.088217
  H      -0.944648      1.466192      6.828400
  H      -0.366640      3.117971      6.507675
  H      -4.101525      0.549857      8.379627
  H      -2.718203      0.189225      7.331844
  H      -3.873120      2.935217      8.031569
  H      -2.266954      2.317425      8.505777
  C      -5.749981      4.498222      4.562028
  C      -7.052300      4.539413      5.380840
  C      -7.553306      3.146761      5.728923
  O      -7.690647      2.374279      4.506017
  C      -8.808511      2.544501      3.774409
  N      -9.934950      2.955532      4.339086
  C     -11.022469      3.030987      3.536835
  N     -11.102540      2.759369      2.244734
  C      -9.933231      2.375220      1.645968
  C      -9.891352      2.094277      0.260885
  C      -8.683361      1.723716     -0.305766
  C      -7.534949      1.645494      0.502605
  N      -7.526991      1.905281      1.811274
  C      -8.716579      2.252019      2.378647
  C      -1.907791     -0.312797      4.552290
  C      -1.594677     -0.974418      3.183104
  C      -2.781242     -1.781014      2.670704
  O      -2.704237     -2.035020      1.240128
  C      -3.124706     -1.071982      0.421505
  N      -3.541761      0.096612      0.888219
  C      -3.961137      1.015650     -0.018539
  N      -4.021867      0.894957     -1.327285
  C      -3.599758     -0.310303     -1.826524
  C      -3.632114     -0.554007     -3.216099
  C      -3.202902     -1.780532     -3.683925
  C      -2.747333     -2.746645     -2.763110
  N      -2.700258     -2.560012     -1.449162
  C      -3.120737     -1.356879     -0.987822
  C      -5.649226      0.115058      6.452604
  C      -5.425468     -1.404636      6.597619
  C      -6.571190     -2.211477      6.019563
  O      -6.418029     -2.231844      4.571947
  C      -7.427159     -1.832697      3.776998
  N      -8.537173     -1.311715      4.271859
  C      -9.487671     -0.934177      3.380151
  N      -9.445071     -1.030605      2.064470
  C      -8.296580     -1.561494      1.540900
  C      -8.131552     -1.691893      0.141313
  C      -6.957901     -2.244266     -0.343496
  C      -5.966508     -2.657862      0.560565
  N      -6.072275     -2.538788      1.882898
  C      -7.220438     -1.996325      2.362066
  H      -5.489918      5.527182      4.260579
  H      -5.943610      3.938190      3.642353
  H      -6.901492      5.104372      6.315690
  H      -7.826732      5.073860      4.804462
  H      -8.511206      3.171938      6.263947
  H      -6.804480      2.593044      6.312049
  H     -11.943562      3.356837      4.028865
  H     -10.809909      2.175835     -0.320632
  H      -8.603753      1.497701     -1.370501
  H      -6.578332      1.366859      0.053990
  H      -1.080191     -0.514234      5.256795
  H      -2.806511     -0.782937      4.985132
  H      -0.710517     -1.624841      3.253249
  H      -1.362452     -0.176697      2.464920
  H      -3.738161     -1.292725      2.886072
  H      -2.809975     -2.786083      3.110374
  H      -4.285420      1.969015      0.408310
  H      -3.995620      0.231981     -3.878098
  H      -3.210383     -2.011602     -4.749070
  H      -2.405663     -3.720260     -3.123310
  H      -6.296356      0.304094      5.584500
  H      -6.232869      0.460621      7.331785
  H      -4.498813     -1.694574      6.077413
  H      -5.295668     -1.682820      7.654760
  H      -7.552779     -1.792640      6.278077
  H      -6.528701     -3.263019      6.335174
  H     -10.390621     -0.493385      3.817497
  H      -8.934461     -1.360364     -0.510385
  H      -6.788113     -2.363412     -1.413943
  H      -5.045045     -3.112040      0.187014
  N      -5.147965      0.967288      3.338764
  H      -4.550489      0.633058      2.561569
  H      -5.937272      1.476439      2.880291
  H      -5.577321      0.127985      3.735432
  N      -3.264487      3.183750      3.142045
  N      -2.986256      3.782527      2.220675
101
Coordinates from ORCA-job orca E -6588.517866277555
  N      -4.655322      3.893505      5.290824
  Mo     -3.887283      2.103388      4.790790
  N      -4.441823      0.904145      6.292442
  C      -3.570291      0.874287      7.463327
  C      -3.048585      2.283235      7.725335
  N      -2.499025      2.853310      6.461004
  C      -2.573490      4.332583      6.440267
  C      -4.025506      4.753627      6.273668
  C      -1.105520      2.373123      6.216496
  C      -0.979237      1.977249      4.741149
  N      -2.129951      1.147094      4.437609
  H      -4.058268      5.813650      5.958751
  H      -4.551829      4.709095      7.250087
  H      -1.994576      4.665961      5.567244
  H      -2.121766      4.769451      7.350987
  H      -0.024530      1.446551      4.574002
  H      -0.969199      2.876961      4.104263
  H      -0.943004      1.478949      6.836137
  H      -0.376080      3.139985      6.531274
  H      -4.106609      0.523405      8.364723
  H      -2.716947      0.181557      7.317816
  H      -3.886497      2.916507      8.045307
  H      -2.279257      2.300831      8.518001
  C      -5.760387      4.512229      4.581932
  C      -7.062152      4.540466      5.405681
  C      -7.556458      3.142493      5.747378
  O      -7.695670      2.376920      4.518923
  C      -8.814292      2.557878      3.789057
  N      -9.936496      2.984666      4.353268
  C     -11.024025      3.072728      3.549900
  N     -11.108396      2.798116      2.257946
  C      -9.943041      2.397847      1.660083
  C      -9.904681      2.114401      0.274673
  C      -8.699465      1.731500     -0.292108
  C      -7.550823      1.643006      0.517011
  N      -7.540288      1.903194      1.826342
  C      -8.726791      2.262060      2.393644
  C      -1.889263     -0.285535      4.551356
  C      -1.591275     -0.950783      3.179686
  C      -2.791210     -1.752205      2.684148
  O      -2.717678     -2.034258      1.256431
  C      -3.134326     -1.083987      0.418478
  N      -3.546302      0.097275      0.862369
  C      -3.956229      1.003631     -0.064624
  N      -4.012316      0.858906     -1.372804
  C      -3.596769     -0.360378     -1.848273
  C      -3.624208     -0.629978     -3.235197
  C      -3.201373     -1.869869     -3.678115
  C      -2.757534     -2.824029     -2.735605
  N      -2.714625     -2.612774     -1.423979
  C      -3.128628     -1.396348     -0.986886
  C      -5.641271      0.097737      6.424756
  C      -5.403812     -1.421210      6.566296
  C      -6.549401     -2.235528      5.995218
  O      -6.402787     -2.256301      4.546411
  C      -7.414079     -1.854203      3.757030
  N      -8.519098     -1.326076      4.259893
  C      -9.469923     -0.930581      3.374350
  N      -9.432951     -1.009406      2.056636
  C      -8.289063     -1.548265      1.525114
  C      -8.130254     -1.657201      0.122061
  C      -6.962728     -2.220414     -0.371312
  C      -5.969947     -2.666203      0.529076
  N      -6.068635     -2.563629      1.854342
  C      -7.212027     -2.009488      2.340652
  H      -5.503444      5.549007      4.291766
  H      -5.952927      3.960694      3.652071
  H      -6.913845      5.101081      6.344947
  H      -7.840336      5.075512      4.833424
  H      -8.512283      3.161562      6.286888
  H      -6.802915      2.587416      6.324113
  H     -11.941660      3.412246      4.041072
  H     -10.823684      2.204808     -0.307542
  H      -8.622340      1.504280     -1.357517
  H      -6.595985      1.355401      0.069473
  H      -1.051442     -0.481216      5.245494
  H      -2.780400     -0.760297      4.998131
  H      -0.710477     -1.607240      3.243248
  H      -1.360695     -0.155992      2.456147
  H      -3.741047     -1.243662      2.892890
  H      -2.836401     -2.750374      3.144858
  H      -4.276238      1.968061      0.343403
  H      -3.978800      0.147679     -3.914839
  H      -3.205609     -2.121117     -4.739953
  H      -2.421750     -3.808292     -3.075891
  H      -6.282804      0.284371      5.551611
  H      -6.237480      0.433972      7.300083
  H      -4.478502     -1.704526      6.038882
  H      -5.263519     -1.699600      7.622323
  H      -7.531761     -1.820064      6.258118
  H      -6.500989     -3.287555      6.311966
  H     -10.369796     -0.485759      3.819045
  H      -8.934405     -1.299524     -0.526738
  H      -6.798536     -2.324481     -1.445161
  H      -5.053248     -3.130537      0.149238
  N      -5.124830      0.985426      3.321382
  H      -4.525070      0.696937      2.524007
  H      -5.942098      1.482888      2.892739
  H      -5.519879      0.116876      3.699065
  N      -3.261566      3.216089      3.151999
  N      -2.979963      3.819677      2.234098
101
Coordinates from ORCA-job orca E -6588.517966818274
  N      -4.653404      3.891933      5.275496
  Mo     -3.883911      2.100633      4.787964
  N      -4.446552      0.909083      6.289126
  C      -3.581407      0.883458      7.464876
  C      -3.058499      2.292454      7.722585
  N      -2.501290      2.855488      6.459261
  C      -2.575620      4.333914      6.434180
  C      -4.027397      4.753656      6.260705
  C      -1.107001      2.374112      6.222884
  C      -0.975994      1.972131      4.749916
  N      -2.126555      1.142388      4.445680
  H      -4.057570      5.814266      5.943290
  H      -4.559262      4.711944      7.235052
  H      -1.992286      4.665266      5.563411
  H      -2.128318      4.772764      7.345924
  H      -0.021671      1.439744      4.587287
  H      -0.963210      2.869128      4.110143
  H      -0.946518      1.483307      6.846914
  H      -0.378438      3.141760      6.536686
  H      -4.123501      0.538183      8.364314
  H      -2.729001      0.188110      7.327988
  H      -3.897579      2.927876      8.034213
  H      -2.293654      2.313331      8.519429
  C      -5.756130      4.505875      4.559988
  C      -7.062136      4.543614      5.375433
  C      -7.561551      3.158219      5.742505
  O      -7.684195      2.361108      4.545523
  C      -8.788780      2.526713      3.796423
  N      -9.915402      2.970948      4.336287
  C     -10.987692      3.060718      3.515156
  N     -11.052156      2.774890      2.226261
  C      -9.880631      2.359346      1.652111
  C      -9.817447      2.076273      0.269991
  C      -8.604646      1.687807     -0.274179
  C      -7.473855      1.591030      0.554295
  N      -7.487839      1.850428      1.861061
  C      -8.680540      2.216780      2.406788
  C      -1.884059     -0.290697      4.554084
  C      -1.591579     -0.945907      3.177364
  C      -2.800498     -1.725164      2.669518
  O      -2.725691     -1.999414      1.242716
  C      -3.126356     -1.039798      0.409112
  N      -3.515690      0.147548      0.855862
  C      -3.907383      1.064292     -0.069205
  N      -3.969569      0.922143     -1.377122
  C      -3.583068     -0.305698     -1.854271
  C      -3.627344     -0.577245     -3.240257
  C      -3.238558     -1.828618     -3.684424
  C      -2.809366     -2.791696     -2.744792
  N      -2.750584     -2.578287     -1.434471
  C      -3.132181     -1.351147     -0.995878
  C      -5.645671      0.099491      6.413622
  C      -5.407341     -1.419094      6.565467
  C      -6.560138     -2.240679      6.009930
  O      -6.433332     -2.260158      4.559178
  C      -7.459492     -1.876263      3.779339
  N      -8.568370     -1.375001      4.288719
  C      -9.529509     -0.997205      3.408523
  N      -9.497394     -1.071681      2.090636
  C      -8.349665     -1.581499      1.553405
  C      -8.193799     -1.679869      0.148677
  C      -7.020342     -2.211542     -0.351174
  C      -6.020085     -2.640388      0.545960
  N      -6.115508     -2.544861      1.872431
  C      -7.264295     -2.020656      2.363857
  H      -5.491406      5.543187      4.260817
  H      -5.947968      3.945154      3.630231
  H      -6.920463      5.119240      6.300501
  H      -7.834807      5.064176      4.791843
  H      -8.523612      3.184676      6.264761
  H      -6.817506      2.630589      6.337971
  H     -11.910226      3.413804      3.987129
  H     -10.723459      2.175277     -0.327879
  H      -8.507996      1.464456     -1.335811
  H      -6.512509      1.297622      0.126997
  H      -1.042843     -0.488108      5.244020
  H      -2.772183     -0.769762      5.001585
  H      -0.719464     -1.615562      3.235579
  H      -1.349835     -0.146263      2.464025
  H      -3.743804     -1.204860      2.874485
  H      -2.861769     -2.722646      3.125328
  H      -4.204361      2.035913      0.340038
  H      -3.969616      0.206843     -3.918037
  H      -3.258633     -2.082378     -4.745346
  H      -2.501202     -3.785953     -3.086086
  H      -6.281285      0.280701      5.534454
  H      -6.250234      0.438261      7.282877
  H      -4.487673     -1.707327      6.031987
  H      -5.256173     -1.688442      7.623709
  H      -7.540900     -1.830288      6.285500
  H      -6.502995     -3.293751      6.326413
  H     -10.432784     -0.578580      3.857683
  H      -9.004221     -1.336867     -0.497925
  H      -6.856688     -2.306186     -1.427372
  H      -5.098660     -3.082180      0.161230
  N      -5.104578      0.967762      3.315087
  H      -4.505150      0.688032      2.514012
  H      -5.933957      1.455310      2.893486
  H      -5.484653      0.092037      3.695547
  N      -3.249391      3.203364      3.147080
  N      -2.960487      3.791771      2.229891
101
Coordinates from ORCA-job orca E -6588.518350544632
  N      -4.659243      3.885631      5.279365
  Mo     -3.889523      2.094881      4.789471
  N      -4.444641      0.902030      6.290694
  C      -3.576217      0.874694      7.464366
  C      -3.054658      2.282585      7.721795
  N      -2.503812      2.850403      6.458289
  C      -2.583946      4.329018      6.435936
  C      -4.035992      4.745761      6.265821
  C      -1.108941      2.375304      6.217017
  C      -0.981399      1.975111      4.744841
  N      -2.129064      1.140239      4.443308
  H      -4.070734      5.806644      5.952364
  H      -4.566759      4.699501      7.240016
  H      -2.004390      4.662693      5.564051
  H      -2.135666      4.767660      7.347099
  H      -0.025263      1.446905      4.578705
  H      -0.974861      2.872776      4.106613
  H      -0.941853      1.484621      6.839332
  H      -0.383677      3.145945      6.528194
  H      -4.115801      0.528977      8.364629
  H      -2.724124      0.179353      7.324741
  H      -3.894115      2.915683      8.037674
  H      -2.287207      2.303145      8.515686
  C      -5.768542      4.498316      4.572625
  C      -7.067671      4.536066      5.397624
  C      -7.561765      3.144490      5.758093
  O      -7.696444      2.358475      4.547329
  C      -8.801969      2.543594      3.801192
  N      -9.923086      2.998601      4.346651
  C     -10.996783      3.100903      3.528064
  N     -11.068848      2.814857      2.238178
  C      -9.902954      2.386743      1.659042
  C      -9.848290      2.098176      0.276592
  C      -8.640326      1.696539     -0.272538
  C      -7.505659      1.594484      0.551050
  N      -7.511433      1.857129      1.858861
  C      -8.700273      2.234294      2.409798
  C      -1.877676     -0.291588      4.547863
  C      -1.570906     -0.937654      3.172918
  C      -2.767469     -1.719708      2.656982
  O      -2.683287     -1.994215      1.232677
  C      -3.087557     -1.038554      0.396002
  N      -3.480535      0.150399      0.838574
  C      -3.878198      1.060460     -0.088662
  N      -3.944812      0.910678     -1.395194
  C      -3.554923     -0.317790     -1.868024
  C      -3.605751     -0.598050     -3.251872
  C      -3.214067     -1.850029     -3.691410
  C      -2.774482     -2.804721     -2.749709
  N      -2.710430     -2.583586     -1.441103
  C      -3.095285     -1.356043     -1.007104
  C      -5.646254      0.100961      6.419793
  C      -5.417580     -1.417049      6.567207
