75
Coordinates from ORCA-job orca E -13838.927959351613
  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
  N      -2.175516      2.988379      2.158862
  H      -1.995103      3.947577      1.862279
  H      -1.876367      2.235965      1.538415
75
Coordinates from ORCA-job orca E -13838.953465410919
  N      -2.103235      1.052652      5.585681
  Mo     -3.668312      2.331205      5.091102
  N      -4.598196      1.498845      6.834878
  C      -4.351964      2.314792      8.023384
  C      -2.854732      2.524445      8.119975
  N      -2.383006      3.184837      6.869658
  C      -0.958028      2.844482      6.628061
  C      -0.849441      1.364185      6.222815
  C      -2.560372      4.658575      6.978239
  C      -3.114982      5.199542      5.668881
  N      -4.183300      4.303589      5.234773
  H      -0.003019      1.219971      5.534003
  H      -0.687027      0.713699      7.096200
  H      -0.593042      3.479060      5.811096
  H      -0.360684      3.049639      7.530233
  H      -3.509195      6.216600      5.796908
  H      -2.332365      5.215993      4.892543
  H      -3.287359      4.873487      7.770388
  H      -1.610784      5.148483      7.235901
  H      -4.716374      1.778255      8.914161
  H      -4.897421      3.269222      7.953607
  H      -2.379586      1.540754      8.211984
  H      -2.583820      3.127042      8.999511
  C      -2.454063     -0.018552      4.937953
  N      -3.644135      0.187502      4.351298
  C      -4.361309     -0.707057      3.608083
  O      -5.205836     -0.315291      2.792703
  C      -4.116742     -2.168464      3.815232
  C      -4.187533     -3.035575      2.719373
  C      -3.983423     -4.400071      2.896182
  C      -3.724409     -4.919266      4.164216
  C      -3.681835     -4.050465      5.250711
  Br     -3.347210     -4.740808      6.998369
  C      -3.873290     -2.681930      5.096165
  C      -5.381855      4.824450      4.986002
  N      -5.762762      6.050180      5.277193
  C      -6.983947      6.434820      4.752677
  O      -7.477770      5.961973      3.718275
  C      -7.696190      7.490867      5.528769
  C      -8.805859      8.129910      4.966931
  C      -9.526200      9.062728      5.704790
  C      -9.154264      9.363600      7.014453
  C      -8.045217      8.722970      7.560860
  Br     -7.531207      9.113462      9.357911
  C      -7.307646      7.795559      6.838642
  C      -5.739838      1.676839      6.158356
  N      -6.651049      2.601131      6.494307
  C      -7.723367      2.812699      5.690275
  O      -7.869124      2.348725      4.535911
  C      -8.729346      3.774371      6.247050
  C      -8.700240      4.180892      7.586956
  C      -9.620715      5.112220      8.057709
  C     -10.570522      5.661123      7.198498
  C     -10.584628      5.254240      5.866202
  Br    -11.866393      6.015962      4.679441
  C      -9.683463      4.317747      5.380337
  H      -1.831811     -0.914685      4.800997
  H      -4.400731     -2.620326      1.736132
  H      -4.029975     -5.071454      2.040269
  H      -3.566161     -5.986062      4.308056
  H      -3.867861     -2.023691      5.962984
  H      -6.123222      4.168261      4.519467
  H      -9.092294      7.874061      3.948723
  H     -10.393219      9.552281      5.264106
  H      -9.719090     10.083794      7.602933
  H      -6.445540      7.293483      7.269550
  H      -6.037450      0.853584      5.486427
  H      -7.947439      3.751100      8.243522
  H      -9.600768      5.421288      9.102101
  H     -11.287612      6.398824      7.552871
  H      -9.675297      4.016410      4.335685
  N      -2.737063      2.731658      3.309281
  N      -2.162845      2.969739      2.213023
  H      -1.971481      3.933047      1.905884
  H      -1.872390      2.209075      1.583743
75
Coordinates from ORCA-job orca E -13838.972298976945
  N      -2.073351      1.045607      5.575228
  Mo     -3.644167      2.332975      5.082041
  N      -4.569785      1.516719      6.823524
  C      -4.319593      2.332471      8.020380
  C      -2.826661      2.540201      8.110932
  N      -2.352531      3.201712      6.854012
  C      -0.925553      2.854808      6.602673
  C      -0.818452      1.373266      6.207173
  C      -2.530306      4.684083      6.954988
  C      -3.085154      5.221255      5.648656
  N      -4.158815      4.324700      5.220451
  H       0.029280      1.228927      5.517127
  H      -0.650453      0.729871      7.086979
  H      -0.567811      3.488925      5.780159
  H      -0.322457      3.068129      7.502266
  H      -3.476956      6.241362      5.773779
  H      -2.302604      5.232398      4.869231
  H      -3.254170      4.896514      7.753049
  H      -1.575319      5.169306      7.213554
  H      -4.679175      1.795430      8.916298
  H      -4.866515      3.287973      7.959864
  H      -2.343664      1.557765      8.196228
  H      -2.546561      3.144979      8.989607
  C      -2.440679     -0.031413      4.931258
  N      -3.637201      0.185204      4.351965
  C      -4.374900     -0.712745      3.608398
  O      -5.224726     -0.336869      2.799297
  C      -4.125956     -2.179581      3.826928
  C      -4.209171     -3.051189      2.730829
  C      -4.006108     -4.420083      2.909267
  C      -3.736063     -4.941310      4.180797
  C      -3.680790     -4.066761      5.267123
  Br     -3.333069     -4.759240      7.014198
  C      -3.870020     -2.693360      5.110330
  C      -5.376831      4.833111      4.963358
  N      -5.757033      6.055381      5.263467
  C      -6.993892      6.448092      4.752907
  O      -7.508709      6.005836      3.715641
  C      -7.700822      7.493780      5.563305
  C      -8.819715      8.142498      5.022349
  C      -9.535150      9.064444      5.786945
  C      -9.151147      9.344809      7.104066
  C      -8.033715      8.692029      7.629601
  Br     -7.505398      9.051601      9.435937
  C      -7.299630      7.776472      6.880086
  C      -5.745658      1.690680      6.151675
  N      -6.654164      2.606940      6.493825
  C      -7.735997      2.806692      5.666797
  O      -7.873163      2.336708      4.522692
  C      -8.753195      3.777627      6.206856
  C      -8.744242      4.203678      7.546012
  C      -9.679290      5.139850      7.993735
  C     -10.625274      5.674265      7.112139
  C     -10.617431      5.247806      5.780870
  Br    -11.893533      5.989312      4.563365
  C      -9.700633      4.308498      5.317208
  H      -1.825625     -0.935525      4.796168
  H      -4.432986     -2.636603      1.745124
  H      -4.062365     -5.096887      2.052142
  H      -3.579500     -6.012377      4.325717
  H      -3.854417     -2.031686      5.978915
  H      -6.103442      4.152603      4.491575
  H      -9.118405      7.902268      4.000044
  H     -10.410721      9.563819      5.363173
  H      -9.712812     10.057155      7.712748
  H      -6.430270      7.265907      7.295915
  H      -6.033946      0.874445      5.466773
  H      -7.994855      3.787061      8.221868
  H      -9.674726      5.466079      9.037986
  H     -11.353370      6.414850      7.449653
  H      -9.672332      3.995381      4.272829
  N      -2.775725      2.709335      3.407429
  N      -2.193641      2.930163      2.296320
  H      -1.994681      3.887481      1.973445
  H      -1.911984      2.160625      1.672315
75
Coordinates from ORCA-job orca E -13838.981690896921
  N      -2.051598      1.032964      5.564535
  Mo     -3.618693      2.339137      5.071112
  N      -4.559197      1.534049      6.803765
  C      -4.308968      2.342137      8.008511
  C      -2.816540      2.543940      8.101888
  N      -2.331760      3.209853      6.847146
  C      -0.905482      2.852885      6.591822
  C      -0.800426      1.369841      6.199646
  C      -2.507558      4.696871      6.948065
  C      -3.056804      5.239166      5.643218
  N      -4.133448      4.350857      5.211267
  H       0.051476      1.226237      5.513858
  H      -0.633598      0.729752      7.082501
  H      -0.549351      3.488362      5.769319
  H      -0.300965      3.067533      7.490567
  H      -3.443170      6.261751      5.768709
  H      -2.271192      5.247340      4.865531
  H      -3.231564      4.903272      7.747862
  H      -1.549644      5.172913      7.215448
  H      -4.670387      1.802855      8.903019
  H      -4.853644      3.299998      7.957493
  H      -2.330640      1.562042      8.179629
  H      -2.530673      3.145283      8.981752
  C      -2.432743     -0.041263      4.918797
  N      -3.629007      0.190864      4.343795
  C      -4.379349     -0.703973      3.597035
  O      -5.226823     -0.331702      2.791408
  C      -4.130715     -2.174261      3.822165
  C      -4.218998     -3.045469      2.725151
  C      -4.021678     -4.415901      2.902735
  C      -3.753259     -4.940470      4.174896
  C      -3.692768     -4.065254      5.261341
  Br     -3.349018     -4.763201      7.007859
  C      -3.874951     -2.689950      5.105172
  C      -5.356408      4.854472      4.939849
  N      -5.733820      6.075986      5.236361
  C      -6.968871      6.467831      4.711827
  O      -7.475424      6.036550      3.668629
  C      -7.691922      7.501665      5.530697
  C      -8.811725      8.146062      4.985067
  C      -9.543070      9.053926      5.752894
  C      -9.176289      9.324023      7.078522
  C      -8.058275      8.673738      7.607829
  Br     -7.555059      9.016945      9.427848
  C      -7.306991      7.773732      6.855259
  C      -5.758048      1.711522      6.144033
  N      -6.659798      2.617796      6.504297
  C      -7.747818      2.821954      5.665847
  O      -7.879007      2.367589      4.521322
  C      -8.768902      3.781732      6.224532
  C      -8.769437      4.176033      7.573900
  C      -9.712578      5.096685      8.039096
  C     -10.657585      5.647718      7.164958
  C     -10.636781      5.254428      5.822895
  Br    -11.908563      6.026116      4.613574
  C      -9.711787      4.332637      5.340405
  H      -1.827817     -0.952588      4.785090
  H      -4.443990     -2.630147      1.739528
  H      -4.081600     -5.093386      2.045604
  H      -3.602411     -6.012790      4.319133
  H      -3.855430     -2.029062      5.974821
  H      -6.061544      4.160777      4.454105
  H      -9.100299      7.911926      3.958093
  H     -10.419769      9.550939      5.326861
  H      -9.750749     10.024697      7.689393
  H      -6.437683      7.265805      7.275542
  H      -6.036308      0.908915      5.440380
  H      -8.021538      3.748403      8.245315
  H      -9.715191      5.399862      9.090820
  H     -11.390531      6.377222      7.516667
  H      -9.669068      4.051918      4.287228
  N      -2.802393      2.694542      3.513673
  N      -2.200311      2.889072      2.391859
  H      -1.990396      3.834521      2.056629
  H      -1.931558      2.108006      1.784170
75
Coordinates from ORCA-job orca E -13838.985463075694
  N      -2.036691      1.029691      5.553325
  Mo     -3.599821      2.344074      5.057707
  N      -4.570143      1.540205      6.780488
  C      -4.316696      2.332440      7.992199
  C      -2.821622      2.530853      8.089163
  N      -2.331404      3.213234      6.844949
  C      -0.905476      2.859594      6.583343
  C      -0.792084      1.374461      6.194777
  C      -2.519984      4.697063      6.954856
  C      -3.061989      5.245843      5.648742
  N      -4.132530      4.360984      5.202925
  H       0.066510      1.232856      5.517646
  H      -0.628042      0.738611      7.080579
  H      -0.557126      3.496659      5.759275
  H      -0.297833      3.080269      7.477503
  H      -3.449430      6.267321      5.777578
  H      -2.269734      5.260889      4.878012
  H      -3.252287      4.886470      7.750494
  H      -1.568649      5.174847      7.239177
  H      -4.680711      1.786278      8.880483
  H      -4.857335      3.293139      7.956060
  H      -2.333473      1.549893      8.154962
  H      -2.533325      3.122132      8.974066
  C      -2.421966     -0.041897      4.908000
  N      -3.622083      0.192052      4.344036
  C      -4.377173     -0.702862      3.605449
  O      -5.229647     -0.329155      2.806328
  C      -4.125623     -2.171899      3.831976
  C      -4.217863     -3.043396      2.736945
  C      -4.026913     -4.412854      2.916081
  C      -3.763672     -4.936258      4.187824
  C      -3.698841     -4.060442      5.271857
  Br     -3.365302     -4.758144      7.019868
  C      -3.871812     -2.685790      5.113915
  C      -5.346602      4.865666      4.914636
  N      -5.724517      6.086174      5.214632
  C      -6.951570      6.482688      4.684533
  O      -7.433969      6.083743      3.618698
  C      -7.684515      7.498843      5.515887
  C      -8.794413      8.157823      4.970340
  C      -9.529185      9.054242      5.745512
  C      -9.178559      9.295693      7.079101
  C      -8.074784      8.625672      7.609547
  Br     -7.598599      8.922968      9.444392
  C      -7.317448      7.739946      6.849413
  C      -5.772192      1.724721      6.135803
  N      -6.665560      2.628347      6.514819
  C      -7.756268      2.832852      5.680803
  O      -7.897482      2.362074      4.544332
  C      -8.768537      3.798146      6.239661
  C      -8.763531      4.195029      7.586140
  C      -9.711011      5.107052      8.054021
  C     -10.667434      5.644064      7.186071
  C     -10.650126      5.249368      5.846287
  Br    -11.940769      6.001132      4.645093
  C      -9.717913      4.340354      5.359294
  H      -1.823221     -0.956831      4.778056
  H      -4.444647     -2.629808      1.752639
  H      -4.089360     -5.090632      2.061497
  H      -3.620383     -6.007812      4.333689
  H      -3.849455     -2.024787      5.981893
  H      -6.038616      4.173985      4.411468
  H      -9.074120      7.942061      3.938313
  H     -10.396232      9.564412      5.319436
  H      -9.754271      9.988727      7.694928
  H      -6.457808      7.219239      7.270502
  H      -6.044702      0.946706      5.403695
  H      -8.007060      3.778984      8.252705
  H      -9.707811      5.415487      9.102447
  H     -11.405737      6.364155      7.540838
  H      -9.674827      4.063465      4.305882
  N      -2.781173      2.702725      3.515937
  N      -2.164869      2.880464      2.392559
  H      -1.966276      3.819981      2.045842
  H      -1.923558      2.091950      1.789639
75
Coordinates from ORCA-job orca E -13838.989616774334
