74
Coordinates from ORCA-job orca E -13783.996869663784
  N      -2.147667      1.056993      5.586687
  Mo     -3.711266      2.326173      5.095560
  N      -4.639283      1.478547      6.841454
  C      -4.401971      2.299328      8.013617
  C      -2.899719      2.515478      8.116270
  N      -2.432424      3.169508      6.873879
  C      -1.011307      2.837628      6.642438
  C      -0.897486      1.358224      6.227201
  C      -2.614021      4.630836      6.993600
  C      -3.182745      5.177654      5.687494
  N      -4.238395      4.279281      5.253031
  H      -0.054487      1.218223      5.538888
  H      -0.737005      0.701282      7.091623
  H      -0.641475      3.472936      5.832610
  H      -0.421272      3.034660      7.544967
  H      -3.586177      6.186787      5.826357
  H      -2.409397      5.209037      4.907806
  H      -3.339046      4.840072      7.784399
  H      -1.672486      5.127090      7.246233
  H      -4.769238      1.766982      8.898472
  H      -4.950882      3.248650      7.927527
  H      -2.429618      1.534715      8.217642
  H      -2.640494      3.118968      8.991829
  C      -2.478362     -0.004552      4.932698
  N      -3.661200      0.189142      4.344470
  C      -4.352146     -0.703785      3.606034
  O      -5.194050     -0.301119      2.790686
  C      -4.099526     -2.154621      3.806070
  C      -4.155427     -3.020643      2.715782
  C      -3.935312     -4.375083      2.894639
  C      -3.673913     -4.883141      4.157038
  C      -3.646652     -4.016497      5.238101
  Br     -3.304822     -4.693255      6.985180
  C      -3.855896     -2.658242      5.082155
  C      -5.420889      4.801852      5.036623
  N      -5.796108      6.022470      5.334913
  C      -7.014306      6.378216      4.834595
  O      -7.505363      5.857684      3.827587
  C      -7.703709      7.459260      5.574614
  C      -8.816875      8.082629      5.015896
  C      -9.506879      9.048195      5.726612
  C      -9.098761      9.398542      7.003467
  C      -7.987771      8.773410      7.546309
  Br     -7.420764      9.235123      9.300542
  C      -7.282084      7.811507      6.852703
  C      -5.746528      1.660138      6.170653
  N      -6.651644      2.593686      6.492465
  C      -7.706305      2.788798      5.701190
  O      -7.856469      2.284536      4.559325
  C      -8.691025      3.765180      6.234097
  C      -8.624999      4.220727      7.547915
  C      -9.517612      5.175875      7.998544
  C     -10.474419      5.698207      7.143841
  C     -10.528464      5.238684      5.838127
  Br    -11.826636      5.958232      4.658989
  C      -9.658327      4.274202      5.373650
  H      -1.847598     -0.888005      4.791024
  H      -4.365801     -2.612701      1.739083
  H      -3.969846     -5.041610      2.047650
  H      -3.501919     -5.938036      4.302290
  H      -3.861220     -2.002168      5.941004
  H      -6.179066      4.164456      4.601155
  H      -9.124485      7.793784      4.021699
  H     -10.370615      9.523970      5.289409
  H      -9.634904     10.144915      7.568873
  H      -6.419128      7.324589      7.278521
  H      -6.051835      0.826522      5.520946
  H      -7.867635      3.810737      8.196962
  H      -9.470918      5.520774      9.019759
  H     -11.170960      6.449547      7.480961
  H      -9.692524      3.919589      4.352917
  N      -2.743337      2.743538      3.244663
  H      -1.808012      2.423439      2.970109
  H      -3.132539      3.299122      2.474907
74
Coordinates from ORCA-job orca E -13784.019112381267
  N      -2.094760      1.067339      5.594052
  Mo     -3.657034      2.336997      5.106500
  N      -4.590265      1.508446      6.852919
  C      -4.336942      2.325969      8.038523
  C      -2.838616      2.529241      8.124121
  N      -2.371497      3.187537      6.867862
  C      -0.944624      2.852772      6.620921
  C      -0.836267      1.375640      6.223311
  C      -2.550664      4.664832      6.972531
  C      -3.109123      5.196740      5.665748
  N      -4.177379      4.289184      5.245807
  H       0.005127      1.228498      5.530418
  H      -0.672763      0.725448      7.096134
  H      -0.583591      3.486205      5.801208
  H      -0.348598      3.063271      7.520646
  H      -3.507833      6.211908      5.789116
  H      -2.334244      5.209785      4.882306
  H      -3.274155      4.881193      7.767206
  H      -1.600909      5.155060      7.223600
  H      -4.700190      1.793201      8.930569
  H      -4.878023      3.282613      7.968596
  H      -2.363980      1.545841      8.217316
  H      -2.560856      3.135714      8.997104
  C      -2.452282     -0.008773      4.947820
  N      -3.642221      0.201928      4.374161
  C      -4.378431     -0.687726      3.632109
  O      -5.224580     -0.273787      2.834817
  C      -4.141017     -2.147786      3.829527
  C      -4.232486     -3.007974      2.729462
  C      -4.036055     -4.373934      2.899343
  C      -3.763871     -4.899875      4.162344
  C      -3.699781     -4.037290      5.253210
  Br     -3.347828     -4.735687      6.991954
  C      -3.883183     -2.667143      5.106221
  C      -5.389944      4.801009      5.001912
  N      -5.759716      6.024558      5.284645
  C      -6.991809      6.412899      4.770349
  O      -7.473449      5.934212      3.736599
  C      -7.698135      7.465700      5.547167
  C      -8.812659      8.102735      4.991123
  C      -9.526986      9.034995      5.734384
  C      -9.145120      9.335706      7.041815
  C      -8.031875      8.696495      7.582604
  Br     -7.505109      9.087072      9.373383
  C      -7.298753      7.770790      6.854535
  C      -5.729398      1.686647      6.175205
  N      -6.637633      2.609803      6.502884
  C      -7.709211      2.813067      5.685648
  O      -7.825577      2.337858      4.535792
  C      -8.723294      3.770918      6.219232
  C      -8.701768      4.194976      7.555233
  C      -9.631743      5.124862      8.008896
  C     -10.581010      5.653314      7.137018
  C     -10.587852      5.228588      5.807870
  Br    -11.869659      5.960598      4.609559
  C      -9.677722      4.292735      5.338701
  H      -1.833990     -0.905538      4.808131
  H      -4.454811     -2.587718      1.750341
  H      -4.098633     -5.041354      2.041636
  H      -3.611576     -5.968447      4.299090
  H      -3.862696     -2.013760      5.976797
  H      -6.133971      4.142189      4.541259
  H      -9.106494      7.848118      3.974649
  H     -10.396498      9.525060      5.299776
  H      -9.705714     10.056602      7.633406
  H      -6.432210      7.271821      7.280848
  H      -6.025179      0.864650      5.498498
  H      -7.949980      3.779699      8.222614
  H      -9.620191      5.447323      9.048960
  H     -11.306114      6.388962      7.478701
  H      -9.666729      3.974578      4.298824
  N      -2.707204      2.734007      3.301021
  H      -1.782547      2.398205      3.024099
  H      -3.101567      3.287549      2.536339
74
Coordinates from ORCA-job orca E -13784.030665087441
  N      -2.054137      1.077963      5.597291
  Mo     -3.612194      2.349845      5.113356
  N      -4.560153      1.544191      6.850816
  C      -4.300149      2.357981      8.044436
  C      -2.804902      2.551117      8.120699
  N      -2.332311      3.208768      6.855241
  C      -0.900374      2.872131      6.599323
  C      -0.791767      1.395820      6.218528
  C      -2.513172      4.697342      6.948592
  C      -3.063199      5.214735      5.641537
  N      -4.130954      4.294069      5.235459
  H       0.049758      1.242975      5.525137
  H      -0.627378      0.752731      7.098051
  H      -0.549058      3.505358      5.773824
  H      -0.304412      3.098323      7.497018
  H      -3.466031      6.231253      5.749629
  H      -2.290708      5.215389      4.853971
  H      -3.235636      4.910019      7.747018
  H      -1.558863      5.180445      7.203959
  H      -4.662251      1.827438      8.940441
  H      -4.837144      3.318985      7.984159
  H      -2.322600      1.569778      8.208004
  H      -2.512064      3.163305      8.987107
  C      -2.438405     -0.009052      4.960422
  N      -3.630691      0.223036      4.403011
  C      -4.410720     -0.658054      3.658686
  O      -5.256807     -0.228574      2.883141
  C      -4.183169     -2.122415      3.857278
  C      -4.309500     -2.978280      2.752956
  C      -4.129779     -4.350576      2.917326
  C      -3.840856     -4.887228      4.177797
  C      -3.740632     -4.027090      5.272588
  Br     -3.368914     -4.739155      7.001688
  C      -3.904983     -2.649939      5.130932
  C      -5.371491      4.787221      4.969567
  N      -5.728308      6.003564      5.248444
  C      -6.978959      6.405667      4.737558
  O      -7.446003      5.962479      3.686549
  C      -7.689982      7.431770      5.548636
  C      -8.809981      8.079426      5.007342
  C      -9.527474      8.990349      5.779934
  C      -9.147120      9.256456      7.100920
  C      -8.031036      8.602065      7.627782
  Br     -7.510745      8.941163      9.434956
  C      -7.291483      7.700242      6.869447
  C      -5.729143      1.719393      6.177485
  N      -6.630589      2.628803      6.512993
  C      -7.711599      2.826957      5.664397
  O      -7.790907      2.361328      4.519026
  C      -8.742875      3.772604      6.187897
  C      -8.750505      4.186926      7.531897
  C      -9.705536      5.101937      7.975967
  C     -10.649273      5.623639      7.087178
  C     -10.623831      5.210642      5.749001
  Br    -11.895517      5.938837      4.531619
  C      -9.687679      4.291731      5.288055
  H      -1.836158     -0.918663      4.825173
  H      -4.547216     -2.552404      1.776490
  H      -4.219192     -5.017951      2.057381
  H      -3.703457     -5.961794      4.308267
  H      -3.857892     -1.999701      6.006306
  H      -6.091607      4.104865      4.492315
  H      -9.106261      7.851466      3.982444
  H     -10.400639      9.493630      5.359328
  H      -9.710962      9.962827      7.712984
  H      -6.420827      7.193377      7.285684
  H      -6.007701      0.913554      5.473364
  H      -8.003786      3.778743      8.214474
  H      -9.718648      5.419536      9.021111
  H     -11.393880      6.346497      7.423257
  H      -9.647145      3.987758      4.242018
  N      -2.680094      2.725124      3.373065
  H      -1.763605      2.373175      3.093470
  H      -3.080189      3.281001      2.613823
74
Coordinates from ORCA-job orca E -13784.035968358789
  N      -2.020201      1.083531      5.599493
  Mo     -3.566050      2.366139      5.115533
  N      -4.548074      1.581553      6.834107
  C      -4.283272      2.381824      8.036113
  C      -2.787368      2.562703      8.114212
  N      -2.304491      3.222376      6.849167
  C      -0.870076      2.883554      6.592597
  C      -0.759113      1.405342      6.221364
  C      -2.486360      4.716106      6.938878
  C      -3.022016      5.228468      5.626397
  N      -4.084027      4.302383      5.221506
  H       0.085922      1.247828      5.533051
  H      -0.599410      0.767157      7.105376
  H      -0.523974      3.517855      5.765972
  H      -0.277837      3.119986      7.490143
  H      -3.427556      6.245217      5.721640
  H      -2.246229      5.220109      4.841881
  H      -3.213786      4.921474      7.734485
  H      -1.531425      5.190430      7.208439
  H      -4.650152      1.850486      8.929819
  H      -4.813319      3.347725      7.985903
  H      -2.303293      1.581977      8.195346
  H      -2.484256      3.174433      8.977606
  C      -2.427883     -0.005672      4.972046
  N      -3.619342      0.247575      4.426428
  C      -4.430858     -0.619896      3.681701
  O      -5.270607     -0.169460      2.918286
  C      -4.218233     -2.086925      3.879699
  C      -4.367860     -2.936932      2.773140
  C      -4.208786     -4.312281      2.932721
  C      -3.919556     -4.857547      4.189648
  C      -3.795759     -4.002296      5.286247
  Br     -3.426933     -4.727067      7.009547
  C      -3.937194     -2.621803      5.149096
  C      -5.334082      4.787301      4.924213
  N      -5.682767      6.002115      5.190690
  C      -6.936504      6.411919      4.665724
  O      -7.374581      5.996419      3.595810
  C      -7.668218      7.401377      5.502131
  C      -8.791061      8.051009      4.968260
  C      -9.524346      8.931855      5.760679
  C      -9.160693      9.162510      7.093231
  C      -8.044987      8.501677      7.613083
  Br     -7.551879      8.786736      9.437559
  C      -7.286534      7.633165      6.834600
  C      -5.734318      1.761390      6.173091
  N      -6.627464      2.660891      6.525323
  C      -7.711231      2.867108      5.658461
  O      -7.764949      2.426442      4.507142
  C      -8.756751      3.783577      6.199294
  C      -8.788414      4.151290      7.555972
  C      -9.767507      5.031938      8.017010
  C     -10.709997      5.564614      7.133147
  C     -10.656779      5.201568      5.781456
  Br    -11.923515      5.953880      4.571567
  C      -9.696030      4.318968      5.302148
  H      -1.843983     -0.927836      4.844101
  H      -4.608403     -2.505955      1.799953
  H      -4.315394     -4.976727      2.072668
  H      -3.800460     -5.934564      4.315601
  H      -3.874371     -1.976673      6.026923
  H      -6.024053      4.091764      4.423108
  H      -9.077693      7.849031      3.935536
  H     -10.398014      9.440302      5.347757
  H      -9.736416      9.846562      7.719045
  H      -6.414955      7.125051      7.246526
  H      -5.994950      0.979835      5.436442
  H      -8.044035      3.735910      8.235963
  H      -9.800685      5.315449      9.071214
  H     -11.473434      6.259936      7.483873
  H      -9.629390      4.060165      4.245500
  N      -2.624708      2.725719      3.425702
  H      -1.719123      2.348650      3.141963
  H      -3.021399      3.286155      2.666971
74
Coordinates from ORCA-job orca E -13784.039683242465
  N      -1.988003      1.087276      5.597328
  Mo     -3.522988      2.378488      5.110350
  N      -4.545070      1.618132      6.810074
  C      -4.274588      2.404385      8.017953
  C      -2.776724      2.575264      8.100084
  N      -2.285642      3.235262      6.836779
  C      -0.849032      2.897953      6.583082
  C      -0.731020      1.416261      6.222295
  C      -2.473092      4.730752      6.922419
  C      -2.999656      5.238638      5.603609
  N      -4.052447      4.305019      5.198471
  H       0.119062      1.256011      5.541040
  H      -0.574776      0.785322      7.111830
  H      -0.507653      3.531055      5.754069
  H      -0.260402      3.145531      7.479758
  H      -3.411022      6.253621      5.690281
  H      -2.219950      5.227884      4.823034
  H      -3.207898      4.927789      7.712796
  H      -1.520992      5.201820      7.206223
  H      -4.646085      1.872607      8.909255
  H      -4.798092      3.374530      7.976196
  H      -2.293293      1.594486      8.178259
  H      -2.466758      3.186388      8.961213
  C      -2.414544     -0.002280      4.982245
  N      -3.606936      0.265415      4.447030
  C      -4.440530     -0.590674      3.707049
  O      -5.277410     -0.122423      2.952887
  C      -4.243395     -2.058659      3.906728
  C      -4.413383     -2.906818      2.802103
  C      -4.273244     -4.283327      2.961779
  C      -3.984767     -4.831024      4.216512
  C      -3.840646     -3.977176      5.310878
  Br     -3.475057     -4.706437      7.032040
  C      -3.961379     -2.595471      5.173238
  C      -5.308064      4.780621      4.882545
  N      -5.657785      5.993451      5.144654
  C      -6.921337      6.401237      4.629622
  O      -7.338699      6.026193      3.539762
  C      -7.659598      7.358032      5.496402
  C      -8.785365      8.017307      4.981881
  C      -9.517314      8.876408      5.797436
  C      -9.152587      9.072773      7.133898
  C      -8.038963      8.396687      7.635562
  Br     -7.549965      8.627111      9.468054
  C      -7.278763      7.552800      6.833577
  C      -5.742969      1.799176      6.166826
  N      -6.631659      2.692107      6.531132
  C      -7.712751      2.899404      5.649522
  O      -7.745161      2.470488      4.494420
  C      -8.767641      3.801273      6.190347
  C      -8.817819      4.153198      7.548710
  C      -9.814911      5.012995      8.007592
  C     -10.757021      5.538854      7.120374
  C     -10.683605      5.193130      5.766894
  Br    -11.950538      5.938786      4.552435
  C      -9.704133      4.332726      5.288519
  H      -1.847030     -0.935521      4.864416
  H      -4.655510     -2.474482      1.830790
  H      -4.394632     -4.947325      2.104379
  H      -3.882150     -5.908951      4.342530
  H      -3.884709     -1.951918      6.050306
  H      -5.976748      4.070239      4.374206
  H      -9.074788      7.841394      3.945882
  H     -10.390636      9.395992      5.400096
  H      -9.725285      9.742548      7.776380
  H      -6.406225      7.037469      7.232100
  H      -5.982834      1.043957      5.397411
  H      -8.074378      3.744465      8.232167
  H      -9.863030      5.286353      9.063045
  H     -11.536658      6.214773      7.471173
  H      -9.621325      4.088537      4.229730
  N      -2.555483      2.726433      3.448162
  H      -1.661949      2.324020      3.159064
  H      -2.946019      3.288530      2.686138
74
Coordinates from ORCA-job orca E -13784.043125926903
  N      -1.955608      1.086213      5.599609
  Mo     -3.474482      2.391243      5.104035
  N      -4.545987      1.661749      6.783162
  C      -4.270053      2.433063      7.996296
  C      -2.769753      2.590174      8.087260
  N      -2.265370      3.245651      6.826586
  C      -0.827350      2.905334      6.583058
  C      -0.705257      1.419420      6.233377
  C      -2.454090      4.742059      6.906693
  C      -2.970545      5.246784      5.580450
  N      -4.016756      4.308849      5.172716
  H       0.152157      1.254733      5.562755
  H      -0.556588      0.796229      7.129294
  H      -0.484023      3.533872      5.751886
  H      -0.243869      3.161070      7.480548
  H      -3.384484      6.261038      5.660323
  H      -2.184993      5.233736      4.806138
  H      -3.198235      4.935287      7.688794
  H      -1.505226      5.209645      7.205052
  H      -4.649405      1.902489      8.884690
  H      -4.784691      3.408493      7.960088
  H      -2.292892      1.606778      8.166951
  H      -2.455839      3.199936      8.947528
  C      -2.400536      0.000045      4.996178
  N      -3.590898      0.284644      4.463904
  C      -4.440964     -0.556004      3.726226
  O      -5.270341     -0.067073      2.975500
  C      -4.267712     -2.025263      3.925437
  C      -4.454107     -2.870280      2.821694
  C      -4.338498     -4.248102      2.981413
  C      -4.059756     -4.799405      4.235246
  C      -3.899369     -3.948442      5.328475
  Br     -3.548322     -4.683428      7.049689
  C      -3.994551     -2.565676      5.190526
  C      -5.271358      4.781740      4.838803
  N      -5.618881      5.996951      5.087621
  C      -6.881369      6.407857      4.570390
  O      -7.284846      6.048599      3.471750
  C      -7.638356      7.324555      5.463285
  C      -8.773332      7.979170      4.964873
  C      -9.515762      8.809218      5.799089
  C      -9.154601      8.978242      7.138707
  C      -8.035552      8.302446      7.625040
  Br     -7.555755      8.487960      9.463977
  C      -7.263069      7.489908      6.804324
  C      -5.753163      1.841356      6.164516
  N      -6.641191      2.723854      6.546562
  C      -7.717144      2.939764      5.656507
  O      -7.731453      2.536012      4.491403
  C      -8.786722      3.813492      6.208387
  C      -8.860498      4.126040      7.573161
  C      -9.877010      4.956207      8.040301
  C     -10.814836      5.491219      7.155536
  C     -10.716294      5.186716      5.795760
  Br    -11.974376      5.951232      4.583842
  C      -9.717413      4.356139      5.308235
  H      -1.851795     -0.945562      4.891118
  H      -4.690020     -2.434941      1.851067
  H      -4.471794     -4.910313      2.125537
  H      -3.977398     -5.878252      4.361613
  H      -3.906773     -1.924171      6.067226
  H      -5.924599      4.060798      4.326780
  H      -9.061158      7.823423      3.925845
  H     -10.394315      9.327579      5.414181
  H      -9.733887      9.627012      7.795279
  H      -6.384716      6.977975      7.192130
  H      -5.969762      1.115575      5.361325
  H      -8.120176      3.711979      8.255340
  H      -9.943360      5.200759      9.100941
  H     -11.610433      6.142956      7.513997
  H      -9.613641      4.146135      4.244253
  N      -2.464740      2.729468      3.457796
  H      -1.580091      2.307880      3.167592
  H      -2.843411      3.295035      2.691361
74
Coordinates from ORCA-job orca E -13784.046132515066
  N      -1.922331      1.081106      5.603667
  Mo     -3.427105      2.397288      5.094792
  N      -4.548140      1.701061      6.754362
  C      -4.267575      2.458535      7.973403
  C      -2.765877      2.603282      8.074641
  N      -2.248361      3.252156      6.816135
  C      -0.808256      2.910085      6.587786
  C      -0.681003      1.420128      6.250183
  C      -2.440758      4.748913      6.888977
  C      -2.951772      5.249437      5.556473
  N      -3.991496      4.304912      5.145203
  H       0.185307      1.252372      5.591980
  H      -0.540727      0.804992      7.152850
  H      -0.459471      3.531900      5.754060
  H      -0.231172      3.173088      7.487249
  H      -3.370217      6.261895      5.633449
  H      -2.160810      5.238982      4.788024
  H      -3.194519      4.940166      7.662261
  H      -1.496682      5.218335      7.198264
  H      -4.654464      1.928874      8.859002
  H      -4.775060      3.438214      7.941002
  H      -2.297389      1.616276      8.159015
  H      -2.452166      3.211928      8.935534
  C      -2.380358     -0.001306      5.009219
  N      -3.567890      0.296809      4.473994
  C      -4.427508     -0.529043      3.736580
  O      -5.249043     -0.022584      2.986087
  C      -4.279342     -1.999748      3.932823
  C      -4.477165     -2.840929      2.828365
  C      -4.385163     -4.220284      2.987324
  C      -4.119478     -4.776239      4.241398
  C      -3.947903     -3.929019      5.335307
  Br     -3.615179     -4.670290      7.057514
  C      -4.019181     -2.545108      5.198025
  C      -5.246515      4.771573      4.803619
  N      -5.600006      5.986421      5.041757
  C      -6.863947      6.390561      4.527925
  O      -7.244910      6.067113      3.410470
  C      -7.628800      7.291921      5.429468
  C      -8.754256      7.960319      4.928344
  C      -9.504306      8.778450      5.766628
  C      -9.161250      8.920401      7.113414
  C      -8.053143      8.229691      7.602450
  Br     -7.602392      8.372613      9.451896
  C      -7.271667      7.430338      6.777812
  C      -5.765354      1.872288      6.165858
  N      -6.657913      2.738500      6.568705
  C      -7.729791      2.968717      5.678400
  O      -7.732212      2.600120      4.500533
  C      -8.808482      3.820322      6.244381
  C      -8.899386      4.092024      7.615936
  C      -9.925464      4.902602      8.094984
  C     -10.855784      5.459189      7.216042
  C     -10.739759      5.196018      5.849833
  Br    -11.985109      5.992790      4.645541
  C      -9.731489      4.384656      5.349919
  H      -1.847721     -0.957547      4.917954
  H      -4.703331     -2.401410      1.857512
  H      -4.526842     -4.879870      2.131125
  H      -4.056043     -5.856214      4.367537
  H      -3.923699     -1.905829      6.075324
  H      -5.893696      4.037967      4.301210
  H      -9.029706      7.823120      3.883438
  H     -10.375295      9.307232      5.379502
  H      -9.746623      9.559255      7.773628
  H      -6.401635      6.907240      7.169031
  H      -5.958924      1.176405      5.330644
  H      -8.163722      3.663547      8.293952
  H     -10.004423      5.116415      9.161158
  H     -11.658627      6.096178      7.584703
  H      -9.613171      4.207436      4.281387
  N      -2.370728      2.731997      3.459939
  H      -1.491908      2.298192      3.170917
  H      -2.737161      3.299946      2.689205
74
Coordinates from ORCA-job orca E -13784.048647664882
  N      -1.890476      1.075116      5.613975
  Mo     -3.376319      2.404900      5.081531
  N      -4.550068      1.751963      6.722598
  C      -4.264462      2.497112      7.948772
  C      -2.762155      2.623937      8.062329
  N      -2.226674      3.260840      6.805270
  C      -0.784971      2.910923      6.598587
  C      -0.658971      1.415889      6.277395
  C      -2.417763      4.759115      6.865077
  C      -2.920337      5.253752      5.525033
  N      -3.958109      4.306030      5.109076
  H       0.217348      1.240063      5.634599
  H      -0.533003      0.809605      7.188137
  H      -0.424053      3.521203      5.761522
  H      -0.215847      3.180045      7.501354
  H      -3.339528      6.266223      5.598267
  H      -2.123071      5.243077      4.763517
  H      -3.180962      4.955543      7.627928
  H      -1.477571      5.230783      7.182097
  H      -4.662717      1.970260      8.831041
  H      -4.761783      3.482267      7.917407
  H      -2.307521      1.631004      8.155411
  H      -2.449888      3.231652      8.924348
  C      -2.361305     -0.004200      5.027123
  N      -3.542841      0.308671      4.482097
  C      -4.410515     -0.501653      3.742896
  O      -5.221055      0.020075      2.988734
  C      -4.292384     -1.974350      3.937596
  C      -4.500117     -2.812315      2.832343
  C      -4.435498     -4.193367      2.992286
  C      -4.187572     -4.753750      4.248504
  C      -4.006074     -3.909502      5.343293
  Br     -3.697545     -4.655803      7.068166
  C      -4.050083     -2.524318      5.205097
  C      -5.212073      4.771096      4.763478
  N      -5.563507      5.989247      4.985084
  C      -6.823540      6.398103      4.472083
  O      -7.204967      6.076487      3.353728
  C      -7.606632      7.266826      5.390350
  C      -8.736628      7.933151      4.896395
  C      -9.501285      8.725228      5.746733
  C      -9.169186      8.840251      7.099110
  C      -8.057231      8.150073      7.581011
  Br     -7.623779      8.252357      9.437320
  C      -7.260314      7.378396      6.744314
  C      -5.777681      1.913804      6.162678
  N      -6.675422      2.762265      6.585436
  C      -7.741759      3.011265      5.696804
  O      -7.736062      2.676276      4.508443
  C      -8.835767      3.833365      6.277803
  C      -8.944802      4.061457      7.656349
  C      -9.986162      4.844384      8.148951
  C     -10.914383      5.417003      7.277392
  C     -10.780365      5.197772      5.904681
  Br    -12.023485      6.014110      4.711195
  C      -9.756366      4.414144      5.390968
  H      -1.846500     -0.971897      4.953317
  H      -4.712215     -2.368764      1.859906
  H      -4.584810     -4.850593      2.135334
  H      -4.145650     -5.834895      4.375570
  H      -3.947561     -1.886289      6.082722
  H      -5.864864      4.029046      4.278907
  H      -9.003194      7.815227      3.846642
  H     -10.375379      9.252829      5.364726
  H      -9.766468      9.457697      7.769214
  H      -6.387300      6.855861      7.130679
  H      -5.954471      1.247017      5.299338
  H      -8.210374      3.621552      8.328858
  H     -10.079008      5.023782      9.220548
  H     -11.729684      6.031521      7.657383
  H      -9.624509      4.270026      4.318576
  N      -2.273024      2.731565      3.463702
  H      -1.399389      2.284197      3.180822
  H      -2.623761      3.301137      2.687071
74
Coordinates from ORCA-job orca E -13784.050850228288
  N      -1.861811      1.068296      5.624731
  Mo     -3.334816      2.405003      5.068496
  N      -4.553257      1.788700      6.693140
  C      -4.265401      2.519000      7.929901
  C      -2.763649      2.634118      8.053371
  N      -2.213830      3.263910      6.798804
  C      -0.769373      2.911573      6.613326
  C      -0.640872      1.412527      6.305833
  C      -2.409602      4.763091      6.846323
  C      -2.906205      5.252234      5.500169
  N      -3.940189      4.299880      5.076815
  H       0.245379      1.232459      5.677748
  H      -0.527992      0.812770      7.222601
  H      -0.397788      3.512501      5.774137
  H      -0.209280      3.186708      7.519949
  H      -3.329296      6.263304      5.572277
  H      -2.103220      5.245957      4.745015
  H      -3.180836      4.962436      7.600505
  H      -1.474575      5.241992      7.167613
  H      -4.672567      1.989175      8.806285
  H      -4.757373      3.507081      7.903384
  H      -2.319374      1.636873      8.152685
  H      -2.455189      3.240011      8.918120
  C      -2.339066     -0.010268      5.041694
  N      -3.515085      0.311844      4.485871
  C      -4.386586     -0.486573      3.742396
  O      -5.189021      0.045246      2.985358
  C      -4.289849     -1.961451      3.931920
  C      -4.502794     -2.794249      2.823560
  C      -4.457821     -4.176821      2.980778
  C      -4.224181     -4.743783      4.237565
  C      -4.037250     -3.904421      5.335654
  Br     -3.748302     -4.658462      7.060869
  C      -4.061836     -2.518074      5.200349
  C      -5.195552      4.759135      4.731286
  N      -5.549829      5.979117      4.936576
  C      -6.806045      6.387629      4.421146
  O      -7.171151      6.093857      3.288915
  C      -7.598113      7.250587      5.337648
  C      -8.710549      7.937030      4.831115
  C      -9.485975      8.722360      5.678732
  C      -9.182994      8.808419      7.040654
  C      -8.087675      8.099051      7.534311
  Br     -7.696834      8.160111      9.402206
  C      -7.278740      7.335625      6.700745
  C      -5.793785      1.936473      6.161944
  N      -6.698532      2.760824      6.611693
  C      -7.764684      3.034060      5.733633
  O      -7.753776      2.748620      4.532220
  C      -8.862202      3.837688      6.335688
  C      -8.983099      4.014569      7.721539
  C     -10.025777      4.783624      8.234226
  C     -10.942930      5.394397      7.376000
  C     -10.797602      5.225213      5.996490
  Br    -12.025670      6.090877      4.822435
  C      -9.772175      4.455638      5.462828
  H      -1.836779     -0.985801      4.983381
  H      -4.703404     -2.345234      1.850827
  H      -4.611481     -4.829913      2.121009
  H      -4.197631     -5.825995      4.362473
  H      -3.955617     -1.883042      6.080019
  H      -5.855285      4.009863      4.265705
  H      -8.955445      7.838537      3.773801
  H     -10.347042      9.264587      5.287033
  H      -9.790816      9.417572      7.709305
  H      -6.419437      6.797001      7.096769
  H      -5.962148      1.300597      5.272673
  H      -8.255837      3.546626      8.383538
  H     -10.127363      4.923092      9.311279
  H     -11.758210      5.999421      7.771924
  H      -9.630790      4.349644      4.386766
  N      -2.194377      2.732525      3.472707
  H      -1.322879      2.276546      3.197235
  H      -2.532308      3.303355      2.691309
74
Coordinates from ORCA-job orca E -13784.052818278133
  N      -1.838948      1.064658      5.642106
  Mo     -3.290472      2.410360      5.046629
  N      -4.557522      1.846239      6.655816
  C      -4.271108      2.568180      7.900104
  C      -2.770254      2.665658      8.037771
  N      -2.197859      3.277653      6.784838
  C      -0.752288      2.913588      6.628510
  C      -0.629173      1.408258      6.343733
  C      -2.390146      4.778868      6.807868
  C      -2.873386      5.256788      5.451236
  N      -3.907643      4.304156      5.022705
  H       0.267869      1.215197      5.734889
  H      -0.537399      0.818728      7.269384
  H      -0.363090      3.498383      5.785931
  H      -0.204211      3.197200      7.539813
  H      -3.295228      6.269162      5.514929
  H      -2.062938      5.246267      4.704423
  H      -3.168640      4.990939      7.551144
  H      -1.457969      5.262506      7.130608
  H      -4.693820      2.041399      8.770799
  H      -4.753416      3.560915      7.870617
  H      -2.341263      1.663136      8.150840
  H      -2.465617      3.273954      8.902369
  C      -2.322988     -0.015435      5.065173
  N      -3.488937      0.316602      4.491832
  C      -4.365040     -0.471693      3.744405
  O      -5.154916      0.067837      2.979464
  C      -4.293675     -1.948059      3.937625
  C      -4.510593     -2.780488      2.829709
  C      -4.489689     -4.163430      2.991257
  C      -4.275991     -4.731094      4.251796
  C      -4.084632     -3.891625      5.349453
  Br     -3.823079     -4.645374      7.079276
  C      -4.085342     -2.505202      5.210090
  C      -5.163584      4.761528      4.681200
  N      -5.515152      5.984498      4.873367
  C      -6.773221      6.396226      4.372174
  O      -7.143600      6.122059      3.236124
  C      -7.571910      7.230550      5.309781
  C      -8.683461      7.929762      4.819312
  C      -9.466903      8.683785      5.688541
  C      -9.174035      8.722453      7.055204
  C      -8.078110      8.001460      7.531666
  Br     -7.701338      7.997868      9.403775
  C      -7.259696      7.271623      6.677103
  C      -5.807907      1.981502      6.143247
  N      -6.717843      2.788592      6.611038
  C      -7.780625      3.084542      5.738404
  O      -7.767878      2.826831      4.530507
  C      -8.891742      3.859111      6.356353
  C      -9.024205      3.994523      7.746408
  C     -10.081230      4.734192      8.274111
  C     -11.002580      5.355063      7.426981
  C     -10.847147      5.225656      6.043609
  Br    -12.088623      6.093693      4.885732
  C      -9.804960      4.488703      5.495214
  H      -1.835897     -0.999807      5.029167
  H      -4.695417     -2.330631      1.853979
  H      -4.646954     -4.816086      2.131471
  H      -4.268342     -5.813452      4.379898
  H      -3.976449     -1.869190      6.088926
  H      -5.838166      4.007448      4.243986
  H      -8.921176      7.865112      3.757576
  H     -10.327784      9.235722      5.309854
  H      -9.790764      9.303458      7.740843
  H      -6.400707      6.722656      7.060171
  H      -5.975922      1.370107      5.236187
  H      -8.294241      3.517712      8.399628
  H     -10.191841      4.840963      9.354200
  H     -11.829752      5.935991      7.834795
  H      -9.655882      4.413171      4.417418
  N      -2.113368      2.725126      3.480491
  H      -1.243720      2.255723      3.221759
  H      -2.431910      3.294397      2.689681
74
Coordinates from ORCA-job orca E -13784.054566219320
  N      -1.823173      1.060889      5.661099
  Mo     -3.253491      2.413919      5.027065
  N      -4.561620      1.900925      6.624634
  C      -4.277629      2.613162      7.876150
  C      -2.777625      2.694865      8.025019
  N      -2.185143      3.289647      6.774132
  C      -0.739592      2.913344      6.644777
  C      -0.623345      1.402155      6.381451
  C      -2.373066      4.792282      6.771934
  C      -2.842851      5.259180      5.404995
  N      -3.878540      4.308982      4.971303
  H       0.282948      1.196020      5.790740
  H      -0.552359      0.822018      7.314680
  H      -0.333644      3.482563      5.799550
  H      -0.203132      3.205282      7.560238
  H      -3.261552      6.273670      5.459785
  H      -2.025406      5.242923      4.666270
  H      -3.155956      5.018067      7.506447
  H      -1.442247      5.279957      7.092965
  H      -4.714450      2.086982      8.739891
  H      -4.751494      3.609935      7.846323
  H      -2.362530      1.688034      8.150125
  H      -2.475060      3.305690      8.888761
  C      -2.311796     -0.021292      5.089589
  N      -3.467038      0.319047      4.498813
  C      -4.347355     -0.460124      3.746801
  O      -5.125509      0.086903      2.975485
  C      -4.295787     -1.937794      3.941045
  C      -4.514589     -2.767549      2.831659
  C      -4.512319     -4.150630      2.993629
  C      -4.315243     -4.721086      4.255620
  C      -4.121537     -3.883793      5.354693
  Br     -3.883155     -4.640576      7.086469
  C      -4.103685     -2.497528      5.215191
  C      -5.134083      4.765357      4.633865
  N      -5.481581      5.992895      4.807391
  C      -6.734978      6.410294      4.306258
  O      -7.095711      6.162493      3.160828
  C      -7.549682      7.215031      5.256699
  C      -8.651981      7.932129      4.772084
  C      -9.450388      8.654781      5.654734
  C      -9.182501      8.642378      7.026982
  C      -8.095487      7.903271      7.496421
  Br     -7.752913      7.830122      9.373818
  C      -7.261881      7.205285      6.630066
  C      -5.821024      2.023424      6.130511
  N      -6.735177      2.809411      6.624846
  C      -7.796861      3.132376      5.762851
  O      -7.768995      2.940150      4.542579
  C      -8.915950      3.876905      6.403326
  C      -9.070178      3.939528      7.796288
  C     -10.137476      4.648671      8.345187
  C     -11.046126      5.311955      7.516680
  C     -10.867842      5.256285      6.130915
  Br    -12.092947      6.181015      5.000196
  C      -9.815646      4.549931      5.561574
  H      -1.837926     -1.012567      5.074358
  H      -4.686188     -2.315357      1.854555
  H      -4.671525     -4.800973      2.132364
  H      -4.322271     -5.803450      4.383850
  H      -3.993538     -1.862756      6.094760
  H      -5.820894      4.009537      4.218882
  H      -8.869502      7.907083      3.704284
  H     -10.303646      9.221923      5.281162
  H      -9.811796      9.197964      7.722312