  C      -6.574957     -2.223446      6.009378
  O      -6.440254     -2.238826      4.560409
  C      -7.459404     -1.845518      3.778838
  N      -8.568922     -1.339373      4.286537
  C      -9.530306     -0.966873      3.404549
  N      -9.499575     -1.055783      2.088589
  C      -8.351799     -1.573084      1.552613
  C      -8.199916     -1.698415      0.151484
  C      -7.027087     -2.243598     -0.344134
  C      -6.022189     -2.652846      0.551300
  N      -6.114685     -2.533784      1.873679
  C      -7.263862     -2.000760      2.363025
  H      -5.508442      5.535255      4.270824
  H      -5.965983      3.936711      3.644550
  H      -6.920177      5.107640      6.327447
  H      -7.844249      5.061946      4.819554
  H      -8.518299      3.169457      6.293804
  H      -6.808530      2.605225      6.342418
  H     -11.914893      3.463421      4.003842
  H     -10.756734      2.202628     -0.317837
  H      -8.550472      1.466722     -1.334643
  H      -6.547779      1.292259      0.119209
  H      -1.037170     -0.484457      5.238950
  H      -2.761401     -0.779423      4.990616
  H      -0.696956     -1.601667      3.235466
  H      -1.329641     -0.134909      2.463561
  H      -3.710074     -1.204067      2.853552
  H      -2.826840     -2.713091      3.113418
  H      -4.179070      2.032630      0.318319
  H      -3.955668      0.179902     -3.931542
  H      -3.238918     -2.110191     -4.750638
  H      -2.463245     -3.798966     -3.087471
  H      -6.282037      0.288566      5.543037
  H      -6.246187      0.439764      7.290013
  H      -4.502062     -1.710467      6.029811
  H      -5.267307     -1.690217      7.623610
  H      -7.551533     -1.804055      6.284318
  H      -6.529103     -3.276367      6.321943
  H     -10.434320     -0.545899      3.852067
  H      -9.013437     -1.370661     -0.492924
  H      -6.867013     -2.361389     -1.415892
  H      -5.099956     -3.102096      0.170497
  N      -5.107516      0.954974      3.315994
  H      -4.516075      0.701686      2.501517
  H      -5.958748      1.428829      2.916350
  H      -5.459302      0.061793      3.688744
  N      -3.264100      3.197877      3.143181
  N      -2.990664      3.785805      2.214147
101
Coordinates from ORCA-job orca E -6588.518427462244
  N      -4.652846      3.893944      5.292737
  Mo     -3.885003      2.103168      4.799609
  N      -4.443039      0.906709      6.295768
  C      -3.576439      0.875314      7.471178
  C      -3.053592      2.281892      7.732867
  N      -2.501122      2.853488      6.471822
  C      -2.580471      4.332802      6.452517
  C      -4.031271      4.751980      6.279900
  C      -1.106490      2.377824      6.229950
  C      -0.978346      1.980868      4.756675
  N      -2.126377      1.146001      4.451419
  H      -4.065439      5.811697      5.967445
  H      -4.563735      4.705399      7.251710
  H      -1.999452      4.667132      5.582189
  H      -2.132783      4.768799      7.365040
  H      -0.022092      1.453002      4.590194
  H      -0.971315      2.880612      4.120865
  H      -0.940000      1.485343      6.850541
  H      -0.380487      3.147523      6.542936
  H      -4.118266      0.528002      8.369462
  H      -2.725222      0.179012      7.330801
  H      -3.893063      2.914595      8.049487
  H      -2.286860      2.299535      8.527680
  C      -5.765554      4.503207      4.588079
  C      -7.063212      4.544745      5.413592
  C      -7.561969      3.152196      5.772392
  O      -7.700173      2.365800      4.558534
  C      -8.800092      2.557069      3.804434
  N      -9.922467      3.018883      4.337531
  C     -10.992609      3.107906      3.511265
  N     -11.061662      2.800933      2.225233
  C      -9.895227      2.362397      1.659385
  C      -9.838441      2.039339      0.282117
  C      -8.630690      1.621394     -0.253400
  C      -7.498666      1.538047      0.577811
  N      -7.507495      1.832166      1.881047
  C      -8.695392      2.224915      2.419496
  C      -1.874486     -0.286718      4.550094
  C      -1.585136     -0.936721      3.169606
  C      -2.802098     -1.695113      2.653917
  O      -2.718050     -1.985402      1.231023
  C      -3.107357     -1.034728      0.381999
  N      -3.493040      0.160077      0.810176
  C      -3.874977      1.064897     -0.129489
  N      -3.931274      0.905842     -1.435317
  C      -3.549792     -0.329152     -1.892882
  C      -3.589745     -0.618325     -3.274687
  C      -3.205730     -1.875365     -3.699784
  C      -2.785499     -2.826927     -2.745445
  N      -2.731472     -2.597560     -1.438132
  C      -3.108780     -1.364616     -1.018300
  C      -5.644010      0.102742      6.416859
  C      -5.410230     -1.415155      6.555870
  C      -6.564761     -2.221711      5.994242
  O      -6.432359     -2.228116      4.545058
  C      -7.459810     -1.842874      3.768505
  N      -8.573778     -1.350220      4.283898
  C      -9.543905     -0.981505      3.408076
  N      -9.517697     -1.060059      2.089721
  C      -8.365165     -1.562342      1.545735
  C      -8.217169     -1.672277      0.141541
  C      -7.039146     -2.197705     -0.364028
  C      -6.024192     -2.600648      0.525016
  N      -6.112860     -2.497627      1.851428
  C      -7.267816     -1.985065      2.350016
  H      -5.507762      5.534534      4.280257
  H      -5.964402      3.938002      3.667960
  H      -6.911382      5.115955      6.345201
  H      -7.839072      5.074860      4.835044
  H      -8.517998      3.180475      6.309086
  H      -6.808708      2.607656      6.358614
  H     -11.910965      3.478577      3.975636
  H     -10.745589      2.128258     -0.318993
  H      -8.539688      1.363041     -1.311281
  H      -6.540362      1.222735      0.157932
  H      -1.025946     -0.480685      5.231324
  H      -2.754504     -0.773844      5.003878
  H      -0.724490     -1.620168      3.228014
  H      -1.328136     -0.137193      2.461847
  H      -3.734490     -1.152038      2.844322
  H      -2.888572     -2.686289      3.119515
  H      -4.169888      2.041590      0.266090
  H      -3.924715      0.157728     -3.964466
  H      -3.222187     -2.142121     -4.757043
  H      -2.480354     -3.824931     -3.071887
  H      -6.276066      0.293149      5.537805
  H      -6.249323      0.435380      7.286328
  H      -4.494127     -1.702636      6.014950
  H      -5.257871     -1.693630      7.609899
  H      -7.543171     -1.807764      6.272958
  H      -6.513833     -3.275877      6.300869
  H     -10.450215     -0.565269      3.862694
  H      -9.037536     -1.346880     -0.497798
  H      -6.882116     -2.302580     -1.439229
  H      -5.097560     -3.032965      0.135842
  N      -5.095458      0.964663      3.321370
  H      -4.512284      0.721610      2.502851
  H      -5.948044      1.432628      2.931087
  H      -5.435032      0.072308      3.688462
  N      -3.257494      3.207398      3.153622
  N      -2.984955      3.791662      2.219799
101
Coordinates from ORCA-job orca E -6588.518591552088
  N      -4.655050      3.892066      5.288148
  Mo     -3.882206      2.105022      4.793417
  N      -4.442195      0.910167      6.287846
  C      -3.580476      0.884144      7.466184
  C      -3.060383      2.295146      7.726133
  N      -2.503506      2.864313      6.465144
  C      -2.581762      4.343829      6.442683
  C      -4.033237      4.761673      6.265106
  C      -1.108073      2.387812      6.226954
  C      -0.976655      1.986742      4.752665
  N      -2.123164      1.150566      4.450114
  H      -4.066879      5.818446      5.939185
  H      -4.566225      4.727000      7.237803
  H      -1.996652      4.676794      5.574253
  H      -2.137512      4.781031      7.356429
  H      -0.020706      1.457837      4.589099
  H      -0.968738      2.884304      4.113330
  H      -0.942599      1.497627      6.851395
  H      -0.382475      3.159227      6.538450
  H      -4.126389      0.539132      8.363714
  H      -2.728733      0.187502      7.331161
  H      -3.901298      2.928288      8.038144
  H      -2.296943      2.315422      8.524145
  C      -5.773042      4.485658      4.579558
  C      -7.066033      4.537530      5.414729
  C      -7.562875      3.149047      5.795479
  O      -7.705939      2.342714      4.595520
  C      -8.807890      2.541897      3.843596
  N      -9.925125      3.007345      4.388597
  C     -10.995627      3.121845      3.568902
  N     -11.068495      2.840617      2.278782
  C      -9.906997      2.401049      1.701172
  C      -9.853066      2.113691      0.319889
  C      -8.649263      1.698327     -0.227945
  C      -7.519275      1.580932      0.597404
  N      -7.524984      1.841153      1.905202
  C      -8.708578      2.232948      2.454118
  C      -1.866670     -0.280703      4.556936
  C      -1.573898     -0.941747      3.182484
  C      -2.794594     -1.699782      2.669172
  O      -2.712366     -1.997020      1.246491
  C      -3.106589     -1.049878      0.394394
  N      -3.495869      0.145407      0.819706
  C      -3.878855      1.046644     -0.123296
  N      -3.931084      0.884190     -1.429595
  C      -3.545680     -0.350988     -1.884168
  C      -3.577661     -0.642248     -3.267039
  C      -3.186497     -1.897916     -3.688805
  C      -2.768534     -2.847265     -2.730270
  N      -2.721334     -2.615864     -1.422528
  C      -3.104710     -1.383594     -1.005943
  C      -5.643292      0.103630      6.401837
  C      -5.410879     -1.415214      6.538126
  C      -6.564019     -2.220963      5.967389
  O      -6.428928     -2.225870      4.517467
  C      -7.457594     -1.850482      3.735215
  N      -8.575067     -1.358159      4.244759
  C      -9.546231     -1.001490      3.364913
  N      -9.521799     -1.094181      2.047934
  C      -8.364568     -1.594620      1.509701
  C      -8.216330     -1.716750      0.107040
  C      -7.034355     -2.238511     -0.393157
  C      -6.014181     -2.622330      0.499080
  N      -6.102236     -2.506762      1.824173
  C      -7.262705     -2.001088      2.317880
  H      -5.518288      5.510017      4.247520
  H      -5.973956      3.900892      3.672463
  H      -6.908692      5.120043      6.338232
  H      -7.844920      5.060720      4.834527
  H      -8.518090      3.185197      6.334782
  H      -6.808915      2.614529      6.388387
  H     -11.909488      3.494778      4.042430
  H     -10.758457      2.228609     -0.275458
  H      -8.560811      1.467018     -1.289447
  H      -6.564551      1.265510      0.169302
  H      -1.017778     -0.465968      5.239918
  H      -2.745155     -0.768401      5.014950
  H      -0.717863     -1.629711      3.251087
  H      -1.307010     -0.149516      2.468955
  H      -3.724254     -1.151805      2.857527
  H      -2.885428     -2.689154      3.139615
  H      -4.172833      2.025184      0.268709
  H      -3.911281      0.131704     -3.960298
  H      -3.196748     -2.165728     -4.746499
  H      -2.458474     -3.844575     -3.053772
  H      -6.271298      0.295330      5.520023
  H      -6.252828      0.435646      7.269644
  H      -4.491634     -1.702244      6.002467
  H      -5.264656     -1.696154      7.591995
  H      -7.543769     -1.807391      6.242578
  H      -6.513950     -3.276430      6.273099
  H     -10.454807     -0.584870      3.815469
  H      -9.039950     -1.401519     -0.536121
  H      -6.878109     -2.353793     -1.466834
  H      -5.083658     -3.048311      0.113731
  N      -5.092780      0.970739      3.316863
  H      -4.516274      0.742567      2.487770
  H      -5.956053      1.436686      2.945336
  H      -5.420141      0.070904      3.682323
  N      -3.254069      3.211641      3.146212
  N      -2.979452      3.791166      2.213702
101
Coordinates from ORCA-job orca E -6588.518604517986
  N      -4.653613      3.876296      5.260005
  Mo     -3.883887      2.085539      4.779546
  N      -4.452016      0.907095      6.285273
  C      -3.590054      0.891068      7.464398
  C      -3.065195      2.301134      7.707601
  N      -2.504429      2.852996      6.441482
  C      -2.574134      4.332075      6.407003
  C      -4.022164      4.758923      6.222050
  C      -1.111517      2.366134      6.210700
  C      -0.978767      1.957073      4.741383
  N      -2.127389      1.122850      4.439201
  H      -4.043816      5.810960      5.872950
  H      -4.557391      4.750956      7.195686
  H      -1.983045      4.655423      5.539193
  H      -2.130276      4.771816      7.319489
  H      -0.023602      1.425306      4.582018
  H      -0.967968      2.850778      4.097656
  H      -0.955065      1.478515      6.840042
  H      -0.381174      3.133014      6.520697
  H      -4.138836      0.560663      8.365470
  H      -2.742673      0.187215      7.339399
  H      -3.905596      2.939899      8.009546
  H      -2.303182      2.329737      8.506704
  C      -5.767202      4.468776      4.538842
  C      -7.057867      4.552088      5.369253
  C      -7.571657      3.185533      5.783564
  O      -7.720444      2.350621      4.610722
  C      -8.819896      2.538847      3.852985
  N      -9.935718      3.020160      4.385764
  C     -11.002014      3.127761      3.559723
  N     -11.070836      2.826388      2.273111
  C      -9.909119      2.373009      1.706326
  C      -9.849834      2.066431      0.328330
  C      -8.646194      1.637272     -0.208978
  C      -7.519983      1.528393      0.622533
  N      -7.530542      1.805960      1.927543
  C      -8.715071      2.209975      2.467270
  C      -1.876200     -0.309234      4.553783
  C      -1.555112     -0.965208      3.187906
  C      -2.757595     -1.726240      2.652044
  O      -2.665624     -1.992655      1.227649
  C      -3.064729     -1.030121      0.395828
  N      -3.461748      0.155185      0.845228
  C      -3.842643      1.076835     -0.078684
  N      -3.890763      0.940626     -1.387665
  C      -3.504680     -0.286391     -1.866302
  C      -3.541746     -0.553785     -3.253643
  C      -3.156439     -1.804984     -3.699759
  C      -2.736317     -2.772820     -2.761310
  N      -2.683045     -2.563510     -1.450398
  C      -3.061627     -1.336086     -1.009919
  C      -5.655942      0.108939      6.415128
  C      -5.428759     -1.411523      6.557243
  C      -6.584056     -2.214855      5.985627
  O      -6.446211     -2.208661      4.537483
  C      -7.478644     -1.837629      3.761537
  N      -8.594441     -1.356036      4.276220
  C      -9.570456     -1.006411      3.401470
  N      -9.549761     -1.097396      2.084663
  C      -8.394846     -1.587183      1.542012
  C      -8.252028     -1.709686      0.139073
  C      -7.072961     -2.229131     -0.365251
  C      -6.050117     -2.605703      0.523828
  N      -6.132097     -2.484066      1.848041
  C      -7.289867     -1.984361      2.345633
  H      -5.494134      5.488143      4.189110
  H      -5.971995      3.867576      3.636494
  H      -6.894295      5.149061      6.276664
  H      -7.828390      5.070536      4.780797
  H      -8.527824      3.248167      6.316494
  H      -6.827163      2.663681      6.390487
  H     -11.916566      3.511570      4.024447
  H     -10.751995      2.175853     -0.272683
  H      -8.554925      1.387169     -1.266686
  H      -6.565290      1.200985      0.202810
  H      -1.039720     -0.495423      5.251595
  H      -2.761691     -0.796107      4.994813
  H      -0.696373     -1.646720      3.270762
  H      -1.280938     -0.170029      2.481059
  H      -3.691482     -1.195664      2.842150
  H      -2.836724     -2.721859      3.100741
  H      -4.141261      2.047834      0.333528
  H      -3.876994      0.233053     -3.931160
  H      -3.172883     -2.054530     -4.761754
  H      -2.431880     -3.767728     -3.104184
  H      -6.295411      0.299368      5.541122
  H      -6.253486      0.448825      7.287279
  H      -4.510467     -1.702229      6.022304
  H      -5.282903     -1.690946      7.612595