  N      -2.018780      1.020041      5.544210
  Mo     -3.575906      2.344498      5.043559
  N      -4.590381      1.552484      6.759716
  C      -4.334724      2.334911      7.971526
  C      -2.837041      2.530738      8.074540
  N      -2.337549      3.220263      6.838934
  C      -0.912962      2.867655      6.574575
  C      -0.785484      1.379973      6.194705
  C      -2.539940      4.699727      6.947807
  C      -3.082176      5.249699      5.640129
  N      -4.147451      4.366319      5.187586
  H       0.083176      1.242722      5.530512
  H      -0.623230      0.752377      7.085916
  H      -0.571189      3.503645      5.747628
  H      -0.303167      3.097681      7.464048
  H      -3.470965      6.269735      5.773257
  H      -2.286427      5.272891      4.873382
  H      -3.278580      4.874340      7.740119
  H      -1.595466      5.180992      7.245545
  H      -4.702712      1.788726      8.856816
  H      -4.870452      3.298445      7.944089
  H      -2.346677      1.552023      8.136896
  H      -2.548527      3.118563      8.960606
  C      -2.408124     -0.047496      4.900061
  N      -3.608807      0.191192      4.342811
  C      -4.365418     -0.700782      3.609876
  O      -5.222625     -0.320439      2.817861
  C      -4.115400     -2.168032      3.836439
  C      -4.211593     -3.039307      2.743593
  C      -4.027976     -4.407222      2.924535
  C      -3.770421     -4.928565      4.195363
  C      -3.701405     -4.052587      5.276609
  Br     -3.377249     -4.748960      7.026058
  C      -3.864876     -2.679295      5.116953
  C      -5.354002      4.868037      4.896076
  N      -5.731719      6.089745      5.194899
  C      -6.956313      6.486859      4.677519
  O      -7.440940      6.089869      3.613242
  C      -7.689706      7.486645      5.527040
  C      -8.807675      8.145126      5.001369
  C      -9.528993      9.039243      5.788003
  C      -9.159324      9.276583      7.114451
  C      -8.054465      8.599375      7.627059
  Br     -7.558184      8.881565      9.457713
  C      -7.308239      7.718340      6.855203
  C      -5.796644      1.731473      6.143236
  N      -6.687288      2.626677      6.539050
  C      -7.778704      2.819453      5.706185
  O      -7.923387      2.324473      4.579466
  C      -8.776022      3.804174      6.245326
  C      -8.766612      4.221487      7.582470
  C      -9.710657      5.140067      8.036165
  C     -10.666886      5.662492      7.163058
  C     -10.650410      5.250330      5.831315
  Br    -11.940916      5.985731      4.622127
  C      -9.722221      4.334622      5.357192
  H      -1.817702     -0.967360      4.776253
  H      -4.438109     -2.627560      1.760491
  H      -4.092260     -5.085218      2.072987
  H      -3.634721     -5.998930      4.342979
  H      -3.838366     -2.018037      5.982760
  H      -6.039817      4.172946      4.392980
  H      -9.102549      7.932478      3.974436
  H     -10.398226      9.553232      5.376368
  H      -9.720107      9.972451      7.737857
  H      -6.444788      7.196490      7.262326
  H      -6.049729      0.982321      5.376164
  H      -8.010067      3.817244      8.252975
  H      -9.704095      5.466602      9.076850
  H     -11.405386      6.383859      7.508105
  H      -9.681432      4.042736      4.308745
  N      -2.738134      2.709180      3.509078
  N      -2.094666      2.851034      2.388380
  H      -1.894527      3.780817      2.027128
  H      -1.875389      2.042625      1.810280
75
Coordinates from ORCA-job orca E -13838.992894540028
  N      -1.992543      1.005883      5.544507
  Mo     -3.538780      2.342962      5.034963
  N      -4.602167      1.566411      6.742460
  C      -4.341753      2.340060      7.955897
  C      -2.843482      2.529060      8.066117
  N      -2.335041      3.221762      6.837268
  C      -0.910804      2.869151      6.576896
  C      -0.771723      1.379016      6.208239
  C      -2.549441      4.698641      6.943377
  C      -3.095236      5.249064      5.635945
  N      -4.157215      4.365440      5.177006
  H       0.108337      1.244995      5.558629
  H      -0.614718      0.759332      7.105852
  H      -0.570176      3.501580      5.746962
  H      -0.301655      3.107327      7.464842
  H      -3.485882      6.267568      5.775103
  H      -2.297824      5.281095      4.871367
  H      -3.293372      4.863032      7.732799
  H      -1.610891      5.185171      7.250154
  H      -4.714996      1.795599      8.839646
  H      -4.870613      3.307552      7.933901
  H      -2.354180      1.550084      8.127694
  H      -2.556314      3.114137      8.954172
  C      -2.386140     -0.056052      4.896574
  N      -3.585084      0.192985      4.338597
  C      -4.345340     -0.690842      3.602971
  O      -5.199521     -0.298584      2.812408
  C      -4.105908     -2.159608      3.822681
  C      -4.200724     -3.024361      2.725119
  C      -4.029324     -4.393870      2.900896
  C      -3.786799     -4.922515      4.170716
  C      -3.719634     -4.052746      5.256273
  Br     -3.417160     -4.759500      7.005146
  C      -3.870097     -2.678020      5.102120
  C      -5.363008      4.859432      4.886513
  N      -5.749676      6.079931      5.180908
  C      -6.976318      6.465789      4.671612
  O      -7.455977      6.072334      3.603292
  C      -7.707166      7.471301      5.516391
  C      -8.824204      8.128885      4.988879
  C      -9.538578      9.033572      5.768457
  C      -9.163559      9.282069      7.090511
  C      -8.062158      8.602927      7.605750
  Br     -7.562049      8.894937      9.433440
  C      -7.321813      7.712373      6.840685
  C      -5.814521      1.739954      6.155476
  N      -6.705954      2.623432      6.568586
  C      -7.803268      2.814164      5.741048
  O      -7.967075      2.295607      4.627394
  C      -8.788041      3.809644      6.276932
  C      -8.760667      4.241879      7.608025
  C      -9.696812      5.167080      8.062242
  C     -10.662155      5.680718      7.195546
  C     -10.662576      5.254312      5.869024
  Br    -11.965079      5.980365      4.668274
  C      -9.743336      4.331509      5.393873
  H      -1.804861     -0.981980      4.778294
  H      -4.417184     -2.606890      1.742767
  H      -4.091343     -5.067337      2.046412
  H      -3.661528     -5.994157      4.314334
  H      -3.844585     -2.021563      5.970985
  H      -6.044762      4.155469      4.391383
  H      -9.124056      7.906866      3.965771
  H     -10.405818      9.548195      5.354887
  H      -9.716585      9.988432      7.707911
  H      -6.460087      7.190621      7.250110
  H      -6.046652      1.020644      5.354137
  H      -7.996456      3.845233      8.273302
  H      -9.675961      5.506839      9.097851
  H     -11.395962      6.405588      7.541684
  H      -9.717333      4.027727      4.348864
  N      -2.679459      2.712305      3.520402
  N      -2.006266      2.812602      2.408022
  H      -1.802028      3.732356      2.027231
  H      -1.808766      1.981258      1.857062
75
Coordinates from ORCA-job orca E -13838.995871398251
  N      -1.963628      0.991423      5.552766
  Mo     -3.494249      2.342770      5.032074
  N      -4.609528      1.584351      6.729799
  C      -4.342292      2.349552      7.947036
  C      -2.844179      2.528407      8.063392
  N      -2.327265      3.220809      6.838876
  C      -0.901841      2.867236      6.587442
  C      -0.754752      1.373700      6.231964
  C      -2.551895      4.696697      6.940495
  C      -3.101788      5.245141      5.633176
  N      -4.162312      4.360123      5.169226
  H       0.136676      1.240071      5.597642
  H      -0.606653      0.761205      7.136144
  H      -0.558007      3.493410      5.754104
  H      -0.295237      3.112669      7.475626
  H      -3.493809      6.262760      5.776875
  H      -2.304051      5.283623      4.869445
  H      -3.300502      4.856026      7.726666
  H      -1.618823      5.190565      7.251855
  H      -4.721165      1.807290      8.829784
  H      -4.863911      3.321210      7.928107
  H      -2.359321      1.547150      8.126515
  H      -2.558972      3.111078      8.953739
  C      -2.361987     -0.063894      4.898175
  N      -3.557246      0.199776      4.333946
  C      -4.323063     -0.671818      3.590283
  O      -5.171423     -0.264181      2.800208
  C      -4.100550     -2.143768      3.799002
  C      -4.195831     -2.999576      2.694298
  C      -4.040811     -4.372374      2.861906
  C      -3.814984     -4.912439      4.130258
  C      -3.747329     -4.051268      5.222792
  Br     -3.468132     -4.773078      6.969321
  C      -3.881071     -2.673573      5.077082
  C      -5.367921      4.849867      4.877451
  N      -5.758716      6.072356      5.159342
  C      -6.983311      6.453189      4.646320
  O      -7.470052      6.038108      3.587980
  C      -7.719302      7.460959      5.483751
  C      -8.842841      8.105001      4.953262
  C      -9.557864      9.017449      5.723473
  C      -9.177146      9.286644      7.040184
  C      -8.070375      8.619090      7.559518
  Br     -7.563699      8.936497      9.381220
  C      -7.329011      7.721588      6.803120
  C      -5.829387      1.750350      6.171722
  N      -6.727824      2.613524      6.605741
  C      -7.837405      2.799729      5.790744
  O      -8.019558      2.272358      4.684575
  C      -8.808445      3.807136      6.327625
  C      -8.763237      4.249567      7.655183
  C      -9.691097      5.181652      8.113675
  C     -10.664957      5.691885      7.254566
  C     -10.682532      5.256076      5.930805
  Br    -11.996548      5.977736      4.740877
  C      -9.772133      4.326215      5.451590
  H      -1.791098     -0.996914      4.785016
  H      -4.400026     -2.573068      1.713140
  H      -4.102675     -5.039301      2.002211
  H      -3.703046     -5.986523      4.267346
  H      -3.854886     -2.023570      5.950781
  H      -6.049375      4.140991      4.389193
  H      -9.146581      7.866908      3.934886
  H     -10.429367      9.522430      5.306779
  H      -9.729114     10.000567      7.649856
  H      -6.462339      7.210068      7.215255
  H      -6.041811      1.060652      5.338398
  H      -7.992693      3.854920      8.314268
  H      -9.656611      5.529405      9.146357
  H     -11.393412      6.420641      7.604280
  H      -9.760914      4.014060      4.408879
  N      -2.606248      2.717604      3.536908
  N      -1.904215      2.774754      2.438063
  H      -1.693101      3.683000      2.034104
  H      -1.729078      1.921559      1.913104
75
Coordinates from ORCA-job orca E -13838.998563274035
  N      -1.934697      0.977526      5.565795
  Mo     -3.449416      2.340096      5.033413
  N      -4.613634      1.599277      6.719878
  C      -4.340084      2.356022      7.943766
  C      -2.842702      2.526035      8.063773
  N      -2.319625      3.216925      6.840722
  C      -0.890472      2.864713      6.601538
  C      -0.736467      1.366886      6.260592
  C      -2.556327      4.693179      6.935911
  C      -3.114115      5.235617      5.628786
  N      -4.171537      4.343053      5.163317
  H       0.165439      1.232001      5.640918
  H      -0.598931      0.761045      7.171120
  H      -0.542030      3.483048      5.764125
  H      -0.288261      3.118456      7.491004
  H      -3.511308      6.251209      5.775389
  H      -2.318573      5.280998      4.863103
  H      -3.307832      4.849516      7.720255
  H      -1.628967      5.198727      7.246164
  H      -4.723313      1.814391      8.825430
  H      -4.857345      3.330291      7.926651
  H      -2.362895      1.542137      8.129411
  H      -2.559972      3.107079      8.956472
  C      -2.336151     -0.071906      4.902742
  N      -3.527208      0.206130      4.329530
  C      -4.298392     -0.652687      3.574453
  O      -5.140117     -0.230633      2.784304
  C      -4.091988     -2.128456      3.769700
  C      -4.185679     -2.973908      2.656194
  C      -4.045235     -4.350483      2.813277
  C      -3.835907     -4.904313      4.079657
  C      -3.769710     -4.053292      5.181102
  Br     -3.513418     -4.792849      6.923846
  C      -3.888853     -2.672165      5.046062
  C      -5.382219      4.824491      4.873700
  N      -5.782766      6.045536      5.148878
  C      -7.013308      6.413763      4.638350
  O      -7.500220      5.995026      3.579940
  C      -7.743943      7.441107      5.456788
  C      -8.863404      8.081934      4.912542
  C      -9.573225      9.015140      5.663937
  C      -9.191086      9.308604      6.976154
  C      -8.088773      8.643637      7.510514
  Br     -7.581850      8.992902      9.326759
  C      -7.352327      7.725719      6.772064
  C      -5.843471      1.756018      6.187143
  N      -6.750801      2.595541      6.642895
  C      -7.873709      2.781315      5.842145
  O      -8.083771      2.240137      4.748744
  C      -8.828043      3.804863      6.382163
  C      -8.756045      4.265578      7.703563
  C      -9.668485      5.212896      8.165566
  C     -10.653206      5.720103      7.315794
  C     -10.697863      5.266017      5.997533
  Br    -12.026704      5.981710      4.820740
  C      -9.803200      4.320492      5.515822
  H      -1.774283     -1.011312      4.793794
  H      -4.377110     -2.536596      1.676453
  H      -4.105712     -5.009515      1.946431
  H      -3.735668     -5.981352      4.208268
  H      -3.863763     -2.029735      5.926032
  H      -6.065811      4.108092      4.397352
  H      -9.167975      7.824927      3.898394
  H     -10.441541      9.517592      5.235792
  H      -9.738445     10.039543      7.570820
  H      -6.488717      7.216517      7.195054
  H      -6.041933      1.096282      5.324829
  H      -7.976727      3.872842      8.354543
  H      -9.612847      5.574708      9.193319
  H     -11.370449      6.459801      7.668248
  H      -9.814100      3.992555      4.477529
  N      -2.530523      2.722732      3.557267
  N      -1.804016      2.742303      2.474128
  H      -1.586847      3.638621      2.044623
  H      -1.649278      1.872029      1.968559
75
Coordinates from ORCA-job orca E -13839.000837599631
  N      -1.911627      0.966710      5.583506
  Mo     -3.405973      2.342056      5.035353
  N      -4.617444      1.624531      6.709079
  C      -4.339598      2.373386      7.940198
  C      -2.842244      2.532740      8.063158
  N      -2.309957      3.217664      6.839294