  H      -6.410313      6.641348      7.008197
  H      -5.998528      1.436253      5.209444
  H      -8.349784      3.429335      8.434942
  H     -10.266118      4.697713      9.427420
  H     -11.881252      5.869250      7.941067
  H      -9.649441      4.529033      4.483551
  N      -2.047796      2.718478      3.491220
  H      -1.178433      2.237794      3.251804
  H      -2.346119      3.286505      2.691428
74
Coordinates from ORCA-job orca E -13784.056110742522
  N      -1.815865      1.061472      5.684936
  Mo     -3.216710      2.422119      5.000754
  N      -4.567845      1.974447      6.585815
  C      -4.288718      2.687736      7.837343
  C      -2.789849      2.749802      8.002107
  N      -2.171851      3.314954      6.751458
  C      -0.728734      2.918919      6.654555
  C      -0.626194      1.400484      6.423372
  C      -2.346506      4.819008      6.713510
  C      -2.798243      5.266648      5.332986
  N      -3.837318      4.320000      4.899924
  H       0.289077      1.172870      5.854801
  H      -0.580808      0.836975      7.368164
  H      -0.301789      3.465560      5.804890
  H      -0.205149      3.223792      7.573165
  H      -3.209769      6.285122      5.370225
  H      -1.972919      5.235573      4.603801
  H      -3.132671      5.066911      7.437144
  H      -1.414239      5.306131      7.031621
  H      -4.743751      2.171727      8.697528
  H      -4.749804      3.690200      7.797543
  H      -2.391872      1.739001      8.147653
  H      -2.487996      3.369330      8.860042
  C      -2.310475     -0.024080      5.124268
  N      -3.451839      0.324275      4.511418
  C      -4.337038     -0.447990      3.757075
  O      -5.099298      0.105782      2.975104
  C      -4.307660     -1.925040      3.961227
  C      -4.526396     -2.757473      2.853982
  C      -4.544245     -4.139426      3.023057
  C      -4.367522     -4.705839      4.289483
  C      -4.173624     -3.865444      5.386082
  Br     -3.963678     -4.616426      7.123869
  C      -4.135673     -2.480497      5.239741
  C      -5.093559      4.776697      4.572894
  N      -5.436246      6.006703      4.738841
  C      -6.696934      6.425983      4.264211
  O      -7.060201      6.222499      3.111158
  C      -7.513190      7.186354      5.249836
  C      -8.611397      7.930591      4.799306
  C      -9.413295      8.604748      5.716497
  C      -9.154518      8.514601      7.087204
  C      -8.070967      7.749493      7.521082
  Br     -7.738730      7.572224      9.393303
  C      -7.232973      7.100572      6.621865
  C      -5.830629      2.087433      6.100006
  N      -6.748297      2.863145      6.606314
  C      -7.806371      3.202345      5.746601
  O      -7.768350      3.041012      4.521357
  C      -8.944143      3.906229      6.399637
  C      -9.111736      3.921108      7.791824
  C     -10.199753      4.588093      8.352506
  C     -11.116821      5.254624      7.536588
  C     -10.925677      5.246648      6.151819
  Br    -12.169255      6.168435      5.038978
  C      -9.851348      4.585012      5.570819
  H      -1.852437     -1.022676      5.136171
  H      -4.681879     -2.308257      1.872931
  H      -4.703564     -4.791826      2.163475
  H      -4.390419     -5.787217      4.423134
  H      -4.025968     -1.843000      6.117255
  H      -5.793794      4.017799      4.186778
  H      -8.822639      7.965214      3.730525
  H     -10.263369      9.193513      5.370547
  H      -9.788359      9.030191      7.808544
  H      -6.385712      6.513448      6.973418
  H      -6.015257      1.513426      5.172897
  H      -8.385276      3.407758      8.420944
  H     -10.339239      4.599754      9.434306
  H     -11.969176      5.777597      7.970117
  H      -9.676274      4.600431      4.494286
  N      -1.978653      2.700627      3.495246
  H      -1.109529      2.206144      3.283371
  H      -2.250541      3.262770      2.681792
74
Coordinates from ORCA-job orca E -13784.057469882089
  N      -1.814795      1.063440      5.711845
  Mo     -3.183658      2.432173      4.978544
  N      -4.573635      2.051872      6.551561
  C      -4.296903      2.768102      7.800634
  C      -2.799169      2.810094      7.980198
  N      -2.157218      3.342900      6.728815
  C      -0.718408      2.924432      6.663016
  C      -0.634094      1.399520      6.465993
  C      -2.313086      4.847870      6.654724
  C      -2.747037      5.274254      5.260857
  N      -3.792098      4.333232      4.831884
  H       0.288471      1.147288      5.920074
  H      -0.614660      0.855639      7.422944
  H      -0.270314      3.446404      5.808759
  H      -0.205880      3.242636      7.583305
  H      -3.147558      6.297844      5.278182
  H      -1.914716      5.223697      4.541076
  H      -3.099926      5.121197      7.368195
  H      -1.376833      5.330175      6.968723
  H      -4.768507      2.264091      8.658803
  H      -4.743784      3.776622      7.751528
  H      -2.418817      1.795916      8.146370
  H      -2.495275      3.439090      8.830582
  C      -2.316848     -0.024220      5.163282
  N      -3.443840      0.332766      4.528168
  C      -4.334677     -0.431080      3.771609
  O      -5.081261      0.132131      2.981137
  C      -4.327872     -1.906842      3.983503
  C      -4.546918     -2.740264      2.877064
  C      -4.583878     -4.121116      3.050587
  C      -4.426427     -4.685027      4.320239
  C      -4.232324     -3.843340      5.415654
  Br     -4.049749     -4.590835      7.157851
  C      -4.175176     -2.459709      5.265044
  C      -5.048745      4.794447      4.518108
  N      -5.380931      6.029124      4.670463
  C      -6.646582      6.453248      4.218225
  O      -7.011782      6.287769      3.060367
  C      -7.470089      7.159316      5.238083
  C      -8.578278      7.909533      4.824366
  C      -9.389286      8.525811      5.773482
  C      -9.128363      8.372866      7.137845
  C      -8.033264      7.604145      7.533860
  Br     -7.691373      7.348016      9.394960
  C      -7.188211      7.010398      6.603914
  C      -5.837959      2.156083      6.074361
  N      -6.760350      2.918536      6.594663
  C      -7.815822      3.267755      5.737173
  O      -7.756528      3.155930      4.506379
  C      -8.975874      3.922848      6.400161
  C      -9.166906      3.873776      7.787783
  C     -10.276016      4.496644      8.357343
  C     -11.189372      5.184333      7.555610
  C     -10.974564      5.240735      6.175817
  Br    -12.212220      6.194900      5.083506
  C      -9.881321      4.620676      5.585370
  H      -1.875510     -1.029506      5.201772
  H      -4.687060     -2.292852      1.893062
  H      -4.743309     -4.774359      2.191867
  H      -4.464440     -5.765389      4.457380
  H      -4.065861     -1.821172      6.141667
  H      -5.761741      4.034570      4.157987
  H      -8.790774      7.993597      3.758653
  H     -10.247991      9.118473      5.457156
  H      -9.769240      8.843344      7.883079
  H      -6.334179      6.416889      6.927059
  H      -6.028013      1.592592      5.142736
  H      -8.441208      3.347835      8.407059
  H     -10.433842      4.458880      9.435837
  H     -12.056781      5.675305      7.996455
  H      -9.689753      4.684126      4.513533
  N      -1.913120      2.682365      3.499399
  H      -1.043281      2.176792      3.317490
  H      -2.156639      3.237539      2.672246
74
Coordinates from ORCA-job orca E -13784.058762813534
  N      -1.820236      1.070924      5.740219
  Mo     -3.154991      2.445515      4.954780
  N      -4.581042      2.133606      6.513590
  C      -4.308275      2.859233      7.756648
  C      -2.812274      2.881912      7.953848
  N      -2.144848      3.378073      6.701257
  C      -0.711614      2.935563      6.668814
  C      -0.648509      1.405148      6.509095
  C      -2.277008      4.883197      6.589313
  C      -2.690766      5.284085      5.181217
  N      -3.743147      4.349385      4.758577
  H       0.280451      1.125267      5.988090
  H      -0.656309      0.884607      7.478996
  H      -0.241060      3.430330      5.810407
  H      -0.210138      3.268479      7.590019
  H      -3.077460      6.313234      5.174023
  H      -1.850884      5.208890      4.472809
  H      -3.064067      5.185451      7.290685
  H      -1.335535      5.357416      6.900220
  H      -4.796714      2.371538      8.614774
  H      -4.739926      3.873971      7.694189
  H      -2.450113      1.865477      8.143722
  H      -2.506632      3.522674      8.794785
  C      -2.329806     -0.019267      5.205120
  N      -3.441796      0.344510      4.546352
  C      -4.337891     -0.412233      3.788834
  O      -5.068051      0.159326      2.988618
  C      -4.355178     -1.885323      4.012795
  C      -4.574385     -2.723389      2.909708
  C      -4.631459     -4.102355      3.092059
  C      -4.494541     -4.659251      4.366939
  C      -4.300613     -3.812734      5.458522
  Br     -4.147313     -4.550448      7.207538
  C      -4.223290     -2.431135      5.299195
  C      -5.000555      4.819149      4.461219
  N      -5.319319      6.057838      4.605633
  C      -6.594950      6.487295      4.188908
  O      -6.968681      6.370754      3.028616
  C      -7.415572      7.131536      5.251180
  C      -8.544920      7.876525      4.888337
  C      -9.358556      8.424215      5.876246
  C      -9.077098      8.209756      7.228159
  C      -7.957741      7.451651      7.572600
  Br     -7.579907      7.119667      9.414455
  C      -7.112238      6.923523      6.604274
  C      -5.843474      2.227274      6.038230
  N      -6.774299      2.976291      6.566206
  C      -7.828173      3.325099      5.708076
  O      -7.747969      3.253472      4.474718
  C      -9.012736      3.929775      6.374322
  C      -9.224352      3.827255      7.755377
  C     -10.355345      4.406223      8.327960
  C     -11.269030      5.105060      7.536776
  C     -11.034078      5.214222      6.163723
  Br    -12.270474      6.188494      5.087095
  C      -9.921120      4.635388      5.569364
  H      -1.905047     -1.030132      5.271475
  H      -4.698344     -2.281319      1.921267
  H      -4.790838     -4.759440      2.236425
  H      -4.548446     -5.737934      4.511070
  H      -4.114834     -1.788794      6.173040
  H      -5.726554      4.060673      4.125165
  H      -8.773786      8.007748      3.830861
  H     -10.235819      9.009614      5.600253
  H      -9.721268      8.624339      8.003001
  H      -6.241639      6.334300      6.888703
  H      -6.032929      1.667408      5.104923
  H      -8.496182      3.297668      8.368426
  H     -10.528899      4.327455      9.401754
  H     -12.151169      5.565843      7.980643
  H      -9.715721      4.738928      4.503494
  N      -1.850899      2.663312      3.500159
  H      -0.980717      2.147306      3.351296
  H      -2.064351      3.207756      2.657841
74
Coordinates from ORCA-job orca E -13784.060002502609
  N      -1.827684      1.083946      5.765768
  Mo     -3.125586      2.466185      4.931530
  N      -4.580320      2.225092      6.477409
  C      -4.306828      2.960492      7.713157
  C      -2.812575      2.960760      7.925303
  N      -2.122042      3.418493      6.669482
  C      -0.696592      2.948426      6.666864
  C      -0.660883      1.413800      6.544036
  C      -2.224992      4.923387      6.522096
  C      -2.620131      5.298747      5.100976
  N      -3.683217      4.372842      4.686500
  H       0.270557      1.102968      6.045552
  H      -0.693579      0.917884      7.526270
  H      -0.205021      3.414363      5.804086
  H      -0.201972      3.294381      7.587023
  H      -2.988962      6.333970      5.068205
  H      -1.774075      5.194403      4.404130
  H      -3.009826      5.256871      7.211801
  H      -1.276254      5.385372      6.829422
  H      -4.811237      2.492212      8.572924
  H      -4.719152      3.982428      7.637721
  H      -2.470840      1.941962      8.138178
  H      -2.501848      3.612464      8.755814
  C      -2.350542     -0.007408      5.246452
  N      -3.447887      0.364975      4.566685
  C      -4.353416     -0.382954      3.812130
  O      -5.066758      0.197051      3.002194
  C      -4.400365     -1.851878      4.052515
  C      -4.626208     -2.698160      2.956757
  C      -4.708451     -4.073932      3.153529
  C      -4.590680     -4.618879      4.435497
  C      -4.390450     -3.763973      5.519301
  Br     -4.264024     -4.484726      7.277384
  C      -4.287863     -2.385694      5.345546
  C      -4.941138      4.855016      4.403851
  N      -5.246000      6.096544      4.543961
  C      -6.529536      6.534260      4.157266
  O      -6.901333      6.486845      2.992416
  C      -7.356130      7.093538      5.261451
  C      -8.504908      7.833787      4.952456
  C      -9.329047      8.290940      5.976762
  C      -9.037475      7.991542      7.310645
  C      -7.896883      7.242648      7.600346
  Br     -7.500559      6.797524      9.414166
  C      -7.042246      6.803258      6.596431
  C      -5.839910      2.314290      6.003170
  N      -6.775870      3.051810      6.540900
  C      -7.822266      3.414269      5.681309
  O      -7.714243      3.402156      4.447500
  C      -9.038447      3.950433      6.348299
  C      -9.284033      3.764114      7.714546
  C     -10.446813      4.278036      8.285700
  C     -11.358354      4.996432      7.509526
  C     -11.088687      5.190185      6.152276
  Br    -12.317832      6.199419      5.098832
  C      -9.945071      4.674891      5.558201
  H      -1.945116     -1.024051      5.339622
  H      -4.735061     -2.265253      1.962557
  H      -4.872851     -4.737805      2.304186
  H      -4.664320     -5.694796      4.591007
  H      -4.175164     -1.736444      6.213731
  H      -5.677766      4.100313      4.083052
  H      -8.741790      8.030533      3.906992
  H     -10.222897      8.869631      5.743228
  H      -9.691104      8.332507      8.112805
  H      -6.157226      6.217449      6.839499
  H      -6.028975      1.758247      5.067820
  H      -8.557843      3.221533      8.318425
  H     -10.647515      4.132635      9.347807
  H     -12.264370      5.408647      7.953130
  H      -9.714848      4.842293      4.505428
  N      -1.791837      2.646046      3.496164
  H      -0.923498      2.118563      3.379633
  H      -1.974776      3.179013      2.639697
74
Coordinates from ORCA-job orca E -13784.061086889051
  N      -1.839074      1.099000      5.788642
  Mo     -3.105385      2.484088      4.909568
  N      -4.585475      2.301255      6.437753
  C      -4.317459      3.049864      7.666326
  C      -2.826127      3.034095      7.897676
  N      -2.111644      3.456033      6.640682
  C      -0.693110      2.964618      6.668640
  C      -0.678485      1.427687      6.576420
  C      -2.187346      4.959714      6.461715
  C      -2.561636      5.310005      5.028225
  N      -3.633950      4.391485      4.620815
  H       0.255414      1.092511      6.098841
  H      -0.732447      0.952281      7.568027
  H      -0.182569      3.406466      5.804282
  H      -0.206472      3.321940      7.588716
  H      -2.913823      6.349826      4.969776
  H      -1.708680      5.176874      4.345185
  H      -2.972528      5.321779      7.136677
  H      -1.233397      5.410679      6.769208
  H      -4.838109      2.601287      8.526995
  H      -4.713617      4.076582      7.573998
  H      -2.502464      2.014937      8.135811
  H      -2.515987      3.698246      8.718307
  C      -2.370975      0.006244      5.281901
  N      -3.455324      0.382752      4.582278
  C      -4.365858     -0.360255      3.830130
  O      -5.064237      0.222462      3.008443
  C      -4.436444     -1.824970      4.086424
  C      -4.665473     -2.681578      2.999184
  C      -4.767442     -4.053781      3.211958
  C      -4.666512     -4.584605      4.501543
  C      -4.463204     -3.719319      5.576540
  Br     -4.359464     -4.419920      7.344153
  C      -4.340944     -2.344580      5.386770
  C      -4.893348      4.887577      4.355326
  N      -5.182927      6.131369      4.497683
  C      -6.474817      6.582598      4.148460
  O      -6.852951      6.603826      2.985800
  C      -7.295536      7.068276      5.291027
  C      -8.459693      7.806333      5.036550
  C      -9.282460      8.185842      6.093040
  C      -8.973594      7.812124      7.404660
  C      -7.815239      7.071860      7.639948
  Br     -7.389944      6.528851      9.420276
  C      -6.963013      6.707783      6.604130
  C      -5.842530      2.379694      5.959086
  N      -6.790343      3.101537      6.498032
  C      -7.837904      3.457584      5.639956
  O      -7.715109      3.488391      4.407495
  C      -9.073847      3.945122      6.306912
  C      -9.332109      3.711623      7.663544
  C     -10.511381      4.185720      8.235406
  C     -11.427649      4.910486      7.470093
  C     -11.146938      5.147644      6.121905
  Br    -12.378320      6.172524      5.085558
  C      -9.986606      4.672470      5.526789
  H      -1.980847     -1.013965      5.398928
  H      -4.761010     -2.259607      1.998861
  H      -4.934224     -4.726053      2.369646
  H      -4.755414     -5.657568      4.669508
  H      -4.226219     -1.686624      6.248203
  H      -5.640698      4.139339      4.045103
  H      -8.710417      8.060637      4.006759
  H     -10.189839      8.759024      5.901669
  H      -9.629363      8.087180      8.230230
  H      -6.066817      6.123576      6.805401
  H      -6.020724      1.822927      5.021919
  H      -8.601695      3.167499      8.261111
  H     -10.721068      4.005086      9.290462
  H     -12.344419      5.295664      7.915616
  H      -9.746990      4.874706      4.481847
  N      -1.743228      2.631493      3.494121
  H      -0.874757      2.098189      3.409079
  H      -1.899214      3.152430      2.625280
74
Coordinates from ORCA-job orca E -13784.056851329487
  N      -1.831764      1.090937      5.833552
  Mo     -3.051361      2.503181      4.914849
  N      -4.591779      2.372559      6.402186
  C      -4.328738      3.101619      7.643862
  C      -2.839072      3.051490      7.909337
  N      -2.084222      3.455268      6.667530
  C      -0.672384      2.934787      6.735820
  C      -0.684038      1.398473      6.651233
  C      -2.129997      4.957776      6.478193
  C      -2.465137      5.310897      5.032861
  N      -3.548059      4.415966      4.601161
  H       0.259336      1.044855      6.200924
  H      -0.773832      0.927416      7.643137
  H      -0.128734      3.361886      5.882531
  H      -0.202706      3.284094      7.665733
  H      -2.794534      6.358255      4.962357
  H      -1.594133      5.157521      4.372872
  H      -2.924761      5.339041      7.134505
  H      -1.172621      5.392708      6.802350
  H      -4.879268      2.657020      8.490502
  H      -4.700325      4.139008      7.549917
  H      -2.544174      2.024049      8.158863
  H      -2.534057      3.709121      8.735251
  C      -2.375506      0.010930      5.318934
  N      -3.438915      0.413511      4.591609
  C      -4.353152     -0.301598      3.818606
  O      -5.025767      0.308505      2.987815
  C      -4.463258     -1.769164      4.058543
  C      -4.689128     -2.608566      2.958498
  C      -4.824370     -3.982807      3.155998
  C      -4.760638     -4.532393      4.442717
  C      -4.560626     -3.683714      5.530243
  Br     -4.507281     -4.409178      7.293991
  C      -4.405114     -2.307623      5.356006
  C      -4.790340      4.938306      4.312755
  N      -5.064752      6.192347      4.419453
  C      -6.309620      6.662053      3.988711
  O      -6.584857      6.749795      2.768804
  C      -7.204471      7.090234      5.092603
  C      -8.342696      7.805154      4.771882
  C      -9.238731      8.126775      5.779145
  C      -9.026602      7.721394      7.106140
  C      -7.892515      7.006433      7.408769
  Br     -7.598558      6.427412      9.210915
  C      -6.971417      6.695881      6.424374
  C      -5.850660      2.454068      5.942271
  N      -6.800585      3.142060      6.539547
  C      -7.873450      3.523120      5.733062
  O      -7.777641      3.633287      4.503858
  C      -9.126696      3.920172      6.480992
  C      -9.344170      3.593056      7.824089
  C     -10.536724      3.992988      8.472512
  C     -11.508114      4.737448      7.800208
  C     -11.272272      5.062733      6.468138
  Br    -12.579669      6.115297      5.563184
  C     -10.100966      4.657750      5.796282
  H      -2.010580     -1.018421      5.448482
  H      -4.754834     -2.171669      1.960336
  H      -4.988210     -4.641477      2.303816
  H      -4.875462     -5.606609      4.598767
  H      -4.293313     -1.661953      6.226074
  H      -5.539543      4.208343      3.981658
  H      -8.515456      8.086085      3.728700
  H     -10.126952      8.679792      5.536045
  H      -9.739177      7.951974      7.891637
  H      -6.093872      6.130296      6.677204
  H      -6.036148      1.932058      4.978874
  H      -8.569478      3.039064      8.350905
  H     -10.712428      3.740295      9.516650
  H     -12.434663      5.068091      8.306998
  H      -9.903641      4.921854      4.767024
  N      -1.654961      2.646269      3.525757
  H      -0.787544      2.106443      3.464068
  H      -1.781563      3.172848      2.653853
74
Coordinates from ORCA-job orca E -13784.057714749879
  N      -1.837567      1.082585      5.842064
  Mo     -3.055950      2.493037      4.914886
  N      -4.614812      2.368427      6.382691
  C      -4.358881      3.099445      7.626983
  C      -2.871296      3.048981      7.907935
  N      -2.101905      3.448330      6.669845
  C      -0.688885      2.929287      6.751680
  C      -0.695672      1.393965      6.666869
  C      -2.143231      4.952223      6.476218
  C      -2.466902      5.300913      5.025969
  N      -3.553197      4.406097      4.595940
  H       0.251100      1.043172      6.222212
  H      -0.789399      0.922220      7.658194
  H      -0.139723      3.356827      5.902022
  H      -0.226114      3.278743      7.685760
  H      -2.792281      6.350049      4.948737
  H      -1.591804      5.139052      4.371664
  H      -2.944341      5.339117      7.123778
  H      -1.187504      5.386367      6.806328
  H      -4.918126      2.659803      8.472058
  H      -4.727433      4.135638      7.522852
  H      -2.579943      2.021343      8.167742
  H      -2.578251      3.710460      8.735311
  C      -2.378963      0.002889      5.324521
  N      -3.440966      0.403579      4.593850
  C      -4.349697     -0.314310      3.820527
  O      -5.026692      0.287542      2.990441
  C      -4.449389     -1.780753      4.054806
  C      -4.668004     -2.618972      2.952758
  C      -4.786722     -3.990979      3.146830
  C      -4.713503     -4.540058      4.432421
  C      -4.520930     -3.692820      5.522440
  Br     -4.451804     -4.416616      7.283634
  C      -4.382325     -2.318880      5.351756
  C      -4.794886      4.937210      4.316304
  N      -5.051680      6.198681      4.410227
  C      -6.311783      6.665198      4.009281
  O      -6.628808      6.713400      2.830051
  C      -7.193545      7.107616      5.118460
  C      -8.394867      7.760957      4.846816
  C      -9.285397      8.079774      5.871762
  C      -9.003452      7.738139      7.165407
  C      -7.805870      7.089196      7.418912
  Br     -7.427480      6.591026      9.182699
  C      -6.889276      6.781339      6.416828
  C      -5.879335      2.433119      5.924491
  N      -6.840803      3.103565      6.524057
  C      -7.923586      3.470580      5.724228
  O      -7.847396      3.554860      4.499147
  C      -9.163243      3.890832      6.461791
  C      -9.365668      3.588823      7.809532
  C     -10.514622      4.041565      8.440206
  C     -11.460995      4.810609      7.746474
  C     -11.249229      5.100331      6.412297
  Br    -12.521968      6.180582      5.474481
  C     -10.125935      4.638974      5.761276
  H      -2.016070     -1.027238      5.451940
  H      -4.739363     -2.182160      1.955390
  H      -4.944188     -4.648675      2.292329
  H      -4.814330     -5.612585      4.585453
  H      -4.274268     -1.673649      6.223205
  H      -5.558372      4.211008      3.998732
  H      -8.623625      7.990626      3.829485
  H     -10.225728      8.579946      5.667953
  H      -9.713113      7.962556      7.965510
  H      -5.962693      6.265021      6.632216
  H      -6.046775      1.916996      4.952083
  H      -8.605920      3.020171      8.351171
  H     -10.676077      3.812025      9.487268
  H     -12.347811      5.187693      8.237525
  H      -9.949710      4.875643      4.730971
  N      -1.669976      2.638798      3.520626
  H      -0.798908      2.113800      3.455927
  H      -1.805579      3.163819      2.652795
74
Coordinates from ORCA-job orca E -13784.057154459060
  N      -1.842563      1.090816      5.807564
  Mo     -3.091459      2.474930      4.894721
  N      -4.626402      2.344715      6.376988
  C      -4.360634      3.089532      7.609982
  C      -2.872584      3.059287      7.870929
  N      -2.126207      3.460263      6.623756
  C      -0.710330      2.965480      6.684271
  C      -0.695187      1.427107      6.608040
  C      -2.188568      4.964257      6.424015
  C      -2.539921      5.298926      4.979689
  N      -3.617342      4.382960      4.576878
  H       0.244244      1.086555      6.149183
  H      -0.764842      0.961859      7.603062
  H      -0.186125      3.398004      5.824488
  H      -0.238827      3.332158      7.609841
  H      -2.881536      6.341834      4.903948
  H      -1.680346      5.147123      4.309934
  H      -2.980480      5.341061      7.082429
  H      -1.235829      5.412162      6.737439
  H      -4.904169      2.653868      8.463409
  H      -4.737555      4.119768      7.502964
  H      -2.563952      2.040490      8.132500
  H      -2.575452      3.733702      8.689275
  C      -2.377440     -0.003703      5.307371
  N      -3.452614      0.373608      4.597366
  C      -4.360937     -0.370900      3.849307
  O      -5.061260      0.203633      3.031511
  C      -4.426807     -1.832732      4.106087
  C      -4.651173     -2.694020      3.021158
  C      -4.740910     -4.062448      3.235847
  C      -4.632533     -4.585175      4.524316
  C      -4.433854     -3.715133      5.597370
  Br     -4.317819     -4.404446      7.364085
  C      -4.323980     -2.344186      5.405940
  C      -4.874587      4.894964      4.329263
  N      -5.125528      6.150185      4.445852
  C      -6.416876      6.638950      4.122618
  O      -6.796818      6.685582      2.968823
  C      -7.238922      7.104292      5.300279
  C      -8.452651      7.816232      5.088654
  C      -9.269989      8.169026      6.180534
  C      -8.911996      7.792179      7.493871
  C      -7.708200      7.079024      7.693657
  Br     -7.228030      6.550563      9.476740
  C      -6.860039      6.741904      6.618517
  C      -5.894167      2.392161      5.910819
  N      -6.852055      3.071364      6.473760
  C      -7.902224      3.429095      5.611552
  O      -7.772450      3.499243      4.367211
  C      -9.141679      3.894522      6.283905
  C      -9.415233      3.624832      7.654218
  C     -10.569422      4.117000      8.232932
  C     -11.451149      4.891750      7.468287
  C     -11.160971      5.155792      6.103634
  Br    -12.336791      6.251171      5.062750
  C     -10.030570      4.655529      5.500865
  H      -2.001893     -1.028692      5.430935
  H      -4.750606     -2.277880      2.021093
  H      -4.903386     -4.738526      2.394573
  H      -4.711309     -5.655512      4.693667
  H      -4.211324     -1.682155      6.265478
  H      -5.642162      4.156565      4.040750
  H      -8.739559      8.076137      4.056848
  H     -10.214354      8.723096      6.021586
  H      -9.562703      8.044553      8.343619
  H      -5.926169      6.180235      6.787882
  H      -6.052509      1.867429      4.950591
  H      -8.705763      3.050336      8.253872
  H     -10.787824      3.914102      9.298397
  H     -12.343183      5.299505      7.921770
  H      -9.788876      4.878335      4.441709
  N      -1.746561      2.617618      3.479053
  H      -0.870820      2.103114      3.398821
  H      -1.908703      3.131893      2.611981
74
Coordinates from ORCA-job orca E -13784.056875254728
  N      -1.837636      1.106728      5.822445
  Mo     -3.079347      2.489410      4.912214
  N      -4.600165      2.376402      6.390680
  C      -4.325833      3.120193      7.621205
  C      -2.840716      3.082473      7.878771
  N      -2.100033      3.476483      6.632615
  C      -0.691027      2.977797      6.689679
  C      -0.687005      1.441444      6.616918
  C      -2.154719      4.977213      6.433686
  C      -2.513593      5.307349      4.993694
  N      -3.594154      4.393511      4.595729
  H       0.246087      1.094719      6.158532
  H      -0.755883      0.982735      7.611243
  H      -0.168223      3.404795      5.830562
  H      -0.214259      3.344791      7.611547
  H      -2.849520      6.348005      4.917466
  H      -1.660691      5.150905      4.324627
  H      -2.938243      5.356979      7.092966
  H      -1.199577      5.420866      6.742815
  H      -4.868286      2.690525      8.473864
  H      -4.691885      4.154009      7.518179
  H      -2.537534      2.066705      8.139212
  H      -2.536184      3.756171      8.694357
  C      -2.379713      0.013939      5.326955
  N      -3.452873      0.393649      4.618280
  C      -4.370471     -0.337910      3.867417
  O      -5.058999      0.257627      3.048896
  C      -4.463031     -1.802726      4.110743
  C      -4.696691     -2.648669      3.014974
  C      -4.818806     -4.023356      3.214500
  C      -4.733302     -4.566560      4.498598
  C      -4.524307     -3.711419      5.582180
  Br     -4.440571     -4.429542      7.343359
  C      -4.381658     -2.334482      5.405625
  C      -4.856116      4.901610      4.353839
  N      -5.116446      6.145996      4.475830
  C      -6.399568      6.644610      4.136476
  O      -6.743152      6.733601      2.971281
  C      -7.231477      7.092416      5.272868
  C      -8.402182      7.819130      4.993734
  C      -9.219681      8.174452      6.020647
  C      -8.906240      7.780204      7.347742
  C      -7.745298      7.048957      7.617322
  Br     -7.323826      6.497812      9.409897
  C      -6.899127      6.709141      6.604667
  C      -5.862224      2.429803      5.925480
  N      -6.810083      3.101873      6.499088
  C      -7.860706      3.466783      5.647086
  O      -7.739426      3.557769      4.433748
  C      -9.107176      3.885729      6.317492
  C      -9.361032      3.588843      7.644031
  C     -10.556269      4.013767      8.241647
  C     -11.493502      4.753757      7.536824
  C     -11.214257      5.053572      6.210468
  Br    -12.465075      6.110966      5.255776
  C     -10.035693      4.621886      5.583459
  H      -2.009108     -1.008655      5.448596
  H      -4.779766     -2.216939      2.018651
  H      -4.989558     -4.687348      2.365173
  H      -4.838434     -5.642084      4.656773
  H      -4.263736     -1.684706      6.273268
  H      -5.615141      4.159196      4.057547
  H      -8.649126      8.093784      3.953709
  H     -10.129173      8.741013      5.809740
  H      -9.559157      8.034461      8.148559
  H      -5.997084      6.136851      6.823842
  H      -6.027239      1.911951      4.971269
  H      -8.617742      3.034045      8.204528
  H     -10.761420      3.781164      9.275983
  H     -12.424311      5.105984      8.009833
  H      -9.802785      4.871879      4.549428
  N      -1.739898      2.625282      3.484659
  H      -0.865439      2.100388      3.406684
  H      -1.896928      3.137169      2.614852
74
Coordinates from ORCA-job orca E -13784.059063459372
  N      -1.829097      1.098115      5.876398
  Mo     -3.022978      2.508752      4.917865
  N      -4.603499      2.413409      6.352883
  C      -4.367151      3.148993      7.598763
  C      -2.886176      3.088401      7.904495
  N      -2.090999      3.474093      6.681923
  C      -0.683402      2.945778      6.790143
  C      -0.697629      1.407014      6.717264
  C      -2.116244      4.977291      6.476451
  C      -2.414001      5.316444      5.017940
  N      -3.499714      4.427504      4.578669
  H       0.255433      1.044237      6.288727
  H      -0.811690      0.942376      7.712747
  H      -0.117130      3.365119      5.945354
  H      -0.235413      3.300846      7.729746
  H      -2.730396      6.367351      4.926372
  H      -1.530976      5.140925      4.377626
  H      -2.923122      5.375608      7.109982
  H      -1.161663      5.406239      6.817899
  H      -4.942959      2.718501      8.435388
  H      -4.726830      4.190020      7.485590
  H      -2.605239      2.061960      8.174056
  H      -2.603867      3.753164      8.732958
  C      -2.369254      0.015096      5.360020
  N      -3.418173      0.417917      4.610742
  C      -4.328289     -0.290556      3.822894
  O      -4.980311      0.333211      2.977513
  C      -4.465891     -1.763707      4.052294
  C      -4.680842     -2.589767      2.939680
  C      -4.842182     -3.969800      3.121791
  C      -4.814752     -4.537737      4.406202
  C      -4.624801     -3.702080      5.506590
  Br     -4.618740     -4.451926      7.264747
  C      -4.443797     -2.320243      5.347885
  C      -4.739707      4.958807      4.290972
  N      -5.009659      6.210231      4.394779
  C      -6.268199      6.670479      3.984122
  O      -6.549386      6.751312      2.780992
  C      -7.181313      7.079950      5.082266
  C      -8.359451      7.724698      4.766883
  C      -9.282503      8.014406      5.773982
  C      -9.045374      7.656091      7.088955
  C      -7.862454      7.018254      7.382008
  Br     -7.529519      6.488053      9.178957
  C      -6.920661      6.737170      6.399336
  C      -5.859957      2.477463      5.878504
  N      -6.822653      3.142722      6.484417
  C      -7.918763      3.510115      5.701139
  O      -7.856062      3.608364      4.468637
  C      -9.145038      3.904212      6.471310
  C      -9.296387      3.584822      7.821718
  C     -10.451425      3.994198      8.517840
  C     -11.447918      4.741328      7.877801
  C     -11.283733      5.052952      6.534105
  Br    -12.630434      6.099380      5.665287
  C     -10.151926      4.635666      5.815488
  H      -2.014937     -1.017946      5.494401
  H      -4.718142     -2.139273      1.943045
  H      -4.997713     -4.617551      2.258972
  H      -4.949394     -5.616193      4.549434
  H      -4.341116     -1.684362      6.226390
  H      -5.497444      4.230485      3.969549
  H      -8.550528      7.968103      3.734613
  H     -10.208704      8.505165      5.538508
  H      -9.784182      7.856244      7.878035
  H      -6.007052      6.228590      6.645284
  H      -6.030602      1.964352      4.913288
  H      -8.502958      3.029757      8.326472
  H     -10.573570      3.745510      9.570670
  H     -12.340681      5.083936      8.420862
  H     -10.019126      4.888167      4.775037
  N      -1.634244      2.626887      3.525172
  H      -0.759084      2.085409      3.474687
  H      -1.759672      3.146368      2.643516
74
Coordinates from ORCA-job orca E -13784.058599348904
  N      -1.862839      1.082747      5.821251
  Mo     -3.094337      2.472406      4.902912
  N      -4.631628      2.350073      6.363744
  C      -4.370579      3.088912      7.602616
  C      -2.884747      3.049886      7.871992
  N      -2.126294      3.451262      6.634315
  C      -0.715075      2.946173      6.703974
  C      -0.714599      1.408769      6.625982
  C      -2.167812      4.955164      6.441102
  C      -2.507582      5.292404      4.996368
  N      -3.592560      4.387902      4.586143
  H       0.224089      1.058360      6.171057
  H      -0.793061      0.943536      7.620384
  H      -0.181202      3.376196      5.847833
  H      -0.245354      3.307645      7.630659
  H      -2.835837      6.338898      4.916493
  H      -1.643719      5.129004      4.333264
  H      -2.958925      5.341388      7.095904
  H      -1.211374      5.391464      6.761716
  H      -4.919213      2.653837      8.452366
  H      -4.742477      4.122113      7.500543
  H      -2.585071      2.026898      8.129616
  H      -2.590196      3.717696      8.695813
  C      -2.405106     -0.007846      5.317845
  N      -3.475712      0.373245      4.602257
  C      -4.381996     -0.367858      3.850844
  O      -5.084989      0.202079      3.031803
  C      -4.433895     -1.824606      4.096710
  C      -4.648394     -2.677849      3.005957
  C      -4.712671     -4.038026      3.209665
  C      -4.588818     -4.561354      4.494107
  C      -4.402518     -3.700185      5.573567
  Br     -4.265527     -4.390175      7.332962
  C      -4.318894     -2.337553      5.393317
  C      -4.844270      4.916985      4.342420
  N      -5.092212      6.175826      4.471227
  C      -6.368944      6.665274      4.113760
  O      -6.702196      6.759468      2.929440
  C      -7.223935      7.101533      5.263331
  C      -8.412040      7.818501      5.020393
  C      -9.255160      8.161201      6.087987
  C      -8.940048      7.773436      7.384149
  C      -7.763469      7.052208      7.609886
  Br     -7.325595      6.497219      9.377860
  C      -6.893074      6.723321      6.566825
  C      -5.902419      2.403672      5.897923
  N      -6.867688      3.080558      6.480679
  C      -7.934482      3.454785      5.649350
  O      -7.816458      3.550647      4.392549
  C      -9.162941      3.911345      6.345951
  C      -9.393944      3.638766      7.710998
  C     -10.535419      4.115076      8.301864
  C     -11.448516      4.875202      7.553835
  C     -11.200279      5.143984      6.199458
  Br    -12.413124      6.218768      5.180227