  H      -7.563389     -1.802016      6.262340
  H      -6.535478     -3.272274      6.285528
  H     -10.478357     -0.601356      3.854949
  H      -9.077363     -1.398737     -0.501194
  H      -6.920440     -2.348661     -1.438819
  H      -5.121430     -3.031213      0.135416
  N      -5.099353      0.925823      3.324764
  H      -4.526285      0.691192      2.489675
  H      -5.977203      1.385260      2.962007
  H      -5.417345      0.022379      3.711729
  N      -3.254968      3.180347      3.127653
  N      -2.984976      3.752686      2.192810
101
Coordinates from ORCA-job orca E -6588.518850179879
  N      -4.651902      3.880572      5.272103
  Mo     -3.883777      2.090411      4.787151
  N      -4.449460      0.910615      6.291774
  C      -3.584537      0.890517      7.468843
  C      -3.058130      2.299272      7.713848
  N      -2.501344      2.854662      6.447608
  C      -2.572669      4.334113      6.416514
  C      -4.021474      4.760669      6.235617
  C      -1.108892      2.368851      6.211551
  C      -0.980018      1.961386      4.741760
  N      -2.128631      1.126390      4.441639
  H      -4.045707      5.812884      5.890247
  H      -4.554891      4.748923      7.209569
  H      -1.984439      4.659131      5.547555
  H      -2.126562      4.772334      7.328551
  H      -0.024679      1.430665      4.579365
  H      -0.971948      2.855928      4.099270
  H      -0.949791      1.480386      6.839030
  H      -0.378565      3.135729      6.520099
  H      -4.131267      0.558945      8.370484
  H      -2.738234      0.185990      7.339995
  H      -3.897363      2.937734      8.020082
  H      -2.293761      2.325235      8.510618
  C      -5.767985      4.472199      4.553843
  C      -7.058349      4.546423      5.387333
  C      -7.565307      3.169001      5.791117
  O      -7.708211      2.338751      4.609399
  C      -8.806288      2.528020      3.850676
  N      -9.926815      2.997691      4.386117
  C     -10.995632      3.098943      3.561840
  N     -11.064391      2.800008      2.275188
  C      -9.898825      2.357792      1.705884
  C      -9.839036      2.057503      0.327594
  C      -8.629903      1.645645     -0.212701
  C      -7.501321      1.541664      0.617218
  N      -7.513043      1.812745      1.922783
  C      -8.700665      2.203533      2.464667
  C      -1.877252     -0.305867      4.551070
  C      -1.568241     -0.961370      3.179957
  C      -2.782511     -1.704081      2.640100
  O      -2.685326     -1.980474      1.216917
  C      -3.070180     -1.021153      0.375271
  N      -3.460709      0.169554      0.813332
  C      -3.829016      1.086866     -0.120040
  N      -3.870779      0.941587     -1.428276
  C      -3.491525     -0.291424     -1.895334
  C      -3.523198     -0.568649     -3.280847
  C      -3.144967     -1.825240     -3.715568
  C      -2.737244     -2.788650     -2.767454
  N      -2.689808     -2.570508     -1.457717
  C      -3.061642     -1.337668     -1.028421
  C      -5.656784      0.119516      6.422950
  C      -5.439135     -1.401018      6.564631
  C      -6.599268     -2.197304      5.996002
  O      -6.462150     -2.194730      4.546949
  C      -7.495345     -1.830914      3.767189
  N      -8.616385     -1.352744      4.277005
  C      -9.592224     -1.010283      3.397917
  N      -9.567883     -1.105981      2.080955
  C      -8.407008     -1.592365      1.543269
  C      -8.259674     -1.721473      0.141276
  C      -7.074745     -2.234756     -0.358139
  C      -6.050394     -2.602944      0.535523
  N      -6.136778     -2.477775      1.859644
  C      -7.300615     -1.981580      2.351801
  H      -5.499090      5.493825      4.207108
  H      -5.970890      3.873416      3.648833
  H      -6.895498      5.138673      6.302665
  H      -7.831332      5.068626      4.801546
  H      -8.521584      3.221526      6.326243
  H      -6.818157      2.644367      6.396306
  H     -11.913816      3.472921      4.028754
  H     -10.743944      2.161683     -0.272033
  H      -8.536225      1.407030     -1.271388
  H      -6.542944      1.226014      0.195733
  H      -1.034943     -0.493800      5.241643
  H      -2.759821     -0.792481      4.998758
  H      -0.718929     -1.655964      3.259581
  H      -1.283103     -0.167422      2.476623
  H      -3.709960     -1.155972      2.823056
  H      -2.881587     -2.697218      3.093645
  H      -4.121810      2.062421      0.283237
  H      -3.848755      0.215340     -3.965932
  H      -3.157237     -2.082278     -4.775889
  H      -2.438163     -3.787347     -3.101335
  H      -6.295474      0.315020      5.550054
  H      -6.250450      0.461601      7.295921
  H      -4.524275     -1.697059      6.027398
  H      -5.292912     -1.680729      7.619860
  H      -7.575384     -1.778676      6.273256
  H      -6.556290     -3.253881      6.298043
  H     -10.504463     -0.610193      3.847875
  H      -9.086522     -1.421779     -0.501827
  H      -6.919311     -2.357923     -1.431258
  H      -5.117352     -3.024809      0.151228
  N      -5.095635      0.930085      3.331120
  H      -4.528178      0.688369      2.500910
  H      -5.964611      1.386992      2.961452
  H      -5.413353      0.036667      3.718727
  N      -3.258240      3.185128      3.132525
  N      -2.997159      3.756601      2.190947
101
Coordinates from ORCA-job orca E -6588.518769456369
  N      -4.645238      3.885078      5.279191
  Mo     -3.870378      2.098265      4.791486
  N      -4.441288      0.910067      6.288691
  C      -3.583202      0.888801      7.470613
  C      -3.062728      2.299656      7.724731
  N      -2.499919      2.861463      6.462941
  C      -2.572125      4.341242      6.432646
  C      -4.020072      4.767102      6.241733
  C      -1.105094      2.378956      6.232903
  C      -0.966103      1.977257      4.760780
  N      -2.111578      1.139332      4.450405
  H      -4.043090      5.816040      5.894025
  H      -4.557713      4.756788      7.211671
  H      -1.978438      4.667106      5.567304
  H      -2.131731      4.779607      7.347415
  H      -0.008136      1.449878      4.602870
  H      -0.955283      2.874786      4.121073
  H      -0.948694      1.488164      6.858808
  H      -0.376799      3.146925      6.548957
  H      -4.134361      0.551287      8.368054
  H      -2.733051      0.188562      7.343546
  H      -3.905555      2.934184      8.029265
  H      -2.302613      2.324927      8.526043
  C      -5.762842      4.469418      4.560234
  C      -7.051747      4.549079      5.393961
  C      -7.560632      3.176841      5.807603
  O      -7.715236      2.343710      4.626937
  C      -8.812149      2.539716      3.865679
  N      -9.928424      3.023613      4.391799
  C     -10.993664      3.123825      3.561630
  N     -11.062475      2.811958      2.276971
  C      -9.901151      2.353204      1.717498
  C      -9.839244      2.035052      0.341169
  C      -8.633112      1.604597     -0.189480
  C      -7.510685      1.496028      0.648633
  N      -7.524483      1.784343      1.952421
  C      -8.708256      2.196943      2.484448
  C      -1.855445     -0.291937      4.559919
  C      -1.562610     -0.955211      3.185400
  C      -2.794748     -1.684871      2.655503
  O      -2.706860     -1.976186      1.231905
  C      -3.091763     -1.025528      0.380384
  N      -3.483207      0.167720      0.806187
  C      -3.847826      1.076985     -0.136971
  N      -3.882179      0.922553     -1.444042
  C      -3.500252     -0.312788     -1.898809
  C      -3.518453     -0.596617     -3.282575
  C      -3.134291     -1.853360     -3.705690
  C      -2.735809     -2.811204     -2.747260
  N      -2.700580     -2.586632     -1.438729
  C      -3.077803     -1.353186     -1.020880
  C      -5.648458      0.115922      6.410630
  C      -5.429038     -1.405328      6.535521
  C      -6.587934     -2.192128      5.957412
  O      -6.449725     -2.174673      4.508571
  C      -7.493343     -1.822921      3.734405
  N      -8.616192     -1.357826      4.256319
  C      -9.605018     -1.027572      3.387586
  N      -9.592171     -1.126329      2.070677
  C      -8.430681     -1.600530      1.519519
  C      -8.297198     -1.732334      0.116798
  C      -7.109122     -2.224167     -0.397988
  C      -6.068585     -2.569658      0.481635
  N      -6.143662     -2.447304      1.807454
  C      -7.310103     -1.971587      2.314834
  H      -5.500043      5.481012      4.203392
  H      -5.966552      3.865121      3.670077
  H      -6.885256      5.147584      6.303733
  H      -7.826964      5.067632      4.807043
  H      -8.513553      3.237744      6.347830
  H      -6.811304      2.648230      6.412661
  H     -11.907323      3.511566      4.019893
  H     -10.739557      2.141639     -0.264981
  H      -8.536808      1.355821     -1.247732
  H      -6.554705      1.164879      0.235756
  H      -1.005581     -0.476728      5.242486
  H      -2.733810     -0.778574      5.019166
  H      -0.721532     -1.661930      3.261905
  H      -1.269302     -0.166635      2.478194
  H      -3.714183     -1.118094      2.841002
  H      -2.909725     -2.676027      3.118100
  H      -4.141020      2.054856      0.255938
  H      -3.837134      0.183635     -3.975684
  H      -3.135115     -2.115155     -4.764342
  H      -2.432061     -3.809904     -3.072099
  H      -6.284747      0.319340      5.537861
  H      -6.245292      0.448919      7.286095
  H      -4.512388     -1.695002      5.996448
  H      -5.284965     -1.697326      7.586706
  H      -7.563923     -1.774554      6.238772
  H      -6.547540     -3.251156      6.248682
  H     -10.517557     -0.629877      3.848249
  H      -9.136491     -1.450219     -0.514868
  H      -6.963955     -2.345706     -1.472873
  H      -5.132161     -2.970759      0.084585
  N      -5.070198      0.940725      3.325445
  H      -4.506722      0.744573      2.477484
  H      -5.962781      1.381504      2.986041
  H      -5.350643      0.022665      3.690181
  N      -3.241055      3.202361      3.142821
  N      -2.979708      3.779343      2.201248
101
Coordinates from ORCA-job orca E -6588.519011509665
  N      -4.645998      3.879940      5.272661
  Mo     -3.878500      2.090506      4.787589
  N      -4.448291      0.913688      6.292500
  C      -3.585830      0.896624      7.471114
  C      -3.059449      2.306670      7.714204
  N      -2.498982      2.857832      6.447525
  C      -2.565170      4.337414      6.410965
  C      -4.012442      4.768753      6.224273
  C      -1.107145      2.367576      6.215272
  C      -0.975829      1.958740      4.745359
  N      -2.124712      1.124266      4.443886
  H      -4.032179      5.815714      5.865622
  H      -4.545476      4.771154      7.197633
  H      -1.973182      4.657343      5.542764
  H      -2.119892      4.777298      7.322495
  H      -0.020456      1.427186      4.585851
  H      -0.965340      2.852684      4.101607
  H      -0.952464      1.479220      6.844282
  H      -0.374863      3.132642      6.524719
  H      -4.134800      0.567454      8.372469
  H      -2.739285      0.191875      7.345793
  H      -3.898844      2.946572      8.016896
  H      -2.296895      2.334011      8.512823
  C      -5.763690      4.461665      4.549117
  C      -7.050885      4.553199      5.384699
  C      -7.562792      3.184367      5.809138
  O      -7.717905      2.339282      4.637073
  C      -8.815114      2.532064      3.874938
  N      -9.930986      3.017695      4.403073
  C     -10.996419      3.121008      3.574684
  N     -11.065047      2.811741      2.289689
  C      -9.904017      2.352399      1.727673
  C      -9.842926      2.037958      0.351138
  C      -8.638543      1.603860     -0.181506
  C      -7.516089      1.490376      0.655045
  N      -7.528608      1.775725      1.959011
  C      -8.711423      2.190976      2.492988
  C      -1.872261     -0.307538      4.557002
  C      -1.561916     -0.968640      3.188110
  C      -2.781882     -1.701102      2.643719
  O      -2.684000     -1.977197      1.219772
  C      -3.068982     -1.019742      0.375933
  N      -3.465080      0.169819      0.810241
  C      -3.831329      1.085047     -0.126416
  N      -3.864061      0.938807     -1.434542
  C      -3.477784     -0.292603     -1.898066
  C      -3.495768     -0.568547     -3.283843
  C      -3.108505     -1.822265     -3.715378
  C      -2.706769     -2.785064     -2.763507
  N      -2.671867     -2.567931     -1.453674
  C      -3.051923     -1.337378     -1.027528
  C      -5.657184      0.123954      6.422773
  C      -5.441413     -1.398361      6.551670
  C      -6.599910     -2.186477      5.970012
  O      -6.459444     -2.166864      4.521379
  C      -7.502958     -1.820116      3.745021
  N      -8.629271     -1.361141      4.262001
  C      -9.616334     -1.034968      3.389670
  N      -9.599911     -1.133439      2.072452
  C      -8.434399     -1.601545      1.527118
  C      -8.296249     -1.733226      0.124527
  C      -7.105335     -2.224671     -0.383901
  C      -6.065600     -2.564646      0.501382
  N      -6.144044     -2.437966      1.826331
  C      -7.314260     -1.966752      2.327770
  H      -5.494947      5.472693      4.182194
  H      -5.969939      3.847658      3.659692
  H      -6.881610      5.156955      6.291458
  H      -7.824573      5.071555      4.794895
  H      -8.516021      3.251750      6.348718
  H      -6.815650      2.660495      6.419385
  H     -11.910380      3.508998      4.035032
  H     -10.743370      2.147743     -0.253582
  H      -8.543941      1.354984     -1.239686
  H      -6.561968      1.154148      0.241091
  H      -1.029522     -0.492139      5.248009
  H      -2.754543     -0.794281      5.006542
  H      -0.720287     -1.671919      3.274936
  H      -1.262506     -0.178990      2.484850
  H      -3.704866     -1.144958      2.826029
  H      -2.890552     -2.694923      3.095903
  H      -4.129135      2.059764      0.273107
  H      -3.817258      0.214935     -3.971676
  H      -3.109470     -2.077869     -4.775831
  H      -2.400833     -3.781722     -3.094864
  H      -6.297737      0.326341      5.552727
  H      -6.247478      0.462415      7.300319
  H      -4.523162     -1.689958      6.016840
  H      -5.301286     -1.688955      7.604152
  H      -7.576835     -1.769563      6.248758
  H      -6.559573     -3.246229      6.261024
  H     -10.531406     -0.643336      3.845895
  H      -9.134835     -1.452544     -0.512715
  H      -6.957275     -2.349255     -1.458033
  H      -5.126704     -2.965389      0.109427
  N      -5.090504      0.930344      3.335023
  H      -4.531782      0.711201      2.491538
  H      -5.972992      1.378813      2.985928
  H      -5.385501      0.025284      3.716013
  N      -3.252368      3.184882      3.131692
  N      -2.992280      3.752755      2.187699
101
Coordinates from ORCA-job orca E -6588.519054337150
  N      -4.647429      3.876154      5.267248
  Mo     -3.878350      2.086469      4.785868
  N      -4.448170      0.912946      6.294413
  C      -3.582998      0.897197      7.471406
  C      -3.056848      2.307325      7.711216
  N      -2.498578      2.856650      6.442336
  C      -2.565733      4.336188      6.404402
  C      -4.013277      4.767126      6.218234
  C      -1.106795      2.366387      6.209058
  C      -0.976059      1.956798      4.740330
  N      -2.123585      1.119899      4.440312
  H      -4.031811      5.814501      5.857047
  H      -4.546589      4.772128      7.192696
  H      -1.974189      4.655703      5.535454
  H      -2.119986      4.776888      7.315456
  H      -0.019515      1.427232      4.580195
  H      -0.967977      2.850029      4.095842
  H      -0.952639      1.478025      6.837880
  H      -0.374454      3.131233      6.518815
  H      -4.130068      0.569144      8.374603
  H      -2.736556      0.192157      7.345466
  H      -3.896426      2.947242      8.014022
  H      -2.293022      2.337102      8.508491