  C      -0.876701      2.862285      6.616671
  C      -0.722132      1.358451      6.293626
  C      -2.553491      4.695956      6.922960
  C      -3.117839      5.228275      5.613615
  N      -4.173026      4.326750      5.151486
  H       0.189265      1.216228      5.689242
  H      -0.599668      0.760348      7.211458
  H      -0.520466      3.469220      5.774207
  H      -0.280652      3.124947      7.508012
  H      -3.519154      6.242828      5.758151
  H      -2.325319      5.275226      4.844849
  H      -3.305536      4.854822      7.706512
  H      -1.629585      5.211573      7.227439
  H      -4.728479      1.832764      8.820252
  H      -4.852988      3.349925      7.922604
  H      -2.370492      1.545148      8.133309
  H      -2.560128      3.113459      8.956734
  C      -2.317220     -0.077339      4.912710
  N      -3.501882      0.216280      4.327958
  C      -4.278353     -0.629899      3.560930
  O      -5.110753     -0.194794      2.768403
  C      -4.088386     -2.109523      3.745817
  C      -4.177494     -2.946087      2.624641
  C      -4.051515     -4.325823      2.772932
  C      -3.861409     -4.891807      4.037977
  C      -3.799685     -4.049513      5.147214
  Br     -3.570137     -4.804785      6.887059
  C      -3.904485     -2.665549      5.021049
  C      -5.388120      4.803573      4.863592
  N      -5.788323      6.027040      5.128671
  C      -7.023682      6.391128      4.620792
  O      -7.531481      5.943598      3.583680
  C      -7.752348      7.423144      5.435905
  C      -8.884243      8.047954      4.897625
  C      -9.589728      8.988979      5.644796
  C      -9.190609      9.305936      6.947407
  C      -8.075964      8.656318      7.477164
  Br     -7.546023      9.037216      9.280945
  C      -7.343833      7.731041      6.741926
  C      -5.858406      1.771379      6.196715
  N      -6.774760      2.585723      6.673931
  C      -7.910545      2.763204      5.885347
  O      -8.146560      2.198953      4.810578
  C      -8.853701      3.801509      6.422365
  C      -8.758635      4.289500      7.733539
  C      -9.662605      5.248108      8.191954
  C     -10.661695      5.739654      7.348353
  C     -10.729548      5.258713      6.039584
  Br    -12.078635      5.950135      4.871108
  C      -9.843322      4.301387      5.562570
  H      -1.766078     -1.024103      4.809543
  H      -4.353724     -2.499331      1.645579
  H      -4.108422     -4.977793      1.899601
  H      -3.772725     -5.971355      4.159448
  H      -3.883133     -2.029625      5.906441
  H      -6.076841      4.082241      4.400027
  H      -9.200804      7.773074      3.891324
  H     -10.467734      9.479240      5.220600
  H      -9.734338     10.043794      7.538141
  H      -6.470181      7.234055      7.160412
  H      -6.049604      1.140596      5.310188
  H      -7.968473      3.907640      8.379037
  H      -9.589156      5.630468      9.211873
  H     -11.373108      6.487110      7.698267
  H      -9.873152      3.950712      4.531593
  N      -2.456050      2.727088      3.581570
  N      -1.708209      2.713695      2.513840
  H      -1.486787      3.596347      2.056638
  H      -1.574042      1.831732      2.020497
75
Coordinates from ORCA-job orca E -13839.002747708941
  N      -1.897852      0.957115      5.598997
  Mo     -3.378577      2.340622      5.043757
  N      -4.624106      1.634688      6.704375
  C      -4.344565      2.370930      7.944663
  C      -2.846981      2.527620      8.066953
  N      -2.310380      3.212574      6.843324
  C      -0.872632      2.858525      6.633371
  C      -0.715285      1.350464      6.321269
  C      -2.563472      4.691740      6.919875
  C      -3.139930      5.215034      5.610745
  N      -4.189429      4.300777      5.153653
  H       0.203202      1.204493      5.728577
  H      -0.604342      0.757046      7.243477
  H      -0.512652      3.458306      5.787600
  H      -0.282547      3.128630      7.526341
  H      -3.549469      6.226233      5.755687
  H      -2.352923      5.267545      4.836908
  H      -3.311886      4.849276      7.707242
  H      -1.642402      5.217754      7.214878
  H      -4.733854      1.824479      8.820828
  H      -4.859977      3.346718      7.932525
  H      -2.379352      1.538173      8.136432
  H      -2.564026      3.106264      8.961774
  C      -2.303843     -0.080713      4.917875
  N      -3.483564      0.224021      4.324988
  C      -4.260466     -0.611534      3.545141
  O      -5.087119     -0.165679      2.753116
  C      -4.077213     -2.093996      3.716492
  C      -4.157443     -2.919364      2.586250
  C      -4.036652     -4.301053      2.722054
  C      -3.860635     -4.880496      3.983305
  C      -3.807652     -4.049304      5.101663
  Br     -3.598028     -4.822879      6.835963
  C      -3.907358     -2.663685      4.988059
  C      -5.410686      4.768738      4.871849
  N      -5.815346      5.991948      5.131092
  C      -7.057397      6.344130      4.626599
  O      -7.568618      5.885903      3.596279
  C      -7.772954      7.403742      5.418004
  C      -8.901811      8.024517      4.868304
  C      -9.594746      8.992129      5.593400
  C      -9.185790      9.340607      6.885034
  C      -8.074177      8.695404      7.427099
  Br     -7.531321      9.120910      9.217150
  C      -7.354492      7.743594      6.713265
  C      -5.876504      1.767385      6.214222
  N      -6.801545      2.551106      6.721732
  C      -7.956008      2.713259      5.954557
  O      -8.221197      2.124079      4.901228
  C      -8.872218      3.783415      6.478783
  C      -8.743270      4.310175      7.772174
  C      -9.622368      5.297837      8.217729
  C     -10.628920      5.781157      7.377834
  C     -10.729929      5.262020      6.085586
  Br    -12.086367      5.943523      4.919675
  C      -9.869700      4.274068      5.622817
  H      -1.759145     -1.031398      4.815246
  H      -4.322489     -2.462311      1.609683
  H      -4.086795     -4.943957      1.841248
  H      -3.776268     -5.961707      4.094862
  H      -3.893008     -2.036378      5.879976
  H      -6.099929      4.041203      4.418293
  H      -9.225881      7.725248      3.871132
  H     -10.470673      9.478762      5.160098
  H      -9.719677     10.099763      7.458010
  H      -6.482825      7.250163      7.140617
  H      -6.067150      1.168140      5.305571
  H      -7.946890      3.933923      8.413769
  H      -9.522827      5.709779      9.224115
  H     -11.320592      6.551808      7.717638
  H      -9.925603      3.891412      4.604177
  N      -2.402462      2.737144      3.607121
  N      -1.639247      2.708614      2.550695
  H      -1.426758      3.582087      2.070593
  H      -1.522886      1.823960      2.056156
75
Coordinates from ORCA-job orca E -13839.004430211269
  N      -1.891935      0.948665      5.617688
  Mo     -3.352472      2.345185      5.047541
  N      -4.633161      1.658790      6.691781
  C      -4.355422      2.383992      7.939277
  C      -2.857177      2.533832      8.066911
  N      -2.307966      3.213569      6.844711
  C      -0.867904      2.851476      6.652667
  C      -0.715854      1.338312      6.353382
  C      -2.561494      4.694737      6.909317
  C      -3.144003      5.208864      5.597262
  N      -4.189315      4.285344      5.144700
  H       0.209703      1.182115      5.774735
  H      -0.622073      0.750928      7.281143
  H      -0.498459      3.441278      5.804283
  H      -0.285939      3.127127      7.548849
  H      -3.558448      6.218340      5.738807
  H      -2.359779      5.261616      4.821025
  H      -3.305592      4.856957      7.699763
  H      -1.639829      5.224435      7.195044
  H      -4.750155      1.834585      8.810790
  H      -4.869031      3.360902      7.929360
  H      -2.397771      1.541056      8.138897
  H      -2.572799      3.111491      8.961757
  C      -2.298849     -0.082593      4.926917
  N      -3.470430      0.233926      4.322705
  C      -4.245582     -0.592327      3.531065
  O      -5.062252     -0.136619      2.734820
  C      -4.071309     -2.077010      3.695422
  C      -4.138554     -2.894559      2.558872
  C      -4.025118     -4.277334      2.687042
  C      -3.869656     -4.865849      3.946433
  C      -3.829590     -4.042240      5.070802
  Br     -3.648801     -4.828718      6.802465
  C      -3.922011     -2.655831      4.965062
  C      -5.414471      4.747177      4.868641
  N      -5.820018      5.971357      5.121597
  C      -7.071451      6.310712      4.629141
  O      -7.601987      5.823084      3.623333
  C      -7.776824      7.382828      5.412922
  C      -8.921172      7.984554      4.874558
  C      -9.604269      8.963399      5.593514
  C      -9.169590      9.342531      6.867579
  C      -8.042015      8.716747      7.398833
  Br     -7.462769      9.186038      9.166269
  C      -7.332242      7.753980      6.690411
  C      -5.892392      1.780164      6.216790
  N      -6.822498      2.540487      6.749158
  C      -7.990755      2.684965      5.997619
  O      -8.293417      2.042641      4.986931
  C      -8.892236      3.774627      6.508036
  C      -8.729782      4.346555      7.777900
  C      -9.596418      5.350511      8.210148
  C     -10.623398      5.805581      7.379659
  C     -10.757415      5.241786      6.109667
  Br    -12.141323      5.884828      4.954151
  C      -9.910504      4.236485      5.660933
  H      -1.762750     -1.038458      4.827889
  H      -4.287577     -2.430566      1.583112
  H      -4.065217     -4.913871      1.801275
  H      -3.791346     -5.947965      4.051959
  H      -3.918047     -2.034453      5.861117
  H      -6.104843      4.012559      4.428903
  H      -9.264876      7.661457      3.891617
  H     -10.492694      9.434783      5.169197
  H      -9.696012     10.110606      7.435338
  H      -6.448209      7.275557      7.109093
  H      -6.085629      1.209478      5.290812
  H      -7.917814      3.991302      8.411668
  H      -9.471266      5.797357      9.198466
  H     -11.305165      6.589044      7.709459
  H      -9.992465      3.817888      4.658421
  N      -2.348564      2.744038      3.630808
  N      -1.569175      2.706372      2.584854
  H      -1.370883      3.572478      2.085123
  H      -1.471372      1.823146      2.083370
75
Coordinates from ORCA-job orca E -13839.006711423810
  N      -1.884186      0.938323      5.633238
  Mo     -3.323366      2.350017      5.037704
  N      -4.649541      1.677082      6.660060
  C      -4.377950      2.386128      7.918331
  C      -2.879544      2.529965      8.061808
  N      -2.310555      3.211012      6.847398
  C      -0.868050      2.841372      6.677429
  C      -0.718144      1.324718      6.388078
  C      -2.565089      4.692578      6.908001
  C      -3.144765      5.204989      5.593505
  N      -4.183738      4.276419      5.133523
  H       0.218457      1.159845      5.826841
  H      -0.644237      0.742399      7.322093
  H      -0.485163      3.424787      5.830810
  H      -0.298536      3.119340      7.580459
  H      -3.564166      6.212344      5.735144
  H      -2.357480      5.262432      4.820820
  H      -3.310540      4.854132      7.697249
  H      -1.644356      5.222770      7.195545
  H      -4.782712      1.830566      8.781469
  H      -4.888255      3.365058      7.913068
  H      -2.426386      1.534758      8.134722
  H      -2.599910      3.103215      8.960732
  C      -2.290510     -0.087897      4.935784
  N      -3.450000      0.240780      4.311440
  C      -4.218952     -0.578815      3.507335
  O      -5.021682     -0.116006      2.701032
  C      -4.054159     -2.064809      3.672298
  C      -4.105736     -2.879906      2.533650
  C      -3.999114     -4.263063      2.662224
  C      -3.866111     -4.854280      3.923574
  C      -3.841564     -4.032868      5.049462
  Br     -3.691879     -4.823339      6.783650
  C      -3.927499     -2.646299      4.943609
  C      -5.409465      4.733851      4.854101
  N      -5.820124      5.957077      5.104278
  C      -7.071788      6.289134      4.606783
  O      -7.599279      5.792602      3.605424
  C      -7.779493      7.368092      5.380402
  C      -8.924945      7.962525      4.836336
  C      -9.609297      8.947869      5.545118
  C      -9.175280      9.340800      6.814686
  C      -8.047262      8.721846      7.352016
  Br     -7.469812      9.210151      9.114645
  C      -7.335752      7.753130      6.653487
  C      -5.912058      1.793295      6.198906
  N      -6.840858      2.529346      6.774296
  C      -8.024528      2.675204      6.044975
  O      -8.354177      2.023352      5.047060
  C      -8.904734      3.778363      6.562160
  C      -8.720913      4.350348      7.827980
  C      -9.574493      5.360666      8.269680
  C     -10.607943      5.823260      7.452115
  C     -10.761152      5.260915      6.184673
  Br    -12.152030      5.916727      5.044792
  C      -9.928863      4.248137      5.726942
  H      -1.762660     -1.050392      4.846554
  H      -4.237461     -2.413984      1.555970
  H      -4.026921     -4.897744      1.775092
  H      -3.793142     -5.936627      4.029365
  H      -3.935309     -2.026535      5.840353
  H      -6.093630      3.995528      4.411693
  H      -9.268573      7.628721      3.857167
  H     -10.498236      9.413746      5.116273
  H      -9.702393     10.114274      7.374288
  H      -6.451124      7.280396      7.076851
  H      -6.109302      1.259977      5.244330
  H      -7.904927      3.988049      8.451818
  H      -9.434230      5.806442      9.255328
  H     -11.279773      6.611604      7.789712
  H     -10.026878      3.828871      4.726228
  N      -2.285643      2.749947      3.645727
  N      -1.479147      2.698082      2.612469
  H      -1.417730      3.550299      2.036802
  H      -1.453138      1.811139      2.092609
75
Coordinates from ORCA-job orca E -13839.008398797065
  N      -1.885735      0.934172      5.645437
  Mo     -3.306725      2.357514      5.027602
  N      -4.657615      1.700916      6.633655
  C      -4.388554      2.396442      7.898928
  C      -2.890836      2.533161      8.052228
  N      -2.308574      3.213030      6.843711
  C      -0.865851      2.835192      6.689709
  C      -0.724733      1.315943      6.409268
  C      -2.560926      4.695187      6.901627
  C      -3.147961      5.204874      5.589307
  N      -4.181867      4.268487      5.130230
  H       0.214878      1.140352      5.859064
  H      -0.665481      0.739128      7.347188