  C     -10.084402      4.664494      5.587313
  H      -2.037624     -1.035972      5.436693
  H      -4.757811     -2.261094      2.009298
  H      -4.865813     -4.707817      2.363845
  H      -4.645653     -5.624168      4.653958
  H      -4.213006     -1.681426      6.257105
  H      -5.613094      4.192034      4.032045
  H      -8.662162      8.096100      3.995032
  H     -10.177332      8.722726      5.901238
  H      -9.605370      8.022850      8.209767
  H      -5.977333      6.157614      6.759794
  H      -6.061622      1.883336      4.931153
  H      -8.660600      3.075782      8.293158
  H     -10.721204      3.911544      9.359308
  H     -12.330229      5.265961      8.013760
  H      -9.879250      4.889773      4.539418
  N      -1.760383      2.597398      3.473755
  H      -0.891705      2.076270      3.387790
  H      -1.923727      3.111089      2.607408
74
Coordinates from ORCA-job orca E -13784.056210896590
  N      -1.832416      1.102123      5.821111
  Mo     -3.063157      2.490890      4.894725
  N      -4.609176      2.392354      6.360191
  C      -4.341082      3.137011      7.590563
  C      -2.854238      3.091918      7.861642
  N      -2.093667      3.480692      6.619045
  C      -0.684541      2.971924      6.689608
  C      -0.684442      1.431328      6.622634
  C      -2.136479      4.985652      6.411528
  C      -2.480938      5.313589      4.963121
  N      -3.565810      4.405153      4.566992
  H       0.252953      1.077022      6.168999
  H      -0.763274      0.972519      7.620802
  H      -0.151375      3.395079      5.830069
  H      -0.214530      3.339628      7.615295
  H      -2.809258      6.359369      4.877170
  H      -1.622879      5.144773      4.297301
  H      -2.923795      5.376462      7.065345
  H      -1.179331      5.422763      6.724929
  H      -4.896428      2.711805      8.441233
  H      -4.702089      4.171605      7.479702
  H      -2.558301      2.071466      8.130731
  H      -2.557379      3.768286      8.678850
  C      -2.375845      0.005796      5.328363
  N      -3.445141      0.386747      4.613261
  C      -4.358125     -0.350183      3.863924
  O      -5.046139      0.234572      3.041320
  C      -4.449452     -1.814780      4.120038
  C      -4.679774     -2.671936      3.032568
  C      -4.806390     -4.046158      3.245515
  C      -4.728499     -4.578079      4.534445
  C      -4.522035     -3.711163      5.609397
  Br     -4.451175     -4.414602      7.377896
  C      -4.374824     -2.334405      5.419684
  C      -4.825839      4.920599      4.336552
  N      -5.079108      6.173875      4.457555
  C      -6.375829      6.657001      4.140134
  O      -6.741890      6.718364      3.008301
  C      -7.212615      7.106639      5.305566
  C      -8.440311      7.805452      5.092672
  C      -9.265791      8.147727      6.182032
  C      -8.901692      7.774326      7.491007
  C      -7.685596      7.075038      7.690348
  Br     -7.192876      6.557626      9.461783
  C      -6.829555      6.747377      6.617713
  C      -5.871731      2.439857      5.888569
  N      -6.819668      3.112038      6.453790
  C      -7.869881      3.466274      5.596633
  O      -7.742976      3.531982      4.386273
  C      -9.132099      3.889543      6.268363
  C      -9.417955      3.601858      7.618502
  C     -10.628418      4.026237      8.207836
  C     -11.548554      4.758944      7.475023
  C     -11.237611      5.048780      6.130492
  Br    -12.461355      6.096849      5.138263
  C     -10.050053      4.613542      5.513961
  H      -2.008396     -1.024546      5.451428
  H      -4.758743     -2.248940      2.032494
  H      -4.975745     -4.719365      2.402702
  H      -4.838542     -5.653811      4.703015
  H      -4.260873     -1.674925      6.280705
  H      -5.591201      4.180966      4.047810
  H      -8.731023      8.065256      4.066737
  H     -10.218987      8.691612      6.021510
  H      -9.556475      8.018445      8.337462
  H      -5.886399      6.198231      6.787835
  H      -6.035826      1.925390      4.930577
  H      -8.684703      3.055019      8.196784
  H     -10.861552      3.801020      9.258071
  H     -12.489085      5.111959      7.939731
  H      -9.796571      4.851827      4.469690
  N      -1.734140      2.602658      3.452752
  H      -0.863563      2.077351      3.365642
  H      -1.901188      3.109572      2.582714
74
Coordinates from ORCA-job orca E -13784.059973266811
  N      -1.835212      1.111824      5.882794
  Mo     -3.036951      2.502589      4.917324
  N      -4.615647      2.415303      6.336731
  C      -4.385293      3.156978      7.579453
  C      -2.908169      3.105899      7.894701
  N      -2.112619      3.489032      6.674689
  C      -0.705058      2.972875      6.786807
  C      -0.706568      1.436745      6.720060
  C      -2.145171      4.989347      6.463305
  C      -2.444835      5.314637      5.002970
  N      -3.524243      4.416200      4.570712
  H       0.244226      1.081182      6.293418
  H      -0.813548      0.979355      7.715342
  H      -0.144576      3.391467      5.942901
  H      -0.258935      3.337498      7.725208
  H      -2.765763      6.361195      4.903193
  H      -1.564229      5.137906      4.366113
  H      -2.951772      5.386435      7.092479
  H      -1.194164      5.423430      6.803918
  H      -4.963621      2.731071      8.414510
  H      -4.744105      4.194534      7.460100
  H      -2.622750      2.086477      8.171777
  H      -2.634376      3.776969      8.721028
  C      -2.365916      0.022683      5.373889
  N      -3.415680      0.409824      4.625257
  C      -4.319043     -0.305649      3.840613
  O      -4.971607      0.315139      2.997140
  C      -4.454676     -1.779236      4.069271
  C      -4.668924     -2.605386      2.955471
  C      -4.834944     -3.989374      3.136215
  C      -4.811324     -4.559598      4.419539
  C      -4.620255     -3.723782      5.520875
  Br     -4.619578     -4.477345      7.278571
  C      -4.434686     -2.337956      5.363330
  C      -4.773055      4.938569      4.298661
  N      -5.041761      6.182602      4.417231
  C      -6.301606      6.671696      4.026254
  O      -6.587290      6.786003      2.832300
  C      -7.191363      7.079399      5.135942
  C      -8.359002      7.758161      4.817131
  C      -9.239917      8.069591      5.816663
  C      -8.983680      7.690254      7.150570
  C      -7.814745      7.015230      7.453382
  Br     -7.456698      6.481463      9.256520
  C      -6.911775      6.713687      6.471858
  C      -5.867917      2.467677      5.855758
  N      -6.823395      3.119966      6.457942
  C      -7.911181      3.490643      5.663909
  O      -7.850508      3.591725      4.448111
  C      -9.129798      3.881132      6.421446
  C      -9.281119      3.553372      7.764726
  C     -10.425665      3.968973      8.456352
  C     -11.411780      4.731077      7.821147
  C     -11.250208      5.048594      6.482771
  Br    -12.585957      6.118973      5.624228
  C     -10.125562      4.623259      5.764463
  H      -2.003025     -1.002184      5.507218
  H      -4.704734     -2.153322      1.959312
  H      -4.991478     -4.636907      2.272459
  H      -4.950674     -5.642037      4.562128
  H      -4.333160     -1.702699      6.242795
  H      -5.528106      4.206253      3.977622
  H      -8.562316      8.017298      3.776608
  H     -10.154240      8.589801      5.576847
  H      -9.690844      7.908173      7.936397
  H      -6.006337      6.182389      6.719686
  H      -6.029141      1.959592      4.889779
  H      -8.494304      2.987633      8.268897
  H     -10.546590      3.712385      9.504841
  H     -12.297527      5.081009      8.364174
  H      -9.990790      4.884593      4.721581
  N      -1.670799      2.613825      3.503291
  H      -0.794822      2.077935      3.445036
  H      -1.810564      3.122817      2.621285
74
Coordinates from ORCA-job orca E -13784.058496966119
  N      -1.856229      1.088263      5.847291
  Mo     -3.062208      2.488707      4.907760
  N      -4.619469      2.402670      6.349020
  C      -4.362662      3.140810      7.589138
  C      -2.879464      3.082394      7.873697
  N      -2.101169      3.467237      6.643070
  C      -0.696355      2.943615      6.730476
  C      -0.712693      1.404598      6.662429
  C      -2.122393      4.970441      6.437207
  C      -2.445455      5.301224      4.986951
  N      -3.538671      4.408567      4.574212
  H       0.227597      1.041340      6.218317
  H      -0.808065      0.944667      7.658549
  H      -0.146315      3.361937      5.876935
  H      -0.233486      3.304489      7.659581
  H      -2.758737      6.351288      4.896206
  H      -1.578058      5.121066      4.332952
  H      -2.913211      5.371984      7.083381
  H      -1.162500      5.397534      6.760296
  H      -4.926604      2.714872      8.433242
  H      -4.720886      4.180897      7.481347
  H      -2.595465      2.056937      8.140276
  H      -2.586692      3.751469      8.697178
  C      -2.406035     -0.001323      5.347132
  N      -3.468279      0.389240      4.620762
  C      -4.383133     -0.338532      3.861870
  O      -5.074217      0.252388      3.039938
  C      -4.465448     -1.801139      4.098587
  C      -4.692646     -2.643316      2.999250
  C      -4.787028     -4.009890      3.190775
  C      -4.680982     -4.549742      4.471552
  C      -4.482622     -3.699375      5.559699
  Br     -4.370661     -4.412026      7.314114
  C      -4.369470     -2.330707      5.391683
  C      -4.787634      4.943482      4.336379
  N      -5.034029      6.199085      4.465266
  C      -6.305777      6.692542      4.101381
  O      -6.623333      6.807903      2.906242
  C      -7.176127      7.109607      5.229798
  C      -8.370951      7.784044      4.967367
  C      -9.235525      8.108880      6.002239
  C      -8.931649      7.749796      7.292357
  C      -7.743001      7.071845      7.536994
  Br     -7.319533      6.545907      9.300497
  C      -6.854742      6.758264      6.524638
  C      -5.886860      2.456931      5.882821
  N      -6.851764      3.124547      6.474263
  C      -7.918037      3.505324      5.646800
  O      -7.780277      3.657436      4.376491
  C      -9.166499      3.905811      6.368131
  C      -9.384465      3.603192      7.725008
  C     -10.570697      4.005528      8.358439
  C     -11.538748      4.724748      7.655389
  C     -11.297058      5.032051      6.302896
  Br    -12.585020      6.056861      5.343129
  C     -10.131157      4.626819      5.645727
  H      -2.049790     -1.034044      5.472417
  H      -4.788585     -2.213913      2.005502
  H      -4.950127     -4.670570      2.338231
  H      -4.760849     -5.617021      4.621821
  H      -4.255402     -1.683121      6.261949
  H      -5.559037      4.221368      4.025882
  H      -8.610232      8.039159      3.949286
  H     -10.167445      8.633056      5.802427
  H      -9.616751      7.986041      8.097358
  H      -5.931178      6.225704      6.731583
  H      -6.049970      1.945369      4.915747
  H      -8.613829      3.069151      8.276944
  H     -10.746315      3.774375      9.412286
  H     -12.461278      5.053403      8.152165
  H      -9.935824      4.875750      4.597463
  N      -1.725072      2.585713      3.474510
  H      -0.858449      2.047610      3.394470
  H      -1.880715      3.095655      2.599857
74
Coordinates from ORCA-job orca E -13784.055933588017
  N      -1.856303      1.091229      5.828101
  Mo     -3.068003      2.486604      4.891084
  N      -4.618830      2.405282      6.337761
  C      -4.353759      3.147388      7.573723
  C      -2.869723      3.089968      7.852959
  N      -2.096296      3.471978      6.617669
  C      -0.692046      2.950326      6.699160
  C      -0.708785      1.410789      6.634712
  C      -2.117506      4.975759      6.409545
  C      -2.447477      5.302162      4.960300
  N      -3.543272      4.407936      4.556975
  H       0.228098      1.046132      6.186035
  H      -0.798340      0.953404      7.632749
  H      -0.147495      3.367530      5.842124
  H      -0.224197      3.313730      7.625256
  H      -2.759996      6.352507      4.867419
  H      -1.583991      5.118243      4.302520
  H      -2.904243      5.379555      7.058485
  H      -1.155926      5.402333      6.727069
  H      -4.915311      2.725035      8.421594
  H      -4.709750      4.185975      7.464034
  H      -2.585004      2.064766      8.122809
  H      -2.574255      3.762807      8.673393
  C      -2.408189     -0.002380      5.334857
  N      -3.473919      0.382926      4.613930
  C      -4.386166     -0.353980      3.865549
  O      -5.082045      0.219551      3.042679
  C      -4.456292     -1.811832      4.118537
  C      -4.676533     -2.668331      3.030874
  C      -4.764170     -4.030269      3.240743
  C      -4.658830     -4.552683      4.528215
  C      -4.466368     -3.687534      5.604203
  Br     -4.356769     -4.377094      7.368743
  C      -4.358826     -2.322954      5.417811
  C      -4.795183      4.945355      4.331088
  N      -5.040054      6.202728      4.472422
  C      -6.317847      6.699290      4.124836
  O      -6.638421      6.827022      2.944087
  C      -7.200519      7.085329      5.291978
  C      -8.418746      7.768647      5.071502
  C      -9.301272      8.043799      6.170088
  C      -8.992395      7.625853      7.474466
  C      -7.782624      6.944326      7.676497
  Br     -7.355433      6.347488      9.455236
  C      -6.873149      6.681997      6.600312
  C      -5.890583      2.454602      5.872563
  N      -6.852795      3.128022      6.454679
  C      -7.927887      3.485987      5.633822
  O      -7.824271      3.559987      4.403238
  C      -9.158812      3.935812      6.316197
  C      -9.380125      3.693401      7.659556
  C     -10.538336      4.150528      8.237337
  C     -11.475040      4.869177      7.495173
  C     -11.230336      5.112380      6.160319
  Br    -12.471755      6.134904      5.149297
  C     -10.100145      4.647278      5.562199
  H      -2.049782     -1.036142      5.458436
  H      -4.773148     -2.252085      2.031905
  H      -4.922500     -4.703016      2.397458
  H      -4.735226     -5.617613      4.693285
  H      -4.250622     -1.663434      6.279043
  H      -5.569503      4.224544      4.023589
  H      -8.667221      8.067788      4.042866
  H     -10.250516      8.573492      6.002991
  H      -9.688448      7.821329      8.321929
  H      -5.934770      6.143300      6.776039
  H      -6.053456      1.938240      4.910627
  H      -8.631161      3.161133      8.239007
  H     -10.722478      3.964856      9.280980
  H     -12.373235      5.243560      7.948117
  H      -9.900759      4.846687      4.528331
  N      -1.749628      2.574386      3.441852
  H      -0.887434      2.040118      3.351010
  H      -1.917319      3.078960      2.571054
74
Coordinates from ORCA-job orca E -13784.058488463224
  N      -1.847089      1.110315      5.881241
  Mo     -3.049111      2.492532      4.910118
  N      -4.631561      2.415861      6.319804
  C      -4.399630      3.161949      7.558861
  C      -2.922780      3.113139      7.877849
  N      -2.124988      3.491986      6.658302
  C      -0.718324      2.978410      6.772951
  C      -0.718099      1.441754      6.714832
  C      -2.154694      4.991804      6.440279
  C      -2.455333      5.307543      4.978078
  N      -3.535194      4.407019      4.555179
  H       0.232040      1.084219      6.289391
  H      -0.824038      0.990406      7.713261
  H      -0.159588      3.393677      5.927513
  H      -0.272307      3.349958      7.709883
  H      -2.774153      6.353955      4.870923
  H      -1.576698      5.124956      4.341182
  H      -2.958406      5.393673      7.068646
  H      -1.202576      5.424796      6.777879
  H      -4.979495      2.739502      8.394498
  H      -4.756195      4.196960      7.436308
  H      -2.637966      2.095347      8.159979
  H      -2.650506      3.789037      8.701367
  C      -2.377376      0.015818      5.381207
  N      -3.428456      0.395048      4.634613
  C      -4.328452     -0.329288      3.857747
  O      -4.988829      0.280193      3.018627
  C      -4.443819     -1.800397      4.086816
  C      -4.651328     -2.627852      2.974522
  C      -4.792985     -4.010607      3.154873
  C      -4.752525     -4.578216      4.436795
  C      -4.569755     -3.741225      5.536929
  Br     -4.547573     -4.491754      7.293145
  C      -4.408281     -2.356219      5.379426
  C      -4.787476      4.933400      4.298534
  N      -5.044779      6.185361      4.417902
  C      -6.308694      6.683069      4.048068
  O      -6.611338      6.783238      2.905475
  C      -7.183099      7.100622      5.168511
  C      -8.371370      7.789892      4.880136
  C      -9.236564      8.103592      5.913418
  C      -8.944431      7.714968      7.247669
  C      -7.761468      7.029609      7.521829
  Br     -7.367748      6.489254      9.318598
  C      -6.870346      6.727151      6.506267
  C      -5.886272      2.457980      5.838919
  N      -6.835283      3.111062      6.437826
  C      -7.920405      3.482902      5.642929
  O      -7.860285      3.577746      4.446527
  C      -9.137595      3.885261      6.389837
  C      -9.314955      3.562507      7.751858
  C     -10.464987      3.981404      8.420905
  C     -11.432375      4.743065      7.753993
  C     -11.237897      5.061033      6.399434
  Br    -12.538603      6.140012      5.500665
  C     -10.114854      4.627242      5.704973
  H      -2.012127     -1.009036      5.515838
  H      -4.699665     -2.177900      1.979270
  H      -4.943352     -4.659390      2.292136
  H      -4.872488     -5.660642      4.578912
  H      -4.312015     -1.720312      6.257975
  H      -5.546961      4.202639      3.984294
  H      -8.602623      8.059491      3.839742
  H     -10.162926      8.633488      5.697254
  H      -9.632850      7.937447      8.051659
  H      -5.953862      6.187653      6.731640
  H      -6.044758      1.949059      4.873669
  H      -8.540654      2.998216      8.277770
  H     -10.612735      3.729334      9.482819
  H     -12.321095      5.095641      8.278957
  H      -9.955705      4.883792      4.650924
  N      -1.700368      2.588264      3.478773
  H      -0.829126      2.055090      3.410091
  H      -1.853246      3.089368      2.598004
74
Coordinates from ORCA-job orca E -13784.059734360260
  N      -1.844834      1.109584      5.874335
  Mo     -3.041384      2.502208      4.912930
  N      -4.610193      2.433523      6.336156
  C      -4.368606      3.180066      7.573710
  C      -2.889108      3.122275      7.876087
  N      -2.097147      3.496647      6.650684
  C      -0.693477      2.971821      6.755341
  C      -0.707731      1.432023      6.697961
  C      -2.116274      4.998273      6.432760
  C      -2.425955      5.316520      4.974845
  N      -3.515263      4.421308      4.559816
  H       0.236056      1.065958      6.264076
  H      -0.811260      0.979293      7.696498
  H      -0.135329      3.383247      5.904236
  H      -0.239273      3.339951      7.687549
  H      -2.737197      6.365962      4.871213
  H      -1.553613      5.129217      4.330533
  H      -2.912646      5.405871      7.068030
  H      -1.159544      5.427821      6.760860
  H      -4.943531      2.761041      8.413730
  H      -4.724576      4.219279      7.454172
  H      -2.608891      2.100365      8.154343
  H      -2.607436      3.797687      8.697947
  C      -2.388130      0.015222      5.379048
  N      -3.443650      0.399937      4.640530
  C      -4.357260     -0.322957      3.871689
  O      -5.030834      0.288512      3.041590
  C      -4.475055     -1.795066      4.100275
  C      -4.704314     -2.624808      2.989914
  C      -4.844241     -4.007301      3.169930
  C      -4.780924     -4.571633      4.450361
  C      -4.578126     -3.732981      5.549413
  Br     -4.525832     -4.477522      7.302097
  C      -4.419122     -2.348488      5.392308
  C      -4.766507      4.948707      4.318158
  N      -5.022339      6.193681      4.454515
  C      -6.291429      6.693527      4.090815
  O      -6.583646      6.847601      2.884443
  C      -7.176830      7.087674      5.225022
  C      -8.370295      7.750000      4.942230
  C      -9.238029      8.064614      5.953887
  C      -8.942540      7.708782      7.261989
  C      -7.752826      7.041103      7.528598
  Br     -7.344750      6.518316      9.308976
  C      -6.864250      6.734382      6.537404
  C      -5.868977      2.479090      5.860548
  N      -6.825970      3.137828      6.446075
  C      -7.895550      3.512952      5.625862
  O      -7.775062      3.656064      4.375855
  C      -9.137921      3.898304      6.358678
  C      -9.320628      3.597618      7.714710
  C     -10.507437      3.982244      8.378510
  C     -11.508870      4.679222      7.707485
  C     -11.307591      4.983715      6.356198
  Br    -12.647843      5.981361      5.442885
  C     -10.134159      4.597747      5.663907
  H      -2.030002     -1.014151      5.512151
  H      -4.769738     -2.178030      1.996570
  H      -5.011019     -4.657164      2.308305
  H      -4.898306     -5.651431      4.591555
  H      -4.305930     -1.711266      6.270403
  H      -5.532292      4.222666      4.002998
  H      -8.596491      8.002985      3.915209
  H     -10.170418      8.578594      5.739338
  H      -9.635573      7.937699      8.059852
  H      -5.939129      6.212388      6.758518
  H      -6.029882      1.966264      4.898692
  H      -8.524498      3.080236      8.244227
  H     -10.649180      3.752578      9.430350
  H     -12.430582      4.994956      8.225282
  H      -9.968642      4.846664      4.612888
  N      -1.705426      2.579296      3.475385
  H      -0.836388      2.036308      3.400661
  H      -1.861797      3.080891      2.592920
74
Coordinates from ORCA-job orca E -13784.060544483249
  N      -1.864351      1.085781      5.845893
  Mo     -3.059468      2.486285      4.894795
  N      -4.628836      2.418327      6.317725
  C      -4.373746      3.149701      7.562944
  C      -2.893140      3.084738      7.859676
  N      -2.103012      3.464934      6.634958
  C      -0.701153      2.936000      6.733460
  C      -0.723645      1.398140      6.666936
  C      -2.115070      4.967706      6.424487
  C      -2.425399      5.294270      4.969281
  N      -3.525096      4.409981      4.554545
  H       0.217631      1.031002      6.228242
  H      -0.826131      0.939457      7.662842
  H      -0.144167      3.351285      5.883028
  H      -0.242054      3.295186      7.664568
  H      -2.728103      6.347382      4.869752
  H      -1.553989      5.100788      4.322513
  H      -2.907565      5.377469      7.064328
  H      -1.153744      5.388881      6.751855
  H      -4.948156      2.725225      8.401683
  H      -4.724321      4.191311      7.454668
  H      -2.615567      2.057597      8.131408
  H      -2.605749      3.753353      8.685493
  C      -2.414708     -0.003307      5.346310
  N      -3.472489      0.386869      4.613929
  C      -4.377593     -0.343525      3.853454
  O      -5.066133      0.232854      3.023857
  C      -4.445869     -1.800609      4.099816
  C      -4.647857     -2.649535      3.005440
  C      -4.732708     -4.009770      3.209077
  C      -4.643469     -4.538550      4.496396
  C      -4.468464     -3.680741      5.578485
  Br     -4.382744     -4.379465      7.343326
  C      -4.362924     -2.317963      5.398570
  C      -4.771491      4.954200      4.325570
  N      -5.012110      6.213880      4.459039
  C      -6.282473      6.714323      4.096272
  O      -6.602289      6.841281      2.902938
  C      -7.162636      7.113901      5.224607
  C      -8.358293      7.798274      4.966954
  C      -9.243133      8.092189      6.021808
  C      -8.958686      7.693576      7.317487
  C      -7.766619      7.011511      7.552361
  Br     -7.364062      6.433358      9.329085
  C      -6.855297      6.731757      6.519644
  C      -5.902269      2.471697      5.857632
  N      -6.870420      3.131810      6.463194
  C      -7.953366      3.508167      5.658581
  O      -7.863947      3.598335      4.416304
  C      -9.198045      3.911366      6.386778
  C      -9.415292      3.596681      7.749762
  C     -10.574816      4.018515      8.376143
  C     -11.512218      4.776998      7.659037
  C     -11.279669      5.087376      6.307421
  Br    -12.530832      6.156358      5.332862
  C     -10.151002      4.652840      5.662610
  H      -2.059689     -1.036486      5.471094
  H      -4.732230     -2.228339      2.006646
  H      -4.877106     -4.676639      2.360789
  H      -4.719112     -5.602033      4.656714
  H      -4.268882     -1.664336      6.264229
  H      -5.547493      4.238754      4.009927
  H      -8.588069      8.082118      3.943858
  H     -10.178150      8.622933      5.826290
  H      -9.658935      7.903372      8.136578
  H      -5.930911      6.191167      6.723580
  H      -6.066044      1.970004      4.881546
  H      -8.664626      3.036036      8.308995
  H     -10.757178      3.769368      9.436912
  H     -12.409823      5.125325      8.147104
  H      -9.962727      4.905180      4.615358
  N      -1.739218      2.565529      3.446745
  H      -0.880241      2.024269      3.355959
  H      -1.904261      3.071198      2.574872
74
Coordinates from ORCA-job orca E -13784.058686688448
  N      -1.855152      1.107214      5.876353
  Mo     -3.045890      2.494721      4.899239
  N      -4.635769      2.432560      6.297166
  C      -4.400389      3.174720      7.539244
  C      -2.925542      3.115420      7.867049
  N      -2.118456      3.488592      6.650859
  C      -0.716066      2.965616      6.772232
  C      -0.726498      1.430752      6.713444
  C      -2.135522      4.987936      6.432436
  C      -2.427357      5.302937      4.968675
  N      -3.514873      4.412205      4.542946
  H       0.222628      1.067208      6.290918
  H      -0.838429      0.980094      7.711489
  H      -0.150353      3.376924      5.929705
  H      -0.270701      3.332317      7.710799
  H      -2.734672      6.351625      4.856656
  H      -1.547249      5.108629      4.337454
  H      -2.938534      5.397890      7.055822
  H      -1.180503      5.411918      6.773902
  H      -4.988702      2.756786      8.371754
  H      -4.745708      4.213134      7.415875
  H      -2.649286      2.095796      8.152760
  H      -2.654341      3.789649      8.692047
  C      -2.390627      0.014746      5.376245
  N      -3.439458      0.397835      4.628218
  C      -4.338158     -0.326549      3.855136
  O      -5.004229      0.271955      3.018318
  C      -4.448996     -1.793421      4.097237
  C      -4.668537     -2.636360      2.997177
  C      -4.805281     -4.011827      3.193971
  C      -4.746902     -4.559262      4.479132
  C      -4.551250     -3.706344      5.566504
  Br     -4.502991     -4.430239      7.329008
  C      -4.396050     -2.328805      5.393201
  C      -4.765939      4.949280      4.296440
  N      -5.022061      6.200630      4.432217
  C      -6.284292      6.706904      4.066062
  O      -6.579444      6.832442      2.922932
  C      -7.176837      7.086237      5.200163
  C      -8.388469      7.756097      4.932490
  C      -9.275683      8.025853      5.995631
  C      -8.975568      7.618214      7.327214
  C      -7.769423      6.956829      7.579787
  Br     -7.358491      6.403794      9.369105
  C      -6.857872      6.694893      6.536076
  C      -5.891381      2.477998      5.813905
  N      -6.845420      3.125530      6.418243
  C      -7.923021      3.515748      5.613304
  O      -7.836280      3.667511      4.389763
  C      -9.143759      3.910486      6.357998
  C      -9.301572      3.621330      7.698105
  C     -10.445320      4.046724      8.351985
  C     -11.432819      4.778563      7.692412
  C     -11.259548      5.057859      6.360871
  Br    -12.589259      6.091473      5.473369
  C     -10.135019      4.626045      5.679244
  H      -2.028820     -1.012946      5.509710
  H      -4.730461     -2.200783      1.999296
  H      -4.966159     -4.673845      2.341152
  H      -4.862259     -5.636582      4.634751
  H      -4.288749     -1.679499      6.263015
  H      -5.527131      4.225127      3.974431
  H      -8.627378      8.041576      3.892907
  H     -10.219970      8.537718      5.795699
  H      -9.673392      7.810052      8.144306
  H      -5.923106      6.174829      6.744755
  H      -6.044776      1.976840      4.841564
  H      -8.513495      3.080047      8.219599
  H     -10.574841      3.824653      9.396185
  H     -12.324713      5.131635      8.210972
  H      -9.991210      4.853535      4.641546
  N      -1.705691      2.570531      3.451134
  H      -0.841370      2.028017      3.374681
  H      -1.862608      3.069152      2.571034
74
Coordinates from ORCA-job orca E -13784.060443644566
  N      -1.849256      1.112693      5.885209
  Mo     -3.043038      2.494021      4.904548
  N      -4.624503      2.449116      6.314818
  C      -4.387542      3.199728      7.550578
  C      -2.911158      3.142140      7.865394
  N      -2.110740      3.505902      6.643302
  C      -0.708468      2.983359      6.760086
  C      -0.718773      1.442752      6.714380
  C      -2.131457      5.005768      6.410625
  C      -2.432153      5.309377      4.946938
  N      -3.519711      4.412994      4.533993
  H       0.227908      1.075519      6.288815
  H      -0.827673      0.997726      7.716165
  H      -0.146311      3.388686      5.909339
  H      -0.260354      3.360265      7.693483
  H      -2.741602      6.358606      4.830718
  H      -1.557102      5.114054      4.309522
  H      -2.930415      5.419070      7.038022
  H      -1.176694      5.438359      6.739138
  H      -4.970418      2.785159      8.386968
  H      -4.738690      4.237873      7.424778
  H      -2.633161      2.123413      8.155399
  H      -2.634808      3.824363      8.684215
  C      -2.385853      0.012773      5.395370
  N      -3.437714      0.390266      4.650818
  C      -4.344014     -0.335722      3.879517
  O      -5.011262      0.272860      3.046094
  C      -4.458309     -1.808275      4.107810
  C      -4.679195     -2.637451      2.995595
  C      -4.817640     -4.019725      3.173088
  C      -4.760059     -4.585718      4.451483
  C      -4.564230     -3.747186      5.551690
  Br     -4.517242     -4.495763      7.303510
  C      -4.407081     -2.362927      5.397503
  C      -4.773725      4.941152      4.301825
  N      -5.028513      6.186181      4.449509
  C      -6.292256      6.704883      4.095809
  O      -6.566676      6.888798      2.898608
  C      -7.178773      7.084741      5.250151
  C      -8.390142      7.751955      4.986690
  C      -9.248644      8.060053      6.026515
  C      -8.920864      7.699132      7.341492
  C      -7.716349      7.031127      7.592948
  Br     -7.266850      6.526658      9.367303
  C      -6.840242      6.722313      6.575238
  C      -5.883378      2.482410      5.837627
  N      -6.835963      3.133730      6.425599
  C      -7.916767      3.486734      5.617480
  O      -7.843633      3.558206      4.424095
  C      -9.145551      3.888349      6.336609
  C      -9.335112      3.596473      7.693526
  C     -10.510336      4.000007      8.346191
  C     -11.487962      4.718789      7.663603
  C     -11.273104      5.016696      6.307489
  Br    -12.580292      6.046464      5.379014
  C     -10.122432      4.597290      5.629314
  H      -2.023727     -1.014652      5.533637
  H      -4.739950     -2.188350      2.003072
  H      -4.978361     -4.669415      2.310258
  H      -4.875719     -5.666735      4.591412
  H      -4.299527     -1.726091      6.276654
  H      -5.541122      4.215492      3.992081
  H      -8.641398      8.009636      3.957268
  H     -10.193230      8.572185      5.828268
  H      -9.600776      7.924412      8.152099
  H      -5.903137      6.204262      6.781579
  H      -6.045686      1.970577      4.882128
  H      -8.556334      3.062482      8.233838
  H     -10.665592      3.771105      9.402927
  H     -12.397973      5.057604      8.175591
  H      -9.949290      4.835562      4.573482
  N      -1.719215      2.556118      3.456614
  H      -0.854159      2.009219      3.379466
  H      -1.881966      3.047243      2.571105
74
Coordinates from ORCA-job orca E -13784.058550706639
  N      -1.854583      1.106369      5.872562
  Mo     -3.038345      2.501805      4.907291
  N      -4.610472      2.451626      6.315712
  C      -4.364890      3.190002      7.558500
  C      -2.887118      3.124764      7.863153
  N      -2.088726      3.493958      6.642018
  C      -0.690258      2.961801      6.751435
  C      -0.717510      1.422921      6.696092
  C      -2.093332      4.994981      6.420859
  C      -2.394749      5.308437      4.961921
  N      -3.494734      4.423671      4.549802
  H       0.223253      1.049665      6.264522
  H      -0.826054      0.972640      7.693824
  H      -0.127559      3.369209      5.901403
  H      -0.235309      3.327695      7.681943
  H      -2.691465      6.361614      4.850333
  H      -1.521796      5.104926      4.322119
  H      -2.886949      5.412414      7.053180
  H      -1.132771      5.415654      6.749952
  H      -4.943662      2.771939      8.395660
  H      -4.714970      4.232401      7.443857
  H      -2.612805      2.100277      8.142530
  H      -2.603586      3.798894      8.686017
  C      -2.405815      0.014045      5.378333
  N      -3.459336      0.402431      4.638877
  C      -4.370073     -0.319852      3.868619
  O      -5.043861      0.281047      3.032725
  C      -4.472574     -1.785239      4.103081
  C      -4.683676     -2.619697      2.996370
  C      -4.807566     -3.992000      3.184283
  C      -4.747691     -4.544316      4.469190
  C      -4.563068     -3.701122      5.563947
  Br     -4.516200     -4.429901      7.322308
  C      -4.418771     -2.326533      5.399422
  C      -4.742852      4.965417      4.326276
  N      -4.986191      6.218772      4.464835
  C      -6.258656      6.714141      4.106950
  O      -6.573057      6.850959      2.918183
  C      -7.145502      7.096322      5.223921
  C      -8.334805      7.752166      4.943763
  C      -9.216407      8.046252      5.954131
  C      -8.943856      7.669410      7.248455
  C      -7.756288      7.010268      7.509426
  Br     -7.372578      6.438386      9.294130
  C      -6.847271      6.733826      6.515349
  C      -5.880461      2.496747      5.851426
  N      -6.854302      3.144644      6.455387
  C      -7.934322      3.523351      5.646638
  O      -7.813461      3.672885      4.377755
  C      -9.184834      3.895261      6.386109
  C      -9.379643      3.569536      7.755141
  C     -10.555747      3.954300      8.409771
  C     -11.533705      4.680351      7.716673
  C     -11.322411      5.006784      6.355197
  Br    -12.627021      6.037399      5.410056
  C     -10.170132      4.613979      5.679037
  H      -2.052539     -1.017007      5.508362
  H      -4.746391     -2.181506      1.999976
  H      -4.959557     -4.646519      2.326360
  H      -4.853359     -5.615712      4.616615
  H      -4.319762     -1.685163      6.274043
  H      -5.516778      4.247723      4.008974
  H      -8.551138      8.019057      3.922831
  H     -10.148210      8.555093      5.738573
  H      -9.656613      7.870659      8.051593
  H      -5.925456      6.211965      6.738230
  H      -6.035247      1.992473      4.876949
  H      -8.599392      3.034157      8.296931
  H     -10.710549      3.703640      9.469337
  H     -12.440131      5.000502      8.222559
  H     -10.001372      4.876271      4.625506
  N      -1.725479      2.558599      3.455565
  H      -0.869688      2.008393      3.366327
  H      -1.891261      3.056565      2.577850
74
Coordinates from ORCA-job orca E -13784.064103437539
  N      -1.871453      1.096492      5.880251
  Mo     -3.048660      2.490192      4.892190
  N      -4.648190      2.449647      6.283297
  C      -4.411711      3.186808      7.528134
  C      -2.937356      3.117842      7.858786
  N      -2.121019      3.483219      6.644923
  C      -0.722102      2.950059      6.774880
  C      -0.744674      1.412771      6.722475
  C      -2.126536      4.983340      6.419119
  C      -2.409669      5.294346      4.952231
  N      -3.505517      4.412207      4.527152
  H       0.205693      1.038979      6.305293
  H      -0.866962      0.964827      7.722861
  H      -0.147740      3.354874      5.931678
  H      -0.279163      3.315729      7.713936
  H      -2.705474      6.346902      4.833949
  H      -1.528079      5.087942      4.324402
  H      -2.929039      5.403332      7.039064
  H      -1.169055      5.402423      6.760366
  H      -5.007086      2.771428      8.357859
  H      -4.751026      4.228894      7.404678
  H      -2.668781      2.094827      8.148692
  H      -2.665808      3.792836      8.683589
  C      -2.411844      0.004178      5.381980
  N      -3.457473      0.390437      4.629805
  C      -4.352809     -0.335624      3.856373
  O      -5.019615      0.253430      3.014352
  C      -4.444778     -1.797523      4.098791
  C      -4.645828     -2.640599      2.998899
  C      -4.755790     -4.008252      3.196480
  C      -4.690235     -4.549124      4.482711
  C      -4.514290     -3.696673      5.569907
  Br     -4.456090     -4.411595      7.333064
  C      -4.384987     -2.326723      5.396043
  C      -4.753073      4.958092      4.296202
  N      -4.998617      6.210070      4.444491
  C      -6.255424      6.733295      4.076939
  O      -6.541650      6.902543      2.897016
  C      -7.150607      7.098986      5.212898
  C      -8.364307      7.758626      4.950700
  C      -9.249933      8.028302      6.006913
  C      -8.944212      7.634867      7.320732
  C      -7.732430      6.983661      7.564127
  Br     -7.295146      6.454335      9.337540
  C      -6.827397      6.716592      6.529992
  C      -5.907977      2.496388      5.806182