  C      -5.762621      4.459539      4.539396
  C      -7.050453      4.555119      5.373442
  C      -7.564736      3.190812      5.807020
  O      -7.716236      2.336547      4.643420
  C      -8.812834      2.523097      3.880982
  N      -9.931569      3.004463      4.408763
  C     -10.997633      3.103131      3.580777
  N     -11.064495      2.793509      2.296522
  C      -9.900246      2.339984      1.734362
  C      -9.836336      2.029742      0.358304
  C      -8.628298      1.604478     -0.174012
  C      -7.505026      1.495367      0.662506
  N      -7.520644      1.776624      1.965826
  C      -8.706607      2.183015      2.499305
  C      -1.870579     -0.311288      4.556324
  C      -1.561734     -0.973470      3.187663
  C      -2.783909     -1.698961      2.640079
  O      -2.682989     -1.974064      1.215945
  C      -3.062204     -1.014270      0.372869
  N      -3.457181      0.175162      0.808141
  C      -3.815479      1.094263     -0.127857
  N      -3.841852      0.951096     -1.436446
  C      -3.458738     -0.281324     -1.901010
  C      -3.472961     -0.555272     -3.287393
  C      -3.090791     -1.810725     -3.720045
  C      -2.697254     -2.777169     -2.768670
  N      -2.665804     -2.561921     -1.458428
  C      -3.040902     -1.329601     -1.031243
  C      -5.658570      0.127010      6.430030
  C      -5.448588     -1.396371      6.555363
  C      -6.610013     -2.177136      5.971023
  O      -6.468703     -2.147889      4.523008
  C      -7.515699     -1.808730      3.749000
  N      -8.643935     -1.358338      4.267437
  C      -9.633961     -1.038716      3.396576
  N      -9.618478     -1.137522      2.079458
  C      -8.451838     -1.599791      1.533194
  C      -8.315863     -1.735452      0.131064
  C      -7.124344     -2.224353     -0.378133
  C      -6.080958     -2.555452      0.505849
  N      -6.156871     -2.423228      1.829899
  C      -7.328351     -1.956191      2.332359
  H      -5.489081      5.471570      4.172289
  H      -5.967754      3.844783      3.647127
  H      -6.881649      5.163377      6.276346
  H      -7.822421      5.070425      4.781295
  H      -8.519279      3.261703      6.342760
  H      -6.821401      2.673451      6.422585
  H     -11.914779      3.485733      4.041691
  H     -10.737357      2.136450     -0.246491
  H      -8.531668      1.359210     -1.231414
  H      -6.548575      1.163680      0.249440
  H      -1.026793     -0.494698      5.246418
  H      -2.751882     -0.797527      5.007877
  H      -0.723263     -1.680389      3.275877
  H      -1.257246     -0.184856      2.485654
  H      -3.704176     -1.138409      2.820479
  H      -2.899194     -2.692521      3.090448
  H      -4.111671      2.069508      0.272633
  H      -3.788405      0.230858     -3.974765
  H      -3.089580     -2.064932     -4.781036
  H      -2.395823     -3.775505     -3.101064
  H      -6.303923      0.333544      5.564622
  H      -6.241900      0.466340      7.311456
  H      -4.531223     -1.689772      6.020374
  H      -5.309715     -1.690697      7.607221
  H      -7.585214     -1.758651      6.252483
  H      -6.574038     -3.238550      6.255643
  H     -10.550497     -0.655422      3.853523
  H      -9.156901     -1.461950     -0.505168
  H      -6.978742     -2.354001     -1.451500
  H      -5.141417     -2.954970      0.113175
  N      -5.086072      0.909636      3.341337
  H      -4.528772      0.691597      2.496803
  H      -5.975382      1.347425      2.992430
  H      -5.369500      0.003040      3.727909
  N      -3.256318      3.176746      3.126655
  N      -3.003048      3.742134      2.179014
101
Coordinates from ORCA-job orca E -6588.519140892170
  N      -4.641598      3.873405      5.264595
  Mo     -3.877208      2.082351      4.784313
  N      -4.447846      0.916338      6.298497
  C      -3.580018      0.903167      7.473328
  C      -3.050252      2.313223      7.706615
  N      -2.492855      2.854992      6.434301
  C      -2.553977      4.334525      6.390077
  C      -4.000462      4.771108      6.204075
  C      -1.103242      2.358147      6.200747
  C      -0.976082      1.945178      4.732584
  N      -2.126054      1.110436      4.436240
  H      -4.014977      5.814335      5.831529
  H      -4.530352      4.789001      7.179965
  H      -1.962266      4.648112      5.519223
  H      -2.105163      4.777248      7.298592
  H      -0.020830      1.413318      4.572204
  H      -0.967152      2.836940      4.086007
  H      -0.952688      1.470136      6.830900
  H      -0.367244      3.120085      6.508520
  H      -4.125606      0.579778      8.378971
  H      -2.735294      0.196009      7.348332
  H      -3.887601      2.956693      8.007941
  H      -2.284940      2.344473      8.502407
  C      -5.755331      4.452889      4.530926
  C      -7.042068      4.560937      5.364741
  C      -7.560044      3.201987      5.811754
  O      -7.716896      2.336965      4.655568
  C      -8.815892      2.518855      3.894372
  N      -9.932758      3.004452      4.421734
  C     -11.000211      3.099753      3.595257
  N     -11.069630      2.784368      2.312207
  C      -9.907545      2.326263      1.750076
  C      -9.845866      2.010818      0.374538
  C      -8.640022      1.579063     -0.157656
  C      -7.516945      1.467469      0.678944
  N      -7.530002      1.754633      1.981463
  C      -8.713516      2.169639      2.514549
  C      -1.876622     -0.321079      4.556631
  C      -1.562795     -0.986963      3.190937
  C      -2.784640     -1.706879      2.635181
  O      -2.677430     -1.974157      1.210160
  C      -3.055531     -1.011377      0.370307
  N      -3.461146      0.172945      0.808911
  C      -3.817798      1.095134     -0.125022
  N      -3.831533      0.959442     -1.434654
  C      -3.436078     -0.267320     -1.902998
  C      -3.434295     -0.532239     -3.291267
  C      -3.039602     -1.782000     -3.727737
  C      -2.650217     -2.752309     -2.778089
  N      -2.633541     -2.545291     -1.466498
  C      -3.020370     -1.318274     -1.035530
  C      -5.662082      0.138183      6.441927
  C      -5.461476     -1.387267      6.561772
  C      -6.624651     -2.158814      5.968599
  O      -6.480097     -2.119478      4.520605
  C      -7.532964     -1.796337      3.745879
  N      -8.666631     -1.359770      4.264791
  C      -9.661548     -1.054225      3.394836
  N      -9.647127     -1.157574      2.077983
  C      -8.475600     -1.607212      1.531314
  C      -8.341365     -1.747686      0.129577
  C      -7.144581     -2.222670     -0.380626
  C      -6.094217     -2.534252      0.502396
  N      -6.168397     -2.396672      1.826136
  C      -7.345391     -1.944550      2.329555
  H      -5.478998      5.459306      4.152312
  H      -5.962078      3.828923      3.646188
  H      -6.870219      5.176957      6.262233
  H      -7.813359      5.073742      4.768890
  H      -8.513452      3.281852      6.348686
  H      -6.817925      2.686515      6.431904
  H     -11.915812      3.485277      4.056075
  H     -10.746867      2.118137     -0.230157
  H      -8.545176      1.330114     -1.214902
  H      -6.562856      1.127812      0.266887
  H      -1.035788     -0.504787      5.250358
  H      -2.760643     -0.804808      5.005475
  H      -0.728423     -1.697855      3.286248
  H      -1.248609     -0.200684      2.490399
  H      -3.704784     -1.145348      2.814172
  H      -2.903708     -2.702995      3.079391
  H      -4.123627      2.066143      0.277959
  H      -3.747524      0.256479     -3.976889
  H      -3.025579     -2.029116     -4.790236
  H      -2.339299     -3.746496     -3.113469
  H      -6.312717      0.350827      5.582003
  H      -6.235192      0.480195      7.328937
  H      -4.542661     -1.682995      6.030772
  H      -5.329849     -1.687451      7.613020
  H      -7.598518     -1.737490      6.250155
  H      -6.595039     -3.222386      6.247031
  H     -10.581784     -0.679704      3.852031
  H      -9.187789     -1.489364     -0.506091
  H      -7.000769     -2.355824     -1.454022
  H      -5.150255     -2.921809      0.108858
  N      -5.092465      0.903801      3.350089
  H      -4.539845      0.684910      2.502535
  H      -5.982819      1.340835      3.003578
  H      -5.373016     -0.001754      3.740960
  N      -3.257994      3.168206      3.121357
  N      -3.008403      3.731044      2.171341
101
Coordinates from ORCA-job orca E -6588.519238486225
  N      -4.634146      3.872431      5.267792
  Mo     -3.877315      2.079240      4.787552
  N      -4.446544      0.922638      6.310718
  C      -3.572339      0.910785      7.480365
  C      -3.037182      2.320767      7.706403
  N      -2.483939      2.853626      6.428178
  C      -2.537254      4.333179      6.376041
  C      -3.982986      4.776797      6.193880
  C      -1.097497      2.348744      6.191071
  C      -0.977758      1.933734      4.722389
  N      -2.130489      1.100466      4.432178
  H      -3.993396      5.815576      5.809945
  H      -4.506279      4.807534      7.172755
  H      -1.948034      4.639285      5.500753
  H      -2.082098      4.779224      7.279935
  H      -0.023545      1.400636      4.558940
  H      -0.970108      2.824628      4.074173
  H      -0.950960      1.459617      6.820717
  H      -0.356389      3.106485      6.497136
  H      -4.112702      0.590255      8.390163
  H      -2.728854      0.202781      7.352398
  H      -3.870503      2.968826      8.008925
  H      -2.267633      2.352891      8.498182
  C      -5.742382      4.450964      4.524518
  C      -7.029059      4.577454      5.356048
  C      -7.553543      3.228316      5.824845
  O      -7.719457      2.347495      4.679909
  C      -8.820320      2.521091      3.919060
  N      -9.935519      3.014933      4.441252
  C     -11.003261      3.102017      3.614379
  N     -11.073506      2.774272      2.334375
  C      -9.913356      2.307264      1.776888
  C      -9.851550      1.979261      0.403425
  C      -8.647896      1.534686     -0.122973
  C      -7.527702      1.420366      0.717864
  N      -7.540457      1.721305      2.017617
  C      -8.721238      2.152531      2.544393
  C      -1.883411     -0.330476      4.559785
  C      -1.565937     -1.001261      3.197355
  C      -2.786973     -1.715816      2.634459
  O      -2.675022     -1.972822      1.207297
  C      -3.051643     -1.007248      0.370930
  N      -3.467307      0.172240      0.811011
  C      -3.824723      1.095594     -0.120991
  N      -3.828399      0.964662     -1.430265
  C      -3.420231     -0.256699     -1.901448
  C      -3.404135     -0.515118     -3.290653
  C      -2.996498     -1.759269     -3.729980
  C      -2.609178     -2.731460     -2.781959
  N      -2.606159     -2.530136     -1.470193
  C      -3.004418     -1.307966     -1.036387
  C      -5.666684      0.155105      6.464628
  C      -5.480927     -1.374634      6.564351
  C      -6.642806     -2.124390      5.943217
  O      -6.484468     -2.054997      4.497439
  C      -7.547568     -1.769037      3.719273
  N      -8.694638     -1.366557      4.237733
  C      -9.698717     -1.093517      3.367971
  N      -9.683311     -1.204952      2.051374
  C      -8.500130     -1.626204      1.505701
  C      -8.367241     -1.779042      0.105204
  C      -7.158232     -2.224048     -0.404902
  C      -6.094531     -2.490918      0.477364
  N      -6.167254     -2.340233      1.800096
  C      -7.356901     -1.920297      2.303896
  H      -5.461255      5.450847      4.134773
  H      -5.950910      3.817906      3.647865
  H      -6.854051      5.207292      6.244104
  H      -7.799642      5.084866      4.752940
  H      -8.504973      3.322794      6.363022
  H      -6.813652      2.714930      6.451999
  H     -11.917486      3.493193      4.071575
  H     -10.750642      2.086481     -0.204435
  H      -8.553170      1.276743     -1.178820
  H      -6.576338      1.065977      0.312344
  H      -1.044002     -0.512618      5.255878
  H      -2.768587     -0.812408      5.008020
  H      -0.735544     -1.715499      3.300305
  H      -1.242535     -0.217649      2.497565
  H      -3.706869     -1.156289      2.813601
  H      -2.907941     -2.714271      3.070496
  H      -4.139873      2.062956      0.282430
  H      -3.717022      0.274694     -3.974257
  H      -2.970540     -2.001436     -4.793213
  H      -2.288307     -3.721801     -3.119752
  H      -6.325894      0.382319      5.614894
  H      -6.222372      0.496130      7.363624
  H      -4.555538     -1.670225      6.044295
  H      -5.368882     -1.693096      7.611966
  H      -7.616078     -1.699370      6.223069
  H      -6.626642     -3.193518      6.201494
  H     -10.628509     -0.739470      3.824216
  H      -9.224187     -1.555528     -0.530455
  H      -7.016448     -2.366196     -1.477798
  H      -5.140832     -2.854244      0.083889
  N      -5.100471      0.894332      3.369528
  H      -4.555160      0.683275      2.515604
  H      -5.996148      1.322179      3.027879
  H      -5.366925     -0.013910      3.761720
  N      -3.266436      3.158609      3.118223
  N      -3.023496      3.718004      2.164497
101
Coordinates from ORCA-job orca E -6588.519286903081
  N      -4.630154      3.869641      5.264242
  Mo     -3.878337      2.074391      4.785759
  N      -4.442896      0.924465      6.315774
  C      -3.562919      0.912952      7.480522
  C      -3.023856      2.322341      7.700904
  N      -2.476059      2.850293      6.418482
  C      -2.527280      4.329573      6.361865
  C      -3.973393      4.774813      6.185457
  C      -1.091467      2.342634      6.176657
  C      -0.979023      1.924644      4.708488
  N      -2.133863      1.092586      4.425556
  H      -3.984288      5.812563      5.799786
  H      -4.491799      4.807514      7.166608
  H      -1.942153      4.632174      5.482744
  H      -2.067276      4.778265      7.261882
  H      -0.026092      1.390414      4.541530
  H      -0.973792      2.814025      4.058675
  H      -0.944030      1.454131      6.806425
  H      -0.348128      3.099106      6.478805
  H      -4.098373      0.594302      8.393536
  H      -2.720686      0.204154      7.349278
  H      -3.854045      2.973075      8.005941
  H      -2.250157      2.354764      8.488466
  C      -5.735274      4.450300      4.519261
  C      -7.021866      4.581403      5.351064
  C      -7.545713      3.234044      5.826431
  O      -7.714996      2.350041      4.684355
  C      -8.821429      2.517766      3.930135
  N      -9.933217      3.014888      4.457141
  C     -11.005557      3.100094      3.636093
  N     -11.083048      2.769013      2.357133
  C      -9.926467      2.298999      1.794339
  C      -9.871584      1.970997      0.420417
  C      -8.670685      1.525191     -0.111934
  C      -7.546753      1.408663      0.723759
  N      -7.552966      1.709337      2.023703
  C      -8.730762      2.143517      2.556073
  C      -1.889410     -0.338283      4.557501
  C      -1.572033     -1.012811      3.196635
  C      -2.794931     -1.722000      2.629799
  O      -2.674195     -1.975907      1.202576
  C      -3.049744     -1.009555      0.366572
  N      -3.485717      0.162623      0.806771
  C      -3.842123      1.086047     -0.126837
  N      -3.824017      0.962460     -1.437750
  C      -3.391076     -0.249920     -1.909085
  C      -3.345891     -0.498386     -3.300186
  C      -2.912499     -1.733134     -3.739276
  C      -2.529844     -2.706808     -2.789063
  N      -2.553749     -2.514459     -1.476002
  C      -2.976663     -1.301222     -1.042206
  C      -5.667227      0.166259      6.478497
  C      -5.494523     -1.365888      6.573291
  C      -6.661996     -2.102577      5.946089
  O      -6.501969     -2.022453      4.500316
  C      -7.569782     -1.755039      3.721257
  N      -8.721391     -1.364803      4.239909
  C      -9.728780     -1.105746      3.370348
  N      -9.713454     -1.221611      2.054621