  H      -0.472564      3.411858      5.843264
  H      -0.304442      3.114394      7.597316
  H      -3.574137      6.208893      5.733682
  H      -2.363307      5.267941      4.814955
  H      -3.300292      4.858180      7.696297
  H      -1.637801      5.224573      7.181524
  H      -4.798760      1.836050      8.755949
  H      -4.896459      3.376672      7.898995
  H      -2.444366      1.534990      8.124912
  H      -2.611846      3.103235      8.953240
  C      -2.292397     -0.089291      4.945079
  N      -3.440650      0.246531      4.303710
  C      -4.203523     -0.571315      3.492233
  O      -4.995225     -0.106209      2.676882
  C      -4.043809     -2.057701      3.659507
  C      -4.081301     -2.872437      2.520027
  C      -3.975312     -4.255427      2.649000
  C      -3.856240     -4.846601      3.911035
  C      -3.846300     -4.025424      5.037254
  Br     -3.714915     -4.816001      6.771820
  C      -3.932867     -2.639312      4.931506
  C      -5.413391      4.718202      4.861415
  N      -5.828679      5.938449      5.116628
  C      -7.090041      6.262277      4.633455
  O      -7.631043      5.756378      3.644085
  C      -7.783806      7.354516      5.402036
  C      -8.935628      7.944579      4.865612
  C      -9.605095      8.944248      5.568633
  C      -9.149871      9.356316      6.825023
  C      -8.016127      8.741166      7.355220
  Br     -7.410207      9.255928      9.100511
  C      -7.319148      7.758248      6.661994
  C      -5.926779      1.798979      6.186970
  N      -6.859305      2.502553      6.797077
  C      -8.061073      2.622775      6.089914
  O      -8.406916      1.941727      5.115872
  C      -8.921245      3.755475      6.578256
  C      -8.714443      4.376541      7.821343
  C      -9.552167      5.413307      8.234918
  C     -10.592065      5.853263      7.411239
  C     -10.767767      5.241484      6.165941
  Br    -12.167029      5.866095      5.016050
  C      -9.952058      4.202010      5.736871
  H      -1.771870     -1.056145      4.863469
  H      -4.201141     -2.406597      1.541202
  H      -3.991934     -4.889887      1.761277
  H      -3.782867     -5.928694      4.017209
  H      -3.951794     -2.019964      5.828498
  H      -6.094678      3.973936      4.424351
  H      -9.295465      7.597209      3.896320
  H     -10.498792      9.407101      5.145558
  H      -9.665009     10.141514      7.379804
  H      -6.429434      7.289274      7.079507
  H      -6.131146      1.295942      5.225892
  H      -7.893962      4.030873      8.450466
  H      -9.394551      5.897661      9.203787
  H     -11.252101      6.661012      7.727554
  H     -10.069314      3.742077      4.753986
  N      -2.253793      2.754887      3.657259
  N      -1.431609      2.711328      2.632028
  H      -1.514563      3.528119      2.013859
  H      -1.455485      1.834075      2.104334
75
Coordinates from ORCA-job orca E -13839.009339017644
  N      -1.888671      0.934673      5.665933
  Mo     -3.266417      2.384537      4.999698
  N      -4.665381      1.765258      6.579142
  C      -4.400868      2.444621      7.852499
  C      -2.902924      2.559957      8.027803
  N      -2.288058      3.228582      6.828361
  C      -0.848328      2.824657      6.706163
  C      -0.733695      1.298959      6.445558
  C      -2.521554      4.714350      6.874767
  C      -3.103095      5.221395      5.558018
  N      -4.135011      4.283305      5.095837
  H       0.210501      1.095548      5.914360
  H      -0.705130      0.732896      7.391799
  H      -0.429517      3.383543      5.859720
  H      -0.300897      3.104096      7.621639
  H      -3.529937      6.225408      5.697532
  H      -2.315482      5.280662      4.787382
  H      -3.254870      4.892754      7.670854
  H      -1.591073      5.233059      7.147134
  H      -4.829282      1.883867      8.699874
  H      -4.896577      3.431130      7.853447
  H      -2.475340      1.554559      8.108165
  H      -2.626650      3.126759      8.931276
  C      -2.301411     -0.085989      4.965396
  N      -3.426211      0.266285      4.291845
  C      -4.183992     -0.546660      3.470829
  O      -4.947579     -0.073710      2.633083
  C      -4.052945     -2.034817      3.653091
  C      -4.070463     -2.855857      2.518284
  C      -3.987685     -4.240314      2.658877
  C      -3.911674     -4.826444      3.927299
  C      -3.921996     -3.998600      5.048000
  Br     -3.849495     -4.782280      6.790730
  C      -3.986481     -2.611078      4.931156
  C      -5.367689      4.730854      4.828082
  N      -5.788693      5.947725      5.086273
  C      -7.050422      6.261634      4.595358
  O      -7.577240      5.755021      3.599968
  C      -7.764485      7.337494      5.368999
  C      -8.926402      7.909156      4.834236
  C      -9.621792      8.884131      5.544642
  C      -9.182444      9.289830      6.806804
  C      -8.036491      8.695723      7.334389
  Br     -7.452287      9.202220      9.088437
  C      -7.313915      7.737370      6.633660
  C      -5.934113      1.852149      6.140604
  N      -6.864045      2.520636      6.791391
  C      -8.073850      2.643994      6.104591
  O      -8.430771      1.968162      5.140870
  C      -8.939319      3.752696      6.616051
  C      -8.739968      4.326727      7.870549
  C      -9.585053      5.341165      8.312829
  C     -10.622682      5.808368      7.505934
  C     -10.790275      5.243571      6.248180
  Br    -12.184374      5.908563      5.119125
  C      -9.970812      4.222743      5.791086
  H      -1.798556     -1.064383      4.902063
  H      -4.156097     -2.394006      1.533738
  H      -3.988735     -4.879610      1.775097
  H      -3.856061     -5.909585      4.042673
  H      -4.022573     -1.986533      5.823444
  H      -6.044402      3.984111      4.389742
  H      -9.275493      7.565452      3.861874
  H     -10.524637      9.330640      5.123869
  H      -9.719994     10.052614      7.368613
  H      -6.416678      7.282528      7.050208
  H      -6.154268      1.387571      5.169872
  H      -7.921691      3.960526      8.487465
  H      -9.435319      5.786100      9.290827
  H     -11.285793      6.602022      7.844333
  H     -10.085012      3.796187      4.800008
  N      -2.180025      2.751643      3.649896
  N      -1.326260      2.697725      2.630932
  H      -1.444854      3.477319      1.981399
  H      -1.348123      1.810869      2.127904
75
Coordinates from ORCA-job orca E -13839.010365474072
  N      -1.900354      0.933152      5.688532
  Mo     -3.253796      2.393904      4.990551
  N      -4.675286      1.800238      6.556297
  C      -4.417171      2.475841      7.830579
  C      -2.921141      2.583029      8.019525
  N      -2.287221      3.239572      6.823961
  C      -0.850201      2.821424      6.721732
  C      -0.749041      1.292211      6.476001
  C      -2.510119      4.727914      6.858549
  C      -3.098548      5.229348      5.541240
  N      -4.129113      4.285699      5.085984
  H       0.197912      1.073581      5.955960
  H      -0.735213      0.735470      7.427930
  H      -0.416692      3.368000      5.874551
  H      -0.310606      3.103734      7.641263
  H      -3.529502      6.231686      5.679842
  H      -2.314035      5.289094      4.767964
  H      -3.234892      4.918994      7.659239
  H      -1.573640      5.241786      7.118523
  H      -4.854665      1.917234      8.674538
  H      -4.908543      3.464140      7.829191
  H      -2.502725      1.575030      8.110498
  H      -2.650203      3.152693      8.922438
  C      -2.313164     -0.086585      4.987138
  N      -3.422553      0.271984      4.292845
  C      -4.173297     -0.538390      3.463038
  O      -4.918596     -0.060495      2.610836
  C      -4.049121     -2.027185      3.640735
  C      -4.041862     -2.840846      2.499520
  C      -3.957961     -4.225732      2.632661
  C      -3.905783     -4.819546      3.899556
  C      -3.941711     -3.999181      5.026213
  Br     -3.901355     -4.793575      6.766214
  C      -4.007805     -2.611211      4.917214
  C      -5.369968      4.723154      4.839266
  N      -5.796972      5.936240      5.102767
  C      -7.078239      6.229770      4.649461
  O      -7.638655      5.691561      3.687745
  C      -7.771477      7.319343      5.421637
  C      -8.959335      7.866441      4.916606
  C      -9.633295      8.856953      5.627504
  C      -9.145706      9.303072      6.861096
  C      -7.973994      8.733040      7.359237
  Br     -7.322265      9.295406      9.073939
  C      -7.272695      7.759434      6.657067
  C      -5.946063      1.864400      6.127837
  N      -6.885789      2.506649      6.787668
  C      -8.116242      2.587422      6.127357
  O      -8.520026      1.821676      5.227868
  C      -8.967012      3.726244      6.604595
  C      -8.716855      4.389899      7.817445
  C      -9.544015      5.435809      8.225049
  C     -10.615116      5.844531      7.423600
  C     -10.833689      5.190127      6.207014
  Br    -12.272011      5.776673      5.082775
  C     -10.031994      4.137873      5.786107
  H      -1.818183     -1.068672      4.933695
  H      -4.107303     -2.372706      1.515714
  H      -3.938821     -4.859151      1.744241
  H      -3.848440     -5.902785      4.009170
  H      -4.063721     -1.992882      5.813398
  H      -6.049162      3.968466      4.417158
  H      -9.345275      7.492444      3.966674
  H     -10.556335      9.284185      5.230164
  H      -9.666002     10.078445      7.423596
  H      -6.354820      7.324374      7.050295
  H      -6.163799      1.413398      5.151493
  H      -7.872360      4.069451      8.429960
  H      -9.353421      5.951709      9.171303
  H     -11.264367      6.662056      7.733970
  H     -10.185812      3.642404      4.826704
  N      -2.152477      2.740161      3.648806
  N      -1.279296      2.669217      2.630476
  H      -1.382595      3.429226      1.953153
  H      -1.268274      1.758166      2.167101
75
Coordinates from ORCA-job orca E -13839.011621305875
  N      -1.910616      0.939242      5.682817
  Mo     -3.259446      2.403159      4.983967
  N      -4.661263      1.791867      6.537829
  C      -4.410172      2.449978      7.821994
  C      -2.917192      2.564571      8.015477
  N      -2.281198      3.233787      6.829782
  C      -0.847127      2.815219      6.723325
  C      -0.752670      1.290894      6.463007
  C      -2.499013      4.721803      6.881739
  C      -3.102592      5.238234      5.576341
  N      -4.129967      4.293803      5.117163
  H       0.188873      1.074782      5.936095
  H      -0.733218      0.728710      7.407782
  H      -0.412561      3.368647      5.882852
  H      -0.305561      3.086821      7.644169
  H      -3.541421      6.234875      5.731569
  H      -2.323563      5.314364      4.798647
  H      -3.210738      4.910228      7.696145
  H      -1.555358      5.228772      7.130669
  H      -4.843415      1.875768      8.657705
  H      -4.908021      3.436196      7.838809
  H      -2.494502      1.557608      8.099332
  H      -2.652767      3.126650      8.925378
  C      -2.319530     -0.076272      4.973464
  N      -3.424758      0.281274      4.277516
  C      -4.172821     -0.531139      3.448934
  O      -4.926287     -0.056251      2.602127
  C      -4.055227     -2.017550      3.637136
  C      -4.063707     -2.842820      2.504472
  C      -3.982650     -4.225624      2.648085
  C      -3.916608     -4.805107      3.916544
  C      -3.937014     -3.973004      5.034641
  Br     -3.875105     -4.746821      6.776610
  C      -4.001408     -2.587237      4.915585
  C      -5.376844      4.723411      4.888785
  N      -5.808771      5.932571      5.160736
  C      -7.082378      6.229408      4.692724
  O      -7.628913      5.689816      3.723615
  C      -7.777657      7.326918      5.444737
  C      -8.952971      7.874124      4.917351
  C      -9.628401      8.879159      5.605181
  C      -9.154320      9.338982      6.838518
  C      -7.993602      8.768455      7.358675
  Br     -7.356567      9.351527      9.071401
  C      -7.291380      7.780755      6.679442
  C      -5.937790      1.834464      6.120271
  N      -6.898039      2.438859      6.801165
  C      -8.137335      2.499612      6.160375
  O      -8.527492      1.743060      5.261018
  C      -8.973064      3.665508      6.612179
  C      -8.708658      4.360822      7.807769
  C      -9.505163      5.444490      8.185708
  C     -10.559843      5.859063      7.371545
  C     -10.796448      5.169841      6.174596
  Br    -12.211157      5.765486      5.031630
  C     -10.026253      4.080604      5.783613
  H      -1.822814     -1.053102      4.909861
  H      -4.139680     -2.385544      1.519383
  H      -3.976240     -4.868544      1.766933
  H      -3.859928     -5.886075      4.034235
  H      -4.045435     -1.959812      5.805859
  H      -6.050482      3.973274      4.450058
  H      -9.327353      7.490467      3.967782
  H     -10.541562      9.306744      5.190494
  H      -9.676822     10.125230      7.384246
  H      -6.381067      7.347642      7.088658
  H      -6.145514      1.390832      5.126888
  H      -7.873747      4.040180      8.428626
  H      -9.300277      5.987918      9.117061
  H     -11.181633      6.708695      7.655879
  H     -10.196590      3.558319      4.839649
  N      -2.180153      2.763208      3.632318
  N      -1.323135      2.726368      2.608389
  H      -1.476878      3.470464      1.921480
  H      -1.268900      1.807607      2.165022
75
Coordinates from ORCA-job orca E -13839.012839578500
  N      -1.907430      0.950042      5.695036
  Mo     -3.228188      2.425805      4.966423
  N      -4.641863      1.833827      6.509045
  C      -4.397420      2.488726      7.795381
  C      -2.905068      2.594643      8.001191
  N      -2.250648      3.252428      6.819294
  C      -0.821371      2.816488      6.726475
  C      -0.746560      1.288818      6.476927
  C      -2.450403      4.743196      6.865211
  C      -3.056233      5.260119      5.560107
  N      -4.084679      4.316816      5.103397
  H       0.194145      1.054621      5.954718
  H      -0.738584      0.732812      7.426659
  H      -0.372768      3.358332      5.885158
  H      -0.282580      3.087361      7.649485
  H      -3.495083      6.256757      5.714820
  H      -2.278715      5.334920      4.781150
  H      -3.151727      4.947388      7.684627
  H      -1.497942      5.239880      7.101148