  N      -6.868771      3.140334      6.416015
  C      -7.949047      3.534398      5.613400
  O      -7.860588      3.682306      4.373543
  C      -9.182541      3.912326      6.366587
  C      -9.355390      3.593104      7.720025
  C     -10.506712      4.001802      8.381997
  C     -11.484328      4.749260      7.716348
  C     -11.298975      5.057548      6.373257
  Br    -12.613595      6.109485      5.476188
  C     -10.170819      4.640069      5.686230
  H      -2.055056     -1.027068      5.518496
  H      -4.711685     -2.209808      2.000589
  H      -4.900529     -4.670407      2.344025
  H      -4.784248     -5.619339      4.638618
  H      -4.290743     -1.677523      6.265158
  H      -5.523044      4.243205      3.972151
  H      -8.605418      8.038901      3.918406
  H     -10.198668      8.535128      5.809485
  H      -9.637756      7.834033      8.134150
  H      -5.884997      6.205568      6.733335
  H      -6.063557      2.002925      4.827458
  H      -8.574928      3.040843      8.244034
  H     -10.650568      3.751833      9.435792
  H     -12.379529      5.089068      8.237829
  H     -10.018960      4.889763      4.641737
  N      -1.715593      2.544226      3.438405
  H      -0.859684      1.986569      3.355849
  H      -1.873800      3.040716      2.555976
74
Coordinates from ORCA-job orca E -13784.061833695703
  N      -1.846012      1.131018      5.892176
  Mo     -3.029365      2.509261      4.911070
  N      -4.598559      2.487365      6.314130
  C      -4.359568      3.242364      7.546407
  C      -2.884721      3.179652      7.858220
  N      -2.084779      3.529735      6.635959
  C      -0.689287      2.999217      6.752672
  C      -0.712811      1.460926      6.713934
  C      -2.088615      5.026370      6.393809
  C      -2.386729      5.316948      4.930143
  N      -3.484270      4.428810      4.525838
  H       0.225913      1.087165      6.288930
  H      -0.821191      1.023676      7.713809
  H      -0.127212      3.396153      5.901202
  H      -0.236098      3.379729      7.679812
  H      -2.681839      6.368127      4.802443
  H      -1.514218      5.104564      4.296175
  H      -2.879962      5.452566      7.019794
  H      -1.128727      5.451195      6.717394
  H      -4.939610      2.832827      8.384329
  H      -4.708343      4.281072      7.421951
  H      -2.612596      2.161734      8.151296
  H      -2.600864      3.865213      8.672101
  C      -2.391052      0.031900      5.407148
  N      -3.444770      0.409354      4.668642
  C      -4.358907     -0.310624      3.897861
  O      -5.038793      0.303492      3.081261
  C      -4.486439     -1.781873      4.125286
  C      -4.757853     -2.614785      3.018156
  C      -4.923469     -3.996769      3.195567
  C      -4.840069     -4.559105      4.468979
  C      -4.591241     -3.716131      5.564269
  Br     -4.507859     -4.460158      7.309291
  C      -4.409373     -2.332539      5.410465
  C      -4.737631      4.970616      4.316053
  N      -4.979233      6.223025      4.462830
  C      -6.246403      6.736637      4.119894
  O      -6.533717      6.911641      2.959613
  C      -7.135634      7.091014      5.259288
  C      -8.351901      7.736734      5.002693
  C      -9.227765      8.004131      6.042918
  C      -8.915200      7.618869      7.347847
  C      -7.707358      6.970272      7.593568
  Br     -7.319775      6.349226      9.394871
  C      -6.805621      6.714970      6.568382
  C      -5.864518      2.505758      5.843602
  N      -6.836833      3.140078      6.437858
  C      -7.924720      3.469139      5.633741
  O      -7.824850      3.566087      4.426350
  C      -9.165510      3.855244      6.334849
  C      -9.360956      3.574629      7.680734
  C     -10.544004      3.965856      8.307884
  C     -11.523342      4.662636      7.608702
  C     -11.298123      4.954301      6.262566
  Br    -12.596367      5.966592      5.305330
  C     -10.142825      4.545968      5.611677
  H      -2.033685     -0.993302      5.542557
  H      -4.841606     -2.168288      2.030309
  H      -5.127275     -4.650392      2.337300
  H      -4.977254     -5.640217      4.609117
  H      -4.263832     -1.691810      6.287494
  H      -5.512195      4.252267      4.008739
  H      -8.600195      8.003251      3.984954
  H     -10.181364      8.489870      5.851720
  H      -9.627964      7.783362      8.169748
  H      -5.874417      6.200134      6.777098
  H      -6.015876      1.986847      4.889725
  H      -8.578850      3.061920      8.233093
  H     -10.701069      3.751623      9.354262
  H     -12.435536      4.996760      8.099470
  H      -9.961114      4.781038      4.561661
  N      -1.733360      2.549340      3.449824
  H      -0.882666      1.990820      3.361762
  H      -1.903613      3.031777      2.566421
74
Coordinates from ORCA-job orca E -13784.064537610611
  N      -1.866942      1.113753      5.897001
  Mo     -3.041694      2.495743      4.896881
  N      -4.630281      2.481643      6.292525
  C      -4.396000      3.235992      7.527026
  C      -2.922019      3.171741      7.849819
  N      -2.109693      3.517950      6.628985
  C      -0.713028      2.982902      6.760137
  C      -0.738809      1.441439      6.729935
  C      -2.110711      5.016676      6.381108
  C      -2.396849      5.304533      4.911066
  N      -3.495400      4.417442      4.503145
  H       0.207342      1.059473      6.313793
  H      -0.858951      1.007412      7.736171
  H      -0.140959      3.374875      5.908032
  H      -0.266887      3.364547      7.691862
  H      -2.688688      6.357834      4.777297
  H      -1.518892      5.086097      4.282526
  H      -2.909427      5.447766      6.999021
  H      -1.152533      5.440911      6.711568
  H      -4.985132      2.829277      8.363134
  H      -4.741924      4.275785      7.396288
  H      -2.652917      2.152226      8.150698
  H      -2.646568      3.859608      8.664546
  C      -2.410120      0.012834      5.413366
  N      -3.455698      0.391715      4.658849
  C      -4.350827     -0.332989      3.877439
  O      -4.997334      0.270455      3.021268
  C      -4.461785     -1.800894      4.112369
  C      -4.614167     -2.626628      2.998005
  C      -4.741009     -4.001431      3.183248
  C      -4.746222     -4.565812      4.472021
  C      -4.623243     -3.731835      5.573136
  Br     -4.668570     -4.478841      7.337665
  C      -4.473787     -2.354301      5.411412
  C      -4.747301      4.960711      4.291832
  N      -4.987378      6.212262      4.443443
  C      -6.258578      6.730409      4.109457
  O      -6.559197      6.913011      2.939559
  C      -7.141143      7.085777      5.260327
  C      -8.355560      7.744313      5.011444
  C      -9.221467      8.019421      6.060240
  C      -8.898993      7.631302      7.362398
  C      -7.688031      6.976423      7.594765
  Br     -7.244080      6.415416      9.365456
  C      -6.800981      6.706391      6.566299
  C      -5.894213      2.507549      5.819363
  N      -6.860254      3.148984      6.415554
  C      -7.945533      3.509404      5.612863
  O      -7.854925      3.628128      4.386293
  C      -9.179966      3.891348      6.344790
  C      -9.354903      3.593146      7.702008
  C     -10.523787      3.986233      8.356444
  C     -11.511828      4.699836      7.674984
  C     -11.316105      4.999103      6.322574
  Br    -12.635165      6.020140      5.395099
  C     -10.173158      4.592223      5.644462
  H      -2.053473     -1.016764      5.557885
  H      -4.625575     -2.178456      1.997409
  H      -4.843932     -4.648509      2.319657
  H      -4.854584     -5.640810      4.617801
  H      -4.423969     -1.720638      6.289351
  H      -5.524628      4.243759      3.982509
  H      -8.603931      8.026682      3.986033
  H     -10.169731      8.524720      5.871088
  H      -9.587724      7.824158      8.180866
  H      -5.860706      6.192913      6.762886
  H      -6.046699      1.997170      4.856164
  H      -8.566176      3.067165      8.238622
  H     -10.667258      3.754169      9.412252
  H     -12.415900      5.030680      8.187076
  H     -10.018367      4.827615      4.594693
  N      -1.727831      2.522283      3.438144
  H      -0.878479      1.955641      3.353501
  H      -1.892212      3.005669      2.550089
74
Coordinates from ORCA-job orca E -13784.061789977230
  N      -1.886428      1.101409      5.899298
  Mo     -3.042163      2.500232      4.897427
  N      -4.651267      2.484298      6.270665
  C      -4.420874      3.220231      7.517834
  C      -2.948332      3.138883      7.861014
  N      -2.117517      3.490913      6.653715
  C      -0.724591      2.943925      6.798232
  C      -0.762407      1.409341      6.749435
  C      -2.103957      4.987572      6.420680
  C      -2.368033      5.292985      4.949922
  N      -3.472448      4.425409      4.517777
  H       0.188387      1.026367      6.342317
  H      -0.897883      0.965724      7.748506
  H      -0.138184      3.340447      5.960450
  H      -0.285751      3.306980      7.738188
  H      -2.646285      6.348023      4.821303
  H      -1.481831      5.070194      4.333852
  H      -2.907509      5.418939      7.030934
  H      -1.143980      5.397447      6.768769
  H      -5.027135      2.808796      8.342299
  H      -4.752696      4.266367      7.392500
  H      -2.691805      2.114657      8.156919
  H      -2.676997      3.814013      8.684618
  C      -2.431504      0.012740      5.399396
  N      -3.473695      0.402974      4.644711
  C      -4.375364     -0.318534      3.871345
  O      -5.066746      0.272238      3.055734
  C      -4.466161     -1.778849      4.106286
  C      -4.749288     -2.631564      3.015459
  C      -4.864037     -3.999047      3.207172
  C      -4.713320     -4.528469      4.476765
  C      -4.449917     -3.665062      5.555230
  Br     -4.266368     -4.363142      7.294882
  C      -4.322834     -2.296617      5.388482
  C      -4.714469      4.985110      4.294151
  N      -4.951087      6.237295      4.447938
  C      -6.202027      6.769248      4.076742
  O      -6.476362      6.972639      2.888552
  C      -7.107690      7.104200      5.204751
  C      -8.314639      7.749646      4.931300
  C      -9.220983      7.982104      5.972418
  C      -8.939658      7.570782      7.283455
  C      -7.726448      6.942690      7.532799
  Br     -7.301837      6.408848      9.290964
  C      -6.804320      6.708577      6.515795
  C      -5.907199      2.530910      5.789335
  N      -6.870196      3.170989      6.399978
  C      -7.949748      3.570218      5.596809
  O      -7.863859      3.725640      4.355255
  C      -9.193925      3.913480      6.362077
  C      -9.359733      3.568577      7.719990
  C     -10.521435      3.943330      8.396953
  C     -11.516734      4.680612      7.741877
  C     -11.343518      5.010171      6.397395
  Br    -12.685385      6.046559      5.517028
  C     -10.204191      4.626832      5.694054
  H      -2.081915     -1.019449      5.539499
  H      -4.881862     -2.209576      2.031056
  H      -5.078688     -4.669474      2.362054
  H      -4.807275     -5.597237      4.627975
  H      -4.157809     -1.638673      6.253154
  H      -5.486731      4.282919      3.956813
  H      -8.535131      8.044833      3.900280
  H     -10.167826      8.475154      5.765803
  H      -9.647448      7.744444      8.086174
  H      -5.860603      6.214302      6.726247
  H      -6.062314      2.039044      4.803815
  H      -8.565441      3.025817      8.235496
  H     -10.658958      3.672037      9.453705
  H     -12.419584      4.993722      8.273783
  H     -10.065353      4.888485      4.648706
  N      -1.711696      2.531611      3.442969
  H      -0.867109      1.954021      3.360981
  H      -1.863341      3.026609      2.556782
74
Coordinates from ORCA-job orca E -13784.065140976012
  N      -1.861123      1.124235      5.891679
  Mo     -3.031764      2.504530      4.890143
  N      -4.625418      2.488431      6.271141
  C      -4.394031      3.232021      7.513174
  C      -2.921952      3.167317      7.844986
  N      -2.105578      3.518825      6.631632
  C      -0.710144      2.986428      6.768070
  C      -0.735496      1.449951      6.730101
  C      -2.106349      5.014443      6.390785
  C      -2.384232      5.306472      4.921448
  N      -3.482116      4.424695      4.502085
  H       0.211519      1.072164      6.318018
  H      -0.858130      1.013852      7.732114
  H      -0.136325      3.382071      5.923031
  H      -0.266806      3.362800      7.702304
  H      -2.672834      6.358002      4.789217
  H      -1.503141      5.089023      4.300267
  H      -2.907589      5.441360      7.004278
  H      -1.149652      5.436050      6.729844
  H      -4.987718      2.819114      8.342496
  H      -4.737327      4.272071      7.388548
  H      -2.653721      2.148827      8.142825
  H      -2.649783      3.850021      8.663465
  C      -2.401232      0.027111      5.402370
  N      -3.446334      0.405279      4.648711
  C      -4.341375     -0.319078      3.869498
  O      -5.002890      0.278678      3.027311
  C      -4.459711     -1.784311      4.117561
  C      -4.678675     -2.631244      3.018723
  C      -4.835005     -4.005553      3.220418
  C      -4.796276     -4.548248      4.509455
  C      -4.599045     -3.691187      5.595094
  Br     -4.579855     -4.408303      7.361700
  C      -4.424865     -2.314880      5.417265
  C      -4.733047      4.972559      4.293058
  N      -4.973116      6.222453      4.454078
  C      -6.236642      6.752162      4.112403
  O      -6.525312      6.957721      2.938263
  C      -7.126137      7.086936      5.261224
  C      -8.349971      7.733597      5.019738
  C      -9.226049      7.982379      6.076715
  C      -8.905501      7.577025      7.377849
  C      -7.687011      6.933067      7.604252
  Br     -7.239000      6.356985      9.370949
  C      -6.787918      6.692345      6.565073
  C      -5.887886      2.517716      5.795342
  N      -6.857823      3.151053      6.400174
  C      -7.938775      3.524020      5.591773
  O      -7.842478      3.660532      4.359984
  C      -9.184581      3.883016      6.329632
  C      -9.365896      3.568667      7.684873
  C     -10.530989      3.958366      8.333355
  C     -11.514279      4.680771      7.652212
  C     -11.317149      4.988970      6.305478
  Br    -12.631484      6.018870      5.382207
  C     -10.175327      4.589495      5.630949
  H      -2.042933     -0.999247      5.543825
  H      -4.728419     -2.199819      2.018656
  H      -4.998039     -4.670774      2.369066
  H      -4.929276     -5.623664      4.669012
  H      -4.321374     -1.663033      6.285919
  H      -5.506761      4.261030      3.969796
  H      -8.603835      8.018921      4.000744
  H     -10.183439      8.476750      5.893728
  H      -9.600235      7.749057      8.199815
  H      -5.840809      6.187547      6.756719
  H      -6.036200      2.016515      4.819992
  H      -8.580215      3.037865      8.220883
  H     -10.678592      3.715655      9.386242
  H     -12.417805      5.007900      8.161662
  H     -10.011862      4.842262      4.578722
  N      -1.720548      2.534316      3.428576
  H      -0.876760      1.965099      3.339929
  H      -1.885001      3.020818      2.544400
74
Coordinates from ORCA-job orca E -13784.060091262429
  N      -1.914657      1.090449      5.943920
  Mo     -3.061847      2.484350      4.919809
  N      -4.665853      2.513028      6.308217
  C      -4.428550      3.276498      7.536552
  C      -2.955000      3.193198      7.867574
  N      -2.126213      3.512984      6.646164
  C      -0.737407      2.953693      6.791618
  C      -0.787653      1.407786      6.781249
  C      -2.100807      5.011980      6.377117
  C      -2.364266      5.284217      4.897355
  N      -3.477450      4.412711      4.493630
  H       0.157628      1.003782      6.374948
  H      -0.925226      0.984906      7.793826
  H      -0.149669      3.325979      5.935695
  H      -0.292579      3.338655      7.722379
  H      -2.632193      6.344407      4.741838
  H      -1.482308      5.035820      4.279677
  H      -2.901290      5.467226      6.980979
  H      -1.138538      5.425778      6.709784
  H      -5.029144      2.884574      8.373393
  H      -4.762421      4.321739      7.394090
  H      -2.703485      2.170691      8.184136
  H      -2.676675      3.888627      8.676114
  C      -2.469556     -0.011907      5.467976
  N      -3.511367      0.373854      4.708448
  C      -4.414677     -0.347083      3.927528
  O      -5.054264      0.266633      3.069290
  C      -4.497218     -1.815928      4.115258
  C      -4.633784     -2.601386      2.972343
  C      -4.675595     -3.965075      3.103170
  C      -4.614529     -4.560373      4.367714
  C      -4.519065     -3.771404      5.499586
  Br     -4.463661     -4.560028      7.229847
  C      -4.455624     -2.404664      5.391990
  C      -4.719203      4.974520      4.273930
  N      -4.947696      6.230644      4.417140
  C      -6.208488      6.752630      4.069913
  O      -6.494046      6.936092      2.909956
  C      -7.105908      7.097890      5.200874
  C      -8.320108      7.724632      4.926560
  C      -9.206305      7.984037      5.948913
  C      -8.905643      7.611920      7.257864
  C      -7.694056      6.987126      7.518341
  Br     -7.293218      6.412490      9.311828
  C      -6.786287      6.735068      6.512850
  C      -5.925965      2.543505      5.833679
  N      -6.880294      3.192799      6.428386
  C      -7.976970      3.551568      5.646264
  O      -7.912846      3.666482      4.437033
  C      -9.188605      3.939508      6.390477
  C      -9.322837      3.648529      7.740189
  C     -10.493883      4.018527      8.429927
  C     -11.517370      4.710534      7.784233
  C     -11.352626      5.016038      6.430838
  Br    -12.722081      6.009347      5.550627
  C     -10.208859      4.626595      5.718820
  H      -2.124467     -1.049968      5.622308
  H      -4.683564     -2.127007      1.989543
  H      -4.754890     -4.576661      2.216207
  H      -4.645096     -5.623373      4.469758
  H      -4.412071     -1.805356      6.292716
  H      -5.502799      4.265604      3.961441
  H      -8.550747      7.991841      3.898976
  H     -10.156285      8.459787      5.740048
  H      -9.620889      7.781549      8.066418
  H      -5.848835      6.242926      6.732249
  H      -6.088316      2.029466      4.884187
  H      -8.511486      3.133781      8.253150
  H     -10.608952      3.783110      9.484050
  H     -12.425635      5.021342      8.325346
  H     -10.086918      4.854790      4.672800
  N      -1.748186      2.461889      3.451815
  H      -0.909887      1.868355      3.369164
  H      -1.906182      2.938602      2.554998
74
Coordinates from ORCA-job orca E -13784.065521356228
  N      -1.875091      1.119054      5.910794
  Mo     -3.036401      2.502024      4.899327
  N      -4.632444      2.505446      6.280840
  C      -4.400817      3.257004      7.517732
  C      -2.928493      3.187083      7.849965
  N      -2.107053      3.525066      6.633681
  C      -0.714423      2.982960      6.774110
  C      -0.749278      1.443095      6.748855
  C      -2.098034      5.021341      6.380078
  C      -2.368958      5.302651      4.906278
  N      -3.473168      4.424767      4.493996
  H       0.197078      1.054601      6.340262
  H      -0.878207      1.013983      7.755321
  H      -0.135711      3.368488      5.924548
  H      -0.270302      3.364078      7.706238
  H      -2.648088      6.357310      4.762453
  H      -1.487621      5.070950      4.287716
  H      -2.899726      5.459452      6.988142
  H      -1.139927      5.440985      6.717390
  H      -4.997139      2.851524      8.349522
  H      -4.742030      4.298209      7.386255
  H      -2.665859      2.167953      8.156598
  H      -2.655098      3.876176      8.663700
  C      -2.420518      0.019028      5.427819
  N      -3.464507      0.398761      4.672311
  C      -4.361615     -0.323710      3.890819
  O      -5.017064      0.279674      3.044942
  C      -4.473013     -1.790805      4.119933
  C      -4.676314     -2.621403      3.007710
  C      -4.807794     -3.996296      3.187901
  C      -4.760748     -4.555171      4.469107
  C      -4.581798     -3.715212      5.568678
  Br     -4.547989     -4.454172      7.323564
  C      -4.431246     -2.338132      5.412095
  C      -4.721682      4.977848      4.285483
  N      -4.958292      6.228765      4.446151
  C      -6.223231      6.755764      4.108528
  O      -6.511390      6.962246      2.939272
  C      -7.117960      7.082484      5.256671
  C      -8.339629      7.722739      5.008207
  C      -9.220174      7.966333      6.059061
  C      -8.902329      7.568579      7.359758
  C      -7.682162      6.935426      7.590069
  Br     -7.235464      6.367780      9.354652
  C      -6.783468      6.693327      6.561037
  C      -5.895257      2.531041      5.805289
  N      -6.863869      3.167081      6.405703
  C      -7.951138      3.529499      5.604893
  O      -7.859651      3.660156      4.377534
  C      -9.188047      3.898593      6.340479
  C      -9.359992      3.592941      7.696838
  C     -10.532023      3.972072      8.353333
  C     -11.524688      4.682419      7.674503
  C     -11.332328      4.988413      6.323868
  Br    -12.662990      5.998911      5.404056
  C     -10.188121      4.592896      5.644346
  H      -2.066328     -1.010824      5.574229
  H      -4.728701     -2.177247      2.013398
  H      -4.954757     -4.647661      2.325602
  H      -4.871465     -5.630504      4.611392
  H      -4.336891     -1.699668      6.290587
  H      -5.498955      4.267500      3.964869
  H      -8.583166      8.015208      3.982715
  H     -10.174795      8.456529      5.869950
  H      -9.599227      7.739807      8.177128
  H      -5.835915      6.197028      6.757352
  H      -6.045332      2.023857      4.838419
  H      -8.568300      3.069748      8.231499
  H     -10.675632      3.730693      9.409092
  H     -12.431519      5.002600      8.188454
  H     -10.039543      4.828514      4.596900
  N      -1.730742      2.506687      3.431969
  H      -0.893383      1.923677      3.341301
  H      -1.895510      2.988851      2.543756
74
Coordinates from ORCA-job orca E -13784.064794753245
  N      -1.891463      1.118473      5.911521
  Mo     -3.044970      2.501416      4.892275
  N      -4.649208      2.509814      6.261100
  C      -4.419489      3.253006      7.503764
  C      -2.948933      3.180221      7.845120
  N      -2.121936      3.519121      6.635122
  C      -0.731117      2.976256      6.783398
  C      -0.768332      1.440140      6.755328
  C      -2.109639      5.012530      6.383944
  C      -2.369021      5.295096      4.908518
  N      -3.473970      4.424184      4.485447
  H       0.178927      1.052387      6.352087
  H      -0.901626      1.011591      7.759293
  H      -0.148258      3.361536      5.939308
  H      -0.290318      3.354075      7.717844
  H      -2.642479      6.349242      4.763404
  H      -1.483537      5.060915      4.298396
  H      -2.914611      5.450451      6.985628
  H      -1.152620      5.429130      6.729461
  H      -5.021103      2.843626      8.329605
  H      -4.756530      4.295476      7.376834
  H      -2.689458      2.161703      8.151088
  H      -2.678007      3.865767      8.661259
  C      -2.434266      0.021277      5.425885
  N      -3.474225      0.400884      4.665498
  C      -4.363341     -0.322360      3.881179
  O      -5.020735      0.273848      3.036042
  C      -4.470691     -1.785515      4.120560
  C      -4.660122     -2.624840      3.014690
  C      -4.781776     -3.995261      3.206672
  C      -4.739488     -4.541461      4.492642
  C      -4.575405     -3.692972      5.585372
  Br     -4.549930     -4.415369      7.347712
  C      -4.434839     -2.320421      5.417271
  C      -4.718523      4.985478      4.276419
  N      -4.945999      6.238236      4.438553
  C      -6.199626      6.786918      4.094366
  O      -6.481424      7.018224      2.920734
  C      -7.084125      7.110439      5.236720
  C      -8.316939      7.739023      4.998575
  C      -9.194526      7.967571      6.053936
  C      -8.869990      7.553590      7.355984
  C      -7.641209      6.928637      7.578753
  Br     -7.192703      6.326787      9.349359
  C      -6.737154      6.714892      6.536564
  C      -5.907935      2.541982      5.782731
  N      -6.873415      3.174241      6.391896
  C      -7.955723      3.555504      5.588934
  O      -7.866640      3.705040      4.361325
  C      -9.205042      3.889301      6.343517
  C      -9.369884      3.563250      7.696554
  C     -10.533280      3.937986      8.359993
  C     -11.536850      4.650707      7.699991
  C     -11.358743      4.968337      6.356950
  Br    -12.689827      6.002693      5.458284
  C     -10.211398      4.591643      5.662375
  H      -2.080053     -1.006134      5.573579
  H      -4.707725     -2.190062      2.016517
  H      -4.917235     -4.653747      2.349532
  H      -4.842234     -5.613229      4.644384
  H      -4.350551     -1.675118      6.290399
  H      -5.496282      4.283741      3.946181
  H      -8.581609      8.014953      3.988432
  H     -10.163382      8.441086      5.876204
  H      -9.573754      7.697551      8.183340
  H      -5.784256      6.221903      6.726933
  H      -6.059635      2.043951      4.805928
  H      -8.567784      3.042178      8.216524
  H     -10.659929      3.695404      9.406156
  H     -12.438699      4.967742      8.221204
  H     -10.050533      4.868592      4.603244
  N      -1.735476      2.504301      3.424155
  H      -0.905873      1.909601      3.331754
  H      -1.894965      2.989717      2.536780
74
Coordinates from ORCA-job orca E -13784.065710246769
  N      -1.884937      1.124331      5.916916
  Mo     -3.037040      2.505299      4.893967
  N      -4.639848      2.519999      6.263341
  C      -4.411483      3.267886      7.503689
  C      -2.940954      3.196582      7.843679
  N      -2.113396      3.530304      6.631531
  C      -0.722906      2.986061      6.780576
  C      -0.761677      1.448185      6.759177
  C      -2.099407      5.024129      6.374391
  C      -2.358536      5.300512      4.897801
  N      -3.464404      4.427736      4.479459
  H       0.185253      1.056679      6.356972
  H      -0.895974      1.023410      7.765627
  H      -0.139886      3.367427      5.933446
  H      -0.281331      3.368152      7.713305
  H      -2.630794      6.355159      4.747760
  H      -1.473551      5.062270      4.287793
  H      -2.904414      5.465556      6.974616
  H      -1.142493      5.441943      6.718160
  H      -5.011808      2.860750      8.331454
  H      -4.750887      4.309638      7.374338
  H      -2.681468      2.178486      8.153598
  H      -2.670029      3.885938      8.657343
  C      -2.429655      0.024826      5.434777
  N      -3.469548      0.403800      4.673423
  C      -4.359967     -0.318589      3.887037
  O      -5.014540      0.281900      3.040254
  C      -4.473619     -1.783759      4.123601
  C      -4.674857     -2.620929      3.016065
  C      -4.809060     -3.994058      3.204477
  C      -4.767242     -4.544907      4.489032
  C      -4.590404     -3.698438      5.583672
  Br     -4.565129     -4.426824      7.343317
  C      -4.437421     -2.323162      5.419066
  C      -4.710632      4.987530      4.273395
  N      -4.941309      6.238867      4.438844
  C      -6.203103      6.776686      4.105827
  O      -6.488198      7.006486      2.938451
  C      -7.096637      7.083857      5.257949
  C      -8.328462      7.712089      5.022425
  C      -9.206208      7.936847      6.078162
  C      -8.879493      7.525706      7.374535
  C      -7.652310      6.900492      7.594666
  Br     -7.192464      6.311033      9.353107
  C      -6.752304      6.683662      6.556564
  C      -5.900770      2.546860      5.785662
  N      -6.869591      3.179073      6.390066
  C      -7.955594      3.549469      5.589253
  O      -7.865638      3.692110      4.362680
  C      -9.196451      3.900634      6.331830
  C      -9.362165      3.584424      7.685703
  C     -10.532130      3.954163      8.345932
  C     -11.532261      4.663080      7.675457
  C     -11.347147      4.978489      6.327925
  Br    -12.684970      5.991764      5.419245
  C     -10.202296      4.595298      5.642698
  H      -2.076304     -1.003698      5.584804
  H      -4.723373     -2.182851      2.019106
  H      -4.954732     -4.650896      2.345983
  H      -4.880334     -5.618727      4.637798
  H      -4.344489     -1.679378      6.293720
  H      -5.489367      4.282725      3.947162
  H      -8.584667      8.004527      4.006065
  H     -10.169516      8.416414      5.898967
  H      -9.576567      7.677883      8.197108
  H      -5.797874      6.195288      6.743984
  H      -6.049397      2.043720      4.813633
  H      -8.565383      3.062194      8.214613
  H     -10.671712      3.702703      9.400436
  H     -12.441659      4.972482      8.194734
  H     -10.053760      4.845834      4.592806
  N      -1.732387      2.498756      3.424459
  H      -0.904745      1.902825      3.331065
  H      -1.893634      2.982162      2.536546
74
Coordinates from ORCA-job orca E -13784.065609255651
  N      -1.878627      1.115271      5.911915
  Mo     -3.045349      2.495494      4.907058
  N      -4.638739      2.486180      6.285472
  C      -4.408612      3.228543      7.529144
  C      -2.935754      3.166670      7.859416
  N      -2.117933      3.515163      6.645969
  C      -0.723541      2.979526      6.780549
  C      -0.752641      1.440115      6.749648
  C      -2.116322      5.010992      6.399627
  C      -2.381085      5.295778      4.926240
  N      -3.484115      4.419505      4.507331
  H       0.194377      1.056636      6.338168
  H      -0.878865      1.007164      7.754696
  H      -0.149284      3.369884      5.930725
  H      -0.277400      3.358631      7.712510
  H      -2.658829      6.350009      4.783039
  H      -1.498028      5.065934      4.310771
  H      -2.924040      5.441241      7.003656
  H      -1.163020      5.435255      6.744348
  H      -5.000547      2.811061      8.357124
  H      -4.758681      4.267257      7.407613
  H      -2.666774      2.148550      8.161007
  H      -2.666406      3.852922      8.676690
  C      -2.419173      0.014215      5.425406
  N      -3.466203      0.390571      4.673328
  C      -4.351704     -0.334609      3.882186
  O      -5.007142      0.265875      3.034277
  C      -4.451291     -1.803349      4.105305
  C      -4.647912     -2.631114      2.990290
  C      -4.772685     -4.007040      3.165598
  C      -4.725581     -4.570373      4.444592
  C      -4.552891     -3.733355      5.546918
  Br     -4.520193     -4.479264      7.299192
  C      -4.409478     -2.355303      5.395450
  C      -4.730436      4.974042      4.294076
  N      -4.967856      6.224839      4.460861
  C      -6.225915      6.757523      4.112146
  O      -6.506874      6.956609      2.939410
  C      -7.122841      7.102175      5.250707
  C      -8.345051      7.732016      4.987433
  C      -9.229492      7.990770      6.035575
  C      -8.912985      7.621336      7.346500
  C      -7.690140      7.001173      7.589425
  Br     -7.238481      6.478635      9.363522
  C      -6.789254      6.742128      6.564269
  C      -5.901801      2.512661      5.807612
  N      -6.868310      3.150686      6.406074
  C      -7.956713      3.511727      5.603059
  O      -7.874167      3.624258      4.374579
  C      -9.189005      3.892309      6.347988
  C      -9.345518      3.617075      7.714872
  C     -10.506164      4.016421      8.376817
  C     -11.506683      4.712035      7.694678
  C     -11.332657      4.984378      6.335023
  Br    -12.670318      5.979291      5.407232
  C     -10.196314      4.572732      5.648778
  H      -2.057498     -1.013989      5.564706
  H      -4.701221     -2.183445      1.997812
  H      -4.915197     -4.656318      2.301110
  H      -4.831800     -5.646562      4.583099
  H      -4.320180     -1.719280      6.275744
  H      -5.504214      4.266322      3.960928
  H      -8.587529      8.002940      3.954444
  H     -10.185137      8.472222      5.835270
  H      -9.610710      7.807489      8.161231
  H      -5.838411      6.259210      6.770833
  H      -6.050336      2.007404      4.839125
  H      -8.545255      3.108148      8.249267
  H     -10.629448      3.809590      9.434838
  H     -12.401099      5.051487      8.209875
  H     -10.056000      4.789542      4.590630
  N      -1.760910      2.494289      3.422458
  H      -0.938645      1.895259      3.308493
  H      -1.938415      2.983709      2.541270
74
Coordinates from ORCA-job orca E -13784.065817854927
  N      -1.887915      1.124948      5.929292
  Mo     -3.036234      2.504057      4.899015
  N      -4.642928      2.528906      6.263760
  C      -4.418645      3.276183      7.505177
  C      -2.948390      3.207284      7.848157
  N      -2.116805      3.536014      6.635815
  C      -0.726615      2.989946      6.788410
  C      -0.766731      1.450070      6.774284
  C      -2.102221      5.030002      6.370992
  C      -2.352657      5.298247      4.890558
  N      -3.461126      4.427031      4.473711
  H       0.181957      1.054231      6.376112
  H      -0.905639      1.029286      7.783691
  H      -0.141624      3.366238      5.938341
  H      -0.285225      3.375776      7.720254
  H      -2.618866      6.354245      4.731757
  H      -1.466101      5.051651      4.285158
  H      -2.912148      5.474945      6.963575
  H      -1.148307      5.451169      6.718177
  H      -5.020728      2.866914      8.331498
  H      -4.761563      4.316732      7.375531
  H      -2.689188      2.189744      8.164451
  H      -2.681612      3.900839      8.660205
  C      -2.431898      0.023170      5.449086
  N      -3.471949      0.400214      4.686780
  C      -4.355511     -0.322583      3.892681
  O      -5.002859      0.279468      3.039383
  C      -4.464714     -1.789851      4.119681
  C      -4.665236     -2.620555      3.006657
  C      -4.800253     -3.995418      3.185708
  C      -4.758897     -4.554623      4.466451
  C      -4.581238     -3.714493      5.566619
  Br     -4.555372     -4.454310      7.320861
  C      -4.428090     -2.337623      5.411493
  C      -4.705839      4.989448      4.268139
  N      -4.934265      6.241073      4.436897
  C      -6.194679      6.783079      4.106248
  O      -6.478775      7.018350      2.940065
  C      -7.087508      7.090648      5.256593
  C      -8.320649      7.715183      5.018997
  C      -9.198182      7.938917      6.077854
  C      -8.865130      7.537682      7.375156
  C      -7.632483      6.921824      7.593085
  Br     -7.161979      6.343307      9.352381
  C      -6.737649      6.699566      6.555851
  C      -5.905657      2.549919      5.787682
  N      -6.876508      3.178698      6.391353
  C      -7.966650      3.539814      5.593798
  O      -7.876759      3.677479      4.367333
  C      -9.208497      3.892553      6.338685
  C      -9.371412      3.588867      7.698298
  C     -10.540801      3.962615      8.359481
  C     -11.542618      4.663048      7.683474
  C     -11.363534      4.962076      6.332388
  Br    -12.705387      5.961692      5.416408
  C     -10.219967      4.573592      5.647204
  H      -2.077086     -1.006201      5.600549
  H      -4.714210     -2.175955      2.012797
  H      -4.946535     -4.647153      2.322961
  H      -4.873435     -5.629905      4.607970
  H      -4.335365     -1.698960      6.290208
  H      -5.486669      4.285320      3.940881
  H      -8.577940      8.006884      3.998371
  H     -10.163779      8.414115      5.898067
  H      -9.560555      7.691732      8.200360
  H      -5.779803      6.218369      6.743931
  H      -6.051538      2.046747      4.818071
  H      -8.570835      3.076269      8.229121
  H     -10.672578      3.728171      9.414213
  H     -12.445020      4.981802      8.199131
  H     -10.077877      4.807729      4.596523
  N      -1.743067      2.478553      3.418380
  H      -0.928079      1.866950      3.312639
  H      -1.908817      2.965115      2.532163
74
Coordinates from ORCA-job orca E -13784.064659281881
  N      -1.897620      1.130007      5.917102
  Mo     -3.046404      2.505952      4.897305
  N      -4.645575      2.520863      6.251316
  C      -4.417301      3.254830      7.501176
  C      -2.947363      3.185968      7.844919
  N      -2.120953      3.526809      6.639064
  C      -0.732120      2.986604      6.783246
  C      -0.771622      1.453765      6.754155
  C      -2.108587      5.016908      6.388988
  C      -2.350972      5.292709      4.912791
  N      -3.458977      4.428472      4.481640
  H       0.170169      1.067460      6.348836
  H      -0.900758      1.027397      7.754780
  H      -0.153772      3.370775      5.938990
  H      -0.285498      3.364262      7.713681
  H      -2.611784      6.346493      4.758311
  H      -1.462650      5.048683      4.314626
  H      -2.921879      5.451860      6.977457
  H      -1.158019      5.437473      6.747092
  H      -5.018663      2.835731      8.321876
  H      -4.758770      4.297084      7.383401
  H      -2.686075      2.169651      8.151769
  H      -2.679963      3.872393      8.661596
  C      -2.440256      0.030527      5.433207
  N      -3.484897      0.403622      4.680257
  C      -4.360168     -0.324046      3.883387
  O      -5.017048      0.267585      3.037066
  C      -4.464613     -1.788896      4.122743
  C      -4.651126     -2.629984      3.017067
  C      -4.776534     -4.001072      3.209473
  C      -4.741974     -4.547058      4.495975
  C      -4.580894     -3.697185      5.588537
  Br     -4.567371     -4.419864      7.351338
  C      -4.436340     -2.323820      5.420094
  C      -4.701615      4.995911      4.273919
  N      -4.933402      6.241860      4.461593