  C      -8.526627     -1.632931      1.509281
  C      -8.394921     -1.791562      0.109806
  C      -7.182196     -2.227145     -0.399898
  C      -6.113735     -2.477663      0.481839
  N      -6.184840     -2.319411      1.803368
  C      -7.378602     -1.910272      2.307061
  H      -5.452674      5.448740      4.128275
  H      -5.945125      3.816691      3.644059
  H      -6.846730      5.215866      6.236067
  H      -7.793352      5.085836      4.746077
  H      -8.495933      3.330867      6.366936
  H      -6.804322      2.721675      6.453088
  H     -11.916895      3.493272      4.097637
  H     -10.773208      2.080070     -0.183240
  H      -8.581375      1.267344     -1.168346
  H      -6.597536      1.052639      0.313973
  H      -1.051157     -0.521136      5.254888
  H      -2.776365     -0.817258      5.005953
  H      -0.744762     -1.730740      3.302161
  H      -1.243347     -0.231012      2.497234
  H      -3.714991     -1.158007      2.805040
  H      -2.922366     -2.722242      3.063959
  H      -4.177861      2.046281      0.276885
  H      -3.656854      0.292242     -3.985112
  H      -2.862864     -1.967590     -4.803612
  H      -2.189101     -3.689907     -3.126697
  H      -6.331014      0.400525      5.634169
  H      -6.211494      0.510366      7.382902
  H      -4.569724     -1.667428      6.056180
  H      -5.389410     -1.689496      7.620626
  H      -7.631258     -1.671058      6.228582
  H      -6.656349     -3.173978      6.197381
  H     -10.662185     -0.760854      3.826083
  H      -9.255630     -1.580207     -0.525915
  H      -7.041820     -2.374097     -1.471923
  H      -5.157109     -2.833405      0.088775
  N      -5.107426      0.884949      3.377256
  H      -4.563889      0.676675      2.521099
  H      -6.007555      1.308535      3.037178
  H      -5.368708     -0.025826      3.771165
  N      -3.274383      3.148548      3.111796
  N      -3.034905      3.706848      2.156424
101
Coordinates from ORCA-job orca E -6588.519340523239
  N      -4.626112      3.870602      5.262634
  Mo     -3.874833      2.074340      4.784302
  N      -4.438513      0.923891      6.315635
  C      -3.557152      0.909221      7.479400
  C      -3.016804      2.318223      7.702316
  N      -2.470751      2.849450      6.419638
  C      -2.524226      4.329252      6.364806
  C      -3.970522      4.772131      6.189656
  C      -1.085672      2.344792      6.175366
  C      -0.974300      1.927977      4.706118
  N      -2.129186      1.094496      4.424535
  H      -3.983043      5.812579      5.810464
  H      -4.489499      4.797030      7.171128
  H      -1.940313      4.633842      5.485018
  H      -2.064156      4.778174      7.265105
  H      -0.021219      1.394622      4.537383
  H      -0.970481      2.817990      4.056689
  H      -0.936154      1.455380      6.803913
  H      -0.343081      3.102879      6.478196
  H      -4.090991      0.587469      8.392657
  H      -2.714614      0.201224      7.344818
  H      -3.846158      2.968715      8.010270
  H      -2.241599      2.348865      8.488718
  C      -5.726119      4.456837      4.515652
  C      -7.015476      4.586233      5.344032
  C      -7.540176      3.238736      5.818438
  O      -7.707926      2.355986      4.676491
  C      -8.818739      2.516758      3.928366
  N      -9.929996      3.009100      4.461196
  C     -11.007841      3.087534      3.646324
  N     -11.091580      2.754567      2.368311
  C      -9.935631      2.289730      1.799388
  C      -9.887520      1.962182      0.425330
  C      -8.686690      1.524802     -0.114234
  C      -7.556856      1.414805      0.714452
  N      -7.556860      1.713740      2.014747
  C      -8.734185      2.140893      2.554148
  C      -1.884221     -0.335709      4.560317
  C      -1.564524     -1.012981      3.201402
  C      -2.785688     -1.727820      2.638004
  O      -2.666388     -1.982185      1.210117
  C      -3.042737     -1.014398      0.376602
  N      -3.476554      0.156811      0.820331
  C      -3.837702      1.081067     -0.109727
  N      -3.825878      0.959855     -1.420234
  C      -3.392739     -0.250944     -1.895438
  C      -3.352497     -0.496998     -3.286628
  C      -2.918204     -1.729982     -3.729683
  C      -2.529543     -2.704424     -2.783386
  N      -2.549175     -2.514453     -1.470356
  C      -2.973051     -1.303021     -1.032762
  C      -5.666319      0.170580      6.478400
  C      -5.501933     -1.363108      6.569953
  C      -6.672189     -2.090549      5.937438
  O      -6.508338     -2.002942      4.492417
  C      -7.578081     -1.748472      3.711725
  N      -8.733499     -1.366577      4.229236
  C      -9.742292     -1.117604      3.358173
  N      -9.724662     -1.235516      2.042422
  C      -8.534609     -1.639570      1.498753
  C      -8.400882     -1.801182      0.099576
  C      -7.184620     -2.228562     -0.408463
  C      -6.115205     -2.468633      0.474864
  N      -6.187793     -2.307325      1.796369
  C      -7.384977     -1.906578      2.298512
  H      -5.441991      5.456741      4.129948
  H      -5.936102      3.827761      3.637442
  H      -6.843978      5.222229      6.228324
  H      -7.785234      5.088220      4.735845
  H      -8.491069      3.334066      6.357483
  H      -6.799342      2.727272      6.444741
  H     -11.918708      3.476296      4.112920
  H     -10.793622      2.066665     -0.172687
  H      -8.602271      1.267879     -1.170847
  H      -6.607396      1.066698      0.298245
  H      -1.048067     -0.517413      5.260366
  H      -2.772077     -0.813406      5.007889
  H      -0.734453     -1.727367      3.307465
  H      -1.240283     -0.232078      2.499132
  H      -3.707575     -1.167245      2.814159
  H      -2.909224     -2.728178      3.073005
  H      -4.172485      2.040180      0.297077
  H      -3.667857      0.294103     -3.968387
  H      -2.871950     -1.962934     -4.794177
  H      -2.187706     -3.686102     -3.124555
  H      -6.329696      0.409500      5.634757
  H      -6.207303      0.515445      7.384464
  H      -4.576688     -1.668876      6.056265
  H      -5.403704     -1.689929      7.617287
  H      -7.638990     -1.654244      6.220849
  H      -6.674312     -3.163357      6.183439
  H     -10.678886     -0.779528      3.812351
  H      -9.262529     -1.598590     -0.537020
  H      -7.042382     -2.377190     -1.480317
  H      -5.155941     -2.817929      0.083226
  N      -5.103494      0.884310      3.375565
  H      -4.555034      0.671724      2.523931
  H      -5.999924      1.308524      3.028338
  H      -5.372238     -0.024001      3.769463
  N      -3.271502      3.150583      3.112142
  N      -3.028706      3.714949      2.160115
101
Coordinates from ORCA-job orca E -6588.519383812643
  N      -4.626499      3.871237      5.265244
  Mo     -3.878283      2.073005      4.787608
  N      -4.435248      0.923475      6.321109
  C      -3.550471      0.905525      7.481507
  C      -3.008246      2.313502      7.704999
  N      -2.467078      2.847012      6.421554
  C      -2.524515      4.326626      6.368314
  C      -3.972166      4.765371      6.200108
  C      -1.082206      2.345791      6.171731
  C      -0.976621      1.928195      4.702298
  N      -2.132620      1.094799      4.426270
  H      -3.990017      5.809373      5.832481
  H      -4.489607      4.777291      7.182357
  H      -1.945510      4.633155      5.486151
  H      -2.061920      4.776271      7.266766
  H      -0.024588      1.394427      4.529377
  H      -0.975901      2.817860      4.052874
  H      -0.926893      1.457267      6.799857
  H      -0.340345      3.105712      6.470346
  H      -4.080839      0.581413      8.395649
  H      -2.708220      0.198117      7.341933
  H      -3.835806      2.963939      8.017795
  H      -2.229715      2.341863      8.487960
  C      -5.723751      4.464873      4.521943
  C      -7.015447      4.592033      5.348404
  C      -7.540537      3.243499      5.818334
  O      -7.706869      2.365842      4.673423
  C      -8.816081      2.524274      3.923783
  N      -9.928117      3.019209      4.452487
  C     -11.004703      3.093562      3.635661
  N     -11.086551      2.754309      2.359661
  C      -9.929354      2.287020      1.795018
  C      -9.879553      1.952905      0.423001
  C      -8.677612      1.515201     -0.112951
  C      -7.548712      1.411715      0.716874
  N      -7.550738      1.715596      2.015820
  C      -8.729200      2.142321      2.551826
  C      -1.886201     -0.335253      4.561854
  C      -1.567073     -1.009768      3.201652
  C      -2.787577     -1.725915      2.638678
  O      -2.668315     -1.980368      1.210862
  C      -3.044819     -1.012607      0.376894
  N      -3.479600      0.158728      0.820045
  C      -3.845988      1.080620     -0.110568
  N      -3.838629      0.957266     -1.421102
  C      -3.402708     -0.253214     -1.895642
  C      -3.366563     -0.502319     -3.286726
  C      -2.929542     -1.735108     -3.728881
  C      -2.533211     -2.706328     -2.782127
  N      -2.549344     -2.513594     -1.469286
  C      -2.976552     -1.302621     -1.032462
  C      -5.664668      0.172841      6.483863
  C      -5.504153     -1.361815      6.571441
  C      -6.676023     -2.080686      5.932920
  O      -6.506396     -1.981411      4.489908
  C      -7.577010     -1.739560      3.707729
  N      -8.737265     -1.370836      4.224424
  C      -9.747876     -1.134345      3.351952
  N      -9.727634     -1.252816      2.036240
  C      -8.533104     -1.644588      1.493982
  C      -8.397187     -1.809476      0.095687
  C      -7.176400     -2.227080     -0.410160
  C      -6.105239     -2.452932      0.473989
  N      -6.179330     -2.287396      1.794877
  C      -7.381234     -1.897544      2.295431
  H      -5.438193      5.468219      4.143882
  H      -5.935658      3.842222      3.638527
  H      -6.847532      5.227567      6.233456
  H      -7.783983      5.093222      4.737693
  H      -8.491818      3.336342      6.356580
  H      -6.798621      2.731455      6.442001
  H     -11.916445      3.484651      4.098844
  H     -10.785298      2.053092     -0.176043
  H      -8.591865      1.252461     -1.167539
  H      -6.598256      1.064599      0.303208
  H      -1.049727     -0.517003      5.261819
  H      -2.773668     -0.813894      5.009483
  H      -0.735385     -1.723077      3.303588
  H      -1.247234     -0.226731      2.499941
  H      -3.710334     -1.167295      2.814314
  H      -2.909064     -2.725535      3.074204
  H      -4.182584      2.039601      0.296109
  H      -3.687387      0.286324     -3.968880
  H      -2.886209     -1.970785     -4.793141
  H      -2.188449     -3.687561     -3.122795
  H      -6.326797      0.414192      5.639942
  H      -6.204929      0.516773      7.390381
  H      -4.578790     -1.669445      6.058798
  H      -5.410889     -1.692326      7.617833
  H      -7.641212     -1.641216      6.217770
  H      -6.684330     -3.155141      6.170755
  H     -10.689037     -0.808266      3.804898
  H      -9.260595     -1.618750     -0.541161
  H      -7.032007     -2.379405     -1.480734
  H      -5.142536     -2.796096      0.084425
  N      -5.106618      0.882162      3.377708
  H      -4.555267      0.668161      2.528472
  H      -6.002615      1.305971      3.028188
  H      -5.379244     -0.026401      3.770798
  N      -3.278278      3.149040      3.115047
  N      -3.030961      3.716020      2.166168
101
Coordinates from ORCA-job orca E -6588.519404695781
  N      -4.622250      3.871931      5.263471
  Mo     -3.874165      2.073233      4.786662
  N      -4.432168      0.924415      6.320122
  C      -3.547917      0.904756      7.480928
  C      -3.004805      2.312427      7.705343
  N      -2.463310      2.847176      6.422523
  C      -2.521904      4.326882      6.370188
  C      -3.969629      4.764584      6.201194
  C      -1.078371      2.346815      6.172520
  C      -0.972514      1.928930      4.702991
  N      -2.128751      1.095345      4.426958
  H      -3.988137      5.809387      5.835689
  H      -4.488678      4.774018      7.182652
  H      -1.942254      4.634324      5.488719
  H      -2.060247      4.775992      7.269406
  H      -0.020703      1.394901      4.530019
  H      -0.971843      2.818544      4.053395
  H      -0.922185      1.458707      6.801222
  H      -0.336513      3.107366      6.470344
  H      -4.079290      0.580841      8.394664
  H      -2.706575      0.196331      7.341179
  H      -3.832362      2.962641      8.018660
  H      -2.226357      2.339997      8.488480
  C      -5.718597      4.466128      4.519668
  C      -7.010642      4.594986      5.345259
  C      -7.535610      3.246921      5.816868
  O      -7.700974      2.366947      4.673798
  C      -8.811221      2.521578      3.924801
  N      -9.923476      3.017059      4.453019
  C     -11.001335      3.086509      3.637268
  N     -11.084525      2.741479      2.362923
  C      -9.926930      2.273926      1.798596
  C      -9.878757      1.933786      0.428151
  C      -8.676318      1.497343     -0.108148
  C      -7.545572      1.400857      0.720020
  N      -7.546372      1.709432      2.017932
  C      -8.725106      2.134868      2.554189
  C      -1.881863     -0.334675      4.563777
  C      -1.559813     -1.008928      3.204409
  C      -2.779482     -1.724835      2.639088
  O      -2.660225     -1.978148      1.211141
  C      -3.037197     -1.009508      0.378100
  N      -3.471187      0.161521      0.823093
  C      -3.837838      1.084883     -0.105814
  N      -3.832244      0.963150     -1.416441
  C      -3.397625     -0.247211     -1.892768
  C      -3.363989     -0.494910     -3.284120
  C      -2.928229     -1.727500     -3.728401
  C      -2.530120     -2.699763     -2.783610
  N      -2.543849     -2.508529     -1.470446
  C      -2.970246     -1.297824     -1.031554
  C      -5.664782      0.178890      6.482111
  C      -5.512056     -1.356494      6.567741
  C      -6.689024     -2.067848      5.929697
  O      -6.520965     -1.965501      4.486504
  C      -7.594606     -1.735540      3.704106
  N      -8.757656     -1.376293      4.220787
  C      -9.770597     -1.149623      3.348399
  N      -9.749995     -1.268772      2.032530
  C      -8.552605     -1.651532      1.490469
  C      -8.415985     -1.816738      0.092191
  C      -7.192774     -2.227834     -0.413321
  C      -6.119817     -2.445256      0.471030
  N      -6.194028     -2.276800      1.791665
  C      -7.398511     -1.894312      2.292025
  H      -5.431372      5.468334      4.140472
  H      -5.930622      3.842604      3.637151
  H      -6.843124      5.231406      6.229766
  H      -7.778150      5.095667      4.732858
  H      -8.487047      3.340541      6.354915
  H      -6.793139      2.736696      6.441593
  H     -11.913209      3.478429      4.099831
  H     -10.786033      2.028770     -0.169583
  H      -8.591484      1.230759     -1.161829
  H      -6.594458      1.055443      0.306106
  H      -1.046689     -0.515625      5.265466
  H      -2.769904     -0.813403      5.009834
  H      -0.728740     -1.722502      3.307501
  H      -1.238588     -0.225875      2.503310
  H      -3.701976     -1.166922      2.815022
  H      -2.900406     -2.724600      3.073500
  H      -4.172581      2.043793      0.302673
  H      -3.685761      0.294439     -3.964860
  H      -2.887101     -1.962060     -4.792974
  H      -2.185947     -3.680678     -3.126075
  H      -6.325856      0.424070      5.638663
  H      -6.203818      0.523907      7.388925
  H      -4.589424     -1.668258      6.052865
  H      -5.419247     -1.688375      7.613619
  H      -7.651408     -1.624295      6.217495
  H      -6.702632     -3.142780      6.165098
  H     -10.714222     -0.831192      3.801356
  H      -9.281166     -1.630988     -0.545244
  H      -7.047557     -2.381097     -1.483847
  H      -5.155096     -2.782787      0.081633