  H      -4.840789      1.916754      8.627255
  H      -4.890263      3.477359      7.809824
  H      -2.491584      1.585211      8.096852
  H      -2.647495      3.159478      8.911294
  C      -2.318317     -0.065200      4.986017
  N      -3.410717      0.298736      4.274032
  C      -4.158292     -0.510282      3.441672
  O      -4.884777     -0.030269      2.573451
  C      -4.073269     -1.997113      3.645339
  C      -4.058750     -2.829990      2.518613
  C      -4.017956     -4.214887      2.676590
  C      -4.017989     -4.789096      3.953366
  C      -4.060652     -3.949034      5.064672
  Br     -4.094826     -4.715474      6.817248
  C      -4.082818     -2.560686      4.931321
  C      -5.334183      4.743941      4.886983
  N      -5.770120      5.950099      5.165614
  C      -7.043442      6.242514      4.693784
  O      -7.578089      5.706104      3.715740
  C      -7.755829      7.323295      5.452126
  C      -8.942614      7.850629      4.930241
  C      -9.641853      8.831363      5.628583
  C      -9.179719      9.286184      6.866953
  C      -8.004669      8.739042      7.380137
  Br     -7.381315      9.317608      9.099136
  C      -7.279113      7.775756      6.690221
  C      -5.917999      1.856620      6.095187
  N      -6.887445      2.436408      6.775250
  C      -8.125580      2.483407      6.142074
  O      -8.516851      1.709584      5.263746
  C      -8.976243      3.633867      6.597573
  C      -8.716171      4.322950      7.791573
  C      -9.525328      5.391814      8.176735
  C     -10.587869      5.799960      7.369866
  C     -10.820582      5.116904      6.174236
  Br    -12.246601      5.703146      5.040767
  C     -10.039118      4.039764      5.777543
  H      -1.828998     -1.047571      4.928889
  H      -4.086649     -2.376839      1.526667
  H      -3.994563     -4.863990      1.800446
  H      -3.996103     -5.872275      4.082263
  H      -4.149600     -1.926687      5.815153
  H      -6.009120      3.996536      4.447036
  H      -9.309092      7.467882      3.978548
  H     -10.565836      9.240900      5.219140
  H      -9.723476     10.049278      7.423083
  H      -6.359297      7.358815      7.095210
  H      -6.120115      1.417046      5.102503
  H      -7.874620      4.008845      8.406636
  H      -9.324346      5.928042      9.106570
  H     -11.215576      6.642589      7.656963
  H     -10.210095      3.519280      4.835674
  N      -2.141236      2.774968      3.605453
  N      -1.293702      2.761497      2.587145
  H      -1.509232      3.472638      1.879491
  H      -1.195882      1.835834      2.166828
75
Coordinates from ORCA-job orca E -13839.013668241605
  N      -1.926021      0.947958      5.710496
  Mo     -3.209422      2.439571      4.942908
  N      -4.647796      1.880333      6.473938
  C      -4.410726      2.537506      7.759981
  C      -2.918544      2.628639      7.983244
  N      -2.237870      3.266392      6.804266
  C      -0.815325      2.805627      6.730695
  C      -0.763690      1.273167      6.497524
  C      -2.413331      4.760831      6.838134
  C      -3.015646      5.276694      5.530358
  N      -4.048626      4.338679      5.076191
  H       0.177792      1.016065      5.983555
  H      -0.771262      0.726359      7.455394
  H      -0.348445      3.331196      5.887714
  H      -0.280471      3.077216      7.656641
  H      -3.449539      6.276095      5.681170
  H      -2.237356      5.344660      4.751913
  H      -3.105748      4.985378      7.659206
  H      -1.450975      5.243094      7.063745
  H      -4.870166      1.974528      8.589496
  H      -4.893274      3.530967      7.765262
  H      -2.518573      1.615937      8.097503
  H      -2.668541      3.199882      8.891525
  C      -2.342000     -0.067407      5.002766
  N      -3.419895      0.306030      4.273954
  C      -4.171704     -0.501987      3.444366
  O      -4.887679     -0.024412      2.566619
  C      -4.095230     -1.986557      3.658362
  C      -4.096268     -2.830920      2.540125
  C      -4.055491     -4.212306      2.708548
  C      -4.037184     -4.770996      3.986930
  C      -4.062002     -3.919186      5.089726
  Br     -4.062630     -4.662910      6.843396
  C      -4.085857     -2.534467      4.946324
  C      -5.300420      4.765226      4.872642
  N      -5.738588      5.967937      5.163783
  C      -7.020302      6.256073      4.709521
  O      -7.563132      5.723942      3.732753
  C      -7.737190      7.318581      5.490434
  C      -8.946993      7.826294      4.999388
  C      -9.652425      8.784678      5.722970
  C      -9.173079      9.236809      6.955588
  C      -7.974581      8.710697      7.437222
  Br     -7.326080      9.286386      9.147650
  C      -7.243040      7.769833      6.722070
  C      -5.923733      1.882565      6.064029
  N      -6.897687      2.442588      6.739840
  C      -8.137963      2.468819      6.115074
  O      -8.535232      1.666433      5.266909
  C      -8.994787      3.619827      6.557809
  C      -8.737822      4.318159      7.742280
  C      -9.555938      5.381053      8.120001
  C     -10.622512      5.777073      7.312428
  C     -10.850217      5.086799      6.124801
  Br    -12.278672      5.659407      4.987881
  C     -10.062885      4.011290      5.738262
  H      -1.864544     -1.059566      4.957042
  H      -4.135708     -2.388915      1.546237
  H      -4.044080     -4.870895      1.839092
  H      -4.012339     -5.850816      4.123496
  H      -4.133679     -1.890071      5.824223
  H      -5.979922      4.017299      4.441432
  H      -9.326529      7.444659      4.051975
  H     -10.594978      9.178079      5.337609
  H      -9.721944      9.980962      7.532147
  H      -6.305266      7.368763      7.103427
  H      -6.117622      1.446790      5.071892
  H      -7.893666      4.013541      8.358278
  H      -9.359376      5.921317      9.043389
  H     -11.254880      6.617811      7.591396
  H     -10.235025      3.480729      4.804617
  N      -2.113225      2.763675      3.582901
  N      -1.262634      2.754066      2.567251
  H      -1.505029      3.425184      1.827076
  H      -1.066663      1.821492      2.202773
75
Coordinates from ORCA-job orca E -13839.014448400010
  N      -1.929327      0.952173      5.725648
  Mo     -3.185707      2.452436      4.931395
  N      -4.637488      1.906084      6.449372
  C      -4.409971      2.559670      7.739079
  C      -2.919628      2.647543      7.977667
  N      -2.221437      3.277349      6.804537
  C      -0.803951      2.802568      6.743998
  C      -0.765202      1.269202      6.515150
  C      -2.382771      4.773761      6.837064
  C      -2.986050      5.294552      5.530980
  N      -4.018231      4.358797      5.073316
  H       0.175320      1.001544      6.004330
  H      -0.779311      0.725560      7.474642
  H      -0.325569      3.321310      5.903465
  H      -0.272200      3.071057      7.672825
  H      -3.420265      6.293480      5.685057
  H      -2.207237      5.365438      4.753352
  H      -3.067895      5.007304      7.662051
  H      -1.413625      5.246116      7.055777
  H      -4.878443      1.997116      8.563824
  H      -4.889435      3.555037      7.743078
  H      -2.523781      1.634510      8.103024
  H      -2.679925      3.221976      8.886805
  C      -2.344455     -0.061660      5.013955
  N      -3.407881      0.319117      4.268894
  C      -4.154402     -0.482522      3.427851
  O      -4.843962      0.001912      2.532590
  C      -4.102441     -1.968152      3.646303
  C      -4.070506     -2.810869      2.526408
  C      -4.059270     -4.193570      2.696731
  C      -4.106424     -4.755415      3.978442
  C      -4.163588     -3.905215      5.082163
  Br     -4.258506     -4.653789      6.839306
  C      -4.155886     -2.518886      4.937016
  C      -5.274770      4.776442      4.877227
  N      -5.725256      5.974770      5.171032
  C      -7.012469      6.245153      4.720770
  O      -7.556284      5.694090      3.756162
  C      -7.737382      7.309229      5.491213
  C      -8.960943      7.788573      5.004967
  C      -9.674623      8.747050      5.720846
  C      -9.189562      9.227946      6.940762
  C      -7.976536      8.730943      7.416672
  Br     -7.317905      9.347891      9.108518
  C      -7.237019      7.790397      6.709208
  C      -5.916432      1.886776      6.049816
  N      -6.895097      2.419398      6.742625
  C      -8.150522      2.418285      6.146635
  O      -8.567219      1.587929      5.332679
  C      -9.000224      3.580022      6.580324
  C      -8.717580      4.307778      7.742792
  C      -9.527932      5.379462      8.112680
  C     -10.611692      5.755860      7.316920
  C     -10.864089      5.037024      6.150048
  Br    -12.310420      5.589196      5.024167
  C     -10.085757      3.951087      5.773752
  H      -1.872886     -1.056628      4.972759
  H      -4.060749     -2.366080      1.529562
  H      -4.021906     -4.851267      1.826499
  H      -4.108086     -5.836778      4.116122
  H      -4.231904     -1.875195      5.813996
  H      -5.950395      4.022440      4.447774
  H      -9.343695      7.384979      4.067118
  H     -10.627931      9.117866      5.339558
  H      -9.745202      9.971443      7.512345
  H      -6.288052      7.412350      7.086458
  H      -6.101274      1.457399      5.050812
  H      -7.859345      4.019476      8.348395
  H      -9.310442      5.943631      9.019367
  H     -11.236378      6.605458      7.586594
  H     -10.278252      3.398224      4.856544
  N      -2.089242      2.771244      3.574039
  N      -1.238685      2.776430      2.559000
  H      -1.503697      3.410277      1.799392
  H      -0.952597      1.850125      2.239324
75
Coordinates from ORCA-job orca E -13839.015021352170
  N      -1.938408      0.952746      5.736305
  Mo     -3.168429      2.461831      4.924715
  N      -4.636103      1.926691      6.430420
  C      -4.413273      2.576421      7.723688
  C      -2.924145      2.655703      7.975235
  N      -2.210675      3.278978      6.808027
  C      -0.798108      2.790929      6.758403
  C      -0.772336      1.258460      6.527457
  C      -2.356180      4.776880      6.841811
  C      -2.956318      5.305085      5.536720
  N      -3.989291      4.374850      5.073323
  H       0.165014      0.983732      6.017122
  H      -0.792215      0.713372      7.484377
  H      -0.309087      3.305433      5.922109
  H      -0.269284      3.052692      7.690161
  H      -3.387497      6.304993      5.693761
  H      -2.175686      5.376564      4.761076
  H      -3.035511      5.018345      7.669367
  H      -1.381069      5.238470      7.056306
  H      -4.891365      2.015451      8.543602
  H      -4.886555      3.575483      7.726221
  H      -2.534862      1.640895      8.108823
  H      -2.691502      3.231536      8.885410
  C      -2.353694     -0.057506      5.017716
  N      -3.405970      0.331971      4.263582
  C      -4.151826     -0.463322      3.416280
  O      -4.836821      0.026825      2.520941
  C      -4.114530     -1.948747      3.638353
  C      -4.096951     -2.796437      2.522058
  C      -4.098914     -4.178229      2.696490
  C      -4.143324     -4.733512      3.978564
  C      -4.184768     -3.878248      5.078880
  Br     -4.272767     -4.617470      6.836426
  C      -4.165054     -2.493104      4.929756
  C      -5.246581      4.789104      4.881818
  N      -5.702459      5.984745      5.178341
  C      -6.989106      6.247223      4.722570
  O      -7.526835      5.691137      3.757708
  C      -7.721884      7.311124      5.485411
  C      -8.943912      7.782410      4.990579
  C      -9.669197      8.735854      5.701153
  C      -9.197831      9.219161      6.924863
  C      -7.984564      8.731962      7.408719
  Br     -7.342542      9.354437      9.104988
  C      -7.233232      7.797237      6.705872
  C      -5.916879      1.890630      6.037720
  N      -6.897893      2.403438      6.743565
  C      -8.162406      2.381252      6.169094
  O      -8.592564      1.524800      5.387048
  C      -9.012533      3.545302      6.596994
  C      -8.712111      4.298498      7.740892
  C      -9.519918      5.374927      8.103800
  C     -10.619118      5.730666      7.318522
  C     -10.890135      4.985709      6.169846
  Br    -12.354901      5.513170      5.054017
  C     -10.113667      3.894991      5.801705
  H      -1.889265     -1.054600      4.978129
  H      -4.088613     -2.356377      1.524934
  H      -4.073197     -4.839967      1.829305
  H      -4.154994     -5.814044      4.118956
  H      -4.227603     -1.844637      5.804046
  H      -5.920714      4.035343      4.449979
  H      -9.315727      7.375976      4.050635
  H     -10.621819      9.099077      5.313533
  H      -9.764544      9.956237      7.493556
  H      -6.285143      7.425743      7.089611
  H      -6.096493      1.466298      5.034437
  H      -7.840511      4.027578      8.336344
  H      -9.286569      5.960941      8.995683
  H     -11.241031      6.585289      7.580259
  H     -10.318784      3.324110      4.896998
  N      -2.066179      2.781627      3.564942
  N      -1.217629      2.806033      2.552522
  H      -1.516940      3.396330      1.773275
  H      -0.886359      1.879737      2.255712
75
Coordinates from ORCA-job orca E -13839.015563420440
  N      -1.946323      0.957697      5.748461
  Mo     -3.150923      2.468995      4.913619
  N      -4.636492      1.957467      6.413091
  C      -4.416330      2.615564      7.702407
  C      -2.928341      2.686311      7.965042
  N      -2.199938      3.293298      6.798840
  C      -0.792288      2.791451      6.762534
  C      -0.778968      1.257543      6.540181
  C      -2.327258      4.793474      6.821978
  C      -2.923134      5.319544      5.513704
  N      -3.958535      4.392996      5.053722
  H       0.155584      0.972065      6.031886
  H      -0.805032      0.716606      7.499251
  H      -0.293223      3.296395      5.925963
  H      -0.266321      3.053724      7.696024
  H      -3.348813      6.322657      5.666251
  H      -2.141093      5.383806      4.738970
  H      -3.000664      5.049425      7.649517
  H      -1.346055      5.244219      7.029841
  H      -4.904352      2.064803      8.522774
  H      -4.881967      3.618061      7.693964
  H      -2.545732      1.671020      8.114359
  H      -2.701251      3.270977      8.870791
  C      -2.361786     -0.053264      5.029111
  N      -3.404380      0.340836      4.266587