  C      -6.188272      6.793179      4.125478
  O      -6.451827      7.054065      2.955978
  C      -7.097113      7.076479      5.273408
  C      -8.347502      7.664416      5.033160
  C      -9.230767      7.878683      6.081436
  C      -8.901433      7.482320      7.385257
  C      -7.664786      6.883762      7.618192
  Br     -7.210871      6.299349      9.391126
  C      -6.750530      6.690970      6.578660
  C      -5.904749      2.555276      5.767676
  N      -6.868097      3.189365      6.375008
  C      -7.952316      3.574613      5.571006
  O      -7.869399      3.723657      4.339776
  C      -9.174650      3.943441      6.313259
  C      -9.316658      3.655136      7.671570
  C     -10.481897      4.023295      8.338748
  C     -11.498208      4.709896      7.669008
  C     -11.328844      5.008108      6.311404
  Br    -12.698686      5.977161      5.408069
  C     -10.189916      4.623421      5.620720
  H      -2.079440     -0.992977      5.573844
  H      -4.693742     -2.195071      2.018425
  H      -4.909750     -4.661033      2.352603
  H      -4.849308     -5.619353      4.648080
  H      -4.356254     -1.677438      6.292912
  H      -5.475593      4.298122      3.925781
  H      -8.614410      7.927626      4.022833
  H     -10.207841      8.327295      5.897109
  H      -9.605598      7.621520      8.205291
  H      -5.784344      6.230210      6.773914
  H      -6.051779      2.059524      4.788216
  H      -8.516422      3.138359      8.203770
  H     -10.624593      3.762015      9.410572
  H     -12.422512      4.997835      8.203140
  H     -10.058597      4.854216      4.563587
  N      -1.783290      2.473411      3.395653
  H      -0.988682      1.844195      3.266428
  H      -1.963377      2.962097      2.517154
74
Coordinates from ORCA-job orca E -13784.066008462269
  N      -1.894568      1.130235      5.932401
  Mo     -3.036714      2.508220      4.899332
  N      -4.643634      2.538567      6.254649
  C      -4.419957      3.280188      7.500236
  C      -2.950346      3.209741      7.847212
  N      -2.116598      3.538966      6.638268
  C      -0.728137      2.991562      6.791221
  C      -0.772104      1.453745      6.775930
  C      -2.099360      5.031036      6.374810
  C      -2.337934      5.297174      4.893340
  N      -3.448480      4.431676      4.469281
  H       0.174365      1.056873      6.378171
  H      -0.911415      1.033870      7.783660
  H      -0.142836      3.366688      5.942522
  H      -0.284954      3.375648      7.722247
  H      -2.595949      6.353336      4.729866
  H      -1.448600      5.044465      4.295869
  H      -2.914055      5.475539      6.959481
  H      -1.148212      5.452223      6.730312
  H      -5.024586      2.867411      8.322955
  H      -4.761453      4.321911      7.374181
  H      -2.692620      2.192739      8.163653
  H      -2.685299      3.902447      8.660210
  C      -2.439257      0.028415      5.452242
  N      -3.480586      0.403846      4.692458
  C      -4.357539     -0.320726      3.892498
  O      -5.005707      0.278328      3.039758
  C      -4.466993     -1.788175      4.122031
  C      -4.661711     -2.621105      3.010113
  C      -4.794284     -3.994982      3.191556
  C      -4.757125     -4.551412      4.473684
  C      -4.586308     -3.709439      5.572762
  Br     -4.566519     -4.445640      7.328752
  C      -4.435401     -2.333436      5.415261
  C      -4.691319      4.998986      4.263260
  N      -4.921422      6.247336      4.444895
  C      -6.181437      6.791346      4.116070
  O      -6.454227      7.046136      2.951848
  C      -7.088602      7.072920      5.267619
  C      -8.333232      7.672886      5.029828
  C      -9.215634      7.883683      6.084009
  C      -8.882059      7.486042      7.381736
  C      -7.644245      6.885793      7.604733
  Br     -7.173406      6.312660      9.362904
  C      -6.739797      6.682872      6.568364
  C      -5.904646      2.564917      5.774010
  N      -6.872942      3.195182      6.379028
  C      -7.962863      3.564830      5.581906
  O      -7.877052      3.707297      4.355224
  C      -9.200202      3.916479      6.329924
  C      -9.350586      3.621088      7.690378
  C     -10.517337      3.990574      8.355161
  C     -11.530636      4.678120      7.682743
  C     -11.359906      4.975074      6.328179
  Br    -12.712579      5.963504      5.413916
  C     -10.216732      4.593333      5.638424
  H      -2.082424     -0.999568      5.601024
  H      -4.706719     -2.178324      2.015070
  H      -4.934976     -4.648374      2.329645
  H      -4.869462     -5.625642      4.617008
  H      -4.347621     -1.693139      6.292979
  H      -5.469828      4.298795      3.924487
  H      -8.591801      7.960313      4.010383
  H     -10.186936      8.344057      5.901431
  H      -9.579869      7.632212      8.202432
  H      -5.773950      6.219522      6.758329
  H      -6.050159      2.064822      4.800827
  H      -8.544212      3.114857      8.219434
  H     -10.643700      3.755550      9.412768
  H     -12.438017      4.986011      8.204405
  H     -10.076698      4.832603      4.580455
  N      -1.763991      2.463127      3.402646
  H      -0.969181      1.828864      3.279331
  H      -1.938166      2.950189      2.519290
74
Coordinates from ORCA-job orca E -13784.065780231658
  N      -1.895656      1.125998      5.933165
  Mo     -3.048164      2.499560      4.909023
  N      -4.650390      2.513418      6.266647
  C      -4.430614      3.248224      7.516914
  C      -2.960465      3.188466      7.860200
  N      -2.132840      3.529903      6.652711
  C      -0.740882      2.991780      6.798456
  C      -0.774025      1.453101      6.777232
  C      -2.127498      5.022204      6.395681
  C      -2.363692      5.291423      4.914110
  N      -3.470507      4.423774      4.485523
  H       0.174786      1.063520      6.376102
  H      -0.909240      1.028534      7.784375
  H      -0.161573      3.373486      5.948584
  H      -0.296668      3.375743      7.729716
  H      -2.625194      6.347109      4.752654
  H      -1.472929      5.044059      4.316895
  H      -2.947851      5.457615      6.978830
  H      -1.181622      5.450686      6.755761
  H      -5.028665      2.823987      8.336974
  H      -4.783214      4.286046      7.399006
  H      -2.693782      2.172802      8.169928
  H      -2.699861      3.878208      8.676947
  C      -2.432673      0.022782      5.448741
  N      -3.478859      0.393025      4.694303
  C      -4.346208     -0.334544      3.887347
  O      -4.992153      0.263614      3.030886
  C      -4.443903     -1.803975      4.107673
  C      -4.630545     -2.630178      2.990193
  C      -4.758004     -4.006349      3.162763
  C      -4.722169     -4.571604      4.441396
  C      -4.557362     -3.736105      5.545924
  Br     -4.539644     -4.484693      7.297541
  C      -4.411977     -2.357892      5.397321
  C      -4.710961      4.990475      4.272034
  N      -4.937056      6.242110      4.451321
  C      -6.186054      6.799084      4.107643
  O      -6.460879      7.040328      2.938124
  C      -7.077127      7.118591      5.246171
  C      -8.317875      7.723841      4.998188
  C      -9.196288      7.954878      6.057831
  C      -8.853750      7.583584      7.363966
  C      -7.609885      6.990990      7.587507
  Br     -7.124939      6.451320      9.356930
  C      -6.715888      6.760124      6.550609
  C      -5.912369      2.536181      5.786648
  N      -6.882505      3.164504      6.391126
  C      -7.974746      3.523189      5.593747
  O      -7.890805      3.648269      4.366739
  C      -9.208502      3.891701      6.343989
  C      -9.354109      3.624041      7.713451
  C     -10.518946      4.008912      8.380838
  C     -11.530043      4.688988      7.698223
  C     -11.368557      4.952323      6.337904
  Br    -12.731990      5.913639      5.416495
  C     -10.232344      4.548383      5.649573
  H      -2.066762     -1.002394      5.590670
  H      -4.676099     -2.180795      1.998126
  H      -4.894273     -4.654453      2.296550
  H      -4.831857     -5.647979      4.577920
  H      -4.330179     -1.723167      6.279010
  H      -5.487297      4.293153      3.925085
  H      -8.585133      7.987295      3.974738
  H     -10.171248      8.410429      5.873298
  H      -9.550680      7.742310      8.193127
  H      -5.749985      6.297468      6.745675
  H      -6.055995      2.036091      4.813873
  H      -8.546696      3.125923      8.247520
  H     -10.642284      3.794602      9.446048
  H     -12.431317      5.012983      8.218060
  H     -10.111113      4.743511      4.598441
  N      -1.791402      2.456317      3.399450
  H      -1.004966      1.816330      3.259203
  H      -1.976498      2.950069      2.521655
74
Coordinates from ORCA-job orca E -13784.066248564386
  N      -1.901154      1.130930      5.941271
  Mo     -3.042168      2.505571      4.905969
  N      -4.650219      2.539357      6.255345
  C      -4.431498      3.277122      7.504349
  C      -2.962215      3.210880      7.854166
  N      -2.126776      3.540700      6.647046
  C      -0.737927      2.994672      6.799888
  C      -0.780112      1.456151      6.786448
  C      -2.111673      5.032043      6.380687
  C      -2.338751      5.292654      4.896333
  N      -3.450454      4.429867      4.468955
  H       0.167674      1.059059      6.390510
  H      -0.921238      1.037436      7.795071
  H      -0.153292      3.368645      5.949598
  H      -0.294013      3.380469      7.730123
  H      -2.590778      6.349481      4.726113
  H      -1.446883      5.034022      4.305088
  H      -2.933088      5.475875      6.956734
  H      -1.165281      5.457894      6.742911
  H      -5.036112      2.858371      8.323837
  H      -4.778219      4.317319      7.381523
  H      -2.702450      2.194806      8.172428
  H      -2.701929      3.905053      8.667676
  C      -2.442711      0.027077      5.460965
  N      -3.486812      0.398802      4.703913
  C      -4.352561     -0.328355      3.894269
  O      -4.995006      0.269438      3.035443
  C      -4.453427     -1.797314      4.115945
  C      -4.641109     -2.625074      2.999075
  C      -4.770653     -4.000431      3.172855
  C      -4.736113     -4.563512      4.452120
  C      -4.570397     -3.726572      5.556015
  Br     -4.554078     -4.472152      7.308235
  C      -4.423053     -2.349158      5.406251
  C      -4.689891      5.001884      4.260402
  N      -4.914669      6.251701      4.447313
  C      -6.169192      6.806321      4.116835
  O      -6.440501      7.067764      2.952901
  C      -7.072435      7.092383      5.265088
  C      -8.321361      7.682329      5.024421
  C      -9.203037      7.893404      6.082286
  C      -8.860185      7.512157      7.383445
  C      -7.615060      6.925539      7.606120
  Br     -7.130960      6.370109      9.369285
  C      -6.714317      6.718580      6.568095
  C      -5.911870      2.561203      5.773759
  N      -6.882615      3.188380      6.377767
  C      -7.976058      3.549013      5.581879
  O      -7.893343      3.681448      4.354166
  C      -9.210624      3.907789      6.332741
  C      -9.350191      3.637961      7.700893
  C     -10.514260      4.014829      8.368446
  C     -11.534598      4.685339      7.689608
  C     -11.376542      4.954618      6.328568
  Br    -12.743104      5.914920      5.406714
  C     -10.237656      4.562928      5.637943
  H      -2.080598     -0.999772      5.607242
  H      -4.685310     -2.177144      2.006450
  H      -4.907502     -4.649822      2.307150
  H      -4.847327     -5.639134      4.589599
  H      -4.340360     -1.713095      6.287495
  H      -5.469525      4.305975      3.914989
  H      -8.588058      7.954726      4.004326
  H     -10.180293      8.341807      5.899411
  H      -9.556709      7.659799      8.208051
  H      -5.743661      6.266345      6.760033
  H      -6.053686      2.061553      4.800615
  H      -8.537592      3.145330      8.233190
  H     -10.632025      3.799593      9.431872
  H     -12.438411      5.000091      8.211439
  H     -10.111437      4.773795      4.578387
  N      -1.792178      2.441058      3.390727
  H      -1.017590      1.787471      3.246952
  H      -1.974241      2.936569      2.513266
74
Coordinates from ORCA-job orca E -13784.066332162249
  N      -1.914310      1.144466      5.952026
  Mo     -3.041238      2.516573      4.905163
  N      -4.649061      2.573875      6.242898
  C      -4.431044      3.310848      7.492922
  C      -2.963428      3.239057      7.848261
  N      -2.123236      3.558008      6.643545
  C      -0.739232      3.004886      6.801662
  C      -0.792552      1.468290      6.795900
  C      -2.097510      5.045682      6.368729
  C      -2.309633      5.294925      4.881523
  N      -3.426921      4.440750      4.450487
  H       0.151719      1.063447      6.405117
  H      -0.938371      1.057282      7.804733
  H      -0.151316      3.370164      5.951512
  H      -0.293261      3.392914      7.729162
  H      -2.547534      6.352241      4.699924
  H      -1.415633      5.022102      4.301414
  H      -2.921188      5.497317      6.933770
  H      -1.152140      5.469478      6.736506
  H      -5.039927      2.893902      8.309544
  H      -4.772916      4.352883      7.370724
  H      -2.710003      2.224108      8.172050
  H      -2.702146      3.935978      8.659004
  C      -2.459811      0.040065      5.476303
  N      -3.503338      0.410389      4.719505
  C      -4.363929     -0.317396      3.904291
  O      -5.001497      0.279563      3.042361
  C      -4.470987     -1.785789      4.129767
  C      -4.652675     -2.615723      3.013789
  C      -4.784824     -3.989924      3.190265
  C      -4.759904     -4.549851      4.471419
  C      -4.601493     -3.711221      5.574347
  Br     -4.598436     -4.452495      7.328815
  C      -4.451253     -2.334852      5.421878
  C      -4.662640      5.023246      4.245880
  N      -4.880979      6.271404      4.443915
  C      -6.135422      6.834248      4.125587
  O      -6.398900      7.135037      2.969583
  C      -7.045466      7.076378      5.278499
  C      -8.306238      7.644477      5.049046
  C      -9.192113      7.814021      6.109841
  C      -8.842178      7.413229      7.404272
  C      -7.583427      6.852130      7.614376
  Br     -7.083640      6.276282      9.362530
  C      -6.678985      6.685770      6.573098
  C      -5.909100      2.596344      5.758235
  N      -6.880472      3.220092      6.363878
  C      -7.973655      3.583010      5.568784
  O      -7.888015      3.729841      4.343624
  C      -9.214026      3.919724      6.318583
  C      -9.352221      3.640564      7.685148
  C     -10.523692      3.995159      8.352389
  C     -11.553839      4.652010      7.675533
  C     -11.396208      4.932396      6.315599
  Br    -12.773860      5.879291      5.395928
  C     -10.248848      4.563627      5.624421
  H      -2.099235     -0.985230      5.624933
  H      -4.688583     -2.169961      2.019486
  H      -4.915663     -4.640746      2.325337
  H      -4.872754     -5.624210      4.610943
  H      -4.374140     -1.697398      6.302213
  H      -5.445152      4.334937      3.893939
  H      -8.575771      7.937814      4.031463
  H     -10.178270      8.244666      5.934955
  H      -9.542968      7.527435      8.232317
  H      -5.697545      6.254025      6.756211
  H      -6.050629      2.096928      4.784923
  H      -8.532574      3.158944      8.216043
  H     -10.638952      3.773668      9.413059
  H     -12.463491      4.949587      8.196791
  H     -10.122927      4.782986      4.564309
  N      -1.813907      2.421457      3.375502
  H      -1.070696      1.733995      3.216377
  H      -1.997236      2.917751      2.500162
74
Coordinates from ORCA-job orca E -13784.066556808255
  N      -1.924498      1.145464      5.963339
  Mo     -3.044688      2.516053      4.910272
  N      -4.661260      2.577436      6.231946
  C      -4.453644      3.304750      7.490555
  C      -2.987427      3.236378      7.857936
  N      -2.138505      3.558664      6.659650
  C      -0.753879      3.004781      6.821810
  C      -0.806329      1.467776      6.815201
  C      -2.114243      5.045276      6.383769
  C      -2.299368      5.289583      4.891389
  N      -3.417591      4.442405      4.446591
  H       0.142466      1.061525      6.429964
  H      -0.959979      1.056051      7.825059
  H      -0.162548      3.369537      5.972241
  H      -0.309393      3.391169      7.751483
  H      -2.525144      6.347965      4.699987
  H      -1.398186      5.006845      4.326253
  H      -2.952336      5.494739      6.930204
  H      -1.178224      5.474870      6.769319
  H      -5.068314      2.878002      8.298827
  H      -4.800074      4.345458      7.372152
  H      -2.733223      2.221931      8.184439
  H      -2.737438      3.933223      8.671926
  C      -2.465055      0.038937      5.484215
  N      -3.512408      0.405807      4.730498
  C      -4.352231     -0.326871      3.897799
  O      -4.984790      0.264678      3.029463
  C      -4.450407     -1.797972      4.117960
  C      -4.624262     -2.625827      2.998749
  C      -4.749854     -4.001415      3.169826
  C      -4.725119     -4.565168      4.448804
  C      -4.573228     -3.728839      5.554990
  Br     -4.568187     -4.475309      7.306226
  C      -4.430292     -2.351021      5.408057
  C      -4.648302      5.031514      4.233959
  N      -4.867688      6.276534      4.449033
  C      -6.121954      6.842628      4.135293
  O      -6.379298      7.156836      2.982347
  C      -7.041001      7.072254      5.289135
  C      -8.317528      7.605081      5.057032
  C      -9.200861      7.780637      6.115089
  C      -8.837438      7.415098      7.413662
  C      -7.569161      6.878225      7.630797
  Br     -7.057236      6.333759      9.390029
  C      -6.663458      6.711751      6.588675
  C      -5.918855      2.600582      5.738966
  N      -6.889528      3.224472      6.341906
  C      -7.987794      3.584632      5.549183
  O      -7.916185      3.715734      4.321692
  C      -9.218645      3.932979      6.312148
  C      -9.324366      3.701864      7.689989
  C     -10.482625      4.072660      8.368012
  C     -11.533435      4.696882      7.689945
  C     -11.408516      4.930002      6.318574
  Br    -12.814167      5.832648      5.394260
  C     -10.272608      4.547002      5.617144
  H      -2.095795     -0.986075      5.628308
  H      -4.660116     -2.176778      2.006205
  H      -4.875028     -4.650344      2.302134
  H      -4.832792     -5.640439      4.584011
  H      -4.358012     -1.715306      6.290637
  H      -5.428957      4.348617      3.866292
  H      -8.596323      7.874061      4.035886
  H     -10.196071      8.189181      5.934827
  H      -9.534310      7.537939      8.239699
  H      -5.670125      6.308121      6.775935
  H      -6.054527      2.105766      4.760213
  H      -8.489265      3.244648      8.219509
  H     -10.573291      3.886313      9.438358
  H     -12.436079      5.002860      8.219677
  H     -10.169177      4.733646      4.545118
  N      -1.858969      2.384503      3.347231
  H      -1.161324      1.660080      3.151334
  H      -2.052979      2.899425      2.483886
74
Coordinates from ORCA-job orca E -13784.066816846529
  N      -1.934200      1.148110      5.974050
  Mo     -3.050446      2.517420      4.922931
  N      -4.664612      2.590470      6.237661
  C      -4.460756      3.312234      7.500159
  C      -2.994882      3.244223      7.870889
  N      -2.143576      3.564292      6.673858
  C      -0.760104      3.007204      6.832400
  C      -0.815233      1.469305      6.825143
  C      -2.118069      5.049795      6.393658
  C      -2.286302      5.285926      4.898010
  N      -3.408804      4.445573      4.448156
  H       0.132513      1.061328      6.439604
  H      -0.970056      1.057451      7.834817
  H      -0.169579      3.369980      5.980379
  H      -0.311147      3.392501      7.760354
  H      -2.498740      6.345766      4.696765
  H      -1.382872      4.991176      4.342973
  H      -2.964301      5.500722      6.926646
  H      -1.188549      5.484606      6.788004
  H      -5.077520      2.880224      8.304146
  H      -4.810139      4.352140      7.384755
  H      -2.741841      2.229509      8.200569
  H      -2.749362      3.943011      8.685281
  C      -2.475651      0.039489      5.495700
  N      -3.530226      0.403748      4.751977
  C      -4.355558     -0.331778      3.906144
  O      -4.978626      0.258180      3.028834
  C      -4.441544     -1.804574      4.113588
  C      -4.603577     -2.623595      2.986444
  C      -4.723309     -4.001051      3.145001
  C      -4.703023     -4.575516      4.419283
  C      -4.560442     -3.747867      5.533266
  Br     -4.561980     -4.509452      7.278347
  C      -4.424051     -2.368258      5.398887
  C      -4.632239      5.044456      4.227798
  N      -4.843879      6.290632      4.451623
  C      -6.090246      6.869955      4.135108
  O      -6.338254      7.202831      2.985047
  C      -7.014991      7.087652      5.282568
  C      -8.300743      7.591142      5.042248
  C      -9.191714      7.752920      6.100622
  C      -8.821669      7.409919      7.404142
  C      -7.544447      6.900381      7.628335
  Br     -7.022964      6.386938      9.390935
  C      -6.634872      6.741533      6.589365
  C      -5.924798      2.608129      5.745481
  N      -6.898314      3.227004      6.348655
  C      -8.002530      3.574108      5.560020
  O      -7.932195      3.698719      4.330930
  C      -9.231139      3.928620      6.323601
  C      -9.324269      3.735182      7.708243
  C     -10.480387      4.113265      8.385121
  C     -11.542528      4.706076      7.698408
  C     -11.429897      4.902596      6.320251
  Br    -12.853369      5.759246      5.383804
  C     -10.295677      4.512507      5.621181
  H      -2.100160     -0.985281      5.632962
  H      -4.637747     -2.166328      1.997885
  H      -4.841552     -4.643073      2.271076
  H      -4.808043     -5.652724      4.544948
  H      -4.360568     -1.739864      6.287147
  H      -5.415040      4.368480      3.849174
  H      -8.586416      7.835073      4.023131
  H     -10.196263      8.135180      5.916268
  H      -9.519834      7.530008      8.228180
  H      -5.633643      6.363218      6.783481
  H      -6.055861      2.115371      4.768249
  H      -8.481215      3.300884      8.243083
  H     -10.561696      3.954544      9.461608
  H     -12.444872      5.015093      8.226457
  H     -10.200674      4.671501      4.542606
  N      -1.919278      2.349708      3.323039
  H      -1.270907      1.594174      3.090990
  H      -2.121992      2.884805      2.474578
74
Coordinates from ORCA-job orca E -13784.067166046316
  N      -1.943570      1.151419      5.973559
  Mo     -3.059749      2.520528      4.931047
  N      -4.668412      2.591326      6.240928
  C      -4.468745      3.304427      7.509368
  C      -3.003451      3.237072      7.883927
  N      -2.151761      3.563666      6.690950
  C      -0.768682      3.006001      6.843321
  C      -0.823341      1.469114      6.824753
  C      -2.127496      5.047773      6.415850
  C      -2.279740      5.285278      4.918852
  N      -3.402575      4.452186      4.455657
  H       0.123379      1.064892      6.435857
  H      -0.976868      1.050630      7.830656
  H      -0.179729      3.373860      5.993107
  H      -0.316380      3.384549      7.772121
  H      -2.482909      6.346174      4.715108
  H      -1.372347      4.985662      4.373516
  H      -2.981231      5.495480      6.938913
  H      -1.203990      5.485754      6.820911
  H      -5.087205      2.864499      8.307407
  H      -4.820581      4.343849      7.399496
  H      -2.749849      2.221509      8.209551
  H      -2.762424      3.932114      8.702794
  C      -2.482668      0.042596      5.491096
  N      -3.544773      0.403683      4.758726
  C      -4.357412     -0.336342      3.903590
  O      -4.977128      0.248358      3.021529
  C      -4.434044     -1.809629      4.108761
  C      -4.585161     -2.627607      2.979862
  C      -4.697947     -4.005646      3.136006
  C      -4.681039     -4.581803      4.409515
  C      -4.548174     -3.755231      5.525123
  Br     -4.554569     -4.519375      7.269372
  C      -4.418970     -2.374961      5.393156
  C      -4.618078      5.059736      4.221893
  N      -4.825742      6.305526      4.455165
  C      -6.065906      6.894592      4.134733
  O      -6.306832      7.240681      2.986521
  C      -6.995620      7.102888      5.277458
  C      -8.291008      7.578845      5.030542
  C      -9.185259      7.732901      6.088828
  C      -8.806411      7.414357      7.396817
  C      -7.517891      6.933905      7.624931
  Br     -6.987083      6.447161      9.394722
  C      -6.606195      6.780757      6.586908
  C      -5.927243      2.609574      5.743455
  N      -6.901760      3.226251      6.346454
  C      -8.008913      3.567100      5.558677
  O      -7.941668      3.686280      4.329585
  C      -9.235099      3.924826      6.325133
  C      -9.316185      3.760602      7.716320
  C     -10.470896      4.143059      8.396020
  C     -11.543430      4.710800      7.704612
  C     -11.443357      4.877819      6.320328
  Br    -12.884183      5.696954      5.378188
  C     -10.311070      4.482369      5.620323
  H      -2.098346     -0.979474      5.617931
  H      -4.617370     -2.169092      1.991921
  H      -4.808573     -4.646666      2.260568
  H      -4.781410     -5.659695      4.533359
  H      -4.363415     -1.747789      6.282506
  H      -5.399620      4.391870      3.828048
  H      -8.582261      7.806802      4.007731
  H     -10.198117      8.091649      5.900837
  H      -9.507822      7.528050      8.222723
  H      -5.596259      6.427259      6.785259
  H      -6.056266      2.118781      4.765316
  H      -8.464567      3.346085      8.252929
  H     -10.540354      4.010643      9.475586
  H     -12.443235      5.024350      8.232388
  H     -10.228689      4.613111      4.541109
  N      -1.983722      2.331591      3.296104
  H      -1.393366      1.540397      3.026394
  H      -2.190682      2.890209      2.464317
74
Coordinates from ORCA-job orca E -13784.067623649624
  N      -1.951070      1.157459      5.964635
  Mo     -3.068144      2.529560      4.938323
  N      -4.665563      2.596144      6.246440
  C      -4.467076      3.298923      7.521209
  C      -3.002673      3.228866      7.897432
  N      -2.153121      3.564361      6.708867
  C      -0.771799      3.003789      6.851143
  C      -0.828663      1.467758      6.816469
  C      -2.128002      5.046782      6.443315
  C      -2.267440      5.291211      4.946393
  N      -3.389066      4.466355      4.466455
  H       0.116892      1.066081      6.422898
  H      -0.981988      1.039644      7.818127
  H      -0.184866      3.379112      6.003741
  H      -0.314644      3.372226      7.781566
  H      -2.462789      6.353299      4.744991
  H      -1.356354      4.989878      4.409377
  H      -2.986126      5.491205      6.960545
  H      -1.208322      5.484754      6.857426
  H      -5.086621      2.851979      8.312952
  H      -4.818487      4.338715      7.418672
  H      -2.749722      2.211503      8.214009
  H      -2.762884      3.916365      8.722819
  C      -2.490352      0.050165      5.476872
  N      -3.560728      0.410279      4.759227
  C      -4.366921     -0.334408      3.899079
  O      -4.987200      0.245024      3.015565
  C      -4.440404     -1.807913      4.108915
  C      -4.583071     -2.629607      2.981816
  C      -4.690203     -4.007698      3.141550
  C      -4.677019     -4.580299      4.416825
  C      -4.553587     -3.750540      5.530594
  Br     -4.564603     -4.509759      7.277135
  C      -4.429505     -2.369958      5.394990
  C      -4.595312      5.083085      4.214461
  N      -4.799969      6.327869      4.455986
  C      -6.037167      6.922671      4.133936
  O      -6.271089      7.286746      2.988774
  C      -6.972428      7.114770      5.270326
  C      -8.276877      7.560811      5.015246
  C      -9.177502      7.697002      6.070414
  C      -8.794364      7.393973      7.382834
  C      -7.492429      6.949968      7.613845
  Br     -6.956398      6.485361      9.387444
  C      -6.575005      6.813012      6.579173
  C      -5.923332      2.617560      5.743975
  N      -6.897544      3.232563      6.347147
  C      -8.004921      3.571167      5.557259
  O      -7.937152      3.691142      4.330748
  C      -9.234455      3.919147      6.324825
  C      -9.308939      3.773150      7.719136
  C     -10.466613      4.151088      8.399697
  C     -11.548251      4.695601      7.704344
  C     -11.456913      4.841921      6.318495
  Br    -12.913519      5.626550      5.371740
  C     -10.321354      4.451465      5.618798
  H      -2.098225     -0.969343      5.591251
  H      -4.611692     -2.173933      1.992181
  H      -4.792912     -4.650932      2.267318
  H      -4.772019     -5.657899      4.543297
  H      -4.380092     -1.740539      6.282855
  H      -5.374700      4.423506      3.805204
  H      -8.569923      7.782437      3.986944
  H     -10.198202      8.029899      5.877901
  H      -9.503120      7.490084      8.209899
  H      -5.556403      6.486394      6.781615
  H      -6.051915      2.130345      4.762521
  H      -8.449789      3.377534      8.257696
  H     -10.530209      4.033931      9.482544
  H     -12.449745      5.005980      8.231015
  H     -10.246448      4.564693      4.541180
  N      -2.060068      2.329298      3.263882
  H      -1.531224      1.509683      2.957383
  H      -2.263101      2.917854      2.453363
74
Coordinates from ORCA-job orca E -13784.068272485969
  N      -1.956830      1.164374      5.941399
  Mo     -3.077338      2.544869      4.941875
  N      -4.657267      2.603338      6.254630
  C      -4.456022      3.296207      7.534649
  C      -2.992496      3.217144      7.910431
  N      -2.146272      3.563129      6.726007
  C      -0.768239      2.995663      6.853594
  C      -0.830054      1.461351      6.792800
  C      -2.115839      5.044483      6.475683
  C      -2.248414      5.304895      4.980371
  N      -3.368262      4.490344      4.482304
  H       0.112309      1.063761      6.389718
  H      -0.981097      1.017122      7.787098
  H      -0.183390      3.383148      6.011458
  H      -0.304680      3.347180      7.787325
  H      -2.437954      6.369291      4.788613
  H      -1.334490      5.005406      4.447246
  H      -2.973201      5.487339      6.994617
  H      -1.195254      5.476504      6.894991
  H      -5.077888      2.845737      8.320895
  H      -4.801385      4.338207      7.438779
  H      -2.743390      2.195913      8.213640
  H      -2.749974      3.892971      8.744412
  C      -2.499660      0.060772      5.447049
  N      -3.577846      0.423040      4.746498
  C      -4.385906     -0.328218      3.889879
  O      -5.012097      0.242602      3.007515
  C      -4.457672     -1.799924      4.114790
  C      -4.595711     -2.633459      2.995762
  C      -4.697861     -4.010413      3.169443
  C      -4.686050     -4.570133      4.450601
  C      -4.568777     -3.729055      5.556212
  Br     -4.581890     -4.470413      7.310534
  C      -4.448470     -2.349225      5.406568
  C      -4.564356      5.116393      4.210948
  N      -4.766789      6.360366      4.458214
  C      -6.004511      6.954766      4.134828
  O      -6.234088      7.334975      2.993357
  C      -6.948101      7.125240      5.264900
  C      -8.260462      7.542501      4.999849
  C      -9.172386      7.652410      6.048039
  C      -8.791435      7.355175      7.363151
  C      -7.478998      6.944172      7.601139
  Br     -6.950604      6.486600      9.379808
  C      -6.550562      6.831122      6.573372
  C      -5.913407      2.630339      5.746095
  N      -6.886583      3.245504      6.348101
  C      -7.991857      3.586388      5.553612
  O      -7.919559      3.716791      4.330646
  C      -9.228281      3.914124      6.318262
  C      -9.303972      3.766460      7.713808
  C     -10.468539      4.130218      8.393826
  C     -11.556300      4.659532      7.695831
  C     -11.464513      4.806425      6.308519
  Br    -12.932164      5.567945      5.358706
  C     -10.322045      4.431037      5.610724
  H      -2.101804     -0.956874      5.547374
  H      -4.622615     -2.188232      2.001042
  H      -4.795333     -4.662262      2.301333
  H      -4.776426     -5.646677      4.587759
  H      -4.402073     -1.711247      6.288339
  H      -5.342595      4.465550      3.789065
  H      -8.551111      7.764859      3.967098
  H     -10.199760      7.960451      5.849187
  H      -9.511106      7.426189      8.187132
  H      -5.526427      6.525005      6.782377
  H      -6.043791      2.146308      4.761632
  H      -8.439416      3.384674      8.254122
  H     -10.529290      4.019496      9.475394
  H     -12.461597      4.960755      8.220372
  H     -10.250292      4.539693      4.539594
  N      -2.145733      2.352757      3.224531
  H      -1.685004      1.504117      2.882490
  H      -2.340191      2.969878      2.435066
74
Coordinates from ORCA-job orca E -13784.069215705533
  N      -1.959113      1.170234      5.896081
  Mo     -3.085631      2.568277      4.938789
  N      -4.643747      2.617214      6.260951
  C      -4.434002      3.295845      7.547638
  C      -2.971566      3.196835      7.920851
  N      -2.128204      3.556145      6.741219
  C      -0.755464      2.976151      6.847611
  C      -0.825664      1.444775      6.746548
  C      -2.086086      5.037561      6.514581
  C      -2.217492      5.327753      5.022641
  N      -3.336016      4.527981      4.505889
  H       0.111141      1.053717      6.327360
  H      -0.972275      0.974845      7.728943
  H      -0.173068      3.382237      6.013492
  H      -0.283156      3.301008      7.786847
  H      -2.402064      6.396602      4.851184
  H      -1.301907      5.033717      4.487158
  H      -2.936984      5.480303      7.044482
  H      -1.159063      5.455612      6.935606
  H      -5.060947      2.844304      8.327396
  H      -4.765301      4.343013      7.460945
  H      -2.732019      2.168354      8.204608
  H      -2.721369      3.854203      8.767075
  C      -2.511519      0.073835      5.393406
  N      -3.596763      0.444150      4.713509
  C      -4.416284     -0.317061      3.870975
  O      -5.054658      0.240790      2.991802
  C      -4.487951     -1.784644      4.127021
  C      -4.626880     -2.643180      3.026363
  C      -4.722962     -4.017185      3.230287
  C      -4.707357     -4.549095      4.523420
  C      -4.592531     -3.683782      5.610654
  Br     -4.601520     -4.386430      7.380734
  C      -4.476323     -2.306434      5.430642
  C      -4.521918      5.162975      4.219355
  N      -4.720318      6.407298      4.468077
  C      -5.960599      6.995793      4.141754
  O      -6.188178      7.389431      3.004357
  C      -6.917536      7.137977      5.265273
  C      -8.234443      7.531783      4.984303
  C      -9.164229      7.606402      6.016555
  C      -8.796887      7.299071      7.333622
  C      -7.477289      6.917218      7.585859
  Br     -6.973264      6.451652      9.369746
  C      -6.529895      6.838006      6.572213
  C      -5.900435      2.651248      5.750103
  N      -6.872537      3.265290      6.352609
  C      -7.974969      3.611187      5.552277
  O      -7.892707      3.765197      4.334782
  C      -9.223354      3.903182      6.307537
  C      -9.307958      3.733090      7.699170
  C     -10.484144      4.071405      8.375283
  C     -11.575207      4.593376      7.675638
  C     -11.475341      4.760334      6.290771
  Br    -12.948050      5.511197      5.336789
  C     -10.320858      4.413205      5.598032
  H      -2.112143     -0.944105      5.478652
  H      -4.655636     -2.220558      2.021463
  H      -4.818235     -4.687887      2.376336
  H      -4.791755     -5.623033      4.683760
  H      -4.428876     -1.649834      6.298770
  H      -5.303105      4.521729      3.791093
  H      -8.513917      7.769603      3.945035
  H     -10.194934      7.893814      5.805242
  H      -9.533510      7.334186      8.147594
  H      -5.502953      6.546696      6.791075
  H      -6.033358      2.175179      4.759098
  H      -8.441066      3.359394      8.243130
  H     -10.550108      3.950506      9.455625
  H     -12.488714      4.876504      8.197219
  H     -10.242203      4.541072      4.532785
  N      -2.246206      2.416819      3.170853
  H      -1.847856      1.546378      2.798903
  H      -2.434011      3.056441      2.399581
74
Coordinates from ORCA-job orca E -13784.070372137316
  N      -1.962364      1.176196      5.847718
  Mo     -3.091839      2.594188      4.932555
  N      -4.631816      2.641440      6.260817
  C      -4.410559      3.301930      7.555720
  C      -2.948439      3.177181      7.924807
  N      -2.104685      3.548362      6.750612
  C      -0.738322      2.952636      6.834772
  C      -0.821335      1.423908      6.697072
  C      -2.046590      5.030379      6.549096
  C      -2.174152      5.350917      5.061453
  N      -3.294808      4.569859      4.530352
  H       0.110150      1.034192      6.261804
  H      -0.966761      0.930018      7.670017
  H      -0.157814      3.374419      6.006181
  H      -0.255892      3.250728      7.778641
  H      -2.348871      6.424702      4.910711
  H      -1.259134      5.058743      4.522457
  H      -2.890911      5.473807      7.088949
  H      -1.113341      5.431937      6.973816
  H      -5.043806      2.848487      8.328107
  H      -4.726002      4.355157      7.482112
  H      -2.721503      2.140667      8.188797
  H      -2.688670      3.814858      8.783349
  C      -2.528365      0.086771      5.338662
  N      -3.620140      0.467203      4.679411
  C      -4.449127     -0.306288      3.850512
  O      -5.095980      0.236899      2.970010