  N      -5.100227      0.881883      3.376390
  H      -4.548714      0.665882      2.527859
  H      -5.995806      1.306447      3.028076
  H      -5.374299     -0.024905      3.771041
  N      -3.271929      3.150581      3.115542
  N      -3.020589      3.719866      2.169372
101
Coordinates from ORCA-job orca E -6588.519424125184
  N      -4.617948      3.870951      5.259950
  Mo     -3.871605      2.070792      4.784354
  N      -4.429881      0.925350      6.319981
  C      -3.545275      0.905249      7.480496
  C      -3.000536      2.312341      7.703118
  N      -2.459522      2.845618      6.419998
  C      -2.517719      4.325233      6.367323
  C      -3.965329      4.763247      6.198118
  C      -1.075499      2.343213      6.169533
  C      -0.970805      1.922448      4.700879
  N      -2.128760      1.090520      4.426051
  H      -3.983827      5.808129      5.832195
  H      -4.485196      4.773475      7.179098
  H      -1.937423      4.632478      5.486353
  H      -2.056073      4.773554      7.266916
  H      -0.020167      1.386199      4.528477
  H      -0.969116      2.810937      4.049799
  H      -0.919276      1.456622      6.800507
  H      -0.331939      3.103285      6.464115
  H      -4.077553      0.583907      8.394620
  H      -2.705894      0.194536      7.341160
  H      -3.827624      2.963134      8.016537
  H      -2.221638      2.339783      8.485848
  C      -5.713905      4.466358      4.515220
  C      -7.006003      4.599327      5.339475
  C      -7.534630      3.252596      5.811108
  O      -7.700450      2.371256      4.668863
  C      -8.812749      2.524525      3.921744
  N      -9.923282      3.021354      4.451669
  C     -11.003294      3.088343      3.638745
  N     -11.090213      2.739076      2.365740
  C      -9.934120      2.270616      1.799246
  C      -9.890041      1.925463      0.430002
  C      -8.689049      1.488542     -0.109207
  C      -7.555482      1.397154      0.715274
  N      -7.552508      1.709689      2.012511
  C      -8.729820      2.135130      2.551508
  C      -1.884677     -0.340188      4.566042
  C      -1.559125     -1.016618      3.208621
  C      -2.777850     -1.732487      2.639560
  O      -2.657742     -1.981583      1.211188
  C      -3.035538     -1.010097      0.381349
  N      -3.472362      0.157833      0.831822
  C      -3.840217      1.085051     -0.092483
  N      -3.834569      0.969542     -1.403855
  C      -3.398089     -0.237867     -1.885634
  C      -3.365111     -0.478898     -3.278166
  C      -2.927244     -1.708441     -3.728562
  C      -2.526129     -2.683974     -2.788669
  N      -2.539209     -2.499389     -1.474193
  C      -2.968155     -1.291740     -1.029362
  C      -5.664618      0.184376      6.484296
  C      -5.516354     -1.351564      6.571276
  C      -6.695612     -2.058781      5.932335
  O      -6.524555     -1.955960      4.489558
  C      -7.597876     -1.734127      3.704384
  N      -8.764419     -1.380999      4.217797
  C      -9.777158     -1.161768      3.342929
  N      -9.753386     -1.282914      2.026985
  C      -8.552008     -1.659804      1.488477
  C      -8.411594     -1.827530      0.090893
  C      -7.185560     -2.234321     -0.411205
  C      -6.113257     -2.443642      0.475700
  N      -6.190351     -2.271136      1.795915
  C      -7.397953     -1.893913      2.292958
  H      -5.422500      5.467157      4.134780
  H      -5.926141      3.841432      3.633156
  H      -6.836482      5.234671      6.224519
  H      -7.771011      5.102751      4.726048
  H      -8.486514      3.349198      6.347710
  H      -6.793675      2.742279      6.438132
  H     -11.913465      3.482303      4.102357
  H     -10.799373      2.016487     -0.164673
  H      -8.607045      1.218483     -1.162574
  H      -6.605210      1.052032      0.298924
  H      -1.052194     -0.521383      5.270924
  H      -2.775497     -0.816220      5.009538
  H      -0.729228     -1.731022      3.314809
  H      -1.234623     -0.234598      2.507672
  H      -3.701094     -1.175822      2.817345
  H      -2.896843     -2.734201      3.070782
  H      -4.176630      2.040866      0.321271
  H      -3.688850      0.312741     -3.955210
  H      -2.886808     -1.937494     -4.794427
  H      -2.179720     -3.662140     -3.135940
  H      -6.326345      0.430329      5.641618
  H      -6.202204      0.532081      7.391082
  H      -4.595223     -1.666001      6.055102
  H      -5.424045     -1.683037      7.617090
  H      -7.656848     -1.611432      6.218819
  H      -6.713531     -3.133776      6.167830
  H     -10.724056     -0.848042      3.793337
  H      -9.276617     -1.647430     -0.548401
  H      -7.037065     -2.390091     -1.481138
  H      -5.146467     -2.777750      0.088766
  N      -5.100363      0.880685      3.377435
  H      -4.549033      0.653781      2.531599
  H      -5.991279      1.311949      3.027565
  H      -5.383552     -0.019943      3.778611
  N      -3.266305      3.148608      3.114195
  N      -3.011285      3.721662      2.171648
101
Coordinates from ORCA-job orca E -6588.519434099679
  N      -4.617061      3.871105      5.259804
  Mo     -3.871190      2.070578      4.784062
  N      -4.429204      0.925427      6.319446
  C      -3.544515      0.904542      7.479818
  C      -2.999752      2.311444      7.703160
  N      -2.459035      2.845372      6.420297
  C      -2.517646      4.324883      6.368205
  C      -3.965481      4.762383      6.199069
  C      -1.075191      2.342680      6.169444
  C      -0.970779      1.921040      4.701117
  N      -2.129088      1.089741      4.426583
  H      -3.984481      5.807590      5.834669
  H      -4.485470      4.771205      7.179772
  H      -1.937474      4.632743      5.487407
  H      -2.056118      4.772923      7.267975
  H      -0.020387      1.384152      4.529204
  H      -0.968528      2.809113      4.049480
  H      -0.918570      1.456809      6.801340
  H      -0.331276      3.102883      6.462807
  H      -4.076942      0.583033      8.393756
  H      -2.705368      0.193728      7.340029
  H      -3.826759      2.961908      8.017300
  H      -2.220730      2.338295      8.485804
  C      -5.713345      4.466946      4.515428
  C      -7.005254      4.601089      5.339586
  C      -7.534979      3.254706      5.810959
  O      -7.700714      2.373189      4.668634
  C      -8.812360      2.527009      3.920470
  N      -9.922715      3.025640      4.448874
  C     -11.002372      3.091685      3.635341
  N     -11.089039      2.738880      2.363270
  C      -9.933061      2.268418      1.798126
  C      -9.888467      1.919312      0.429930
  C      -8.687310      1.480709     -0.107713
  C      -7.553983      1.391428      0.717391
  N      -7.551453      1.707858      2.013553
  C      -8.728942      2.134871      2.550964
  C      -1.885131     -0.341175      4.565879
  C      -1.558558     -1.016899      3.208477
  C      -2.776942     -1.731874      2.637791
  O      -2.656239     -1.979723      1.209502
  C      -3.034195     -1.008351      0.379328
  N      -3.471713      0.159696      0.829323
  C      -3.839559      1.086695     -0.095448
  N      -3.832884      0.970764     -1.406936
  C      -3.395220     -0.236495     -1.888115
  C      -3.360856     -0.477456     -3.280638
  C      -2.921827     -1.706951     -3.730544
  C      -2.521187     -2.682306     -2.790093
  N      -2.535455     -2.497807     -1.475471
  C      -2.965574     -1.290203     -1.031150
  C      -5.664285      0.185222      6.483567
  C      -5.516581     -1.350843      6.571050
  C      -6.697664     -2.057119      5.934092
  O      -6.527417     -1.954258      4.491132
  C      -7.601757     -1.735432      3.706808
  N      -8.769152     -1.386623      4.221456
  C      -9.783255     -1.169383      3.347836
  N      -9.760391     -1.289188      2.031918
  C      -8.557991     -1.661846      1.492044
  C      -8.418691     -1.827905      0.094234
  C      -7.191866     -2.229301     -0.409830
  C      -6.117505     -2.435686      0.475899
  N      -6.193602     -2.265154      1.796455
  C      -7.402126     -1.893148      2.295066
  H      -5.420832      5.466955      4.134670
  H      -5.925877      3.842159      3.633862
  H      -6.835110      5.235784      6.225031
  H      -7.769682      5.105683      4.726318
  H      -8.486997      3.352074      6.347232
  H      -6.794927      2.743640      6.438730
  H     -11.912476      3.487565      4.097658
  H     -10.797696      2.008344     -0.165245
  H      -8.604904      1.207519     -1.160238
  H      -6.603864      1.044245      0.302369
  H      -1.052848     -0.522304      5.270929
  H      -2.776145     -0.817464      5.008618
  H      -0.729363     -1.731939      3.315597
  H      -1.232116     -0.234804      2.508475
  H      -3.700054     -1.175420      2.816132
  H      -2.895771     -2.734023      3.068105
  H      -4.177041      2.042452      0.317827
  H      -3.684349      0.314083     -3.958208
  H      -2.880451     -1.935801     -4.796439
  H      -2.173939     -3.660433     -3.136841
  H      -6.325724      0.431398      5.640586
  H      -6.202052      0.533557      7.390093
  H      -4.596840     -1.665721      6.052727
  H      -5.421820     -1.682168      7.616801
  H      -7.657971     -1.608215      6.221062
  H      -6.717289     -3.132093      6.170379
  H     -10.731016     -0.859716      3.799301
  H      -9.285268     -1.651062     -0.543569
  H      -7.044182     -2.383578     -1.480105
  H      -5.149976     -2.765754      0.087448
  N      -5.099470      0.880964      3.376572
  H      -4.549580      0.655967      2.528976
  H      -5.991279      1.312777      3.029541
  H      -5.380703     -0.021286      3.776916
  N      -3.264132      3.149006      3.114279
  N      -3.007590      3.723651      2.173001
101
Coordinates from ORCA-job orca E -6588.519440205716
  N      -4.615931      3.871108      5.259249
  Mo     -3.870722      2.070145      4.783627
  N      -4.428651      0.925915      6.319393
  C      -3.543350      0.904383      7.479223
  C      -2.998248      2.311088      7.702747
  N      -2.458098      2.844966      6.419616
  C      -2.516596      4.324343      6.367574
  C      -3.964685      4.761698      6.198905
  C      -1.074506      2.341570      6.168163
  C      -0.970747      1.918621      4.700275
  N      -2.129576      1.088071      4.426524
  H      -3.983727      5.807147      5.835609
  H      -4.484182      4.769712      7.179849
  H      -1.936872      4.632509      5.486579
  H      -2.054829      4.772509      7.267111
  H      -0.020574      1.381046      4.528916
  H      -0.967738      2.806051      4.047872
  H      -0.917756      1.456494      6.800968
  H      -0.330174      3.101794      6.460265
  H      -4.075361      0.582709      8.393291
  H      -2.704338      0.193599      7.338744
  H      -3.824917      2.961587      8.017608
  H      -2.218852      2.337584      8.485005
  C      -5.711623      4.468061      4.514506
  C      -7.003366      4.603406      5.338672
  C      -7.534403      3.257829      5.810325
  O      -7.700639      2.376084      4.668063
  C      -8.812229      2.529858      3.919758
  N      -9.922089      3.030187      4.447257
  C     -11.001940      3.095151      3.633869
  N     -11.089042      2.739095      2.362813
  C      -9.933590      2.266814      1.798279
  C      -9.889295      1.914118      0.430982
  C      -8.688452      1.473665     -0.105691
  C      -7.554878      1.385930      0.719495
  N      -7.551969      1.706031      2.014541
  C      -8.729356      2.134773      2.550973
  C      -1.886232     -0.342932      4.565843
  C      -1.559439     -1.018845      3.208494
  C      -2.777836     -1.732985      2.636574
  O      -2.656277     -1.978921      1.208120
  C      -3.033800     -1.007056      0.378355
  N      -3.472410      0.160392      0.828672
  C      -3.840167      1.087613     -0.095893
  N      -3.831766      0.972303     -1.407456
  C      -3.392534     -0.234148     -1.888993
  C      -3.356093     -0.473954     -3.281616
  C      -2.915504     -1.702861     -3.731867
  C      -2.515746     -2.678552     -2.791533
  N      -2.531929     -2.495103     -1.476738
  C      -2.963431     -1.288064     -1.032095
  C      -5.664242      0.186820      6.484518
  C      -5.518170     -1.349339      6.571434
  C      -6.700653     -2.053465      5.935180
  O      -6.530265     -1.950099      4.492248
  C      -7.605526     -1.735730      3.708102
  N      -8.774781     -1.394176      4.223150
  C      -9.789858     -1.181032      3.349982
  N      -9.766307     -1.299053      2.033995
  C      -8.562110     -1.665232      1.493760
  C      -8.422536     -1.830548      0.095954
  C      -7.193962     -2.226105     -0.408632
  C      -6.118036     -2.426527      0.476532
  N      -6.194646     -2.256529      1.796924
  C      -7.404941     -1.891200      2.296188
  H      -5.417508      5.467642      4.134122
  H      -5.924115      3.844037      3.632692
  H      -6.832520      5.237501      6.224246
  H      -7.767517      5.109109      4.726213
  H      -8.486537      3.356253      6.346449
  H      -6.795476      2.745668      6.438736
  H     -11.911548      3.492926      4.095545
  H     -10.798565      2.001840     -0.164305
  H      -8.606332      1.197543     -1.157422
  H      -6.605230      1.036643      0.305192
  H      -1.054012     -0.524041      5.270955
  H      -2.777515     -0.818950      5.008352
  H      -0.730752     -1.734454      3.316923
  H      -1.231057     -0.237090      2.509003
  H      -3.701190     -1.176809      2.815733
  H      -2.896665     -2.735859      3.065666
  H      -4.179112      2.042868      0.317277
  H      -3.679205      0.317848     -3.959066
  H      -2.872567     -1.930691     -4.797918
  H      -2.167437     -3.656272     -3.138377
  H      -6.326171      0.433930      5.642139
  H      -6.200696      0.535751      7.391570
  H      -4.599442     -1.664858      6.051768
  H      -5.422031     -1.681302      7.616805
  H      -7.659999     -1.602594      6.222031
  H      -6.722985     -3.128255      6.171592
  H     -10.739260     -0.877093      3.801680
  H      -9.290440     -1.658231     -0.541403
  H      -7.046139     -2.379804     -1.478805
  H      -5.149055     -2.751898      0.087597
  N      -5.099476      0.879621      3.377281
  H      -4.551126      0.654844      2.528388
  H      -5.991539      1.311968      3.030990
  H      -5.379438     -0.023209      3.777938
  N      -3.262263      3.148579      3.113823
  N      -3.004576      3.725116      2.174014
101
Coordinates from ORCA-job orca E -6588.519442588598
  N      -4.615216      3.871433      5.258327
  Mo     -3.870326      2.070117      4.783013
  N      -4.428955      0.926090      6.318533
  C      -3.543822      0.904255      7.478545
  C      -2.998526      2.310748      7.702508
  N      -2.458017      2.844670      6.419496
  C      -2.516278      4.323953      6.367652
  C      -3.964391      4.761266      6.198784
  C      -1.074391      2.340982      6.168335
  C      -0.970434      1.917134      4.700721
  N      -2.129637      1.087111      4.426846
  H      -3.983181      5.807073      5.836688
  H      -4.483812      4.768376      7.179782
  H      -1.936612      4.632401      5.486723
  H      -2.054656      4.772183      7.267227
  H      -0.020402      1.378996      4.530286
  H      -0.966245      2.804222      4.047823
  H      -0.917767      1.456355      6.801817
  H      -0.330095      3.101474      6.460054
  H      -4.075906      0.582235      8.392403
  H      -2.704687      0.193661      7.338008
  H      -3.825095      2.961360      8.017317
  H      -2.219290      2.337041      8.484913
  C      -5.710153      4.469714      4.513443
  C      -7.001727      4.605026      5.337557
  C      -7.534108      3.259633      5.807784
  O      -7.700283      2.378863      4.664887
  C      -8.811997      2.532699      3.916985
  N      -9.921613      3.033375      4.444647