  C      -4.148580     -0.450934      3.414546
  O      -4.818255      0.041899      2.509845
  C      -4.125519     -1.935947      3.643174
  C      -4.100993     -2.788094      2.530806
  C      -4.119112     -4.169028      2.711145
  C      -4.186872     -4.718539      3.995111
  C      -4.234964     -3.858904      5.091344
  Br     -4.355631     -4.590305      6.851179
  C      -4.199366     -2.474779      4.936381
  C      -5.216689      4.803226      4.872690
  N      -5.673789      5.997471      5.173506
  C      -6.966790      6.250932      4.729726
  O      -7.509810      5.696392      3.765860
  C      -7.703617      7.302665      5.507929
  C      -8.940892      7.756855      5.033988
  C      -9.670698      8.693946      5.761252
  C      -9.188845      9.177974      6.981063
  C      -7.960463      8.707898      7.444208
  Br     -7.303215      9.332407      9.134357
  C      -7.204688      7.789480      6.724407
  C      -5.920029      1.898919      6.025674
  N      -6.903413      2.398866      6.735535
  C      -8.172693      2.353259      6.174443
  O      -8.596330      1.484915      5.408763
  C      -9.029258      3.519338      6.585843
  C      -8.730266      4.293826      7.716330
  C      -9.541494      5.374009      8.062678
  C     -10.641649      5.713437      7.273072
  C     -10.912707      4.946217      6.138089
  Br    -12.380153      5.450728      5.014997
  C     -10.134160      3.849804      5.788100
  H      -1.904138     -1.052855      4.996463
  H      -4.074979     -2.352317      1.532064
  H      -4.088012     -4.834338      1.847205
  H      -4.212307     -5.798401      4.139590
  H      -4.268612     -1.822400      5.806809
  H      -5.893005      4.046637      4.450026
  H      -9.320233      7.349057      4.097124
  H     -10.635237      9.043447      5.389882
  H      -9.759190      9.902012      7.562532
  H      -6.244953      7.430855      7.091976
  H      -6.093933      1.471465      5.025167
  H      -7.856598      4.036560      8.313432
  H      -9.309292      5.976376      8.944311
  H     -11.266732      6.570522      7.521257
  H     -10.341145      3.260135      4.894599
  N      -2.047628      2.779834      3.551789
  N      -1.201198      2.817259      2.538785
  H      -1.550804      3.332430      1.721326
  H      -0.777332      1.916350      2.292324
75
Coordinates from ORCA-job orca E -13839.016025730301
  N      -1.953526      0.956826      5.758916
  Mo     -3.137760      2.469245      4.911518
  N      -4.639077      1.975824      6.405141
  C      -4.417820      2.639122      7.691900
  C      -2.930521      2.700065      7.961789
  N      -2.191025      3.296300      6.796682
  C      -0.787062      2.783724      6.770184
  C      -0.784651      1.249492      6.551728
  C      -2.302046      4.798426      6.813715
  C      -2.891313      5.325326      5.502654
  N      -3.929282      4.403594      5.043395
  H       0.148123      0.955912      6.044068
  H      -0.816992      0.709695      7.511816
  H      -0.279837      3.282533      5.934631
  H      -0.264354      3.044651      7.705862
  H      -3.310172      6.331916      5.651551
  H      -2.106542      5.382176      4.730032
  H      -2.971586      5.065137      7.641001
  H      -1.315692      5.238897      7.018574
  H      -4.913909      2.095943      8.512402
  H      -4.875390      3.645586      7.676412
  H      -2.554291      1.683537      8.119912
  H      -2.705376      3.289423      8.865175
  C      -2.370272     -0.053364      5.036467
  N      -3.406376      0.347080      4.270336
  C      -4.149932     -0.439172      3.411674
  O      -4.807050      0.058302      2.501041
  C      -4.135653     -1.924486      3.640727
  C      -4.108452     -2.777259      2.528998
  C      -4.133895     -4.157737      2.710043
  C      -4.211460     -4.705717      3.993982
  C      -4.261933     -3.845368      5.089480
  Br     -4.394354     -4.574516      6.849124
  C      -4.219721     -2.461999      4.933803
  C      -5.187105      4.812166      4.864504
  N      -5.645681      6.007456      5.163469
  C      -6.935132      6.259428      4.708732
  O      -7.466253      5.712656      3.734541
  C      -7.685030      7.301517      5.489254
  C      -8.919500      7.753532      5.006828
  C      -9.662277      8.678989      5.735222
  C      -9.196959      9.152885      6.964718
  C      -7.971090      8.684964      7.436337
  Br     -7.336102      9.296742      9.139115
  C      -7.202453      7.778318      6.715631
  C      -5.925595      1.904581      6.021823
  N      -6.905847      2.400400      6.739173
  C      -8.181236      2.341576      6.192634
  O      -8.608244      1.462518      5.440394
  C      -9.041778      3.504485      6.606877
  C      -8.743998      4.276246      7.737568
  C      -9.559460      5.351207      8.089282
  C     -10.660353      5.690984      7.303193
  C     -10.929425      4.927940      6.166967
  Br    -12.398638      5.433678      5.048204
  C     -10.149903      3.833053      5.813847
  H      -1.918166     -1.055565      5.007337
  H      -4.073993     -2.342391      1.530026
  H      -4.100420     -4.823638      1.846505
  H      -4.242399     -5.784937      4.138651
  H      -4.291442     -1.808649      5.803460
  H      -5.862769      4.054328      4.442646
  H      -9.285508      7.352968      4.062099
  H     -10.624631      9.027081      5.357083
  H      -9.778409      9.867359      7.546846
  H      -6.244554      7.421263      7.089479
  H      -6.101842      1.475021      5.022079
  H      -7.869086      4.018762      8.330982
  H      -9.330494      5.948990      8.971993
  H     -11.289222      6.543923      7.555716
  H     -10.359195      3.242895      4.922073
  N      -2.041436      2.780490      3.547432
  N      -1.203982      2.843009      2.532191
  H      -1.575649      3.311981      1.700461
  H      -0.705429      1.978909      2.311463
75
Coordinates from ORCA-job orca E -13839.016438123223
  N      -1.957923      0.961412      5.772889
  Mo     -3.119265      2.470168      4.902724
  N      -4.643625      2.006478      6.388501
  C      -4.426574      2.684356      7.666934
  C      -2.940771      2.733078      7.951645
  N      -2.182226      3.309924      6.788114
  C      -0.782465      2.784419      6.779972
  C      -0.790612      1.248873      6.571372
  C      -2.273645      4.814026      6.791029
  C      -2.848969      5.336614      5.471901
  N      -3.889390      4.419181      5.015522
  H       0.143226      0.943969      6.069374
  H      -0.833811      0.714297      7.535212
  H      -0.262336      3.273550      5.946376
  H      -0.268194      3.047599      7.719776
  H      -3.259607      6.347921      5.611157
  H      -2.058593      5.380738      4.704139
  H      -2.942928      5.097025      7.613148
  H      -1.282014      5.242298      6.996883
  H      -4.936233      2.156067      8.489152
  H      -4.872541      3.695496      7.635404
  H      -2.574393      1.715681      8.125804
  H      -2.720361      3.331426      8.850249
  C      -2.373653     -0.051083      5.051113
  N      -3.401780      0.352357      4.277084
  C      -4.141982     -0.431287      3.412121
  O      -4.783530      0.068906      2.492321
  C      -4.143741     -1.915608      3.649352
  C      -4.114960     -2.774145      2.542560
  C      -4.156396     -4.153777      2.730859
  C      -4.251679     -4.694685      4.017071
  C      -4.303151     -3.828266      5.107403
  Br     -4.458979     -4.547498      6.869987
  C      -4.245415     -2.445774      4.944476
  C      -5.148236      4.824298      4.845156
  N      -5.610165      6.017957      5.150492
  C      -6.904953      6.262024      4.708064
  O      -7.436817      5.722420      3.730496
  C      -7.663929      7.282043      5.510865
  C      -8.913020      7.718588      5.049433
  C      -9.661090      8.623240      5.798034
  C      -9.186261      9.091851      7.026358
  C      -7.946768      8.638342      7.476928
  Br     -7.299622      9.241795      9.177749
  C      -7.173266      7.752011      6.736764
  C      -5.928271      1.921042      6.002417
  N      -6.909165      2.421799      6.713241
  C      -8.185573      2.345291      6.172941
  O      -8.604044      1.457017      5.428279
  C      -9.057034      3.500743      6.583092
  C      -8.761546      4.281933      7.707954
  C      -9.586418      5.349684      8.057419
  C     -10.695507      5.672374      7.274781
  C     -10.961675      4.900998      6.143868
  Br    -12.442179      5.384953      5.029460
  C     -10.173037      3.812481      5.793502
  H      -1.926887     -1.056449      5.030869
  H      -4.066808     -2.344602      1.541449
  H      -4.122053     -4.824285      1.871074
  H      -4.295415     -5.773118      4.167179
  H      -4.319955     -1.787256      5.809880
  H      -5.824646      4.062752      4.430673
  H      -9.285372      7.322428      4.104379
  H     -10.634480      8.959980      5.436268
  H      -9.770981      9.791300      7.623352
  H      -6.204072      7.406829      7.093901
  H      -6.103431      1.478035      5.008583
  H      -7.879338      4.037809      8.297588
  H      -9.359876      5.954572      8.935697
  H     -11.333504      6.518084      7.526384
  H     -10.383348      3.212536      4.909049
  N      -2.029610      2.774456      3.534300
  N      -1.199872      2.862110      2.513648
  H      -1.590507      3.286103      1.668964
  H      -0.662637      2.008326      2.309410
75
Coordinates from ORCA-job orca E -13839.016901108596
  N      -1.958638      0.962022      5.783291
  Mo     -3.104654      2.467031      4.897905
  N      -4.649560      2.027788      6.372951
  C      -4.437235      2.714622      7.645822
  C      -2.953745      2.751984      7.944089
  N      -2.179070      3.315617      6.784098
  C      -0.781798      2.782080      6.792863
  C      -0.795368      1.246345      6.589503
  C      -2.258652      4.820493      6.777535
  C      -2.823695      5.339045      5.452183
  N      -3.864957      4.423198      4.996193
  H       0.140826      0.935200      6.094749
  H      -0.848673      0.715368      7.554718
  H      -0.250194      3.265570      5.963509
  H      -0.277630      3.046525      7.737516
  H      -3.230126      6.352896      5.584464
  H      -2.028465      5.375055      4.689075
  H      -2.929273      5.114392      7.595103
  H      -1.264048      5.241367      6.985977
  H      -4.958345      2.197185      8.468279
  H      -4.872959      3.729893      7.603914
  H      -2.597163      1.732796      8.127372
  H      -2.736761      3.354233      8.840983
  C      -2.371983     -0.051194      5.060455
  N      -3.394209      0.354031      4.279449
  C      -4.129648     -0.427537      3.407689
  O      -4.760871      0.076037      2.482176
  C      -4.145235     -1.910533      3.649784
  C      -4.120985     -2.773479      2.546384
  C      -4.173700     -4.152518      2.739659
  C      -4.275361     -4.688082      4.027197
  C      -4.322206     -3.816844      5.113926
  Br     -4.486064     -4.528324      6.878282
  C      -4.253982     -2.434883      4.946148
  C      -5.124963      4.826480      4.832476
  N      -5.589160      6.018318      5.144532
  C      -6.883362      6.263713      4.704884
  O      -7.411261      5.732720      3.719817
  C      -7.646884      7.272014      5.517782
  C      -8.896303      7.709575      5.058565
  C      -9.647210      8.606113      5.814604
  C      -9.174268      9.065527      7.047784
  C      -7.934077      8.611370      7.495477
  Br     -7.290194      9.200553      9.203203
  C      -7.158091      7.732870      6.748429
  C      -5.931569      1.933459      5.988538
  N      -6.914301      2.437245      6.697558
  C      -8.192652      2.347222      6.165400
  O      -8.607882      1.451434      5.426155
  C      -9.072416      3.493303      6.579087
  C      -8.770343      4.283628      7.697333
  C      -9.599218      5.346824      8.049756
  C     -10.721198      5.654004      7.277250
  C     -10.994607      4.873030      6.153491
  Br    -12.492123      5.337409      5.052599
  C     -10.200549      3.790218      5.799585
  H      -1.928111     -1.058225      5.046139
  H      -4.067552     -2.348035      1.543940
  H      -4.143522     -4.826554      1.882463
  H      -4.327317     -5.765970      4.181326
  H      -4.326252     -1.772429      5.808827
  H      -5.801757      4.065062      4.417989
  H      -9.266656      7.321228      4.109139
  H     -10.621084      8.943632      5.455017
  H      -9.761428      9.758317      7.650686
  H      -6.188222      7.387446      7.103207
  H      -6.109390      1.480866      4.999174
  H      -7.877065      4.052447      8.277709
  H      -9.366156      5.960796      8.921837
  H     -11.362264      6.496654      7.530828
  H     -10.417288      3.181888      4.922380
  N      -2.018964      2.773683      3.523181
  N      -1.195406      2.886368      2.498094
  H      -1.615707      3.251760      1.638897
  H      -0.598680      2.072890      2.323190
75
Coordinates from ORCA-job orca E -13839.017375249485
  N      -1.961335      0.958012      5.792001
  Mo     -3.099678      2.456492      4.895738
  N      -4.656564      2.049309      6.365023
  C      -4.442932      2.746980      7.630773
  C      -2.960988      2.768450      7.936436
  N      -2.176232      3.317538      6.776990
  C      -0.781653      2.777449      6.797465
  C      -0.801063      1.241199      6.601844
  C      -2.246160      4.822642      6.759825
  C      -2.806230      5.333966      5.429413
  N      -3.850410      4.419324      4.978366
  H       0.134548      0.923866      6.113200
  H      -0.861386      0.715651      7.568459
  H      -0.242370      3.255038      5.969717
  H      -0.284157      3.045389      7.744487
  H      -3.208743      6.350287      5.553922
  H      -2.009033      5.360386      4.668313
  H      -2.915925      5.127622      7.574114
  H      -1.248973      5.237700      6.967525
  H      -4.973253      2.243960      8.456209
  H      -4.865514      3.767543      7.579755
  H      -2.616249      1.746064      8.125512
  H      -2.741363      3.372957      8.831252
  C      -2.374635     -0.057632      5.072193
  N      -3.395703      0.345937      4.288420
  C      -4.126811     -0.436836      3.413569
  O      -4.745536      0.065862      2.478935
  C      -4.142784     -1.918249      3.655695
  C      -4.108345     -2.781453      2.551987
  C      -4.155007     -4.159778      2.745394
  C      -4.261202     -4.694649      4.032896
  C      -4.319559     -3.823134      5.119565