  C      -4.518754     -1.769365      4.141050
  C      -4.658904     -2.655889      3.061953
  C      -4.746851     -4.026008      3.299855
  C      -4.724656     -4.526284      4.605578
  C      -4.612376     -3.633705      5.671354
  Br     -4.613335     -4.292345      7.457872
  C      -4.502994     -2.259928      5.457256
  C      -4.472816      5.213085      4.238058
  N      -4.667855      6.457253      4.490572
  C      -5.911518      7.038313      4.161890
  O      -6.133412      7.448531      3.029354
  C      -6.884835      7.148922      5.277493
  C      -8.206163      7.515411      4.978854
  C      -9.156295      7.549804      5.992054
  C      -8.805294      7.230802      7.310481
  C      -7.481719      6.876581      7.582664
  Br     -7.004493      6.399963      9.372448
  C      -6.513220      6.835660      6.586134
  C      -5.890372      2.683338      5.749426
  N      -6.859703      3.296519      6.352300
  C      -7.960829      3.646777      5.545565
  O      -7.868160      3.824948      4.333423
  C      -9.221928      3.898201      6.290466
  C      -9.315785      3.706703      7.679876
  C     -10.503136      4.018429      8.349246
  C     -11.598948      4.526459      7.645411
  C     -11.491586      4.710204      6.261561
  Br    -12.971846      5.439950      5.299869
  C     -10.324186      4.395247      5.575667
  H      -2.130126     -0.933421      5.411577
  H      -4.691649     -2.258964      2.046358
  H      -4.840100     -4.718145      2.462586
  H      -4.801028     -5.596695      4.791871
  H      -4.454577     -1.582217      6.309414
  H      -5.257824      4.580576      3.804370
  H      -8.474048      7.760618      3.938304
  H     -10.190028      7.813990      5.765677
  H      -9.556744      7.232747      8.107817
  H      -5.484288      6.561160      6.817516
  H      -6.024275      2.218284      4.751823
  H      -8.445561      3.347516      8.229374
  H     -10.572566      3.893519      9.427030
  H     -12.520615      4.790289      8.162489
  H     -10.240066      4.538873      4.516491
  N      -2.362293      2.485278      3.113949
  H      -2.036321      1.594141      2.715791
  H      -2.548291      3.142452      2.358350
74
Coordinates from ORCA-job orca E -13784.071920167549
  N      -1.964707      1.177916      5.793557
  Mo     -3.098808      2.616446      4.918851
  N      -4.629022      2.662756      6.249820
  C      -4.398295      3.301184      7.554501
  C      -2.936246      3.145720      7.920976
  N      -2.084511      3.531026      6.754928
  C      -0.722734      2.919438      6.820147
  C      -0.816149      1.395617      6.643033
  C      -2.008486      5.015554      6.586132
  C      -2.128994      5.371570      5.104668
  N      -3.253309      4.611875      4.562444
  H       0.110218      1.010166      6.189788
  H      -0.958710      0.875769      7.604739
  H      -0.142437      3.358405      5.998242
  H      -0.232682      3.187549      7.770252
  H      -2.292680      6.451398      4.977900
  H      -1.214931      5.082096      4.559347
  H      -2.848190      5.458367      7.135977
  H      -1.070096      5.396666      7.019555
  H      -5.040302      2.843201      8.318314
  H      -4.698548      4.360488      7.497448
  H      -2.724502      2.099474      8.164007
  H      -2.668858      3.760343      8.793967
  C      -2.543210      0.095770      5.277188
  N      -3.639613      0.485432      4.633824
  C      -4.473578     -0.305258      3.820570
  O      -5.127531      0.217172      2.933607
  C      -4.534583     -1.761485      4.150219
  C      -4.676192     -2.680364      3.098134
  C      -4.753727     -4.044785      3.376640
  C      -4.721116     -4.507208      4.696391
  C      -4.609658     -3.582082      5.735276
  Br     -4.598904     -4.188376      7.540197
  C      -4.510131     -2.213829      5.480368
  C      -4.426319      5.260164      4.272449
  N      -4.620521      6.505892      4.526061
  C      -5.863441      7.079624      4.185662
  O      -6.077840      7.495128      3.054676
  C      -6.855087      7.168476      5.292348
  C      -8.178208      7.519131      4.978332
  C      -9.147895      7.519883      5.973667
  C      -8.813458      7.186985      7.289593
  C      -7.489853      6.848192      7.580950
  Br     -7.033412      6.361826      9.372741
  C      -6.503359      6.835333      6.602763
  C      -5.889325      2.714234      5.739056
  N      -6.857236      3.325751      6.345841
  C      -7.963473      3.676054      5.539544
  O      -7.864052      3.877456      4.330416
  C      -9.231214      3.893770      6.275630
  C      -9.324314      3.689702      7.658360
  C     -10.518917      3.976721      8.322998
  C     -11.623705      4.467102      7.618530
  C     -11.514253      4.665119      6.235235
  Br    -13.003878      5.372027      5.266599
  C     -10.338590      4.380407      5.555508
  H      -2.147198     -0.926766      5.343264
  H      -4.717690     -2.314454      2.071089
  H      -4.847365     -4.762741      2.560505
  H      -4.789602     -5.573463      4.913951
  H      -4.460855     -1.510714      6.312204
  H      -5.214366      4.634010      3.833105
  H      -8.432392      7.772387      3.938994
  H     -10.182923      7.769955      5.732856
  H      -9.577185      7.163878      8.069510
  H      -5.474484      6.569050      6.845405
  H      -6.021662      2.261434      4.736358
  H      -8.449448      3.345952      8.212121
  H     -10.590059      3.845986      9.401328
  H     -12.553328      4.709698      8.135261
  H     -10.247541      4.550000      4.493664
  N      -2.481023      2.564633      3.057006
  H      -2.229265      1.654111      2.638758
  H      -2.667485      3.236931      2.313684
74
Coordinates from ORCA-job orca E -13784.073674066107
  N      -1.962824      1.182014      5.755560
  Mo     -3.103665      2.632086      4.914934
  N      -4.624478      2.686900      6.250128
  C      -4.381467      3.307645      7.559992
  C      -2.917255      3.125881      7.917791
  N      -2.060207      3.519942      6.754940
  C      -0.701892      2.896602      6.801234
  C      -0.804975      1.377212      6.598607
  C      -1.969267      5.007763      6.613585
  C      -2.085426      5.385533      5.138882
  N      -3.216320      4.642382      4.594021
  H       0.114562      0.993751      6.128548
  H      -0.941549      0.841222      7.552987
  H      -0.125107      3.346214      5.980908
  H      -0.201927      3.142848      7.752169
  H      -2.237423      6.469053      5.026296
  H      -1.175455      5.096113      4.587910
  H      -2.805681      5.450331      7.168759
  H      -1.029096      5.372169      7.055621
  H      -5.027481      2.845039      8.320260
  H      -4.672564      4.371170      7.519198
  H      -2.718269      2.071499      8.145251
  H      -2.641279      3.723972      8.800389
  C      -2.554943      0.102169      5.240221
  N      -3.659401      0.495421      4.614539
  C      -4.497958     -0.309224      3.814551
  O      -5.153997      0.199141      2.920292
  C      -4.548999     -1.762407      4.160546
  C      -4.690719     -2.695800      3.121808
  C      -4.756129     -4.056629      3.418215
  C      -4.711152     -4.501291      4.743063
  C      -4.601591     -3.561235      5.768887
  Br     -4.575294     -4.143774      7.581047
  C      -4.514795     -2.196602      5.495843
  C      -4.384234      5.294729      4.301618
  N      -4.580529      6.541496      4.556743
  C      -5.818690      7.114165      4.201469
  O      -6.010984      7.540571      3.071604
  C      -6.834743      7.185667      5.296054
  C      -8.157568      7.521729      4.965512
  C      -9.142393      7.508182      5.943440
  C      -8.826387      7.168127      7.262446
  C      -7.508139      6.835622      7.576813
  Br     -7.069161      6.342458      9.374198
  C      -6.505018      6.841880      6.613039
  C      -5.888954      2.745039      5.745070
  N      -6.851737      3.355410      6.355524
  C      -7.961588      3.701676      5.548903
  O      -7.849950      3.922512      4.342303
  C      -9.239368      3.892422      6.276973
  C      -9.347444      3.678441      7.661135
  C     -10.550627      3.948977      8.311122
  C     -11.652445      4.423606      7.593105
  C     -11.533720      4.618775      6.213321
  Br    -13.025322      5.293292      5.231141
  C     -10.345360      4.360135      5.545678
  H      -2.160952     -0.923823      5.301473
  H      -4.741814     -2.344174      2.090735
  H      -4.849255     -4.786589      2.612590
  H      -4.769310     -5.564937      4.974598
  H      -4.465712     -1.481414      6.317459
  H      -5.169435      4.667954      3.852176
  H      -8.396584      7.771213      3.928866
  H     -10.174856      7.749904      5.685540
  H      -9.598820      7.136193      8.025590
  H      -5.478375      6.584812      6.870172
  H      -6.019098      2.302508      4.742902
  H      -8.475413      3.349408      8.225969
  H     -10.632629      3.817194      9.390625
  H     -12.588522      4.653569      8.098493
  H     -10.241581      4.539790      4.481755
  N      -2.605573      2.606638      3.021276
  H      -2.434778      1.690307      2.586451
  H      -2.792354      3.296296      2.296163
74
Coordinates from ORCA-job orca E -13784.075453660098
  N      -1.957552      1.184044      5.740806
  Mo     -3.112411      2.629468      4.915173
  N      -4.635658      2.681615      6.244297
  C      -4.397628      3.291089      7.558402
  C      -2.933326      3.100356      7.919782
  N      -2.066540      3.507299      6.764682
  C      -0.704730      2.885597      6.810319
  C      -0.800623      1.369917      6.591660
  C      -1.974089      4.998909      6.648897
  C      -2.078544      5.389646      5.179346
  N      -3.206138      4.650903      4.623332
  H       0.123150      0.992707      6.118424
  H      -0.937790      0.824007      7.542439
  H      -0.126573      3.345309      5.995099
  H      -0.207687      3.119836      7.766288
  H      -2.230716      6.473971      5.073040
  H      -1.165128      5.108420      4.631221
  H      -2.816845      5.436106      7.199778
  H      -1.040003      5.354246      7.108602
  H      -5.046936      2.819967      8.314221
  H      -4.692191      4.354250      7.527186
  H      -2.737383      2.041565      8.136175
  H      -2.662910      3.686465      8.811935
  C      -2.546483      0.101690      5.225342
  N      -3.654977      0.486051      4.600328
  C      -4.484533     -0.330955      3.805238
  O      -5.139586      0.166214      2.902389
  C      -4.525657     -1.783461      4.151425
  C      -4.663855     -2.717685      3.114465
  C      -4.724087     -4.078262      3.412313
  C      -4.674707     -4.521747      4.737395
  C      -4.566913     -3.579519      5.761524
  Br     -4.533335     -4.161059      7.574279
  C      -4.486888     -2.215173      5.486915
  C      -4.367851      5.302176      4.311800
  N      -4.571820      6.550770      4.563288
  C      -5.799640      7.128846      4.185924
  O      -5.972226      7.553247      3.051925
  C      -6.827457      7.214001      5.265536
  C      -8.147486      7.553513      4.928012
  C      -9.138159      7.544776      5.907756
  C      -8.826129      7.211587      7.229169
  C      -7.510023      6.879067      7.549054
  Br     -7.060276      6.400238      9.345273
  C      -6.506564      6.874322      6.588732
  C      -5.901110      2.743579      5.740115
  N      -6.861823      3.354013      6.356541
  C      -7.979127      3.698743      5.561072
  O      -7.870586      3.925805      4.353426
  C      -9.249555      3.895279      6.297828
  C      -9.343079      3.696207      7.679970
  C     -10.542932      3.961936      8.335609
  C     -11.654840      4.419409      7.623256
  C     -11.543460      4.611305      6.239187
  Br    -13.044772      5.269041      5.260905
  C     -10.358035      4.357956      5.567868
  H      -2.147069     -0.922916      5.289615
  H      -4.719566     -2.366705      2.083843
  H      -4.816518     -4.810055      2.608232
  H      -4.728511     -5.585726      4.970401
  H      -4.439142     -1.497332      6.306307
  H      -5.141122      4.669034      3.844608
  H      -8.380305      7.792504      3.894525
  H     -10.170550      7.786500      5.645319
  H      -9.600228      7.187787      7.991101
  H      -5.481910      6.616403      6.852719
  H      -6.024733      2.306905      4.735966
  H      -8.465178      3.376592      8.240147
  H     -10.616958      3.835668      9.416081
  H     -12.592855      4.639411      8.135772
  H     -10.255506      4.541789      4.495192
  N      -2.695262      2.610918      3.006008
  H      -2.597666      1.696389      2.557784
  H      -2.874145      3.322104      2.298441
74
Coordinates from ORCA-job orca E -13784.077089210470
  N      -1.956519      1.190321      5.727648
  Mo     -3.123820      2.630494      4.919832
  N      -4.641292      2.678348      6.247877
  C      -4.401710      3.280199      7.564454
  C      -2.938006      3.081569      7.924903
  N      -2.069784      3.499225      6.776100
  C      -0.707670      2.880616      6.817801
  C      -0.800700      1.369456      6.581678
  C      -1.975430      4.992132      6.679708
  C      -2.071672      5.393625      5.214615
  N      -3.195673      4.658162      4.646852
  H       0.121581      1.001350      6.104064
  H      -0.936274      0.813241      7.523497
  H      -0.130115      3.350472      6.009304
  H      -0.211841      3.104523      7.775757
  H      -2.224935      6.478323      5.111976
  H      -1.154206      5.118747      4.670018
  H      -2.820798      5.425654      7.229103
  H      -1.044211      5.339493      7.150288
  H      -5.050328      2.804287      8.317470
  H      -4.696098      4.343781      7.541565
  H      -2.745478      2.019892      8.128730
  H      -2.667701      3.656734      8.824321
  C      -2.543685      0.105115      5.215742
  N      -3.655085      0.481239      4.591782
  C      -4.479844     -0.344177      3.803078
  O      -5.134458      0.145751      2.894783
  C      -4.514076     -1.795735      4.147824
  C      -4.648131     -2.727979      3.109612
  C      -4.703482     -4.088369      3.405297
  C      -4.652304     -4.533769      4.729680
  C      -4.547941     -3.593108      5.755115
  Br     -4.511946     -4.178342      7.567362
  C      -4.473080     -2.228625      5.482652
  C      -4.348344      5.311585      4.312708
  N      -4.555438      6.560885      4.559469
  C      -5.775143      7.143754      4.165992
  O      -5.933536      7.568252      3.029834
  C      -6.815156      7.233734      5.233377
  C      -8.132196      7.571521      4.886938
  C      -9.128359      7.568659      5.862450
  C      -8.825669      7.241314      7.187226
  C      -7.513069      6.909802      7.516730
  Br     -7.068623      6.436965      9.315748
  C      -6.504241      6.901391      6.561141
  C      -5.906679      2.743640      5.742680
  N      -6.864483      3.356307      6.360324
  C      -7.983665      3.701982      5.571464
  O      -7.876165      3.937441      4.366096
  C      -9.253269      3.895151      6.316119
  C      -9.343486      3.692624      7.699023
  C     -10.542857      3.951986      8.359147
  C     -11.656439      4.408373      7.649856
  C     -11.552018      4.597742      6.270215
  Br    -13.059015      5.250977      5.300491
  C     -10.366450      4.351482      5.594299
  H      -2.140599     -0.917429      5.281078
  H      -4.705744     -2.375031      2.080003
  H      -4.793609     -4.819125      2.600334
  H      -4.702518     -5.598300      4.961327
  H      -4.427890     -1.511506      6.302222
  H      -5.112601      4.677332      3.832248
  H      -8.356738      7.808642      3.851259
  H     -10.158072      7.810032      5.592539
  H      -9.604726      7.222256      7.945179
  H      -5.481594      6.646437      6.833203
  H      -6.030881      2.307934      4.739417
  H      -8.463602      3.372929      8.255230
  H     -10.616168      3.817080      9.442782
  H     -12.592421      4.624944      8.163196
  H     -10.265274      4.538880      4.520408
  N      -2.775445      2.615610      3.001803
  H      -2.756390      1.700642      2.542272
  H      -2.938160      3.347333      2.310712
74
Coordinates from ORCA-job orca E -13784.078778918432
  N      -1.949827      1.195942      5.722491
  Mo     -3.133361      2.623806      4.921848
  N      -4.656612      2.669465      6.237936
  C      -4.421127      3.264752      7.558315
  C      -2.961026      3.063402      7.927487
  N      -2.086263      3.491582      6.788642
  C      -0.721544      2.882607      6.839280
  C      -0.804955      1.374160      6.591649
  C      -1.995800      4.986127      6.707596
  C      -2.076308      5.394518      5.245566
  N      -3.190210      4.653493      4.663881
  H       0.122768      1.014709      6.120943
  H      -0.949075      0.810768      7.526229
  H      -0.139481      3.361379      6.039945
  H      -0.236345      3.103401      7.802657
  H      -2.237040      6.477797      5.141375
  H      -1.150861      5.129391      4.709668
  H      -2.849701      5.412766      7.248321
  H      -1.072294      5.329505      7.195293
  H      -5.071743      2.784826      8.306300
  H      -4.715848      4.328057      7.539870
  H      -2.770426      2.000034      8.123159
  H      -2.697790      3.630950      8.833954
  C      -2.527830      0.104989      5.216791
  N      -3.637676      0.466934      4.582346
  C      -4.450125     -0.364586      3.794413
  O      -5.099715      0.120859      2.877642
  C      -4.483030     -1.816133      4.135992
  C      -4.615852     -2.744980      3.094709
  C      -4.672171     -4.105361      3.386208
  C      -4.621215     -4.554307      4.709166
  C      -4.516690     -3.617235      5.737519
  Br     -4.478672     -4.208458      7.547961
  C      -4.441885     -2.252505      5.469670
  C      -4.335230      5.305542      4.302358
  N      -4.546298      6.553273      4.545403
  C      -5.758431      7.144843      4.141164
  O      -5.904681      7.572123      3.004044
  C      -6.807007      7.243210      5.199081
  C      -8.117894      7.592151      4.845307
  C      -9.115038      7.607440      5.817504
  C      -8.824037      7.278681      7.147802
  C      -7.515820      6.938942      7.483481
  Br     -7.081037      6.465960      9.283473
  C      -6.503833      6.919462      6.530191
  C      -5.923277      2.735932      5.732621
  N      -6.877895      3.350593      6.352229
  C      -7.998566      3.704755      5.574057
  O      -7.901962      3.946117      4.369777
  C      -9.258763      3.907283      6.335890
  C      -9.333485      3.700783      7.721283
  C     -10.524214      3.959211      8.396656
  C     -11.645638      4.419507      7.702990
  C     -11.556361      4.616046      6.322867
  Br    -13.075054      5.275795      5.378011
  C     -10.378785      4.369591      5.630928
  H      -2.120492     -0.914822      5.292387
  H      -4.672684     -2.387712      2.066670
  H      -4.761716     -4.833687      2.579209
  H      -4.671129     -5.618905      4.937666
  H      -4.396229     -1.537214      6.290571
  H      -5.088316      4.667849      3.808871
  H      -8.336030      7.830707      3.805916
  H     -10.140079      7.857786      5.542042
  H      -9.608507      7.269296      7.905928
  H      -5.483817      6.661944      6.808708
  H      -6.044875      2.303649      4.725318
  H      -8.447509      3.373939      8.263385
  H     -10.583817      3.818510      9.478238
  H     -12.576467      4.631941      8.228519
  H     -10.291051      4.554766      4.558538
  N      -2.842170      2.603210      2.998493
  H      -2.887367      1.699865      2.527353
  H      -2.988156      3.355856      2.327274
74
Coordinates from ORCA-job orca E -13784.080352774763
  N      -1.946920      1.205092      5.701375
  Mo     -3.144331      2.628059      4.915519
  N      -4.666607      2.665878      6.223676
  C      -4.431361      3.250456      7.550110
  C      -2.974802      3.040840      7.924683
  N      -2.095609      3.482434      6.797648
  C      -0.730758      2.879156      6.850737
  C      -0.810645      1.374933      6.583631
  C      -2.006175      4.976141      6.736221
  C      -2.072217      5.400041      5.278692
  N      -3.176232      4.658779      4.680775
  H       0.121194      1.021651      6.116610
  H      -0.964876      0.799575      7.509252
  H      -0.143998      3.369260      6.062546
  H      -0.253655      3.091053      7.819892
  H      -2.238595      6.482131      5.180612
  H      -1.140000      5.145146      4.749858
  H      -2.865811      5.394645      7.272880
  H      -1.087634      5.313105      7.238267
  H      -5.085171      2.766564      8.291191
  H      -4.720795      4.314921      7.539205
  H      -2.788389      1.975486      8.106294
  H      -2.714514      3.595241      8.839905
  C      -2.519677      0.111411      5.198553
  N      -3.628771      0.463294      4.559569
  C      -4.433526     -0.377273      3.775739
  O      -5.083766      0.097551      2.854058
  C      -4.465839     -1.826055      4.130584
  C      -4.598209     -2.764484      3.097224
  C      -4.653962     -4.122111      3.400997
  C      -4.602652     -4.559038      4.728073
  C      -4.498536     -3.613359      5.748285
  Br     -4.458684     -4.188503      7.563871
  C      -4.424400     -2.251045      5.468405
  C      -4.314978      5.311590      4.298665
  N      -4.529681      6.556780      4.541710
  C      -5.738925      7.150687      4.131832
  O      -5.880356      7.580859      2.994679
  C      -6.791051      7.251157      5.184311
  C      -8.098350      7.607302      4.824773
  C      -9.100632      7.623553      5.794031
  C      -8.817184      7.294643      7.123357
  C      -7.511005      6.949901      7.464199
  Br     -7.092082      6.466134      9.266288
  C      -6.495389      6.925722      6.516394
  C      -5.932255      2.737683      5.713943
  N      -6.884148      3.354201      6.334458
  C      -8.006392      3.716145      5.563457
  O      -7.919523      3.964348      4.361420
  C      -9.261973      3.913483      6.337372
  C      -9.323759      3.698611      7.721609
  C     -10.511343      3.945740      8.410624
  C     -11.639776      4.409164      7.729883
  C     -11.562199      4.618596      6.350480
  Br    -13.089331      5.285993      5.423296
  C     -10.390010      4.378699      5.646624
  H      -2.109830     -0.905482      5.281790
  H      -4.654417     -2.415727      2.065981
  H      -4.742338     -4.857460      2.600519
  H      -4.651395     -5.621126      4.965977
  H      -4.379073     -1.528790      6.283004
  H      -5.060614      4.676497      3.794181
  H      -8.312536      7.849873      3.783518
  H     -10.123875      7.878419      5.515208
  H      -9.604767      7.291677      7.876213
  H      -5.478144      6.662915      6.800653
  H      -6.054966      2.306134      4.705496
  H      -8.431856      3.368447      8.251912
  H     -10.561628      3.793568      9.490985
  H     -12.566477      4.614287      8.264013
  H     -10.313326      4.568939      4.577528
  N      -2.916082      2.619069      2.985291
  H      -3.032332      1.723813      2.505668
  H      -3.043528      3.389849      2.330748
74
Coordinates from ORCA-job orca E -13784.081851623154
  N      -1.939549      1.214343      5.678093
  Mo     -3.152867      2.633220      4.903631
  N      -4.679248      2.665838      6.201435
  C      -4.446914      3.238588      7.535011
  C      -2.995251      3.020089      7.918556
  N      -2.107313      3.474357      6.804971
  C      -0.741610      2.876743      6.864502
  C      -0.815366      1.376942      6.576885
  C      -2.019678      4.967812      6.760440
  C      -2.066284      5.406381      5.305769
  N      -3.157702      4.661803      4.692023
  H       0.122162      1.030132      6.117183
  H      -0.982446      0.789581      7.492570
  H      -0.147456      3.378307      6.089295
  H      -0.276099      3.080770      7.841059
  H      -2.239749      6.487666      5.213035
  H      -1.126044      5.161638      4.785973
  H      -2.887723      5.378729      7.289896
  H      -1.108117      5.300537      7.278260
  H      -5.107457      2.751830      8.267439
  H      -4.728867      4.304401      7.529970
  H      -2.813981      1.952345      8.087884
  H      -2.740721      3.561922      8.842921
  C      -2.507576      0.116006      5.181091
  N      -3.614549      0.456534      4.535678
  C      -4.412448     -0.393687      3.755644
  O      -5.058463      0.070054      2.824807
  C      -4.443524     -1.838831      4.125442
  C      -4.577697     -2.788681      3.101824
  C      -4.635545     -4.143186      3.420188
  C      -4.583560     -4.565848      4.752046
  C      -4.475420     -3.609558      5.762158
  Br     -4.433047     -4.165047      7.583703
  C      -4.399555     -2.250144      5.467655
  C      -4.293260      5.314773      4.292286
  N      -4.512705      6.557266      4.537510
  C      -5.721186      7.151809      4.126687
  O      -5.860448      7.584063      2.990170
  C      -6.774676      7.252071      5.179058
  C      -8.077529      7.622599      4.816349
  C      -9.081862      7.649376      5.778981
  C      -8.809526      7.308344      7.108206
  C      -7.507142      6.948870      7.452996
  Br     -7.109129      6.452795      9.252708
  C      -6.486213      6.920231      6.509630
  C      -5.944672      2.743085      5.687848
  N      -6.894131      3.359001      6.311329
  C      -8.020483      3.727127      5.549570
  O      -7.946431      3.979840      4.348205
  C      -9.268297      3.922593      6.335473
  C      -9.316867      3.695569      7.719626
  C     -10.496964      3.936214      8.421082
  C     -11.632318      4.405318      7.755745
  C     -11.567993      4.629751      6.377194
  Br    -13.104371      5.305827      5.472092
  C     -10.403146      4.395625      5.658896
  H      -2.097289     -0.899095      5.278422
  H      -4.634610     -2.450571      2.067002
  H      -4.726371     -4.887099      2.627673
  H      -4.635214     -5.625679      5.001480
  H      -4.352617     -1.519812      6.275094
  H      -5.033077      4.681704      3.779020
  H      -8.287182      7.872691      3.774259
  H     -10.101251      7.917321      5.497450
  H      -9.603183      7.308579      7.859498
  H      -5.471902      6.647687      6.797128
  H      -6.068382      2.311664      4.679447
  H      -8.420595      3.357451      8.237969
  H     -10.536621      3.771538      9.498516
  H     -12.555054      4.601586      8.301347
  H     -10.339313      4.591872      4.592945
  N      -2.985599      2.635995      2.965642
  H      -3.163550      1.753059      2.477656
  H      -3.092624      3.424249      2.327804
74
Coordinates from ORCA-job orca E -13784.083270383964
  N      -1.931388      1.226219      5.649549
  Mo     -3.159179      2.645133      4.893551
  N      -4.683885      2.671608      6.185147
  C      -4.454445      3.228656      7.526424
  C      -3.005734      2.998886      7.914923
  N      -2.110663      3.466691      6.813261
  C      -0.744900      2.870954      6.871924
  C      -0.815017      1.377464      6.560650
  C      -2.022789      4.959440      6.786445
  C      -2.052055      5.412992      5.334904
  N      -3.134194      4.670325      4.704122
  H       0.126570      1.036546      6.104800
  H      -0.991293      0.776841      7.466083
  H      -0.145841      3.384640      6.108483
  H      -0.285663      3.062433      7.854025
  H      -2.228312      6.494349      5.250252
  H      -1.105359      5.175534      4.824050
  H      -2.897060      5.365158      7.309970
  H      -1.117008      5.287353      7.317353
  H      -5.122129      2.737644      8.249672
  H      -4.729160      4.296003      7.529895
  H      -2.829668      1.927911      8.069649
  H      -2.755172      3.525736      8.849069
  C      -2.500218      0.124750      5.157553
  N      -3.608116      0.458511      4.512307
  C      -4.402513     -0.400452      3.735321
  O      -5.043692      0.054044      2.796324
  C      -4.436197     -1.842133      4.122200
  C      -4.571076     -2.804711      3.110329
  C      -4.629003     -4.155248      3.445087
  C      -4.576522     -4.561622      4.782001
  C      -4.467687     -3.593536      5.780411
  Br     -4.422982     -4.126093      7.608501
  C      -4.392171     -2.237960      5.469152
  C      -4.265441      5.326367      4.290062
  N      -4.488692      6.567338      4.538322
  C      -5.693997      7.162137      4.121569
  O      -5.826576      7.597713      2.985345
  C      -6.752187      7.255363      5.169569
  C      -8.052092      7.628979      4.799083
  C      -9.064995      7.652004      5.754989
  C      -8.801912      7.307954      7.083351
  C      -7.502603      6.943375      7.436694
  Br     -7.125657      6.433381      9.239725
  C      -6.474489      6.916164      6.500918
  C      -5.950412      2.755632      5.670896
  N      -6.897099      3.367314      6.301767
  C      -8.028777      3.738532      5.547134
  O      -7.962036      3.997293      4.346525
  C      -9.273797      3.922977      6.340052
  C      -9.315027      3.687950      7.722052
  C     -10.494707      3.914838      8.431117
  C     -11.634651      4.383600      7.774117
  C     -11.575791      4.620771      6.396126
  Br    -13.117569      5.298089      5.501820
  C     -10.414046      4.395096      5.671566
  H      -2.089535     -0.889223      5.263951
  H      -4.627222     -2.479123      2.071332
  H      -4.719694     -4.908398      2.661598
  H      -4.627768     -5.617844      5.044195
  H      -4.344693     -1.498454      6.268327
  H      -4.999698      4.695818      3.766297
  H      -8.253744      7.884553      3.755640
  H     -10.081681      7.924736      5.467672
  H      -9.599210      7.311703      7.826654
  H      -5.463378      6.639387      6.795474
  H      -6.075385      2.328300      4.659980
  H      -8.414849      3.350706      8.233110
  H     -10.529473      3.740791      9.506233
  H     -12.555964      4.570564      8.324644
  H     -10.356268      4.599168      4.606295
  N      -3.068497      2.660260      2.950400
  H      -3.310928      1.795496      2.460861
  H      -3.158382      3.461499      2.328178
74
Coordinates from ORCA-job orca E -13784.084653532240
  N      -1.921543      1.238289      5.624956
  Mo     -3.165575      2.656145      4.884990
  N      -4.685545      2.675418      6.175858
  C      -4.460925      3.218724      7.523859
  C      -3.013916      2.982940      7.914193
  N      -2.115391      3.463733      6.821511
  C      -0.748661      2.870985      6.877698
  C      -0.812898      1.381604      6.547655
  C      -2.029795      4.955811      6.806072
  C      -2.042459      5.418772      5.355965
  N      -3.114737      4.676237      4.708157
  H       0.133581      1.045254      6.096666
  H      -0.996960      0.770408      7.445802
  H      -0.146763      3.395498      6.122978
  H      -0.294037      3.052814      7.864282
  H      -2.222164      6.500249      5.277998
  H      -1.089281      5.187620      4.855316
  H      -2.909926      5.358197      7.322629
  H      -1.129980      5.283958      7.346649
  H      -5.133728      2.723011      8.238975
  H      -4.732013      4.286702      7.534969
  H      -2.839241      1.909449      8.055530
  H      -2.767716      3.497205      8.856960
  C      -2.491304      0.131731      5.140796
  N      -3.599954      0.458124      4.495244
  C      -4.389547     -0.407984      3.718999
  O      -5.021003      0.039380      2.769849
  C      -4.426890     -1.845947      4.118713
  C      -4.563156     -2.817596      3.115681
  C      -4.624459     -4.165453      3.462293
  C      -4.573744     -4.560268      4.802919
  C      -4.462430     -3.583419      5.792632
  Br     -4.419359     -4.099331      7.625704
  C      -4.384217     -2.230431      5.468922
  C      -4.242368      5.336550      4.283824
  N      -4.469181      6.575699      4.538222
  C      -5.673941      7.168881      4.118639
  O      -5.803598      7.604627      2.982499
  C      -6.733414      7.257838      5.164904
  C      -8.030587      7.636364      4.788973
  C      -9.048524      7.662032      5.739285
  C      -8.791630      7.313769      7.068548
  C      -7.495083      6.942268      7.427000
  Br     -7.130238      6.429843      9.230209
  C      -6.462864      6.912125      6.496696
  C      -5.953242      2.763790      5.660660
  N      -6.897603      3.370432      6.296800
  C      -8.034764      3.740112      5.546809
  O      -7.972939      3.999141      4.345629
  C      -9.276895      3.918793      6.342686
  C      -9.315356      3.678067      7.724267
  C     -10.493213      3.899668      8.435346
  C     -11.634656      4.369328      7.782451
  C     -11.579140      4.612174      6.405608
  Br    -13.122788      5.291220      5.516657
  C     -10.418688      4.391704      5.676707
  H      -2.078728     -0.880554      5.257410
  H      -4.617690     -2.501415      2.073652
  H      -4.716903     -4.925209      2.685264
  H      -4.628286     -5.614322      5.074595
  H      -4.335733     -1.484418      6.262130
  H      -4.972613      4.709129      3.750321
  H      -8.226133      7.892246      3.746776
  H     -10.063015      7.940585      5.448883
  H      -9.591958      7.319968      7.809129
  H      -5.454258      6.630491      6.795364
  H      -6.080741      2.337902      4.651152
  H      -8.414453      3.339228      8.232976
  H     -10.526652      3.718324      9.509996
  H     -12.555302      4.550933      8.335411
  H     -10.363888      4.600249      4.610191
  N      -3.150708      2.672879      2.939366
  H      -3.456694      1.824610      2.453396
  H      -3.223244      3.483992      2.327172
74
Coordinates from ORCA-job orca E -13784.085954223659
  N      -1.906217      1.250501      5.606260
  Mo     -3.168976      2.664953      4.879220
  N      -4.686007      2.676713      6.170267
  C      -4.469673      3.206263      7.525181
  C      -3.024068      2.970476      7.917978
  N      -2.124699      3.463762      6.832344
  C      -0.755184      2.877489      6.887940
  C      -0.807620      1.392367      6.541681
  C      -2.045037      4.954704      6.820495
  C      -2.037843      5.420687      5.370000
  N      -3.098496      4.676557      4.702886
  H       0.144401      1.065127      6.098361
  H      -0.995934      0.772547      7.431882
  H      -0.152606      3.413019      6.141738
  H      -0.305522      3.052073      7.878061
  H      -2.221409      6.501849      5.295526
  H      -1.076752      5.194392      4.883406
  H      -2.932389      5.354974      7.326115
  H      -1.152744      5.288157      7.370365
  H      -5.147090      2.704875      8.231825
  H      -4.740579      4.274180      7.543195
  H      -2.846641      1.895470      8.048236
  H      -2.784219      3.474896      8.868044
  C      -2.475701      0.138098      5.132966
  N      -3.584423      0.455667      4.486572
  C      -4.369215     -0.412521      3.708382
  O      -4.986061      0.034255      2.748289
  C      -4.416934     -1.847530      4.114005
  C      -4.556182     -2.822649      3.114995
  C      -4.624525     -4.168646      3.466589
  C      -4.577792     -4.558287      4.808871
  C      -4.462844     -3.578084      5.794754
  Br     -4.424931     -4.086121      7.630283
  C      -4.378427     -2.226923      5.465557
  C      -4.221482      5.344628      4.270269
  N      -4.448677      6.581900      4.532844
  C      -5.651186      7.175815      4.108544
  O      -5.777593      7.610952      2.971897
  C      -6.713028      7.259384      5.152133
  C      -8.007773      7.640608      4.771264
  C      -9.030780      7.670693      5.716440
  C      -8.780115      7.321854      7.046618
  C      -7.488225      6.941280      7.410646
  Br     -7.134329      6.427796      9.215352
  C      -6.450659      6.908350      6.484331
  C      -5.956059      2.767213      5.657202
  N      -6.899679      3.365881      6.301308
  C      -8.042324      3.732727      5.555788
  O      -7.984940      3.987589      4.353104
  C      -9.281914      3.909466      6.355399
  C      -9.318196      3.664626      7.735105
  C     -10.495025      3.883554      8.448864
  C     -11.636144      4.359711      7.800655
  C     -11.581703      4.609238      6.425383
  Br    -13.124383      5.297494      5.542816
  C     -10.424370      4.385756      5.693537
  H      -2.060328     -0.871489      5.261280
  H      -4.606760     -2.510864      2.071548
  H      -4.719779     -4.930683      2.692215
  H      -4.638431     -5.610947      5.084794
  H      -4.327685     -1.478494      6.256204
  H      -4.948189      4.722400      3.726023
  H      -8.195006      7.898395      3.728859
  H     -10.041917      7.956395      5.422671
  H      -9.581551      7.335367      7.783587
  H      -5.444594      6.622866      6.786885
  H      -6.085402      2.345856      4.646340
  H      -8.416904      3.322273      8.240229
  H     -10.527772      3.695411      9.521966
  H     -12.556014      4.540043      8.355985
  H     -10.371994      4.596797      4.625886
  N      -3.222602      2.671827      2.932843
  H      -3.575964      1.840629      2.449493
  H      -3.271632      3.491281      2.328452
74
Coordinates from ORCA-job orca E -13784.087112135472
  N      -1.880649      1.265116      5.581579
  Mo     -3.169108      2.675072      4.879334
  N      -4.676841      2.667609      6.178384
  C      -4.463411      3.181407      7.540270
  C      -3.014999      2.950646      7.927044
  N      -2.123306      3.461632      6.844442
  C      -0.748726      2.886185      6.889285
  C      -0.786939      1.405702      6.523605
  C      -2.053845      4.951452      6.840284
  C      -2.034316      5.424019      5.392312
  N      -3.086251      4.680776      4.707829
  H       0.170515      1.092580      6.080147
  H      -0.972188      0.772715      7.405887
  H      -0.152438      3.437222      6.148747
  H      -0.297836      3.051490      7.880594
  H      -2.221661      6.504776      5.323954
  H      -1.067599      5.203941      4.914948
  H      -2.946811      5.345923      7.340213