  C     -11.001973      3.097743      3.631807
  N     -11.089806      2.740171      2.361299
  C      -9.934679      2.267543      1.796449
  C      -9.891267      1.913207      0.429497
  C      -8.690579      1.472800     -0.107412
  C      -7.556072      1.386835      0.717010
  N      -7.552276      1.708512      2.011550
  C      -8.729799      2.136788      2.548326
  C      -1.886981     -0.343975      4.565659
  C      -1.559914     -1.019601      3.208208
  C      -2.777848     -1.734094      2.635939
  O      -2.656137     -1.978659      1.207329
  C      -3.033781     -1.006341      0.378124
  N      -3.472729      0.160806      0.829048
  C      -3.840315      1.088430     -0.095178
  N      -3.831104      0.973822     -1.406802
  C      -3.391508     -0.232295     -1.888968
  C      -3.354240     -0.471261     -3.281683
  C      -2.913402     -1.700068     -3.732409
  C      -2.514422     -2.676275     -2.792398
  N      -2.531273     -2.493555     -1.477487
  C      -2.962863     -1.286656     -1.032381
  C      -5.664400      0.186496      6.483505
  C      -5.517606     -1.349439      6.571823
  C      -6.700761     -2.054808      5.938316
  O      -6.531357     -1.954185      4.495098
  C      -7.606962     -1.740830      3.711332
  N      -8.776860     -1.402140      4.226893
  C      -9.792138     -1.189038      3.354039
  N      -9.768101     -1.304428      2.037933
  C      -8.563390     -1.668165      1.497192
  C      -8.423725     -1.831363      0.099128
  C      -7.194569     -2.224130     -0.406180
  C      -6.118104     -2.423920      0.478594
  N      -6.195070     -2.256380      1.799156
  C      -7.405934     -1.893825      2.299135
  H      -5.414991      5.469365      4.134371
  H      -5.922594      3.847152      3.630738
  H      -6.830266      5.237636      6.224000
  H      -7.765674      5.112385      4.726353
  H      -8.486514      3.358270      6.343280
  H      -6.796405      2.746156      6.436341
  H     -11.911231      3.496132      4.093698
  H     -10.801003      2.000004     -0.165313
  H      -8.609108      1.195319     -1.158756
  H      -6.606544      1.037829      0.302151
  H      -1.055025     -0.525596      5.270929
  H      -2.778596     -0.819778      5.007640
  H      -0.730842     -1.734728      3.317255
  H      -1.231322     -0.237863      2.508907
  H      -3.701740     -1.178956      2.816021
  H      -2.895853     -2.737436      3.064143
  H      -4.179832      2.043493      0.318117
  H      -3.676947      0.320957     -3.958866
  H      -2.869898     -1.927202     -4.798583
  H      -2.166101     -3.653945     -3.139489
  H      -6.325959      0.432684      5.640489
  H      -6.201459      0.536024      7.390020
  H      -4.599606     -1.665182      6.050951
  H      -5.419057     -1.680164      7.617344
  H      -7.659920     -1.603250      6.224842
  H      -6.723485     -3.129065      6.176962
  H     -10.742219     -0.887535      3.806063
  H      -9.292080     -1.659779     -0.537793
  H      -7.046697     -2.375842     -1.476580
  H      -5.148613     -2.747017      0.089055
  N      -5.099547      0.879355      3.376793
  H      -4.551899      0.654081      2.527497
  H      -5.991137      1.312667      3.030073
  H      -5.380175     -0.023315      3.777305
  N      -3.259807      3.148639      3.113606
  N      -3.000280      3.726946      2.175422
101
Coordinates from ORCA-job orca E -6588.519444945731
  N      -4.613866      3.871393      5.257489
  Mo     -3.869861      2.069662      4.782612
  N      -4.429144      0.926730      6.318655
  C      -3.543651      0.904743      7.478441
  C      -2.997505      2.311015      7.701841
  N      -2.456955      2.844158      6.418438
  C      -2.514372      4.323462      6.366084
  C      -3.962308      4.761490      6.197312
  C      -1.073491      2.339783      6.167259
  C      -0.970071      1.914900      4.699830
  N      -2.129834      1.085355      4.426690
  H      -3.980446      5.807249      5.834791
  H      -4.481321      4.769323      7.178638
  H      -1.934825      4.631375      5.484862
  H      -2.052381      4.771956      7.265382
  H      -0.020371      1.376073      4.529713
  H      -0.965175      2.801583      4.046400
  H      -0.917084      1.455400      6.801159
  H      -0.329050      3.100308      6.458458
  H      -4.075437      0.582938      8.392547
  H      -2.704719      0.193885      7.337753
  H      -3.823595      2.962343      8.016525
  H      -2.218055      2.337230      8.484023
  C      -5.707810      4.470191      4.511657
  C      -6.999356      4.606970      5.335486
  C      -7.533278      3.262537      5.806651
  O      -7.700037      2.380780      4.664720
  C      -8.811927      2.533789      3.917083
  N      -9.921035      3.036096      4.444292
  C     -11.001633      3.099802      3.631707
  N     -11.090144      2.740149      2.361844
  C      -9.935562      2.265844      1.797405
  C      -9.892843      1.909460      0.430896
  C      -8.692618      1.467563     -0.105689
  C      -7.557867      1.382195      0.718452
  N      -7.553385      1.705754      2.012503
  C      -8.730552      2.135506      2.549065
  C      -1.888030     -0.345752      4.565729
  C      -1.560739     -1.021740      3.208427
  C      -2.778768     -1.735160      2.634911
  O      -2.655972     -1.978285      1.206064
  C      -3.032813     -1.004956      0.377733
  N      -3.472737      0.161404      0.829644
  C      -3.839628      1.089906     -0.093932
  N      -3.828833      0.976905     -1.405606
  C      -3.388191     -0.228427     -1.888840
  C      -3.349081     -0.465780     -3.281747
  C      -2.907325     -1.693925     -3.733379
  C      -2.509378     -2.671130     -2.794077
  N      -2.527962     -2.489900     -1.479048
  C      -2.960244     -1.283620     -1.033048
  C      -5.665145      0.188089      6.484450
  C      -5.519654     -1.347870      6.572571
  C      -6.703422     -2.052309      5.939481
  O      -6.534182     -1.952134      4.496276
  C      -7.610551     -1.742165      3.712530
  N      -8.781827     -1.408510      4.228309
  C      -9.797774     -1.198237      3.355472
  N      -9.773063     -1.312367      2.039247
  C      -8.567189     -1.671845      1.498376
  C      -8.427108     -1.834877      0.100322
  C      -7.196648     -2.223563     -0.405079
  C      -6.119361     -2.419290      0.479516
  N      -6.196829     -2.251858      1.799990
  C      -7.408974     -1.893553      2.300227
  H      -5.411690      5.469543      4.132082
  H      -5.920557      3.847400      3.628927
  H      -6.827369      5.239884      6.221579
  H      -7.762961      5.114748      4.724376
  H      -8.485809      3.362576      6.341615
  H      -6.796520      2.748906      6.435879
  H     -11.910418      3.499551      4.093333
  H     -10.802627      1.996216     -0.163816
  H      -8.611641      1.188459     -1.156609
  H      -6.608621      1.032347      0.303652
  H      -1.056493     -0.527913      5.271382
  H      -2.780078     -0.821077      5.007379
  H      -0.732236     -1.737430      3.318359
  H      -1.230855     -0.240343      2.509355
  H      -3.702742     -1.179869      2.814877
  H      -2.897691     -2.738934      3.062041
  H      -4.180378      2.044266      0.319924
  H      -3.671191      0.327122     -3.958316
  H      -2.862352     -1.919812     -4.799735
  H      -2.160496     -3.648348     -3.141875
  H      -6.326836      0.434788      5.641721
  H      -6.201206      0.538127      7.391294
  H      -4.601928     -1.664431      6.051658
  H      -5.421058     -1.678659      7.618019
  H      -7.662249     -1.599956      6.226051
  H      -6.727225     -3.126428      6.178455
  H     -10.748976     -0.900739      3.807675
  H      -9.296160     -1.666920     -0.536373
  H      -7.048494     -2.375165     -1.475412
  H      -5.148795     -2.739201      0.089898
  N      -5.100303      0.878078      3.377952
  H      -4.553529      0.652297      2.528316
  H      -5.991814      1.311355      3.031015
  H      -5.381123     -0.024227      3.778874
  N      -3.258501      3.147581      3.112973
  N      -2.998076      3.726776      2.175565
101
Coordinates from ORCA-job orca E -6588.519446593425
  N      -4.613789      3.871228      5.256808
  Mo     -3.869818      2.069392      4.782427
  N      -4.429512      0.926653      6.318472
  C      -3.544188      0.904981      7.478434
  C      -2.997942      2.311286      7.701467
  N      -2.457011      2.843963      6.417983
  C      -2.514048      4.323281      6.365225
  C      -3.961836      4.761642      6.196230
  C      -1.073443      2.339546      6.167337
  C      -0.969845      1.914263      4.699943
  N      -2.129690      1.084759      4.426803
  H      -3.979658      5.807235      5.833176
  H      -4.480873      4.770085      7.177564
  H      -1.934371      4.630775      5.483928
  H      -2.052057      4.771983      7.264432
  H      -0.020266      1.375149      4.530132
  H      -0.964536      2.800836      4.046342
  H      -0.917149      1.455220      6.801395
  H      -0.329235      3.100295      6.458560
  H      -4.076017      0.583268      8.392562
  H      -2.705189      0.194104      7.338001
  H      -3.824011      2.962898      8.015687
  H      -2.218619      2.337725      8.483763
  C      -5.707499      4.470150      4.511005
  C      -6.998936      4.607039      5.335055
  C      -7.533422      3.262675      5.805796
  O      -7.700798      2.381540      4.663463
  C      -8.812534      2.535513      3.915890
  N      -9.921061      3.039602      4.442832
  C     -11.001569      3.104236      3.630170
  N     -11.090563      2.743997      2.360494
  C      -9.936537      2.267803      1.796456
  C      -9.894345      1.910688      0.430083
  C      -8.694628      1.467178     -0.106266
  C      -7.559886      1.381226      0.717798
  N      -7.555008      1.705191      2.011773
  C      -8.731695      2.136374      2.548170
  C      -1.887922     -0.346264      4.565694
  C      -1.560437     -1.022111      3.208375
  C      -2.778240     -1.735615      2.634615
  O      -2.655311     -1.978327      1.205584
  C      -3.032384     -1.004726      0.377593
  N      -3.473172      0.161177      0.829938
  C      -3.840043      1.089872     -0.093425
  N      -3.828523      0.977632     -1.405137
  C      -3.387150     -0.227281     -1.888847
  C      -3.347192     -0.464030     -3.281869
  C      -2.904783     -1.691775     -3.733844
  C      -2.507004     -2.669291     -2.794820
  N      -2.526351     -2.488603     -1.479724
  C      -2.959180     -1.282700     -1.033383
  C      -5.665299      0.187523      6.484113
  C      -5.519020     -1.348269      6.572903
  C      -6.702782     -2.053874      5.941147
  O      -6.534387     -1.955404      4.497819
  C      -7.610905     -1.745246      3.714427
  N      -8.782338     -1.412909      4.230732
  C      -9.798494     -1.202213      3.358129
  N      -9.773763     -1.314543      2.041791
  C      -8.567941     -1.673163      1.500370
  C      -8.428036     -1.834713      0.102100
  C      -7.197532     -2.222661     -0.403779
  C      -6.120130     -2.419015      0.480465
  N      -6.197475     -2.252896      1.801094
  C      -7.409629     -1.895330      2.301894
  H      -5.411533      5.469578      4.131476
  H      -5.920354      3.847435      3.628227
  H      -6.826457      5.239496      6.221386
  H      -7.762579      5.115437      4.724505
  H      -8.485918      3.363162      6.340864
  H      -6.796684      2.748397      6.434620
  H     -11.909830      3.505458      4.091565
  H     -10.804046      1.998356     -0.164684
  H      -8.614007      1.187440     -1.157068
  H      -6.610949      1.030533      0.303046
  H      -1.056568     -0.528759      5.271502
  H      -2.780035     -0.821663      5.007161
  H      -0.731784     -1.737606      3.318213
  H      -1.230870     -0.240574      2.509275
  H      -3.702317     -1.180593      2.814520
  H      -2.897187     -2.739492      3.061399
  H      -4.181472      2.043862      0.320702
  H      -3.669230      0.329048     -3.958212
  H      -2.859093     -1.917209     -4.800286
  H      -2.157683     -3.646218     -3.142923
  H      -6.326621      0.433492      5.640917
  H      -6.201966      0.537603      7.390559
  H      -4.601465     -1.664855      6.051666
  H      -5.419603     -1.678279      7.618498
  H      -7.661740     -1.601881      6.227919
  H      -6.725802     -3.127736      6.181245
  H     -10.749843     -0.906086      3.810910
  H      -9.297317     -1.666003     -0.534440
  H      -7.049445     -2.373022     -1.474334
  H      -5.149499     -2.738148      0.090440
  N      -5.100695      0.877466      3.378166
  H      -4.553933      0.651374      2.528688
  H      -5.992005      1.310607      3.031016
  H      -5.382122     -0.024573      3.778902
  N      -3.257846      3.146971      3.112822
  N      -2.996482      3.726558      2.175977
101
Coordinates from ORCA-job orca E -6588.519447599771
  N      -4.613569      3.871061      5.256271
  Mo     -3.869983      2.069003      4.782357
  N      -4.430002      0.926794      6.318671
  C      -3.544739      0.905515      7.478710
  C      -2.998178      2.311794      7.701010
  N      -2.456945      2.843674      6.417305
  C      -2.513317      4.323050      6.363879
  C      -3.960820      4.762158      6.194664
  C      -1.073475      2.338763      6.167109
  C      -0.969900      1.913020      4.699796
  N      -2.129989      1.083762      4.426804
  H      -3.978156      5.807305      5.830259
  H      -4.479862      4.772061      7.175961
  H      -1.933408      4.629727      5.482457
  H      -2.051105      4.771872      7.262916
  H      -0.020581      1.373420      4.530165
  H      -0.964247      2.799433      4.045964
  H      -0.917533      1.454494      6.801355
  H      -0.329162      3.099429      6.458244
  H      -4.076653      0.584359      8.392995
  H      -2.705938      0.194303      7.338650
  H      -3.824102      2.963838      8.014748
  H      -2.218898      2.338437      8.483350
  C      -5.707284      4.469576      4.510276
  C      -6.998620      4.607423      5.334368
  C      -7.533795      3.263417      5.805585
  O      -7.701726      2.381974      4.663608
  C      -8.812968      2.536839      3.915580
  N      -9.920971      3.042972      4.441786
  C     -11.001079      3.108475      3.628698
  N     -11.090233      2.747396      2.359243
  C      -9.936655      2.268986      1.796052
  C      -9.894614      1.910684      0.429993
  C      -8.695298      1.465207     -0.105676
  C      -7.560914      1.378610      0.718695
  N      -7.556002      1.703446      2.012486
  C      -8.732224      2.136503      2.548255
  C      -1.888547     -0.347273      4.565634
  C      -1.560784     -1.023102      3.208394
  C      -2.778716     -1.735739      2.633848
  O      -2.655319     -1.977983      1.204698
  C      -3.032260     -1.003976      0.377091
  N      -3.473760      0.161488      0.829897
  C      -3.840325      1.090663     -0.093130
  N      -3.827888      0.979400     -1.404903
  C      -3.385801     -0.225092     -1.889095
  C      -3.344710     -0.460942     -3.282248
  C      -2.901700     -1.688257     -3.734686
  C      -2.504340     -2.666369     -2.796039
  N      -2.524690     -2.486501     -1.480859
  C      -2.958120     -1.281006     -1.034072
  C      -5.665659      0.187462      6.484295
  C      -5.518749     -1.348247      6.573563
  C      -6.702333     -2.054821      5.942445
  O      -6.534567     -1.957177      4.499075
  C      -7.611328     -1.747381      3.715941
  N      -8.782974     -1.416149      4.232624
  C      -9.799454     -1.205649      3.360209
  N      -9.774871     -1.317048      2.043811
  C      -8.568917     -1.674840      1.501994
  C      -8.429183     -1.835765      0.103648
  C      -7.198538     -2.222822     -0.402583
  C      -6.120897     -2.418877      0.481356
  N      -6.198018     -2.253279      1.802115
  C      -7.410323     -1.896693      2.303282