  Br     -4.490952     -4.533460      6.883690
  C      -4.257415     -2.441629      4.951902
  C      -5.111361      4.823980      4.825906
  N      -5.573337      6.013723      5.148615
  C      -6.863344      6.270132      4.708304
  O      -7.385473      5.755649      3.710559
  C      -7.628651      7.267369      5.530501
  C      -8.871200      7.717125      5.066986
  C      -9.624504      8.606913      5.829044
  C      -9.160331      9.046711      7.072449
  C      -7.926199      8.581061      7.523837
  Br     -7.294610      9.141310      9.246245
  C      -7.147757      7.709534      6.771088
  C      -5.938008      1.948797      5.986319
  N      -6.923697      2.461309      6.688557
  C      -8.202855      2.358356      6.161395
  O      -8.614132      1.455097      5.423586
  C      -9.090287      3.498882      6.574628
  C      -8.792759      4.291339      7.692422
  C      -9.626232      5.351152      8.044469
  C     -10.748534      5.653315      7.271473
  C     -11.018967      4.868971      6.149680
  Br    -12.519865      5.323452      5.050855
  C     -10.220242      3.789436      5.796030
  H      -1.932209     -1.065258      5.063181
  H      -4.050115     -2.356529      1.549511
  H      -4.116317     -4.833948      1.888181
  H      -4.307343     -5.771873      4.187501
  H      -4.338644     -1.779401      5.814329
  H      -5.790919      4.067371      4.408603
  H      -9.234663      7.344785      4.109274
  H     -10.593320      8.953811      5.466446
  H      -9.749980      9.732855      7.680481
  H      -6.182925      7.355107      7.128987
  H      -6.120759      1.480051      5.007226
  H      -7.899492      4.064830      8.272701
  H      -9.396151      5.967226      8.915492
  H     -11.391291      6.495531      7.523917
  H     -10.435148      3.178235      4.920869
  N      -2.033069      2.767300      3.507639
  N      -1.226446      2.911729      2.471752
  H      -1.682582      3.224607      1.607337
  H      -0.582556      2.133385      2.314604
75
Coordinates from ORCA-job orca E -13839.017846597048
  N      -1.958756      0.954134      5.800820
  Mo     -3.086501      2.446736      4.888870
  N      -4.661897      2.076440      6.345661
  C      -4.449121      2.783133      7.607912
  C      -2.969848      2.785261      7.925751
  N      -2.171126      3.319479      6.769038
  C      -0.779708      2.772329      6.807031
  C      -0.805230      1.235380      6.620755
  C      -2.231220      4.824937      6.739561
  C      -2.783469      5.327530      5.402272
  N      -3.830532      4.414662      4.953852
  H       0.132943      0.909986      6.143886
  H      -0.878647      0.716428      7.589565
  H      -0.229752      3.242761      5.982220
  H      -0.291664      3.044624      7.757517
  H      -3.182019      6.346597      5.516718
  H      -1.983000      5.342814      4.644554
  H      -2.901465      5.142200      7.548651
  H      -1.232006      5.234515      6.947932
  H      -4.993212      2.295662      8.433569
  H      -4.855033      3.809902      7.546792
  H      -2.640771      1.758340      8.119815
  H      -2.748346      3.389794      8.820156
  C      -2.370745     -0.064156      5.083077
  N      -3.388014      0.337901      4.293097
  C      -4.112335     -0.446313      3.413098
  O      -4.721509      0.055486      2.471831
  C      -4.138100     -1.925498      3.662194
  C      -4.103811     -2.794336      2.562676
  C      -4.158445     -4.171607      2.762553
  C      -4.272036     -4.700116      4.052048
  C      -4.330165     -3.822873      5.134235
  Br     -4.513079     -4.524052      6.900597
  C      -4.260161     -2.442105      4.960377
  C      -5.092403      4.821583      4.813289
  N      -5.552669      6.007854      5.149262
  C      -6.840946      6.272969      4.712136
  O      -7.362149      5.771774      3.706361
  C      -7.608182      7.256468      5.546971
  C      -8.853040      7.707082      5.090049
  C      -9.609282      8.584823      5.863497
  C      -9.145419      9.011438      7.111494
  C      -7.908810      8.545615      7.555866
  Br     -7.277507      9.086847      9.284710
  C      -7.127342      7.686030      6.792190
  C      -5.942008      1.973361      5.970290
  N      -6.929805      2.495008      6.665458
  C      -8.206566      2.383528      6.137195
  O      -8.609128      1.483035      5.391562
  C      -9.105858      3.511728      6.557147
  C      -8.811745      4.306406      7.674313
  C      -9.656119      5.355354      8.032103
  C     -10.786673      5.644936      7.265213
  C     -11.055590      4.856706      6.145831
  Br    -12.573286      5.288212      5.059426
  C     -10.245021      3.787905      5.786361
  H      -1.929824     -1.072347      5.081257
  H      -4.039490     -2.374516      1.558690
  H      -4.120312     -4.850053      1.908825
  H      -4.324086     -5.776745      4.212032
  H      -4.341378     -1.775534      5.819185
  H      -5.775425      4.070178      4.393087
  H      -9.216634      7.345284      4.128301
  H     -10.580092      8.932056      5.506283
  H      -9.737399      9.686823      7.728822
  H      -6.160846      7.331076      7.145299
  H      -6.129894      1.489783      4.996869
  H      -7.912639      4.090766      8.249503
  H      -9.427671      5.973797      8.901735
  H     -11.436756      6.480429      7.521729
  H     -10.458842      3.172807      4.913120
  N      -2.035053      2.765437      3.491950
  N      -1.244994      2.952523      2.449821
  H      -1.724411      3.226468      1.587514
  H      -0.545805      2.223367      2.308140
75
Coordinates from ORCA-job orca E -13839.018307488954
  N      -1.962663      0.948995      5.812350
  Mo     -3.079903      2.433789      4.881225
  N      -4.670718      2.107181      6.328988
  C      -4.458009      2.827405      7.585361
  C      -2.981834      2.807850      7.915833
  N      -2.168865      3.321998      6.760720
  C      -0.782111      2.766224      6.816468
  C      -0.815533      1.228413      6.642075
  C      -2.215675      4.827711      6.715412
  C      -2.757928      5.320215      5.370217
  N      -3.810190      4.412374      4.925431
  H       0.125202      0.892615      6.177401
  H      -0.902677      0.717191      7.614169
  H      -0.221504      3.227179      5.993189
  H      -0.301059      3.043716      7.769097
  H      -3.148875      6.343676      5.471874
  H      -1.953929      5.320173      4.616202
  H      -2.885493      5.160376      7.518420
  H      -1.213611      5.229969      6.923357
  H      -5.018745      2.360606      8.411283
  H      -4.843803      3.860226      7.507989
  H      -2.670696      1.776909      8.118503
  H      -2.757743      3.414730      8.807867
  C      -2.373651     -0.074242      5.099709
  N      -3.386716      0.324257      4.303409
  C      -4.102414     -0.462852      3.418495
  O      -4.699815      0.036075      2.468724
  C      -4.130728     -1.940931      3.671805
  C      -4.089210     -2.812307      2.574211
  C      -4.146080     -4.188904      2.776715
  C      -4.268702     -4.714513      4.066881
  C      -4.333772     -3.835042      5.146966
  Br     -4.529709     -4.532162      6.913714
  C      -4.261646     -2.454805      4.970669
  C      -5.070995      4.824414      4.795397
  N      -5.527963      6.008305      5.144420
  C      -6.816384      6.280460      4.713401
  O      -7.340272      5.794187      3.701533
  C      -7.583430      7.250226      5.563802
  C      -8.832576      7.701470      5.118718
  C      -9.589722      8.564659      5.907415
  C      -9.122695      8.976100      7.158844
  C      -7.881838      8.510261      7.591107
  Br     -7.245451      9.030630      9.324061
  C      -7.099392      7.664883      6.812634
  C      -5.950223      1.999678      5.954643
  N      -6.939059      2.532751      6.640054
  C      -8.213839      2.410222      6.110973
  O      -8.607565      1.513485      5.356690
  C      -9.125546      3.526495      6.538460
  C      -8.836795      4.323043      7.655700
  C      -9.693545      5.359936      8.019627
  C     -10.831301      5.636653      7.258561
  C     -11.095651      4.846256      6.139963
  Br    -12.625762      5.257951      5.062883
  C     -10.272222      3.788743      5.774700
  H      -1.933580     -1.082355      5.106355
  H      -4.017220     -2.394631      1.569809
  H      -4.102082     -4.869160      1.924703
  H      -4.322347     -5.790704      4.229047
  H      -4.347812     -1.786589      5.827604
  H      -5.759087      4.078699      4.373223
  H      -9.198988      7.351350      4.153708
  H     -10.563886      8.911977      5.559366
  H      -9.715692      9.638784      7.788612
  H      -6.129966      7.309180      7.157181
  H      -6.138188      1.494430      4.991833
  H      -7.932032      4.118932      8.226045
  H      -9.468135      5.980504      8.888640
  H     -11.490172      6.464043      7.519356
  H     -10.481523      3.172395      4.901038
  N      -2.046638      2.759899      3.474253
  N      -1.277495      2.998940      2.427432
  H      -1.780657      3.223002      1.565142
  H      -0.513350      2.332631      2.299906
75
Coordinates from ORCA-job orca E -13839.018305955889
  N      -1.961027      0.949305      5.828702
  Mo     -3.054659      2.434872      4.870174
  N      -4.674128      2.148336      6.302565
  C      -4.467311      2.878075      7.556208
  C      -2.993276      2.837301      7.904724
  N      -2.156885      3.331399      6.752918
  C      -0.774370      2.760890      6.833777
  C      -0.820631      1.221231      6.672385
  C      -2.184594      4.839467      6.690111
  C      -2.713634      5.323982      5.335920
  N      -3.770875      4.421340      4.893654
  H       0.125004      0.870307      6.222040
  H      -0.928060      0.717090      7.649250
  H      -0.196998      3.209660      6.012687
  H      -0.303717      3.041351      7.791167
  H      -3.095531      6.352600      5.424655
  H      -1.904849      5.308070      4.586328
  H      -2.853360      5.190442      7.487917
  H      -1.177428      5.231463      6.896245
  H      -5.048480      2.427951      8.379713
  H      -4.835444      3.917280      7.461435
  H      -2.700698      1.801367      8.118729
  H      -2.770215      3.446944      8.795229
  C      -2.371821     -0.076229      5.117011
  N      -3.373918      0.326322      4.308377
  C      -4.082697     -0.458251      3.413811
  O      -4.664852      0.043342      2.454746
  C      -4.131892     -1.935899      3.678487
  C      -4.092411     -2.814633      2.587242
  C      -4.171433     -4.190548      2.798789
  C      -4.313664     -4.708040      4.091784
  C      -4.375718     -3.821137      5.165479
  Br     -4.597829     -4.506814      6.935484
  C      -4.282209     -2.441669      4.980221
  C      -5.031425      4.836047      4.772935
  N      -5.486244      6.018619      5.131982
  C      -6.774573      6.293997      4.702913
  O      -7.295585      5.822855      3.683211
  C      -7.548428      7.244900      5.572162
  C      -8.804652      7.689831      5.141773
  C      -9.565062      8.534907      5.947131
  C      -9.094497      8.934971      7.200216
  C      -7.847996      8.474263      7.618328
  Br     -7.206472      8.979961      9.352622
  C      -7.062787      7.646115      6.823977
  C      -5.954529      2.027322      5.927530
  N      -6.946980      2.555862      6.613101
  C      -8.227575      2.410205      6.090809
  O      -8.617452      1.505436      5.340319
  C      -9.153692      3.511771      6.524647
  C      -8.864350      4.315933      7.638191
  C      -9.737285      5.335872      8.009947
  C     -10.890654      5.590857      7.259139
  C     -11.155262      4.793702      6.143685
  Br    -12.709632      5.173891      5.081885
  C     -10.318433      3.748477      5.772827
  H      -1.936488     -1.087324      5.133338
  H      -4.004672     -2.403053      1.580264
  H      -4.129394     -4.876518      1.951616
  H      -4.384746     -5.783650      4.260739
  H      -4.367167     -1.767138      5.832054
  H      -5.723240      4.092420      4.352922
  H      -9.172576      7.349689      4.173826
  H     -10.543871      8.878366      5.609854
  H      -9.688773      9.584836      7.842085
  H      -6.087945      7.295319      7.157213
  H      -6.140962      1.514854      4.965270
  H      -7.947885      4.129015      8.200618
  H      -9.513113      5.959705      8.876689
  H     -11.563494      6.404134      7.526821
  H     -10.533010      3.120506      4.904827
  N      -2.028336      2.758374      3.465257
  N      -1.274477      3.045440      2.415261
  H      -1.803497      3.263663      1.545696
  H      -0.483059      2.404630      2.279924
75
Coordinates from ORCA-job orca E -13839.017838843158
  N      -1.966901      0.946961      5.845206
  Mo     -3.043113      2.431192      4.854854
  N      -4.692226      2.194770      6.275510
  C      -4.494621      2.942077      7.521694
  C      -3.022661      2.876401      7.888680
  N      -2.160679      3.341700      6.738191
  C      -0.781688      2.758083      6.847141
  C      -0.836300      1.215975      6.703773
  C      -2.169671      4.851458      6.648262
  C      -2.680410      5.319546      5.280747
  N      -3.747456      4.424793      4.843626
  H       0.114941      0.850536      6.270962
  H      -0.963774      0.721611      7.686109
  H      -0.188811      3.191335      6.025657
  H      -0.319702      3.045965      7.807235
  H      -3.048297      6.355724      5.348205
  H      -1.866129      5.279529      4.536795
  H      -2.840011      5.225404      7.436101
  H      -1.158770      5.236038      6.851896
  H      -5.101438      2.516610      8.342900
  H      -4.841740      3.986399      7.396690
  H      -2.754607      1.834740      8.117238
  H      -2.797970      3.490539      8.775550
  C      -2.377013     -0.085138      5.142647
  N      -3.370543      0.314726      4.323375
  C      -4.072024     -0.474267      3.427149
  O      -4.640768      0.020668      2.455555
  C      -4.126038     -1.950539      3.703772
  C      -4.081214     -2.836886      2.618933
  C      -4.160037     -4.209516      2.839121
  C      -4.307865     -4.716589      4.135120
  C      -4.377145     -3.823065      5.203219
  Br     -4.608489     -4.494758      6.977393
  C      -4.284635     -2.447014      5.008984
  C      -5.001822      4.853788      4.730543
  N      -5.441161      6.037185      5.108154
  C      -6.730260      6.330875      4.692274
  O      -7.257381      5.896605      3.659158