  H      -1.167400      5.289849      7.397114
  H      -5.138462      2.668203      8.240837
  H      -4.740613      4.247692      7.570619
  H      -2.829307      1.874884      8.042800
  H      -2.776956      3.444100      8.883405
  C      -2.449859      0.147878      5.118250
  N      -3.563994      0.457494      4.478813
  C      -4.348809     -0.409380      3.701550
  O      -4.963053      0.040618      2.740584
  C      -4.408194     -1.841521      4.109694
  C      -4.564285     -2.816844      3.113381
  C      -4.645851     -4.161089      3.467745
  C      -4.595324     -4.548536      4.810435
  C      -4.462513     -3.567718      5.793691
  Br     -4.419643     -4.072342      7.629934
  C      -4.364427     -2.218459      5.461530
  C      -4.206289      5.356604      4.273328
  N      -4.435485      6.589622      4.551063
  C      -5.632611      7.188041      4.114179
  O      -5.740002      7.640154      2.982558
  C      -6.713273      7.251698      5.140034
  C      -8.000731      7.640301      4.741655
  C      -9.042509      7.648177      5.665620
  C      -8.817014      7.271947      6.993598
  C      -7.532303      6.886929      7.375882
  Br     -7.211297      6.344778      9.177973
  C      -6.476821      6.873251      6.469788
  C      -5.949791      2.752760      5.669102
  N      -6.893839      3.346820      6.315880
  C      -8.040525      3.703306      5.569077
  O      -7.988147      3.932816      4.360737
  C      -9.273610      3.906015      6.371331
  C      -9.307627      3.680640      7.754303
  C     -10.478467      3.926657      8.468897
  C     -11.615427      4.410913      7.819036
  C     -11.563837      4.638460      6.440217
  Br    -13.100322      5.336850      5.554398
  C     -10.413136      4.386157      5.706674
  H      -2.027629     -0.858927      5.250239
  H      -4.617610     -2.506884      2.069654
  H      -4.754916     -4.923346      2.695336
  H      -4.666949     -5.599870      5.088784
  H      -4.300090     -1.469255      6.250396
  H      -4.927057      4.742328      3.712341
  H      -8.166433      7.918161      3.701414
  H     -10.048186      7.937925      5.358021
  H      -9.632727      7.268635      7.715612
  H      -5.476719      6.582189      6.786000
  H      -6.078623      2.339275      4.655911
  H      -8.408725      3.333625      8.261226
  H     -10.509806      3.754197      9.545336
  H     -12.530067      4.614116      8.375867
  H     -10.363668      4.577541      4.634474
  N      -3.299319      2.676809      2.935763
  H      -3.699655      1.861981      2.458383
  H      -3.327108      3.502384      2.337697
74
Coordinates from ORCA-job orca E -13784.088156198959
  N      -1.853616      1.282744      5.555177
  Mo     -3.176346      2.677739      4.872909
  N      -4.672458      2.647558      6.183529
  C      -4.463024      3.155924      7.548822
  C      -3.007586      2.944620      7.926679
  N      -2.130037      3.470177      6.840113
  C      -0.746812      2.913310      6.873655
  C      -0.762822      1.435056      6.499300
  C      -2.076447      4.958551      6.829783
  C      -2.049667      5.425392      5.381501
  N      -3.094420      4.677249      4.688345
  H       0.201196      1.140563      6.054445
  H      -0.937179      0.793342      7.378456
  H      -0.163479      3.478333      6.132616
  H      -0.291358      3.077845      7.863035
  H      -2.242695      6.504653      5.311489
  H      -1.078597      5.209701      4.911829
  H      -2.974320      5.348764      7.323464
  H      -1.195108      5.309321      7.388212
  H      -5.129405      2.629170      8.248281
  H      -4.756917      4.218478      7.586520
  H      -2.804999      1.870505      8.035093
  H      -2.771103      3.435558      8.884538
  C      -2.418779      0.156376      5.110672
  N      -3.541938      0.450594      4.480793
  C      -4.328492     -0.417220      3.711651
  O      -4.943914      0.032938      2.750705
  C      -4.399521     -1.844441      4.125580
  C      -4.576489     -2.821718      3.134657
  C      -4.673889     -4.162380      3.495590
  C      -4.618181     -4.543843      4.839474
  C      -4.463323     -3.560330      5.817148
  Br     -4.414197     -4.056829      7.655002
  C      -4.348265     -2.214786      5.478602
  C      -4.215750      5.358159      4.260191
  N      -4.440097      6.589455      4.545355
  C      -5.646553      7.185440      4.123881
  O      -5.778003      7.622808      2.989436
  C      -6.700556      7.272327      5.176531
  C      -7.998194      7.659130      4.809655
  C      -9.011185      7.682903      5.763683
  C      -8.745757      7.330580      7.091818
  C      -7.451585      6.951643      7.442645
  Br     -7.069917      6.453561      9.246648
  C      -6.425730      6.916372      6.505097
  C      -5.946682      2.714101      5.673902
  N      -6.901020      3.300202      6.312750
  C      -8.039924      3.642453      5.544654
  O      -7.970549      3.853715      4.333339
  C      -9.284359      3.857484      6.325043
  C      -9.349444      3.624365      7.705247
  C     -10.531403      3.886216      8.397026
  C     -11.647364      4.394589      7.728210
  C     -11.565030      4.626824      6.351964
  Br    -13.071506      5.358616      5.440371
  C     -10.404274      4.356013      5.640196
  H      -1.983947     -0.845161      5.249303
  H      -4.633938     -2.516349      2.090043
  H      -4.799966     -4.926563      2.727636
  H      -4.702952     -5.592440      5.123173
  H      -4.266931     -1.462667      6.262961
  H      -4.939809      4.746603      3.700329
  H      -8.192931      7.919919      3.769793
  H     -10.025178      7.968245      5.481510
  H      -9.538776      7.341460      7.839357
  H      -5.417448      6.628176      6.796017
  H      -6.064846      2.309675      4.656469
  H      -8.465868      3.261155      8.228666
  H     -10.587638      3.709720      9.472656
  H     -12.569042      4.614173      8.268544
  H     -10.330457      4.549843      4.569543
  N      -3.387044      2.656985      2.935924
  H      -3.826218      1.851862      2.473298
  H      -3.401388      3.482370      2.336499
74
Coordinates from ORCA-job orca E -13784.089212356361
  N      -1.845197      1.294268      5.535025
  Mo     -3.177924      2.692269      4.869645
  N      -4.670813      2.657749      6.177529
  C      -4.464781      3.148291      7.549957
  C      -3.011892      2.928625      7.930865
  N      -2.132024      3.463214      6.852764
  C      -0.749775      2.906993      6.885380
  C      -0.763782      1.434917      6.492079
  C      -2.078190      4.951261      6.853578
  C      -2.028018      5.426767      5.408137
  N      -3.066376      4.687319      4.692740
  H       0.204024      1.146111      6.053302
  H      -0.946869      0.782056      7.360456
  H      -0.163259      3.481009      6.154611
  H      -0.298251      3.059454      7.878517
  H      -2.215868      6.507156      5.340987
  H      -1.050768      5.209723      4.952180
  H      -2.983418      5.339772      7.335636
  H      -1.205532      5.298369      7.427725
  H      -5.135364      2.615018      8.239740
  H      -4.755287      4.210648      7.598920
  H      -2.812488      1.853149      8.027887
  H      -2.777749      3.408134      8.895196
  C      -2.416903      0.167104      5.099059
  N      -3.541777      0.459937      4.471555
  C      -4.330587     -0.408446      3.705920
  O      -4.939553      0.037837      2.737630
  C      -4.402494     -1.835167      4.122712
  C      -4.590821     -2.814236      3.135408
  C      -4.687811     -4.154178      3.500027
  C      -4.620004     -4.533174      4.844240
  C      -4.453365     -3.548213      5.818422
  Br     -4.386500     -4.041473      7.656770
  C      -4.338636     -2.203388      5.476010
  C      -4.181588      5.378024      4.258534
  N      -4.407237      6.604901      4.559064
  C      -5.603840      7.210616      4.122358
  O      -5.711826      7.662515      2.991342
  C      -6.683906      7.273045      5.149748
  C      -7.972664      7.663078      4.755780
  C      -9.011752      7.663833      5.682212
  C      -8.780936      7.287096      7.009561
  C      -7.494477      6.907257      7.388355
  Br     -7.160542      6.381109      9.194061
  C      -6.443288      6.892492      6.478228
  C      -5.944498      2.734636      5.665705
  N      -6.896929      3.313940      6.313541
  C      -8.043698      3.655893      5.555013
  O      -7.988796      3.863070      4.342730
  C      -9.280551      3.864844      6.349029
  C      -9.330040      3.623368      7.728627
  C     -10.504811      3.877502      8.435095
  C     -11.629035      4.386736      7.781561
  C     -11.562587      4.627175      6.405532
  Br    -13.081109      5.359096      5.514727
  C     -10.409385      4.364058      5.679353
  H      -1.984771     -0.834201      5.243488
  H      -4.656546     -2.510713      2.090602
  H      -4.822360     -4.919654      2.734875
  H      -4.704071     -5.581156      5.130878
  H      -4.246737     -1.450034      6.257939
  H      -4.899008      4.776282      3.680727
  H      -8.140256      7.944383      3.716085
  H     -10.019279      7.950311      5.378121
  H      -9.593975      7.280618      7.734885
  H      -5.442068      6.601724      6.790954
  H      -6.064893      2.337173      4.645322
  H      -8.440204      3.259256      8.239915
  H     -10.548911      3.693978      9.509599
  H     -12.544651      4.600721      8.333086
  H     -10.349585      4.561092      4.609237
  N      -3.451172      2.663280      2.941012
  H      -3.937232      1.876539      2.493407
  H      -3.426182      3.484115      2.336125
74
Coordinates from ORCA-job orca E -13784.090057848169
  N      -1.832138      1.305895      5.511325
  Mo     -3.180095      2.702058      4.864209
  N      -4.670569      2.658429      6.169292
  C      -4.470279      3.132929      7.547842
  C      -3.018519      2.913859      7.930590
  N      -2.139841      3.458856      6.858286
  C      -0.755255      2.909010      6.889792
  C      -0.759608      1.441602      6.479881
  C      -2.091805      4.947245      6.866216
  C      -2.017663      5.427845      5.423752
  N      -3.047534      4.695331      4.686527
  H       0.213472      1.163765      6.046652
  H      -0.946660      0.777765      7.338366
  H      -0.169195      3.493315      6.167523
  H      -0.306774      3.052487      7.885739
  H      -2.200787      6.509154      5.356799
  H      -1.034326      5.209805      4.981745
  H      -3.006622      5.330988      7.334159
  H      -1.230916      5.295168      7.457509
  H      -5.141243      2.588839      8.228482
  H      -4.764719      4.193164      7.608288
  H      -2.816664      1.838229      8.019063
  H      -2.787896      3.385800      8.899597
  C      -2.408501      0.176977      5.085860
  N      -3.539830      0.465461      4.468651
  C      -4.337428     -0.403888      3.715355
  O      -4.969779      0.041856      2.760273
  C      -4.406061     -1.830716      4.134117
  C      -4.626318     -2.808865      3.152459
  C      -4.718873     -4.148552      3.519779
  C      -4.615291     -4.528090      4.861668
  C      -4.417602     -3.544041      5.830836
  Br     -4.301512     -4.038466      7.666645
  C      -4.307079     -2.199484      5.485448
  C      -4.158377      5.394431      4.250437
  N      -4.387324      6.615098      4.571145
  C      -5.577601      7.228919      4.126520
  O      -5.664410      7.708946      3.005539
  C      -6.671102      7.281109      5.139857
  C      -7.950333      7.693080      4.737430
  C      -9.000945      7.686414      5.651477
  C      -8.791561      7.280858      6.973520
  C      -7.513930      6.879086      7.360301
  Br     -7.208185      6.315233      9.160138
  C      -6.451552      6.870471      6.463297
  C      -5.941886      2.743243      5.651978
  N      -6.896628      3.312185      6.305781
  C      -8.045787      3.654544      5.549260
  O      -7.994244      3.871326      4.339155
  C      -9.279478      3.859877      6.349560
  C      -9.324577      3.602454      7.726718
  C     -10.496706      3.848822      8.440070
  C     -11.622062      4.367318      7.796274
  C     -11.559631      4.624980      6.423077
  Br    -13.079888      5.369711      5.546145
  C     -10.409207      4.369952      5.689988
  H      -1.975114     -0.823099      5.231800
  H      -4.718799     -2.504699      2.109823
  H      -4.877410     -4.913585      2.758822
  H      -4.695575     -5.575870      5.150536
  H      -4.190189     -1.446342      6.264036
  H      -4.869124      4.801758      3.655703
  H      -8.101821      7.999324      3.702483
  H     -10.001553      7.989800      5.340506
  H      -9.613802      7.268179      7.687821
  H      -5.457868      6.561129      6.782578
  H      -6.060407      2.355238      4.627665
  H      -8.434072      3.230697      8.230668
  H     -10.537984      3.651683      9.512092
  H     -12.535255      4.576073      8.353018
  H     -10.352783      4.579418      4.622176
  N      -3.506243      2.662013      2.945982
  H      -4.019767      1.882871      2.513403
  H      -3.436353      3.470496      2.327518
74
Coordinates from ORCA-job orca E -13784.090789436050
  N      -1.824242      1.316899      5.488711
  Mo     -3.185816      2.712036      4.860274
  N      -4.673824      2.666644      6.163625
  C      -4.474851      3.128884      7.546202
  C      -3.023264      2.910649      7.927679
  N      -2.147441      3.459798      6.856369
  C      -0.760770      2.914597      6.886406
  C      -0.757700      1.449978      6.465284
  C      -2.101656      4.948856      6.866103
  C      -2.003801      5.429427      5.426439
  N      -3.029199      4.706017      4.672401
  H       0.219641      1.181766      6.035755
  H      -0.947030      0.777984      7.316377
  H      -0.176077      3.505509      6.169088
  H      -0.312880      3.051997      7.883505
  H      -2.177163      6.512112      5.355880
  H      -1.016645      5.205289      4.996018
  H      -3.025127      5.330298      7.318905
  H      -1.252286      5.296391      7.474438
  H      -5.143818      2.575077      8.220883
  H      -4.773614      4.186881      7.617014
  H      -2.820118      1.835096      8.011953
  H      -2.792157      3.379137      8.898181
  C      -2.410256      0.187529      5.080068
  N      -3.551533      0.473244      4.480324
  C      -4.367221     -0.395100      3.749869
  O      -5.024888      0.048399      2.809327
  C      -4.421770     -1.826014      4.160064
  C      -4.667052     -2.796784      3.176895
  C      -4.748437     -4.139469      3.536101
  C      -4.609037     -4.529478      4.871725
  C      -4.387721     -3.552778      5.843101
  Br     -4.223882     -4.062338      7.671290
  C      -4.287925     -2.205305      5.505874
  C      -4.135187      5.416307      4.239505
  N      -4.359422      6.632336      4.578950
  C      -5.547419      7.258113      4.141685
  O      -5.640050      7.730487      3.018065
  C      -6.647265      7.291568      5.149242
  C      -7.930277      7.690389      4.746164
  C      -8.981234      7.666283      5.659606
  C      -8.770100      7.258488      6.980460
  C      -7.487222      6.873110      7.367498
  Br     -7.174164      6.315003      9.168330
  C      -6.424463      6.878786      6.471546
  C      -5.942001      2.759623      5.639496
  N      -6.899354      3.324331      6.293904
  C      -8.045581      3.670010      5.533149
  O      -7.994203      3.881336      4.323031
  C      -9.283927      3.862325      6.331058
  C      -9.330377      3.594461      7.706854
  C     -10.506870      3.824027      8.418548
  C     -11.635403      4.335779      7.774924
  C     -11.571728      4.604296      6.403712
  Br    -13.097481      5.338938      5.527411
  C     -10.416472      4.366969      5.672208
  H      -1.976774     -0.812392      5.224404
  H      -4.787092     -2.483998      2.139631
  H      -4.925862     -4.899128      2.773901
  H      -4.680261     -5.579701      5.154303
  H      -4.153734     -1.457626      6.286602
  H      -4.845006      4.833943      3.634248
  H      -8.085493      8.001833      3.712901
  H      -9.985230      7.957675      5.347614
  H      -9.593935      7.231971      7.693476
  H      -5.427550      6.580317      6.791379
  H      -6.057532      2.379619      4.611851
  H      -8.438173      3.227302      8.210979
  H     -10.549459      3.618674      9.488812
  H     -12.552287      4.531535      8.330155
  H     -10.359262      4.583481      4.606721
  N      -3.559228      2.658824      2.954761
  H      -4.093510      1.881780      2.541515
  H      -3.443297      3.446565      2.316300
74
Coordinates from ORCA-job orca E -13784.091415106033
  N      -1.809655      1.327089      5.464928
  Mo     -3.192131      2.713150      4.852834
  N      -4.682987      2.659021      6.149190
  C      -4.492273      3.104358      7.538647
  C      -3.039892      2.893724      7.921718
  N      -2.166856      3.455248      6.855271
  C      -0.774862      2.924076      6.887905
  C      -0.752903      1.463612      6.452939
  C      -2.134422      4.944975      6.870156
  C      -2.011203      5.429094      5.434548
  N      -3.022462      4.707016      4.658110
  H       0.231706      1.211299      6.030099
  H      -0.942667      0.781367      7.295691
  H      -0.192050      3.526795      6.178964
  H      -0.332984      3.057088      7.888227
  H      -2.183583      6.511753      5.363275
  H      -1.016722      5.207541      5.020330
  H      -3.071303      5.316117      7.303473
  H      -1.302182      5.297900      7.499097
  H      -5.158378      2.534816      8.203220
  H      -4.801584      4.158379      7.623083
  H      -2.828931      1.818871      7.999099
  H      -2.814088      3.357072      8.895947
  C      -2.398021      0.192895      5.072481
  N      -3.548685      0.469047      4.485991
  C      -4.373722     -0.402773      3.774581
  O      -5.053269      0.037923      2.847540
  C      -4.413409     -1.836580      4.178596
  C      -4.668581     -2.802859      3.193628
  C      -4.738485     -4.147915      3.545960
  C      -4.577607     -4.545188      4.876927
  C      -4.346960     -3.573092      5.850622
  Br     -4.155322     -4.092626      7.673397
  C      -4.258343     -2.223359      5.520012
  C      -4.126251      5.419983      4.220783
  N      -4.357420      6.629887      4.575763
  C      -5.543805      7.257644      4.137584
  O      -5.626924      7.755056      3.023879
  C      -6.637420      7.303504      5.151111
  C      -7.917387      7.720839      4.758523
  C      -8.962332      7.704830      5.679058
  C      -8.748488      7.288217      6.996553
  C      -7.467426      6.886706      7.373585
  Br     -7.149042      6.316793      9.169671
  C      -6.410756      6.883475      6.470442
  C      -5.950388      2.754645      5.620581
  N      -6.909993      3.311760      6.277966
  C      -8.056502      3.659301      5.517848
  O      -8.003801      3.882982      4.310520
  C      -9.291906      3.858982      6.319629
  C      -9.337247      3.585612      7.694341
  C     -10.510619      3.820303      8.409833
  C     -11.636967      4.342683      7.770812
  C     -11.574305      4.616838      6.400636
  Br    -13.097194      5.364803      5.530638
  C     -10.422346      4.374371      5.665698
  H      -1.958184     -0.804451      5.216257
  H      -4.805780     -2.484082      2.160388
  H      -4.923961     -4.904024      2.782137
  H      -4.639710     -5.597276      5.154293
  H      -4.118797     -1.479475      6.303405
  H      -4.825714      4.843586      3.598255
  H      -8.076771      8.039014      3.727755
  H      -9.964558      8.009474      5.374315
  H      -9.568435      7.268016      7.714367
  H      -5.415653      6.570953      6.782086
  H      -6.062341      2.384980      4.589162
  H      -8.446403      3.210109      8.194939
  H     -10.552222      3.610590      9.479242
  H     -12.551826      4.541817      8.328765
  H     -10.366030      4.594585      4.600897
  N      -3.601057      2.648838      2.958196
  H      -4.147983      1.874422      2.558113
  H      -3.444688      3.414746      2.302514
74
Coordinates from ORCA-job orca E -13784.091906991693
  N      -1.793248      1.338618      5.436875
  Mo     -3.188221      2.724536      4.843621
  N      -4.686831      2.669004      6.129080
  C      -4.504574      3.088365      7.527944
  C      -3.053180      2.876535      7.913736
  N      -2.178428      3.449904      6.855560
  C      -0.783566      2.925963      6.892485
  C      -0.747400      1.471126      6.438545
  C      -2.153539      4.939952      6.881032
  C      -1.998679      5.432152      5.451919
  N      -2.995527      4.718038      4.648083
  H       0.243788      1.231611      6.023718
  H      -0.941481      0.777083      7.270583
  H      -0.197836      3.540216      6.195990
  H      -0.350246      3.049120      7.897807
  H      -2.165425      6.515903      5.384613
  H      -0.996975      5.210586      5.056074
  H      -3.104085      5.302329      7.291466
  H      -1.340500      5.293385      7.534392
  H      -5.171264      2.502482      8.177583
  H      -4.819807      4.138854      7.631957
  H      -2.839642      1.801191      7.980908
  H      -2.832030      3.330374      8.893638
  C      -2.390025      0.203458      5.057550
  N      -3.547409      0.478385      4.484723
  C      -4.386833     -0.391418      3.791298
  O      -5.105538      0.056688      2.897380
  C      -4.425021     -1.824855      4.197000
  C      -4.716553     -2.789193      3.220510
  C      -4.785625     -4.133749      3.575120
  C      -4.587712     -4.532339      4.900732
  C      -4.320018     -3.561847      5.866509
  Br     -4.077323     -4.082591      7.683039
  C      -4.231366     -2.212889      5.532690
  C      -4.093176      5.439167      4.206056
  N      -4.329845      6.641944      4.581240
  C      -5.509040      7.279137      4.139645
  O      -5.583219      7.787370      3.029977
  C      -6.611575      7.311391      5.143597
  C      -7.888600      7.730303      4.744362
  C      -8.941857      7.702661      5.655205
  C      -8.739447      7.271727      6.970027
  C      -7.461025      6.868004      7.354051
  Br     -7.157872      6.277431      9.145224
  C      -6.396061      6.877130      6.460367
  C      -5.953990      2.775374      5.598264
  N      -6.912488      3.322526      6.264497
  C      -8.062419      3.677922      5.512875
  O      -8.014776      3.914744      4.308027
  C      -9.297654      3.855799      6.320356
  C      -9.336858      3.564971      7.691546
  C     -10.509962      3.780233      8.413107
  C     -11.642968      4.299293      7.783332
  C     -11.586932      4.589963      6.416556
  Br    -13.119562      5.332596      5.559632
  C     -10.434745      4.367584      5.675653
  H      -1.949591     -0.794254      5.197819
  H      -4.883140     -2.468982      2.192074
  H      -5.000108     -4.888495      2.817531
  H      -4.649150     -5.583961      5.180210
  H      -4.061849     -1.469857      6.311330
  H      -4.781220      4.874476      3.560649
  H      -8.040145      8.059107      3.716389
  H      -9.941581      8.009264      5.344362
  H      -9.565987      7.242008      7.679803
  H      -5.403146      6.563048      6.777147
  H      -6.066036      2.419555      4.562649
  H      -8.441016      3.192144      8.185206
  H     -10.546208      3.557348      9.480251
  H     -12.558391      4.482273      8.346004
  H     -10.383559      4.601342      4.612831
  N      -3.617898      2.661953      2.956823
  H      -4.169048      1.889042      2.560135
  H      -3.419181      3.406614      2.288058
74
Coordinates from ORCA-job orca E -13784.092308526233
  N      -1.782368      1.348476      5.414420
  Mo     -3.190036      2.732720      4.836263
  N      -4.697362      2.685210      6.109958
  C      -4.521013      3.080398      7.517531
  C      -3.069733      2.865012      7.905246
  N      -2.192371      3.446394      6.854077
  C      -0.795590      2.928546      6.897558
  C      -0.747040      1.479010      6.428847
  C      -2.174051      4.936232      6.886064
  C      -1.990189      5.433443      5.462658
  N      -2.972262      4.723296      4.636047
  H       0.250088      1.249983      6.022026
  H      -0.945196      0.775595      7.252171
  H      -0.205824      3.552028      6.212870
  H      -0.371780      3.044086      7.907800
  H      -2.153921      6.517566      5.397503
  H      -0.981784      5.212314      5.084541
  H      -3.137248      5.291359      7.272537
  H      -1.379720      5.291380      7.561274
  H      -5.188395      2.480300      8.153315
  H      -4.840592      4.127615      7.640189
  H      -2.855491      1.789126      7.963901
  H      -2.851438      3.310603      8.889588
  C      -2.388969      0.210964      5.054380
  N      -3.552019      0.483232      4.492077
  C      -4.404663     -0.386716      3.816624
  O      -5.127727      0.059983      2.925519
  C      -4.429291     -1.822343      4.214478
  C      -4.715536     -2.783567      3.233339
  C      -4.775453     -4.130278      3.580892
  C      -4.574151     -4.534398      4.904281
  C      -4.311871     -3.566999      5.874708
  Br     -4.066919     -4.094538      7.688897
  C      -4.231214     -2.216039      5.547425
  C      -4.063141      5.450555      4.184796
  N      -4.305734      6.647339      4.574295
  C      -5.479710      7.292069      4.132412
  O      -5.553133      7.802846      3.023650
  C      -6.584480      7.316488      5.134464
  C      -7.862031      7.731970      4.733436
  C      -8.918473      7.695603      5.640044
  C      -8.718481      7.258588      6.953372
  C      -7.439769      6.858408      7.340027
  Br     -7.140839      6.258420      9.128183
  C      -6.371749      6.877190      6.449933
  C      -5.966287      2.797678      5.580284
  N      -6.923705      3.334890      6.254531
  C      -8.079429      3.691436      5.512482
  O      -8.036355      3.950107      4.311851
  C      -9.310939      3.857275      6.327796
  C      -9.341812      3.558086      7.697152
  C     -10.512375      3.763286      8.426037
  C     -11.651439      4.280004      7.805085
  C     -11.603938      4.578529      6.439644
  Br    -13.145203      5.316814      5.594630
  C     -10.454193      4.366463      5.691818
  H      -1.948567     -0.786633      5.196868
  H      -4.886142     -2.458970      2.206921
  H      -4.986035     -4.882322      2.819532
  H      -4.629106     -5.587634      5.178543
  H      -4.065764     -1.476301      6.330172
  H      -4.740831      4.894751      3.521455
  H      -8.012051      8.064475      3.706193
  H      -9.918127      8.000276      5.327312
  H      -9.547295      7.221929      7.660013
  H      -5.378332      6.566551      6.768372
  H      -6.078692      2.452320      4.541333
  H      -8.441317      3.186975      8.183768
  H     -10.541504      3.534311      9.492146
  H     -12.564957      4.454650      8.373639
  H     -10.410147      4.606198      4.630013
  N      -3.641322      2.669017      2.956653
  H      -4.203387      1.902120      2.564258
  H      -3.405524      3.391117      2.274913
74
Coordinates from ORCA-job orca E -13784.092545810465
  N      -1.768360      1.357701      5.387731
  Mo     -3.187494      2.743193      4.828839
  N      -4.703696      2.708683      6.091478
  C      -4.529218      3.074861      7.508248
  C      -3.077789      2.851161      7.894525
  N      -2.197507      3.441119      6.850891
  C      -0.799722      2.926343      6.899082
  C      -0.741594      1.483109      6.413180
  C      -2.183179      4.930194      6.891952
  C      -1.975305      5.435932      5.475240
  N      -2.943372      4.730144      4.628023
  H       0.260190      1.263814      6.011992
  H      -0.942302      0.769228      7.227004
  H      -0.205457      3.559771      6.227682
  H      -0.385030      3.031056      7.914285
  H      -2.138582      6.520247      5.416093
  H      -0.961213      5.217827      5.111204
  H      -3.156625      5.278869      7.257809
  H      -1.405001      5.284862      7.586020
  H      -5.197331      2.460213      8.129117
  H      -4.850750      4.118668      7.653821
  H      -2.865553      1.774209      7.941206
  H      -2.859431      3.285367      8.883941
  C      -2.386770      0.219524      5.046124
  N      -3.553349      0.492571      4.493201
  C      -4.419873     -0.375432      3.831721
  O      -5.153046      0.075016      2.951468
  C      -4.443577     -1.809697      4.231261
  C      -4.740130     -2.771954      3.254112
  C      -4.800041     -4.117801      3.604456
  C      -4.589745     -4.519856      4.927067
  C      -4.317511     -3.551166      5.893617
  Br     -4.060536     -4.075052      7.706980
  C      -4.235365     -2.201137      5.562897
  C      -4.025595      5.464066      4.164840
  N      -4.276961      6.654325      4.567298
  C      -5.445557      7.304291      4.121491
  O      -5.512585      7.828631      3.018654
  C      -6.550625      7.328354      5.123992
  C      -7.828366      7.743436      4.722478
  C      -8.887470      7.699007      5.625387
  C      -8.688992      7.254108      6.936709
  C      -7.410208      6.856548      7.325042
  Br     -7.112540      6.248090      9.110184
  C      -6.340365      6.883751      6.437819
  C      -5.975414      2.829647      5.567350
  N      -6.929732      3.356893      6.252083
  C      -8.089065      3.724639      5.521418
  O      -8.052380      3.989201      4.321517
  C      -9.324749      3.851695      6.336500
  C      -9.351807      3.537937      7.702533
  C     -10.527833      3.711718      8.431106
  C     -11.676883      4.209780      7.813109
  C     -11.633681      4.521677      6.450503
  Br    -13.189834      5.232413      5.609046
  C     -10.478001      4.341762      5.703068
  H      -1.948424     -0.778756      5.191458
  H      -4.918630     -2.449111      2.228474
  H      -5.017984     -4.870554      2.845864
  H      -4.645345     -5.572363      5.203767
  H      -4.059571     -1.460932      6.342962
  H      -4.691254      4.917388      3.482502
  H      -7.976634      8.079047      3.695863
  H      -9.887026      8.002997      5.312069
  H      -9.519550      7.210585      7.641167
  H      -5.346614      6.575513      6.757038
  H      -6.088919      2.501927      4.523005
  H      -8.444246      3.181232      8.187063
  H     -10.553505      3.472192      9.495158
  H     -12.594704      4.359407      8.381918
  H     -10.437613      4.592644      4.643771
  N      -3.657115      2.688121      2.954543
  H      -4.230453      1.930399      2.560930
  H      -3.392948      3.393578      2.265081
74
Coordinates from ORCA-job orca E -13784.092655371924
  N      -1.754408      1.367989      5.362625
  Mo     -3.183315      2.755599      4.822842
  N      -4.713921      2.735120      6.067289
  C      -4.545199      3.069633      7.493449
  C      -3.096036      2.835854      7.883381
  N      -2.207191      3.433903      6.851937
  C      -0.809215      2.919984      6.910503
  C      -0.740241      1.484680      6.403282
  C      -2.193633      4.922152      6.905201
  C      -1.957698      5.439208      5.497309
  N      -2.910561      4.740578      4.627420
  H       0.267168      1.276630      6.010718
  H      -0.946128      0.757797      7.203837
  H      -0.206773      3.564771      6.257994
  H      -0.408862      3.010000      7.932861
  H      -2.119879      6.523995      5.445491
  H      -0.937577      5.224401      5.148180
  H      -3.177083      5.265563      7.248704
  H      -1.433171      5.272431      7.620738
  H      -5.215413      2.438837      8.095406
  H      -4.869580      4.108778      7.663128
  H      -2.887985      1.757779      7.918102
  H      -2.880599      3.257657      8.878805
  C      -2.383584      0.230943      5.033843
  N      -3.552062      0.506869      4.488571
  C      -4.432723     -0.358671      3.838950
  O      -5.184883      0.097427      2.978576
  C      -4.456904     -1.791583      4.242465
  C      -4.773704     -2.755665      3.273302
  C      -4.833336     -4.100137      3.629100
  C      -4.604105     -4.498635      4.949693
  C      -4.312237     -3.528047      5.908589
  Br     -4.028360     -4.046747      7.719219
  C      -4.229042     -2.179363      5.571879
  C      -3.980435      5.484050      4.149274
  N      -4.238280      6.668595      4.563733
  C      -5.397763      7.329071      4.112079
  O      -5.461059      7.849619      3.007358
  C      -6.512831      7.340711      5.104741
  C      -7.791832      7.740702      4.691338
  C      -8.860493      7.677111      5.582038
  C      -8.669912      7.228280      6.893184
  C      -7.389532      6.849225      7.294639
  Br     -7.100574      6.238678      9.080855
  C      -6.311100      6.895016      6.419213
  C      -5.986341      2.857649      5.544327
  N      -6.946921      3.356903      6.240005
  C      -8.115959      3.717027      5.521575
  O      -8.083697      4.030383      4.333223
  C      -9.344453      3.829556      6.348590
  C      -9.359400      3.499525      7.711050
  C     -10.530333      3.660446      8.450951
  C     -11.686250      4.160920      7.848110
  C     -11.655346      4.488624      6.488567
  Br    -13.222778      5.197010      5.666355
  C     -10.504640      4.323221      5.730205
  H      -1.949310     -0.768482      5.182554
  H      -4.967401     -2.435778      2.249439
  H      -5.065798     -4.854331      2.876300
  H      -4.659896     -5.549978      5.230751
  H      -4.034677     -1.437923      6.346279
  H      -4.633038      4.949160      3.446051
  H      -7.933469      8.077937      3.663968
  H      -9.860747      7.968850      5.259425
  H      -9.507618      7.168606      7.587760
  H      -5.316453      6.600777      6.748258
  H      -6.095471      2.546284      4.494273
  H      -8.447074      3.139220      8.183537
  H     -10.546562      3.407895      9.511892
  H     -12.599844      4.299655      8.426020
  H     -10.474395      4.585406      4.673666
  N      -3.661715      2.718707      2.951512
  H      -4.237376      1.966466      2.551654
  H      -3.374435      3.412350      2.258885
74
Coordinates from ORCA-job orca E -13784.092729460248
  N      -1.756075      1.368344      5.363091
  Mo     -3.183754      2.759447      4.826325
  N      -4.712519      2.748575      6.073534
  C      -4.539884      3.082886      7.498894
  C      -3.091338      2.845261      7.886620
  N      -2.201570      3.437400      6.852689
  C      -0.805012      2.917742      6.910078
  C      -0.740402      1.482117      6.402478
  C      -2.179474      4.925389      6.902055
  C      -1.942322      5.437128      5.492639
  N      -2.900602      4.743181      4.624793
  H       0.265978      1.272272      6.008261
  H      -0.945975      0.755365      7.203101
  H      -0.201208      3.561300      6.257607
  H      -0.403635      3.005386      7.932301
  H      -2.099051      6.522775      5.438866
  H      -0.923794      5.216458      5.142312
  H      -3.159590      5.276425      7.247612
  H      -1.414966      5.273117      7.614487
  H      -5.210392      2.453557      8.102180
  H      -4.861841      4.122596      7.668987
  H      -2.887461      1.766396      7.923160
  H      -2.872564      3.268344      8.880840
  C      -2.389321      0.233612      5.036855
  N      -3.558258      0.513524      4.495695
  C      -4.446049     -0.348198      3.849485
  O      -5.191832      0.108716      2.983985
  C      -4.471216     -1.782801      4.248101
  C      -4.786617     -2.743180      3.274870
  C      -4.848501     -4.088936      3.625801
  C      -4.622831     -4.492358      4.945493
  C      -4.332795     -3.525542      5.908615
  Br     -4.055015     -4.051321      7.718223
  C      -4.247645     -2.175556      5.577139
  C      -3.965823      5.496036      4.150246
  N      -4.214615      6.680614      4.570565
  C      -5.365678      7.354619      4.115970
  O      -5.411881      7.893546      3.019504
  C      -6.491503      7.363291      5.096576
  C      -7.759546      7.791007      4.677344
  C      -8.839228      7.723761      5.554596
  C      -8.670822      7.243931      6.857678
  C      -7.400789      6.837694      7.265271
  Br     -7.140610      6.184669      9.041388
  C      -6.311475      6.886496      6.403547
  C      -5.984717      2.867862      5.552154
  N      -6.947910      3.360487      6.249549
  C      -8.122224      3.706065      5.531890
  O      -8.100295      3.994776      4.337145
  C      -9.350514      3.805882      6.360953
  C      -9.353967      3.496281      7.728481
  C     -10.525487      3.643708      8.469934
  C     -11.693737      4.109803      7.863682
  C     -11.674665      4.416192      6.499036
  Br    -13.260387      5.075443      5.671108
  C     -10.523253      4.264145      5.739046
  H      -1.958870     -0.766946      5.188419
  H      -4.977491     -2.419727      2.251607
  H      -5.079920     -4.840254      2.869805
  H      -4.680485     -5.544718      5.222665
  H      -4.056441     -1.436952      6.354804
  H      -4.623282      4.968830      3.445764
  H      -7.883656      8.152921      3.656557
  H      -9.831494      8.036795      5.227127
  H      -9.517479      7.180300      7.540790
  H      -5.325312      6.569785      6.737336
  H      -6.094228      2.555812      4.502516
  H      -8.432870      3.162621      8.203332
  H     -10.533199      3.407109      9.534699
  H     -12.608065      4.238286      8.442639
  H     -10.502621      4.508685      4.677716
  N      -3.670069      2.719872      2.956650
  H      -4.242344      1.963715      2.558668
  H      -3.388962      3.415008      2.263095
74
Coordinates from ORCA-job orca E -13784.092781459834
  N      -1.751570      1.371993      5.358632
  Mo     -3.186646      2.758122      4.822267
  N      -4.715013      2.750221      6.068553
  C      -4.542315      3.079113      7.495105
  C      -3.093131      2.842740      7.882214
  N      -2.203823      3.438128      6.849665
  C      -0.806028      2.921721      6.908050
  C      -0.736982      1.487286      6.398701