  H      -5.411522      5.468661      4.129685
  H      -5.920536      3.845974      3.628197
  H      -6.825666      5.240141      6.220448
  H      -7.761992      5.115978      4.723616
  H      -8.486212      3.364742      6.340593
  H      -6.797146      2.749105      6.434440
  H     -11.908921      3.511373      4.089439
  H     -10.804046      1.999090     -0.165067
  H      -8.614753      1.184544     -1.156251
  H      -6.612287      1.026403      0.304532
  H      -1.057513     -0.530211      5.271714
  H      -2.780867     -0.822554      5.006807
  H      -0.732647     -1.739143      3.318222
  H      -1.230680     -0.241558      2.509545
  H      -3.702514     -1.180250      2.813357
  H      -2.898504     -2.739688      3.060078
  H      -4.182289      2.044272      0.321459
  H      -3.666423      0.332525     -3.958311
  H      -2.855089     -1.913040     -4.801228
  H      -2.154552     -3.642972     -3.144593
  H      -6.326812      0.432956      5.640847
  H      -6.202679      0.537547      7.390509
  H      -4.601180     -1.664725      6.052297
  H      -5.419105     -1.677759      7.619306
  H      -7.661500     -1.603481      6.229503
  H      -6.724333     -3.128579      6.183150
  H     -10.750963     -0.910523      3.813488
  H      -9.298689     -1.667404     -0.532595
  H      -7.050532     -2.372840     -1.473209
  H      -5.150117     -2.737274      0.091067
  N      -5.101601      0.877020      3.378700
  H      -4.554946      0.651175      2.529111
  H      -5.993184      1.309736      3.032117
  H      -5.382969     -0.025155      3.779198
  N      -3.257684      3.146066      3.112641
  N      -2.995824      3.725652      2.175881
101
Coordinates from ORCA-job orca E -6588.519447504296
  N      -4.613804      3.870956      5.256056
  Mo     -3.870184      2.068842      4.782395
  N      -4.430211      0.926691      6.318802
  C      -3.545073      0.905704      7.478926
  C      -2.998544      2.312042      7.700895
  N      -2.457173      2.843576      6.417095
  C      -2.513338      4.322985      6.363354
  C      -3.960731      4.762374      6.194033
  C      -1.073742      2.338472      6.167186
  C      -0.969989      1.912691      4.699910
  N      -2.130067      1.083476      4.426803
  H      -3.977903      5.807288      5.828899
  H      -4.479884      4.772975      7.175254
  H      -1.933262      4.629304      5.481911
  H      -2.051054      4.771812      7.262341
  H      -0.020718      1.372981      4.530358
  H      -0.964281      2.799083      4.046048
  H      -0.918031      1.454218      6.801481
  H      -0.329350      3.099034      6.458391
  H      -4.077139      0.584919      8.393263
  H      -2.706360      0.194333      7.339178
  H      -3.824499      2.964143      8.014415
  H      -2.219329      2.338849      8.483305
  C      -5.707737      4.469231      4.510209
  C      -6.999021      4.607306      5.334496
  C      -7.534226      3.263297      5.805811
  O      -7.702644      2.381998      4.663756
  C      -8.813427      2.538137      3.915284
  N      -9.920890      3.046173      4.440802
  C     -11.000577      3.112840      3.627254
  N     -11.089832      2.751179      2.357954
  C      -9.936713      2.270678      1.795492
  C      -9.894654      1.911510      0.429699
  C      -8.695720      1.464114     -0.105293
  C      -7.561773      1.376462      0.719532
  N      -7.556943      1.702048      2.013134
  C      -8.732729      2.136962      2.548205
  C      -1.888548     -0.347536      4.565591
  C      -1.560708     -1.023273      3.208349
  C      -2.778844     -1.735399      2.633601
  O      -2.655346     -1.977639      1.204408
  C      -3.032273     -1.003645      0.376779
  N      -3.474008      0.161730      0.829527
  C      -3.840601      1.090931     -0.093482
  N      -3.827990      0.979743     -1.405264
  C      -3.385532     -0.224613     -1.889419
  C      -3.344024     -0.460296     -3.282603
  C      -2.900560     -1.687395     -3.735073
  C      -2.503152     -2.665540     -2.796434
  N      -2.523905     -2.485841     -1.481228
  C      -2.957804     -1.280529     -1.034419
  C      -5.665602      0.186974      6.484231
  C      -5.517996     -1.348672      6.573699
  C      -6.701349     -2.055929      5.942874
  O      -6.533995     -1.958410      4.499474
  C      -7.610939     -1.748697      3.716636
  N      -8.782577     -1.418056      4.233717
  C      -9.799305     -1.207534      3.361603
  N      -9.774997     -1.318265      2.045185
  C      -8.569060     -1.675557      1.502925
  C      -8.429628     -1.835813      0.104498
  C      -7.199043     -2.222408     -0.402205
  C      -6.121210     -2.418803      0.481440
  N      -6.197995     -2.253726      1.802333
  C      -7.410251     -1.897533      2.303872
  H      -5.412271      5.468305      4.129282
  H      -5.921093      3.845241      3.628405
  H      -6.825853      5.240050      6.220541
  H      -7.762320      5.115933      4.723667
  H      -8.486456      3.364865      6.341163
  H      -6.797330      2.748800      6.434348
  H     -11.908007      3.517393      4.087371
  H     -10.803746      2.000771     -0.165718
  H      -8.615160      1.182847     -1.155714
  H      -6.613455      1.022631      0.306034
  H      -1.057546     -0.530517      5.271709
  H      -2.780843     -0.822913      5.006730
  H      -0.732879     -1.739692      3.317960
  H      -1.230369     -0.241652      2.509669
  H      -3.702342     -1.179428      2.812903
  H      -2.899141     -2.739322      3.059725
  H      -4.182809      2.044393      0.321192
  H      -3.665752      0.333169     -3.958673
  H      -2.853567     -1.912069     -4.801630
  H      -2.152973     -3.641966     -3.145067
  H      -6.326709      0.432143      5.640653
  H      -6.203017      0.536852      7.390295
  H      -4.600410     -1.664788      6.052284
  H      -5.418124     -1.677996      7.619490
  H      -7.660667     -1.605143      6.230194
  H      -6.722532     -3.129659      6.183770
  H     -10.750834     -0.913196      3.815354
  H      -9.299310     -1.667293     -0.531429
  H      -7.051223     -2.371926     -1.472954
  H      -5.150458     -2.736815      0.090813
  N      -5.101754      0.876829      3.378702
  H      -4.554895      0.651495      2.529095
  H      -5.993641      1.309044      3.032499
  H      -5.382614     -0.025724      3.778807
  N      -3.257704      3.145721      3.112765
  N      -2.995395      3.725269      2.176093
101
Coordinates from ORCA-job orca E -6588.519447978857
  N      -4.613820      3.870962      5.255927
  Mo     -3.870340      2.068691      4.782526
  N      -4.430415      0.926764      6.319163
  C      -3.545373      0.906035      7.479341
  C      -2.998739      2.312383      7.700914
  N      -2.457275      2.843487      6.416971
  C      -2.513125      4.322919      6.362844
  C      -3.960373      4.762685      6.193364
  C      -1.073975      2.337963      6.167241
  C      -0.970122      1.912106      4.700036
  N      -2.130267      1.083037      4.426843
  H      -3.977250      5.807330      5.827467
  H      -4.479551      4.774102      7.174534
  H      -1.932878      4.628838      5.481382
  H      -2.050723      4.771765      7.261749
  H      -0.020903      1.372271      4.530585
  H      -0.964290      2.798448      4.046109
  H      -0.918637      1.453726      6.801627
  H      -0.329338      3.098271      6.458499
  H      -4.077621      0.585753      8.393758
  H      -2.706814      0.194421      7.339956
  H      -3.824655      2.964607      8.014249
  H      -2.219562      2.339320      8.483360
  C      -5.707833      4.469025      4.509992
  C      -6.999076      4.607536      5.334290
  C      -7.534451      3.263662      5.805846
  O      -7.703171      2.382204      4.663960
  C      -8.813520      2.539207      3.915049
  N      -9.920696      3.048341      4.440062
  C     -11.000120      3.115608      3.626227
  N     -11.089412      2.753399      2.357111
  C      -9.936541      2.271649      1.795119
  C      -9.894495      1.911605      0.429599
  C      -8.695782      1.463025     -0.104916
  C      -7.562022      1.375032      0.720166
  N      -7.557212      1.701435      2.013530
  C      -8.732775      2.137435      2.548120
  C      -1.888924     -0.348005      4.565651
  C      -1.560918     -1.023691      3.208427
  C      -2.779232     -1.735241      2.633330
  O      -2.655565     -1.977190      1.204103
  C      -3.032502     -1.003149      0.376584
  N      -3.474439      0.162097      0.829393
  C      -3.841261      1.091380     -0.093458
  N      -3.828564      0.980334     -1.405260
  C      -3.385719     -0.223827     -1.889505
  C      -3.343992     -0.459224     -3.282733
  C      -2.900096     -1.686093     -3.735392
  C      -2.502488     -2.664307     -2.796875
  N      -2.523460     -2.484889     -1.481639
  C      -2.957809     -1.279783     -1.034649
  C      -5.665606      0.186732      6.484446
  C      -5.517553     -1.348891      6.573927
  C      -6.700622     -2.056564      5.943010
  O      -6.533423     -1.958743      4.499618
  C      -7.610567     -1.749514      3.716948
  N      -8.782285     -1.419420      4.234208
  C      -9.799199     -1.209181      3.362270
  N      -9.775031     -1.319621      2.045837
  C      -8.568989     -1.676493      1.503401
  C      -8.429685     -1.836525      0.104964
  C      -7.199074     -2.222838     -0.401953
  C      -6.121085     -2.419005      0.481505
  N      -6.197697     -2.254028      1.802432
  C      -7.409998     -1.898258      2.304152
  H      -5.412443      5.467874      4.128587
  H      -5.921313      3.844609      3.628607
  H      -6.825797      5.240452      6.220175
  H      -7.762175      5.116125      4.723192
  H      -8.486547      3.365450      6.341348
  H      -6.797557      2.749122      6.434333
  H     -11.907327      3.521208      4.085884
  H     -10.803450      2.001096     -0.166004
  H      -8.615282      1.181075     -1.155144
  H      -6.613931      1.019997      0.307185
  H      -1.058059     -0.531057      5.271914
  H      -2.781330     -0.823314      5.006623
  H      -0.733436     -1.740511      3.318040
  H      -1.230083     -0.242065      2.509999
  H      -3.702495     -1.178903      2.812585
  H      -2.899939     -2.739227      3.059168
  H      -4.183661      2.044706      0.321388
  H      -3.665865      0.334285     -3.958703
  H      -2.852894     -1.910569     -4.801982
  H      -2.151924     -3.640548     -3.145690
  H      -6.326789      0.431762      5.640870
  H      -6.203215      0.536436      7.390493
  H      -4.599818     -1.664631      6.052568
  H      -5.417728     -1.678228      7.619717
  H      -7.660105     -1.606240      6.230437
  H      -6.721248     -3.130313      6.183820
  H     -10.750813     -0.915364      3.816228
  H      -9.299497     -1.668031     -0.530825
  H      -7.051348     -2.372239     -1.472711
  H      -5.150299     -2.736766      0.090722
  N      -5.102155      0.876753      3.378945
  H      -4.555137      0.651662      2.529357
  H      -5.994226      1.308716      3.032834
  H      -5.382694     -0.026014      3.778936
  N      -3.257622      3.145330      3.112975
  N      -2.994856      3.724857      2.176367
101
Coordinates from ORCA-job orca E -6588.519449431569
  N      -4.613992      3.871005      5.255917
  Mo     -3.870444      2.068692      4.782626
  N      -4.430480      0.926719      6.319334
  C      -3.545551      0.906090      7.479577
  C      -2.998909      2.312456      7.701047
  N      -2.457452      2.843470      6.417070
  C      -2.513282      4.322902      6.362878
  C      -3.960521      4.762699      6.193375
  C      -1.074190      2.337845      6.167379
  C      -0.970213      1.912125      4.700188
  N      -2.130283      1.083018      4.426840
  H      -3.977316      5.807352      5.827423
  H      -4.479722      4.774186      7.174552
  H      -1.932992      4.628806      5.481437
  H      -2.050871      4.771737      7.261782
  H      -0.020914      1.372411      4.530756
  H      -0.964404      2.798515      4.046330
  H      -0.919020      1.453558      6.801725
  H      -0.329465      3.098016      6.458782
  H      -4.077965      0.586062      8.393997
  H      -2.707048      0.194360      7.340447
  H      -3.824847      2.964668      8.014350
  H      -2.219758      2.339456      8.483515
  C      -5.708050      4.469133      4.510060
  C      -6.999302      4.607456      5.334409
  C      -7.534524      3.263490      5.805821
  O      -7.703371      2.382157      4.663850
  C      -8.813480      2.539802      3.914709
  N      -9.920417      3.049728      4.439400
  C     -10.999661      3.117583      3.625353
  N     -11.088990      2.755072      2.356340
  C      -9.936340      2.272459      1.794624
  C      -9.894273      1.912012      0.429222
  C      -8.695733      1.462647     -0.105012
  C      -7.562114      1.374228      0.720260
  N      -7.557322      1.701048      2.013501
  C      -8.732744      2.137769      2.547816
  C      -1.888882     -0.348022      4.565651
  C      -1.560876     -1.023630      3.208379
  C      -2.779331     -1.734905      2.633243
  O      -2.655665     -1.976825      1.204030
  C      -3.032571     -1.002840      0.376490
  N      -3.474305      0.162484      0.829218
  C      -3.841263      1.091735     -0.093624
  N      -3.828843      0.980510     -1.405414
  C      -3.386104     -0.223695     -1.889589
  C      -3.344660     -0.459177     -3.282807
  C      -2.900798     -1.686056     -3.735463
  C      -2.502974     -2.664177     -2.796928
  N      -2.523721     -2.484694     -1.481713
  C      -2.958050     -1.279571     -1.034720
  C      -5.665492      0.186423      6.484483
  C      -5.517160     -1.349165      6.574016
  C      -6.700089     -2.057083      5.943149
  O      -6.532992     -1.959095      4.499713
  C      -7.610272     -1.750183      3.717141
  N      -8.782008     -1.420327      4.234491
  C      -9.798982     -1.210138      3.362641
  N      -9.774826     -1.320326      2.046180
  C      -8.568752     -1.676986      1.503660
  C      -8.429477     -1.836774      0.105192
  C      -7.198870     -2.222924     -0.401856
  C      -6.120863     -2.419242      0.481558
  N      -6.197446     -2.254493      1.802520
  C      -7.409733     -1.898825      2.304325
  H      -5.412675      5.468102      4.128859
  H      -5.921457      3.844823      3.628534
  H      -6.826119      5.240308      6.220353
  H      -7.762408      5.116022      4.723294
  H      -8.486509      3.365079      6.341570
  H      -6.797514      2.748851      6.434086
  H     -11.906661      3.523987      4.084718
  H     -10.803087      2.001865     -0.166536
  H      -8.615259      1.180405     -1.155154
  H      -6.614151      1.018497      0.307570
  H      -1.057973     -0.530977      5.271895
  H      -2.781248     -0.823391      5.006640
  H      -0.733515     -1.740612      3.317956
  H      -1.229828     -0.241971      2.510085
  H      -3.702445     -1.178316      2.812512
  H      -2.900253     -2.738872      3.059091
  H      -4.183538      2.045100      0.321211
  H      -3.666685      0.334275     -3.958774
  H      -2.853798     -1.910607     -4.802038
  H      -2.152402     -3.640422     -3.145738
  H      -6.326724      0.431351      5.640910
  H      -6.203245      0.536002      7.390499
  H      -4.599370     -1.664683      6.052626
  H      -5.417242     -1.678471      7.619817
  H      -7.659632     -1.606931      6.230624
  H      -6.720486     -3.130845      6.183920
  H     -10.750660     -0.916574      3.816659
  H      -9.299287     -1.668281     -0.530502
  H      -7.051158     -2.372113     -1.472642
  H      -5.150090     -2.736942      0.090696
  N      -5.102128      0.876794      3.378810
  H      -4.554939      0.652026      2.529236
  H      -5.994314      1.308551      3.032616
  H      -5.382309     -0.026149      3.778657
  N      -3.257539      3.145257      3.113207
  N      -2.994376      3.724735      2.176664