  C      -2.183091      4.926083      6.897142
  C      -1.946040      5.436417      5.486586
  N      -2.902873      4.740459      4.617502
  H       0.270263      1.281550      6.004359
  H      -0.939832      0.758524      7.198217
  H      -0.203326      3.568694      6.257835
  H      -0.406595      3.008050      7.931194
  H      -2.106364      6.521573      5.431770
  H      -0.926518      5.218597      5.137459
  H      -3.161980      5.278865      7.244634
  H      -1.417011      5.275153      7.607298
  H      -5.212090      2.447045      8.096498
  H      -4.866188      4.117883      7.668633
  H      -2.888019      1.763829      7.916148
  H      -2.875106      3.263732      8.877575
  C      -2.382381      0.235507      5.034643
  N      -3.551145      0.512348      4.491701
  C      -4.437065     -0.351347      3.844816
  O      -5.178029      0.102397      2.973618
  C      -4.466160     -1.783957      4.250149
  C      -4.781691     -2.748124      3.280828
  C      -4.846740     -4.092221      3.637780
  C      -4.623604     -4.490052      4.959574
  C      -4.333092     -3.519536      5.918758
  Br     -4.058926     -4.038018      7.731086
  C      -4.245393     -2.171094      5.581556
  C      -3.968968      5.493471      4.143883
  N      -4.219831      6.677125      4.565040
  C      -5.380240      7.340235      4.117423
  O      -5.435656      7.884004      3.024038
  C      -6.496669      7.344901      5.108610
  C      -7.773664      7.754498      4.698814
  C      -8.843236      7.681186      5.587937
  C      -8.655702      7.215895      6.893874
  C      -7.376293      6.829841      7.291898
  Br     -7.085070      6.210052      9.075324
  C      -6.297233      6.881464      6.417742
  C      -5.984569      2.878777      5.545876
  N      -6.947606      3.368926      6.245822
  C      -8.114359      3.734776      5.524485
  O      -8.085039      4.029019      4.331279
  C      -9.347912      3.829078      6.346431
  C      -9.361512      3.501218      7.709851
  C     -10.537637      3.641573      8.444935
  C     -11.700586      4.118330      7.837128
  C     -11.671542      4.442909      6.476989
  Br    -13.250831      5.114458      5.646737
  C     -10.515372      4.298563      5.722702
  H      -1.951301     -0.763660      5.193696
  H      -4.970128     -2.429293      2.255706
  H      -5.078638     -4.846523      2.884888
  H      -4.683750     -5.541126      5.241386
  H      -4.055182     -1.429143      6.356217
  H      -4.630486      4.963687      3.445122
  H      -7.911737      8.107054      3.676975
  H      -9.842532      7.979977      5.268656
  H      -9.493988      7.149757      7.587132
  H      -5.303722      6.580478      6.744419
  H      -6.091772      2.584231      4.491289
  H      -8.444982      3.157988      8.186500
  H     -10.553770      3.390144      9.506316
  H     -12.618772      4.241047      8.411375
  H     -10.487287      4.556167      4.664307
  N      -3.685668      2.710786      2.954776
  H      -4.263553      1.955895      2.561217
  H      -3.412149      3.407425      2.259688
74
Coordinates from ORCA-job orca E -13784.092824793930
  N      -1.749872      1.369186      5.357067
  Mo     -3.188745      2.754576      4.828085
  N      -4.719251      2.746709      6.072492
  C      -4.544259      3.065761      7.501055
  C      -3.095472      2.826322      7.886629
  N      -2.205293      3.426708      6.857949
  C      -0.806919      2.911081      6.916064
  C      -0.735068      1.480083      6.397455
  C      -2.184477      4.914373      6.913180
  C      -1.947031      5.431350      5.505195
  N      -2.903719      4.738632      4.633644
  H       0.272470      1.279263      6.001004
  H      -0.935911      0.745609      7.192345
  H      -0.203705      3.563158      6.271591
  H      -0.410265      2.991233      7.940720
  H      -2.107831      6.516539      5.454873
  H      -0.927398      5.215875      5.155002
  H      -3.162979      5.265678      7.263024
  H      -1.417907      5.259236      7.624967
  H      -5.213409      2.429520      8.098790
  H      -4.868101      4.103419      7.681952
  H      -2.890966      1.747158      7.914771
  H      -2.877258      3.241800      8.884169
  C      -2.378906      0.233817      5.027233
  N      -3.547786      0.512090      4.484961
  C      -4.432528     -0.350914      3.835238
  O      -5.176219      0.104246      2.967605
  C      -4.461272     -1.783943      4.239356
  C      -4.777389     -2.747181      3.269339
  C      -4.841890     -4.091598      3.625046
  C      -4.617395     -4.490590      4.946208
  C      -4.326236     -3.520963      5.906099
  Br     -4.049907     -4.041186      7.717556
  C      -4.238998     -2.172293      5.570159
  C      -3.965346      5.493706      4.153766
  N      -4.211940      6.681302      4.566095
  C      -5.364027      7.349424      4.104122
  O      -5.407158      7.883641      3.005405
  C      -6.491125      7.364346      5.083287
  C      -7.763186      7.771642      4.656381
  C      -8.841860      7.707360      5.534904
  C      -8.668768      7.254754      6.847144
  C      -7.393519      6.872790      7.262423
  Br     -7.121542      6.270149      9.054822
  C      -6.305416      6.914835      6.399120
  C      -5.989452      2.874993      5.552393
  N      -6.953424      3.356155      6.257776
  C      -8.123161      3.721019      5.541236
  O      -8.099207      4.018382      4.348879
  C      -9.352614      3.816663      6.369638
  C      -9.357278      3.497383      7.735262
  C     -10.529670      3.638743      8.476439
  C     -11.698041      4.106896      7.872129
  C     -11.677987      4.422572      6.509576
  Br    -13.264866      5.081854      5.683829
  C     -10.525428      4.277973      5.749767
  H      -1.947646     -0.765766      5.183701
  H      -4.966741     -2.427435      2.244673
  H      -5.074342     -4.845224      2.871661
  H      -4.676867     -5.541889      5.226985
  H      -4.048425     -1.430923      6.345362
  H      -4.623304      4.965986      3.450203
  H      -7.890453      8.114893      3.629413
  H      -9.837619      8.003091      5.202088
  H      -9.514747      7.195406      7.532045
  H      -5.315664      6.616615      6.739294
  H      -6.096818      2.590978      4.494890
  H      -8.436565      3.160951      8.208887
  H     -10.538579      3.395106      9.539688
  H     -12.613503      4.230103      8.450842
  H     -10.504413      4.528400      4.690015
  N      -3.686996      2.721423      2.959902
  H      -4.265665      1.969320      2.562680
  H      -3.418191      3.424502      2.269481
74
Coordinates from ORCA-job orca E -13784.092858047858
  N      -1.751241      1.368827      5.353952
  Mo     -3.191716      2.752898      4.823768
  N      -4.729700      2.761267      6.060380
  C      -4.554660      3.071766      7.490510
  C      -3.108281      2.826778      7.878542
  N      -2.212732      3.425331      6.853737
  C      -0.814370      2.908304      6.919445
  C      -0.738633      1.478706      6.396692
  C      -2.188403      4.912924      6.909694
  C      -1.941947      5.428350      5.503056
  N      -2.897635      4.738851      4.628846
  H       0.269831      1.281145      6.001654
  H      -0.939772      0.741844      7.188939
  H      -0.206991      3.562129      6.281327
  H      -0.425046      2.985150      7.947076
  H      -2.098799      6.514115      5.451541
  H      -0.921714      5.210262      5.156227
  H      -3.167873      5.266461      7.254801
  H      -1.424857      5.255213      7.625922
  H      -5.225685      2.433475      8.083823
  H      -4.876841      4.108766      7.676662
  H      -2.907486      1.747025      7.905901
  H      -2.891187      3.240376      8.877081
  C      -2.381464      0.234586      5.025006
  N      -3.550325      0.514606      4.483794
  C      -4.438367     -0.349858      3.839946
  O      -5.189676      0.102505      2.977702
  C      -4.461661     -1.782869      4.246528
  C      -4.781827     -2.748288      3.280130
  C      -4.840482     -4.092441      3.638336
  C      -4.606142     -4.488878      4.958573
  C      -4.311148     -3.517044      5.915018
  Br     -4.020615     -4.034055      7.725269
  C      -4.229567     -2.168683      5.576399
  C      -3.954357      5.498756      4.147616
  N      -4.196861      6.687236      4.560874
  C      -5.350173      7.357200      4.104981
  O      -5.394649      7.899619      3.010211
  C      -6.477104      7.362031      5.084144
  C      -7.750297      7.769071      4.660870
  C      -8.828387      7.694513      5.539714
  C      -8.654250      7.231126      6.847655
  C      -7.377618      6.848783      7.259040
  Br     -7.104890      6.224488      9.044170
  C      -6.289581      6.901907      6.396172
  C      -5.998167      2.898289      5.539538
  N      -6.964271      3.368299      6.250488
  C      -8.134588      3.737115      5.536798
  O      -8.110412      4.055951      4.350309
  C      -9.363225      3.824843      6.367959
  C      -9.365274      3.494420      7.731049
  C     -10.536937      3.626673      8.475231
  C     -11.707350      4.096303      7.876140
  C     -11.689682      4.423995      6.516291
  Br    -13.279238      5.085940      5.697977
  C     -10.537587      4.289769      5.754059
  H      -1.953115     -0.765684      5.183647
  H      -4.978716     -2.430511      2.256210
  H      -5.075886     -4.847859      2.887710
  H      -4.660592     -5.539920      5.241254
  H      -4.035243     -1.425415      6.348921
  H      -4.615475      4.973570      3.445340
  H      -7.879336      8.121065      3.636817
  H      -9.825253      7.989514      5.209308
  H      -9.500259      7.161961      7.531142
  H      -5.299287      6.601909      6.733306
  H      -6.105486      2.625852      4.478814
  H      -8.443218      3.156323      8.200468
  H     -10.543695      3.374775      9.536402
  H     -12.622341      4.212100      8.456717
  H     -10.517911      4.551365      4.697310
  N      -3.683942      2.728391      2.954831
  H      -4.255521      1.971799      2.557015
  H      -3.416262      3.431767      2.264249
74
Coordinates from ORCA-job orca E -13784.092888535422
  N      -1.744505      1.373119      5.349341
  Mo     -3.193471      2.752816      4.822013
  N      -4.731369      2.762511      6.058521
  C      -4.557482      3.066673      7.490263
  C      -3.110241      2.821452      7.877824
  N      -2.214907      3.423756      6.855239
  C      -0.815512      2.910298      6.922009
  C      -0.733672      1.483364      6.393667
  C      -2.192902      4.911229      6.911115
  C      -1.943084      5.426017      5.504563
  N      -2.897057      4.737026      4.626759
  H       0.276167      1.291372      5.998945
  H      -0.932380      0.742576      7.183196
  H      -0.208324      3.568738      6.288191
  H      -0.429400      2.984200      7.951098
  H      -2.100212      6.511782      5.452939
  H      -0.921834      5.207800      5.161346
  H      -3.172646      5.265170      7.254825
  H      -1.430266      5.254989      7.627699
  H      -5.228681      2.426066      8.080990
  H      -4.880583      4.102813      7.679851
  H      -2.907932      1.741629      7.901530
  H      -2.894587      3.231594      8.878232
  C      -2.372731      0.237040      5.021626
  N      -3.542467      0.514664      4.479936
  C      -4.428788     -0.350092      3.834501
  O      -5.177919      0.103219      2.970746
  C      -4.456609     -1.781938      4.243692
  C      -4.776206     -2.748162      3.277998
  C      -4.839281     -4.091582      3.638068
  C      -4.609976     -4.486447      4.959633
  C      -4.315524     -3.513689      5.915385
  Br     -4.032205     -4.028280      7.727512
  C      -4.229747     -2.166141      5.574844
  C      -3.952099      5.500321      4.146357
  N      -4.190084      6.689860      4.559832
  C      -5.343256      7.361968      4.105912
  O      -5.387729      7.904682      3.011351
  C      -6.470530      7.364350      5.084475
  C      -7.742903      7.773159      4.660463
  C      -8.822073      7.698800      5.537762
  C      -8.649492      7.233890      6.845555
  C      -7.374040      6.848957      7.257753
  Br     -7.104164      6.222998      9.042459
  C      -6.284872      6.901579      6.396042
  C      -6.000450      2.900662      5.539284
  N      -6.967252      3.365187      6.252937
  C      -8.139536      3.729051      5.538774
  O      -8.117798      4.039194      4.349764
  C      -9.367102      3.820124      6.370804
  C      -9.367027      3.500180      7.736268
  C     -10.538101      3.635892      8.480563
  C     -11.710041      4.099107      7.879427
  C     -11.694520      4.416262      6.517231
  Br    -13.286104      5.069384      5.695822
  C     -10.543176      4.277626      5.754577
  H      -1.942655     -0.762225      5.182616
  H      -4.969095     -2.431751      2.252929
  H      -5.074440     -4.847562      2.887902
  H      -4.668048     -5.536888      5.243906
  H      -4.036537     -1.422091      6.346882
  H      -4.616342      4.977029      3.445593
  H      -7.869891      8.126165      3.637020
  H      -9.818196      7.995701      5.206908
  H      -9.495911      7.165803      7.528520
  H      -5.295383      6.599886      6.733796
  H      -6.108729      2.633839      4.477697
  H      -8.443742      3.167426      8.207244
  H     -10.543437      3.391687      9.543723
  H     -12.624747      4.217581      8.460107
  H     -10.525409      4.530832      4.695122
  N      -3.697919      2.722601      2.955802
  H      -4.270559      1.964882      2.560614
  H      -3.433725      3.425146      2.263134
74
Coordinates from ORCA-job orca E -13784.092906942038
  N      -1.741980      1.372311      5.347516
  Mo     -3.199252      2.747397      4.824936
  N      -4.736800      2.758601      6.061943
  C      -4.561690      3.054940      7.495204
  C      -3.113617      2.809224      7.880418
  N      -2.219817      3.416404      6.859613
  C      -0.818906      2.907201      6.926308
  C      -0.730787      1.482905      6.391358
  C      -2.201591      4.904088      6.917193
  C      -1.949936      5.420201      5.511382
  N      -2.902934      4.732205      4.631093
  H       0.279598      1.297659      5.994828
  H      -0.925309      0.737638      7.177745
  H      -0.212748      3.570501      6.296634
  H      -0.435158      2.977863      7.956507
  H      -2.106154      6.506114      5.460052
  H      -0.928189      5.201742      5.169817
  H      -3.182310      5.255828      7.260151
  H      -1.440652      5.248818      7.635162
  H      -5.231958      2.411201      8.083557
  H      -4.885343      4.089973      7.690152
  H      -2.909761      1.729539      7.899561
  H      -2.898159      3.215279      8.882619
  C      -2.367673      0.235226      5.019374
  N      -3.540114      0.510739      4.481352
  C      -4.426270     -0.355260      3.838276
  O      -5.178028      0.096581      2.975641
  C      -4.445929     -1.789027      4.241325
  C      -4.763307     -2.752463      3.272100
  C      -4.819649     -4.097740      3.626356
  C      -4.585657     -4.497421      4.945654
  C      -4.293403     -3.527494      5.905006
  Br     -4.004037     -4.048800      7.714301
  C      -4.214412     -2.178111      5.570235
  C      -3.956082      5.496176      4.147974
  N      -4.192122      6.688007      4.556107
  C      -5.344566      7.358537      4.097319
  O      -5.384525      7.900922      3.002426
  C      -6.474027      7.365395      5.073168
  C      -7.745286      7.773160      4.644726
  C      -8.825952      7.704761      5.520631
  C      -8.655907      7.247226      6.831446
  C      -7.381554      6.863027      7.247741
  Br     -7.114804      6.249932      9.037247
  C      -6.291059      6.909232      6.387451
  C      -6.005520      2.904517      5.544246
  N      -6.970182      3.368102      6.261627
  C      -8.141094      3.740389      5.548586
  O      -8.120132      4.046773      4.358607
  C      -9.368281      3.833237      6.380875
  C      -9.369003      3.510843      7.745801
  C     -10.539400      3.649227      8.490517
  C     -11.709948      4.117333      7.890380
  C     -11.693689      4.436756      6.528766
  Br    -13.283388      5.096194      5.708731
  C     -10.542918      4.295632      5.765631
  H      -1.935112     -0.763336      5.177647
  H      -4.959956     -2.432342      2.248901
  H      -5.053169     -4.851494      2.873430
  H      -4.638454     -5.549368      5.225479
  H      -4.022965     -1.436525      6.345055
  H      -4.620408      4.971861      3.448060
  H      -7.870363      8.120727      3.619359
  H      -9.821130      8.001246      5.186517
  H      -9.503245      7.185190      7.513944
  H      -5.302368      6.609119      6.728815
  H      -6.115854      2.647207      4.480684
  H      -8.446756      3.174155      8.215982
  H     -10.545420      3.403030      9.553241
  H     -12.624295      4.237485      8.471266
  H     -10.524446      4.550660      4.706506
  N      -3.712608      2.716592      2.961797
  H      -4.282025      1.954242      2.569744
  H      -3.453503      3.419183      2.267227
74
Coordinates from ORCA-job orca E -13784.092919011946
  N      -1.740647      1.371480      5.345898
  Mo     -3.203656      2.741960      4.823219
  N      -4.742393      2.755397      6.059516
  C      -4.566661      3.048438      7.493497
  C      -3.118289      2.803250      7.878043
  N      -2.224634      3.412627      6.858600
  C      -0.822613      2.906849      6.927234
  C      -0.729023      1.484037      6.388960
  C      -2.209373      4.900458      6.915715
  C      -1.957704      5.416459      5.509984
  N      -2.910676      4.728014      4.630386
  H       0.281727      1.303765      5.991179
  H      -0.920102      0.736322      7.173847
  H      -0.216598      3.572984      6.300533
  H      -0.441608      2.976403      7.958492
  H      -2.113390      6.502372      5.457993
  H      -0.935966      5.197563      5.168585
  H      -3.191034      5.250190      7.257875
  H      -1.449697      5.246889      7.634219
  H      -5.236297      2.403256      8.080934
  H      -4.890621      4.082949      7.690622
  H      -2.913199      1.723785      7.895356
  H      -2.903723      3.207559      8.881168
  C      -2.363089      0.233225      5.016994
  N      -3.537036      0.506096      4.480114
  C      -4.420680     -0.362662      3.838034
  O      -5.175857      0.086820      2.976899
  C      -4.435401     -1.796534      4.240787
  C      -4.749756     -2.760887      3.271447
  C      -4.801504     -4.106366      3.625511
  C      -4.566009     -4.505489      4.944722
  C      -4.276874     -3.534699      5.904173
  Br     -3.985619     -4.055218      7.713374
  C      -4.202386     -2.185066      5.569539
  C      -3.963884      5.491692      4.148055
  N      -4.196613      6.685458      4.552768
  C      -5.351083      7.355572      4.098277
  O      -5.395113      7.897237      3.003120
  C      -6.476349      7.364336      5.078785
  C      -7.748825      7.773920      4.655645
  C      -8.825816      7.708035      5.536271
  C      -8.650700      7.250906      6.846557
  C      -7.375329      6.864344      7.257451
  Br     -7.102790      6.250180      9.045665
  C      -6.288464      6.908621      6.392473
  C      -6.010850      2.904994      5.541829
  N      -6.974825      3.370468      6.259060
  C      -8.144930      3.743455      5.544457
  O      -8.123495      4.044352      4.353090
  C      -9.371759      3.843298      6.376395
  C      -9.373421      3.527111      7.742728
  C     -10.543401      3.672446      8.486866
  C     -11.712545      4.141463      7.884603
  C     -11.695379      4.454565      6.521517
  Br    -13.282909      5.115713      5.698610
  C     -10.545048      4.306361      5.759062
  H      -1.927838     -0.764584      5.172406
  H      -4.947681     -2.441160      2.248374
  H      -5.032547     -4.860809      2.872519
  H      -4.615222     -5.557611      5.224429
  H      -4.013038     -1.442946      6.344399
  H      -4.631626      4.965802      3.452631
  H      -7.878122      8.120786      3.630438
  H      -9.821855      8.006079      5.206207
  H      -9.495078      7.191172      7.532938
  H      -5.298805      6.607033      6.729756
  H      -6.121845      2.649478      4.477897
  H      -8.452102      3.189750      8.214293
  H     -10.550053      3.431190      9.550711
  H     -12.626518      4.267063      8.464937
  H     -10.525837      4.556414      4.698896
  N      -3.719173      2.711431      2.961547
  H      -4.288070      1.947064      2.572540
  H      -3.464116      3.413969      2.265376
74
Coordinates from ORCA-job orca E -13784.092926412195
  N      -1.738759      1.371106      5.343352
  Mo     -3.208502      2.737523      4.823396
  N      -4.747550      2.752085      6.059792
  C      -4.570919      3.039647      7.494878
  C      -3.121979      2.794639      7.877703
  N      -2.229298      3.407649      6.859839
  C      -0.826094      2.905748      6.929303
  C      -0.726428      1.485131      6.385594
  C      -2.218361      4.895558      6.917320
  C      -1.965689      5.412460      5.512094
  N      -2.918023      4.724238      4.631678
  H       0.284673      1.311160      5.986026
  H      -0.913105      0.733722      7.167978
  H      -0.220468      3.575842      6.306530
  H      -0.447490      2.972831      7.961600
  H      -2.120250      6.498487      5.460192
  H      -0.943778      5.192795      5.171564
  H      -3.202042      5.241913      7.257100
  H      -1.461492      5.244289      7.637656
  H      -5.239680      2.391800      8.080324
  H      -4.895206      4.073244      7.696226
  H      -2.915465      1.715374      7.891543
  H      -2.907807      3.195827      8.882204
  C      -2.358731      0.231732      5.014595
  N      -3.535253      0.501988      4.481418
  C      -4.417636     -0.368964      3.841199
  O      -5.178593      0.079389      2.984248
  C      -4.425718     -1.803504      4.241280
  C      -4.739219     -2.767497      3.271236
  C      -4.784820     -4.113681      3.623318
  C      -4.544199     -4.514052      4.941252
  C      -4.255981     -3.543717      5.901441
  Br     -3.957789     -4.065887      7.708992
  C      -4.187369     -2.193293      5.568665
  C      -3.970204      5.487831      4.147647
  N      -4.200591      6.683485      4.548187
  C      -5.354809      7.354096      4.094221
  O      -5.400198      7.893328      2.997888
  C      -6.478575      7.365369      5.076345
  C      -7.750825      7.778153      4.655433
  C      -8.826614      7.715178      5.537826
  C      -8.650204      7.257089      6.847646
  C      -7.375332      6.866716      7.256298
  Br     -7.101979      6.249114      9.043129
  C      -6.289874      6.908805      6.389511
  C      -6.015812      2.906970      5.542679
  N      -6.978188      3.374557      6.260551
  C      -8.147510      3.750939      5.545687
  O      -8.124536      4.054663      4.355026
  C      -9.374038      3.853974      6.377311
  C      -9.378216      3.533021      7.742460
  C     -10.547828      3.682292      8.486433
  C     -11.713909      4.160167      7.885192
  C     -11.694261      4.477870      6.523171
  Br    -13.277284      5.151753      5.701957
  C     -10.544435      4.325552      5.760833
  H      -1.920217     -0.765390      5.165085
  H      -4.941357     -2.446785      2.249299
  H      -5.015025     -4.867806      2.869749
  H      -4.588728     -5.566772      5.219453
  H      -3.998017     -1.451782      6.344140
  H      -4.639472      4.960524      3.454786
  H      -7.881177      8.125192      3.630360
  H      -9.822339      8.015987      5.209424
  H      -9.493535      7.199385      7.535491
  H      -5.300403      6.604612      6.725000
  H      -6.127993      2.652648      4.478568
  H      -8.459003      3.188843      8.213180
  H     -10.556337      3.437321      9.549388
  H     -12.627383      4.289103      8.465593
  H     -10.523227      4.579085      4.701579
  N      -3.729267      2.707088      2.964351
  H      -4.297245      1.940153      2.578714
  H      -3.478482      3.408962      2.265899
74
Coordinates from ORCA-job orca E -13784.092929401342
  N      -1.738366      1.370218      5.342628
  Mo     -3.210595      2.734972      4.823396
  N      -4.749396      2.748490      6.060328
  C      -4.572378      3.035590      7.495377
  C      -3.123209      2.791695      7.877596
  N      -2.231260      3.405863      6.859872
  C      -0.827507      2.905659      6.929292
  C      -0.725402      1.485633      6.384119
  C      -2.222368      4.893711      6.916734
  C      -1.970511      5.410623      5.511343
  N      -2.922869      4.721834      4.631486
  H       0.285730      1.314298      5.983519
  H      -0.909630      0.733061      7.165934
  H      -0.222405      3.577242      6.307629
  H      -0.449266      2.972104      7.961778
  H      -2.125383      6.496601      5.459470
  H      -0.948678      5.191165      5.170365
  H      -3.206831      5.238547      7.255878
  H      -1.466348      5.244086      7.637145
  H      -5.240442      2.386791      8.080583
  H      -4.897234      4.068860      7.697523
  H      -2.915776      1.712581      7.890687
  H      -2.909117      3.192445      8.882293
  C      -2.356972      0.230161      5.014176
  N      -3.534637      0.498819      4.482861
  C      -4.416163     -0.373180      3.842826
  O      -5.179091      0.074595      2.987263
  C      -4.420987     -1.808057      4.241494
  C      -4.734058     -2.771897      3.271145
  C      -4.776513     -4.118417      3.622304
  C      -4.533197     -4.519332      4.939582
  C      -4.245410     -3.549231      5.900103
  Br     -3.943506     -4.072192      7.706777
  C      -4.179847     -2.198389      5.568237
  C      -3.975349      5.485147      4.147634
  N      -4.205157      6.681047      4.547623
  C      -5.359056      7.352577      4.094660
  O      -5.405474      7.890807      2.997900
  C      -6.481315      7.366605      5.078645
  C      -7.753199      7.782728      4.659898
  C      -8.827860      7.722051      5.543848
  C      -8.650558      7.262933      6.853196
  C      -7.376071      6.869379      7.259887
  Br     -7.101221      6.250786      9.046176
  C      -6.291867      6.909158      6.391380
  C      -6.017405      2.904442      5.542933
  N      -6.979046      3.375177      6.259595
  C      -8.147621      3.752423      5.543947
  O      -8.123421      4.054810      4.352973
  C      -9.374126      3.858900      6.375058
  C      -9.379534      3.538648      7.740358
  C     -10.549095      3.690986      8.483795
  C     -11.713722      4.171555      7.881973
  C     -11.692831      4.488638      6.519812
  Br    -13.273823      5.166337      5.697863
  C     -10.543189      4.333029      5.757918
  H      -1.916630     -0.766461      5.162718
  H      -4.938343     -2.450800      2.249758
  H      -5.006313     -4.872409      2.868477
  H      -4.575323     -5.572355      5.217030
  H      -3.990552     -1.457176      6.344011
  H      -4.645478      4.957413      3.455948
  H      -7.884148      8.130559      3.635165
  H      -9.823304      8.025539      5.217090
  H      -9.493006      7.206841      7.542253
  H      -5.302603      6.602461      6.725204
  H      -6.129503      2.647762      4.479368
  H      -8.461298      3.192491      8.211540
  H     -10.558585      3.446353      9.546816
  H     -12.626971      4.303165      8.462122
  H     -10.521094      4.585696      4.698474
  N      -3.733283      2.703545      2.965291
  H      -4.301182      1.935729      2.581139
  H      -3.485267      3.405405      2.265806
74
Coordinates from ORCA-job orca E -13784.092931475336
  N      -1.737294      1.369867      5.340958
  Mo     -3.212301      2.733143      4.823568
  N      -4.750666      2.745254      6.061011
  C      -4.572973      3.031215      7.496080
  C      -3.123538      2.788074      7.877481
  N      -2.232458      3.403923      6.860096
  C      -0.828145      2.905534      6.929053
  C      -0.723443      1.486526      6.381492
  C      -2.225684      4.891639      6.916966
  C      -1.974486      5.409011      5.511555
  N      -2.926823      4.719840      4.631802
  H       0.287657      1.318583      5.979373
  H      -0.904524      0.732174      7.162293
  H      -0.223696      3.579263      6.309122
  H      -0.450248      2.970514      7.961775
  H      -2.130030      6.494911      5.460149
  H      -0.952662      5.190207      5.170093
  H      -3.210927      5.234975      7.255449
  H      -1.470565      5.243443      7.637620
  H      -5.240222      2.380998      8.080692
  H      -4.898459      4.063992      7.699721
  H      -2.915318      1.709078      7.889212
  H      -2.909226      3.187915      8.882492
  C      -2.354831      0.229052      5.013311
  N      -3.534029      0.495995      4.484601
  C      -4.414839     -0.376859      3.844377
  O      -5.179260      0.070539      2.990004
  C      -4.417405     -1.811988      4.242223
  C      -4.729413     -2.775905      3.271618
  C      -4.769640     -4.122627      3.622291
  C      -4.525224     -4.523690      4.939309
  C      -4.238694     -3.553597      5.900169
  Br     -3.935483     -4.076808      7.706523
  C      -4.175370     -2.202472      5.568824
  C      -3.979212      5.483233      4.147453
  N      -4.209011      6.678982      4.547515
  C      -5.361685      7.352091      4.094498
  O      -5.407868      7.889470      2.997326
  C      -6.483459      7.369030      5.079214
  C      -7.754342      7.789144      4.661466
  C      -8.828782      7.730586      5.545814
  C      -8.652288      7.269633      6.854602
  C      -7.378679      6.872431      7.260510
  Br     -7.104254      6.251793      9.046189
  C      -6.294779      6.910010      6.391487
  C      -6.018300      2.903153      5.543340
  N      -6.978927      3.377007      6.259178
  C      -8.146497      3.757008      5.543576
  O      -8.120843      4.061340      4.353162
  C      -9.373331      3.863787      6.374137
  C      -9.380004      3.540368      7.738700
  C     -10.549831      3.692571      8.481761
  C     -11.713345      4.176266      7.880400
  C     -11.691158      4.496635      6.518992
  Br    -13.270583      5.178875      5.697821
  C     -10.541350      4.341114      5.757402
  H      -1.912554     -0.766949      5.160277
  H      -4.934532     -2.454765      2.250409
  H      -4.998510     -4.876656      2.868222
  H      -4.565657     -5.576904      5.216306
  H      -3.987236     -1.461356      6.344945
  H      -4.649451      4.955653      3.455791
  H      -7.884557      8.138544      3.637115
  H      -9.823546      8.037125      5.219810
  H      -9.494735      7.214699      7.543807
  H      -5.306232      6.600084      6.724484
  H      -6.130259      2.644512      4.480220
  H      -8.462519      3.191898      8.209644
  H     -10.560322      3.445334      9.544147
  H     -12.626659      4.307930      8.460438
  H     -10.518303      4.596105      4.698592
  N      -3.738618      2.700701      2.966721
  H      -4.306722      1.932089      2.584293
  H      -3.494288      3.402583      2.265958
74
Coordinates from ORCA-job orca E -13784.092932669204
  N      -1.737293      1.369335      5.340393
  Mo     -3.213269      2.732159      4.823767
  N      -4.751677      2.743972      6.061191
  C      -4.573847      3.029517      7.496258
  C      -3.124331      2.786496      7.877475
  N      -2.233472      3.402936      6.860217
  C      -0.828895      2.905197      6.929057
  C      -0.723033      1.486654      6.380456
  C      -2.227238      4.890587      6.917105
  C      -1.976000      5.407952      5.511681
  N      -2.928208      4.718593      4.631736
  H       0.288061      1.320264      5.977618
  H      -0.902605      0.731537      7.160881
  H      -0.224672      3.579931      6.310007
  H      -0.451309      2.969399      7.961955
  H      -2.132075      6.493793      5.460477
  H      -0.954115      5.189636      5.170179
  H      -3.212565      5.233808      7.255443
  H      -1.472273      5.242796      7.637732
  H      -5.240861      2.378800      8.080639
  H      -4.899619      4.062100      7.700410
  H      -2.915887      1.707518      7.888728
  H      -2.909919      3.186046      8.882581
  C      -2.354591      0.228154      5.013503
  N      -3.534358      0.494415      4.485869
  C      -4.414876     -0.378665      3.845407
  O      -5.179659      0.068527      2.991338
  C      -4.415867     -1.814009      4.242490
  C      -4.728465     -2.777694      3.271884
  C      -4.767117     -4.124628      3.621976
  C      -4.520367     -4.526101      4.938422
  C      -4.233051     -3.556246      5.899294
  Br     -3.926407     -4.080103      7.704883
  C      -4.171328     -2.204913      5.568503
  C      -3.980385      5.482403      4.147263
  N      -4.210275      6.677856      4.548013
  C      -5.362190      7.351919      4.094795
  O      -5.407904      7.888974      2.997429
  C      -6.483874      7.370385      5.079618
  C      -7.754232      7.792035      4.661894
  C      -8.828673      7.734708      5.546294
  C      -8.652774      7.273584      6.855096
  C      -7.379606      6.874907      7.260968
  Br     -7.105571      6.254285      9.046713
  C      -6.295685      6.911104      6.391889
  C      -6.019124      2.903090      5.543355
  N      -6.979267      3.378115      6.259017
  C      -8.146333      3.759554      5.543658
  O      -8.120054      4.065035      4.353546
  C      -9.373395      3.866223      6.373961
  C      -9.380463      3.542086      7.738350
  C     -10.550468      3.694026      8.481185
  C     -11.713771      4.178159      7.879778
  C     -11.691157      4.499287      6.518568
  Br    -13.270285      5.182159      5.697337
  C     -10.541172      4.344033      5.757193
  H      -1.911745     -0.767559      5.160852
  H      -4.935357     -2.456286      2.251116
  H      -4.996579     -4.878467      2.867895
  H      -4.559495     -5.579492      5.214944
  H      -3.982453     -1.464005      6.344656
  H      -4.650442      4.955385      3.454999
  H      -7.883904      8.141660      3.637593
  H      -9.823112      8.042409      5.220369
  H      -9.495279      7.219557      7.544268
  H      -5.307547      6.599801      6.724791
  H      -6.131103      2.643980      4.480393
  H      -8.463137      3.193339      8.209404
  H     -10.561290      3.446210      9.543445
  H     -12.627245      4.309540      8.459634
  H     -10.517780      4.599707      4.698499
  N      -3.741376      2.698992      2.967341
  H      -4.309216      1.929796      2.585567
  H      -3.498535      3.400612      2.265786
74
Coordinates from ORCA-job orca E -13784.092932735151
  N      -1.737022      1.369302      5.339870
  Mo     -3.213407      2.731883      4.823745
  N      -4.752041      2.743670      6.060914
  C      -4.574100      3.028817      7.496033
  C      -3.124576      2.785591      7.877178
  N      -2.233773      3.402459      6.860088
  C      -0.829007      2.905145      6.928967
  C      -0.722356      1.487008      6.379465
  C      -2.227733      4.890100      6.917394
  C      -1.976322      5.407685      5.512097
  N      -2.928306      4.718219      4.631837
  H       0.288672      1.321765      5.975973
  H      -0.900828      0.731281      7.159557
  H      -0.224878      3.580617      6.310661
  H      -0.451834      2.968711      7.962056
  H      -2.132872      6.493469      5.461059
  H      -0.954338      5.189878      5.170625
  H      -3.212986      5.233364      7.255869
  H      -1.472742      5.242165      7.638081
  H      -5.241012      2.377878      8.080307
  H      -4.899928      4.061298      7.700522
  H      -2.916095      1.706624      7.888060
  H      -2.910093      3.184864      8.882375
  C      -2.354208      0.227904      5.013506
  N      -3.534357      0.493717      4.486484
  C      -4.414449     -0.379515      3.845587
  O      -5.179048      0.067517      2.991322
  C      -4.415317     -1.814925      4.242693
  C      -4.727107     -2.778597      3.271836
  C      -4.765583     -4.125602      3.621739
  C      -4.519465     -4.527139      4.938277
  C      -4.233061     -3.557274      5.899429
  Br     -3.927403     -4.081252      7.705165
  C      -4.171596     -2.205902      5.568839
  C      -3.980299      5.482232      4.147124
  N      -4.210632      6.677346      4.548527
  C      -5.362189      7.351749      4.095000
  O      -5.407459      7.888622      2.997490
  C      -6.484018      7.370854      5.079593
  C      -7.754180      7.792658      4.661468
  C      -8.828723      7.735821      5.545740
  C      -8.653249      7.275067      6.854717
  C      -7.380200      6.876230      7.260887
  Br     -7.106657      6.256000      9.046835
  C      -6.296088      6.911924      6.392026
  C      -6.019384      2.903957      5.543006
  N      -6.979140      3.379480      6.258844
  C      -8.145953      3.762114      5.544019
  O      -8.119589      4.069033      4.354271
  C      -9.373188      3.867738      6.374298
  C      -9.380157      3.542887      7.738525
  C     -10.550273      3.693804      8.481393
  C     -11.713860      4.177492      7.880132
  C     -11.691324      4.499348      6.519099
  Br    -13.270840      5.181590      5.698055
  C     -10.541165      4.345235      5.757734
  H      -1.911033     -0.767572      5.161393
  H      -4.933447     -2.457168      2.250960
  H      -4.994419     -4.879422      2.867445
  H      -4.558429     -5.580576      5.214649
  H      -3.983660     -1.464991      6.345203
  H      -4.649897      4.955612      3.454128
  H      -7.883586      8.141967      3.637024
  H      -9.823075      8.043575      5.219567
  H      -9.495906      7.221455      7.543743
  H      -5.308123      6.600369      6.725187
  H      -6.131552      2.645151      4.480009
  H      -8.462673      3.194438      8.209497
  H     -10.561011      3.445513      9.543535
  H     -12.627506      4.307892      8.459935
  H     -10.517805      4.601631      4.699225
  N      -3.742695      2.698539      2.967537
  H      -4.310304      1.928841      2.586332
  H      -3.500586      3.399714      2.265265