  C      -7.499862      7.252053      5.606374
  C      -8.772610      7.697691      5.219072
  C      -9.522711      8.514488      6.065907
  C      -9.023813      8.888736      7.316588
  C      -7.762177      8.426679      7.692549
  Br     -7.081076      8.898213      9.422116
  C      -6.989613      7.623187      6.857965
  C      -5.971802      2.056561      5.894322
  N      -6.973248      2.579775      6.568064
  C      -8.260210      2.400967      6.048152
  O      -8.640573      1.487770      5.299583
  C      -9.201497      3.491911      6.480657
  C      -8.915721      4.311869      7.587718
  C      -9.798895      5.325937      7.955685
  C     -10.957156      5.562668      7.206280
  C     -11.220631      4.747417      6.098113
  Br    -12.782500      5.102148      5.038148
  C     -10.377002      3.702523      5.733829
  H      -1.941742     -1.097695      5.171054
  H      -3.986820     -2.432756      1.609088
  H      -4.112250     -4.901123      1.996347
  H      -4.377686     -5.789153      4.310260
  H      -4.374625     -1.766926      5.856460
  H      -5.706463      4.120678      4.315290
  H      -9.159875      7.380380      4.250796
  H     -10.513916      8.858905      5.761221
  H      -9.607163      9.519935      7.989017
  H      -6.002100      7.272013      7.157680
  H      -6.146005      1.528847      4.944470
  H      -7.995006      4.140664      8.149024
  H      -9.577267      5.960474      8.817597
  H     -11.638339      6.371607      7.470533
  H     -10.594186      3.056094      4.874016
  N      -2.012525      2.744233      3.450912
  N      -1.298889      3.098041      2.392156
  H      -1.814057      3.329938      1.550825
  H      -0.531440      2.488024      2.195278
75
Coordinates from ORCA-job orca E -13839.016569606229
  N      -1.972231      0.944526      5.832054
  Mo     -3.067362      2.415009      4.856625
  N      -4.715891      2.143924      6.269600
  C      -4.525904      2.881718      7.521963
  C      -3.057622      2.836807      7.888144
  N      -2.204458      3.322668      6.748188
  C      -0.821015      2.764013      6.850973
  C      -0.846111      1.229456      6.687276
  C      -2.231690      4.827548      6.672964
  C      -2.733524      5.303020      5.306124
  N      -3.793114      4.407220      4.849502
  H       0.103015      0.892060      6.247210
  H      -0.954588      0.725800      7.657025
  H      -0.243106      3.213554      6.037392
  H      -0.359873      3.050199      7.810740
  H      -3.106283      6.336128      5.379335
  H      -1.911450      5.275807      4.571034
  H      -2.911655      5.183895      7.456540
  H      -1.228567      5.220703      6.889581
  H      -5.124149      2.441185      8.335712
  H      -4.885051      3.919964      7.406259
  H      -2.775983      1.801415      8.102048
  H      -2.839301      3.444496      8.781010
  C      -2.368408     -0.087672      5.125133
  N      -3.368614      0.299504      4.314979
  C      -4.064691     -0.495556      3.422898
  O      -4.658472     -0.008739      2.466963
  C      -4.102100     -1.968754      3.699345
  C      -4.086462     -2.860265      2.616924
  C      -4.150650     -4.229887      2.841417
  C      -4.253192     -4.728189      4.139903
  C      -4.293940     -3.829671      5.206599
  Br     -4.464149     -4.489666      6.986722
  C      -4.217597     -2.457002      5.007308
  C      -5.043549      4.839191      4.724739
  N      -5.479438      6.024835      5.104426
  C      -6.753624      6.340875      4.665898
  O      -7.263570      5.932172      3.610296
  C      -7.518077      7.270148      5.574065
  C      -8.766357      7.749770      5.159659
  C      -9.509958      8.580678      5.996025
  C      -9.027422      8.936013      7.263745
  C      -7.787685      8.441163      7.666394
  Br     -7.127555      8.887898      9.417704
  C      -7.023032      7.622473      6.841746
  C      -5.990503      2.009333      5.884444
  N      -6.988753      2.529622      6.570365
  C      -8.262219      2.390204      6.045514
  O      -8.640237      1.505822      5.281770
  C      -9.187975      3.485329      6.504628
  C      -8.895097      4.270593      7.622524
  C      -9.743444      5.309120      8.008675
  C     -10.879464      5.597094      7.270821
  C     -11.153620      4.812991      6.154005
  Br    -12.677432      5.247515      5.104462
  C     -10.338076      3.753149      5.767702
  H      -1.918542     -1.088676      5.144326
  H      -4.029119     -2.463037      1.605704
  H      -4.127332     -4.925924      1.999960
  H      -4.311428     -5.798384      4.318697
  H      -4.286570     -1.773239      5.855550
  H      -5.745949      4.114645      4.289154
  H      -9.140325      7.446377      4.179379
  H     -10.483593      8.950396      5.671049
  H      -9.607239      9.578219      7.928693
  H      -6.052848      7.245478      7.160328
  H      -6.152629      1.490050      4.925384
  H      -7.987748      4.061804      8.171681
  H      -9.506393      5.928219      8.875671
  H     -11.532608      6.427480      7.546117
  H     -10.553120      3.144938      4.898110
  N      -2.009157      2.759960      3.451958
  N      -1.314238      3.135633      2.389214
  H      -1.836333      3.343518      1.579646
  H      -0.453438      2.567570      2.205848
75
Coordinates from ORCA-job orca E -13839.016192619019
  N      -1.960787      0.944152      5.833705
  Mo     -3.060105      2.408586      4.883636
  N      -4.674662      2.132753      6.301765
  C      -4.462199      2.863379      7.555968
  C      -2.997730      2.821185      7.904227
  N      -2.170638      3.316967      6.766133
  C      -0.795799      2.764364      6.844282
  C      -0.826799      1.232334      6.671953
  C      -2.200281      4.819095      6.706666
  C      -2.721157      5.305295      5.351458
  N      -3.779838      4.410342      4.897928
  H       0.110045      0.900257      6.218800
  H      -0.920748      0.727007      7.634657
  H      -0.234408      3.219718      6.031106
  H      -0.322153      3.048314      7.795076
  H      -3.096657      6.334865      5.438855
  H      -1.907437      5.288210      4.609734
  H      -2.868344      5.164621      7.501872
  H      -1.195107      5.209232      6.916910
  H      -5.041828      2.418816      8.370103
  H      -4.819705      3.902373      7.462465
  H      -2.707682      1.789847      8.103482
  H      -2.769566      3.424707      8.797126
  C      -2.363676     -0.088229      5.125695
  N      -3.369641      0.298511      4.332679
  C      -4.071881     -0.491334      3.439859
  O      -4.666855      0.005926      2.494660
  C      -4.116996     -1.966087      3.694672
  C      -4.101202     -2.839414      2.598876
  C      -4.191868     -4.213420      2.799424
  C      -4.322258     -4.734117      4.087504
  C      -4.358500     -3.852959      5.166472
  Br     -4.568417     -4.543948      6.930982
  C      -4.252477     -2.475602      4.990872
  C      -5.041839      4.824151      4.792423
  N      -5.497661      6.005028      5.162795
  C      -6.785668      6.281750      4.734934
  O      -7.309052      5.820936      3.715776
  C      -7.549421      7.238983      5.593693
  C      -8.808116      7.668898      5.160304
  C      -9.557232      8.525827      5.950402
  C      -9.072668      8.953936      7.192076
  C      -7.822565      8.506630      7.613381
  Br     -7.159742      9.054433      9.328373
  C      -7.049283      7.665184      6.834282
  C      -5.956292      2.007748      5.926068
  N      -6.937172      2.547594      6.609236
  C      -8.185301      2.427281      6.062688
  O      -8.550436      1.525529      5.307004
  C      -9.121187      3.527367      6.498857
  C      -8.848722      4.336357      7.605919
  C      -9.730219      5.353303      7.972421
  C     -10.883967      5.590528      7.226689
  C     -11.129815      4.791656      6.118740
  Br    -12.681509      5.154178      5.060303
  C     -10.273070      3.761677      5.750657
  H      -1.917172     -1.084893      5.131541
  H      -4.027339     -2.425639      1.597086
  H      -4.170827     -4.895111      1.948434
  H      -4.406715     -5.809280      4.248073
  H      -4.323094     -1.806310      5.847349
  H      -5.734573      4.084628      4.360333
  H      -9.185276      7.306167      4.200438
  H     -10.538319      8.857692      5.611256
  H      -9.657760      9.615680      7.822041
  H      -6.071477      7.324873      7.168163
  H      -6.127834      1.487710      4.951864
  H      -7.932226      4.161215      8.162819
  H      -9.511879      5.990201      8.833197
  H     -11.569623      6.395604      7.489250
  H     -10.462321      3.146094      4.887420
  N      -2.053425      2.774943      3.472741
  N      -1.364309      3.179087      2.419975
  H      -1.964859      3.400340      1.575421
  H      -0.562561      2.588513      2.217545
75
Coordinates from ORCA-job orca E -13839.016132767438
  N      -1.953041      0.944646      5.845822
  Mo     -3.036898      2.432278      4.866739
  N      -4.661895      2.189210      6.288233
  C      -4.453896      2.926908      7.536778
  C      -2.984116      2.862425      7.894735
  N      -2.137612      3.336703      6.747606
  C      -0.760004      2.756052      6.845157
  C      -0.818953      1.213002      6.698781
  C      -2.152059      4.843105      6.670862
  C      -2.666864      5.318574      5.309826
  N      -3.735408      4.428260      4.864313
  H       0.129615      0.848957      6.262863
  H      -0.943390      0.716044      7.681170
  H      -0.168480      3.192854      6.021909
  H      -0.292931      3.041822      7.803996
  H      -3.034000      6.353084      5.385220
  H      -1.853749      5.285152      4.567362
  H      -2.821334      5.207974      7.460058
  H      -1.143006      5.228357      6.877434
  H      -5.049604      2.494066      8.356890
  H      -4.803195      3.970416      7.426981
  H      -2.713236      1.819809      8.109749
  H      -2.752876      3.468653      8.786262
  C      -2.370271     -0.087033      5.144624
  N      -3.371904      0.313536      4.329357
  C      -4.081879     -0.471051      3.433791
  O      -4.627525      0.031085      2.448800
  C      -4.143821     -1.952636      3.698566
  C      -4.092554     -2.831400      2.610573
  C      -4.191177     -4.211671      2.821133
  C      -4.366244     -4.733413      4.109742
  C      -4.438701     -3.845952      5.179032
  Br     -4.704837     -4.535414      6.939780
  C      -4.324901     -2.462497      4.994827
  C      -4.990177      4.862058      4.755074
  N      -5.428931      6.044588      5.133828
  C      -6.710999      6.346336      4.703139
  O      -7.224259      5.913088      3.664651
  C      -7.487446      7.277981      5.589897
  C      -8.747125      7.726664      5.169531
  C      -9.518530      8.551388      5.990046
  C      -9.053876      8.928771      7.247161
  C      -7.800633      8.467260      7.654292
  Br     -7.163955      8.945363      9.393582
  C      -7.005529      7.657485      6.845504
  C      -5.941026      2.060927      5.914198
  N      -6.940414      2.583708      6.587296
  C      -8.228877      2.405296      6.073643
  O      -8.612901      1.483744      5.331919
  C      -9.179575      3.488139      6.501579
  C      -8.883009      4.335546      7.598702
  C      -9.789403      5.323701      7.964289
  C     -10.985435      5.504352      7.222171
  C     -11.256973      4.666249      6.122867
  Br    -12.872182      4.938515      5.076613
  C     -10.385490      3.652544      5.760125
  H      -1.933157     -1.101319      5.165599
  H      -3.979897     -2.415931      1.606779
  H      -4.139961     -4.898052      1.977188
  H      -4.453475     -5.811593      4.277591
  H      -4.421874     -1.788212      5.842578
  H      -5.694016      4.136154      4.326417
  H      -9.109284      7.404477      4.198468
  H     -10.501839      8.895726      5.660559
  H      -9.655916      9.563503      7.901036
  H      -6.027849      7.304120      7.171013
  H      -6.117462      1.533491      4.972636
  H      -7.938778      4.203457      8.156380
  H      -9.564333      5.972570      8.818879
  H     -11.686807      6.289504      7.486152
  H     -10.610204      2.985951      4.906057
  N      -2.022424      2.766901      3.463528
  N      -1.336351      3.152745      2.402624
  H      -1.915962      3.373561      1.571233
  H      -0.502803      2.583569      2.197778
75
Coordinates from ORCA-job orca E -13839.017466591391
  N      -1.969495      0.939471      5.847598
  Mo     -3.034001      2.423456      4.832924
  N      -4.711989      2.192806      6.221862
  C      -4.533355      2.933144      7.475075
  C      -3.068006      2.865742      7.870728
  N      -2.183996      3.333740      6.736301
  C      -0.803788      2.749509      6.872570
  C      -0.854105      1.207162      6.731081
  C      -2.193277      4.841438      6.646890
  C      -2.672369      5.310655      5.269592
  N      -3.734614      4.422183      4.804745
  H       0.112060      0.838729      6.319109
  H      -1.004759      0.712813      7.715801
  H      -0.190427      3.180897      6.060199
  H      -0.360098      3.037702      7.842577
  H      -3.036047      6.348541      5.329895
  H      -1.841427      5.268858      4.544541
  H      -2.880964      5.214592      7.418628
  H      -1.187840      5.225345      6.874003
  H      -5.157263      2.504242      8.283292
  H      -4.875662      3.977875      7.346955
  H      -2.807034      1.821679      8.099621
  H      -2.857715      3.474153      8.765676
  C      -2.369397     -0.093231      5.141013
  N      -3.354602      0.304411      4.302355
  C      -4.040023     -0.488340      3.396307
  O      -4.607496      0.000497      2.418152
  C      -4.107202     -1.959957      3.699491
  C      -4.062105     -2.867203      2.628714
  C      -4.149951     -4.233996      2.877735
  C      -4.306594     -4.713662      4.188094
  C      -4.373747     -3.798663      5.241123
  Br     -4.610954     -4.430460      7.033393
  C      -4.272078     -2.428310      5.018107
  C      -4.982732      4.859927      4.679909
  N      -5.422154      6.039304      5.071411
  C      -6.708379      6.342965      4.651556
  O      -7.231143      5.924579      3.606912
  C      -7.487410      7.242369      5.582694
  C      -8.767931      7.682511      5.203107
  C      -9.532210      8.475034      6.066366
  C      -9.038925      8.830864      7.325220
  C      -7.767348      8.377215      7.692434
  Br     -7.093491      8.824558      9.433094
  C      -6.980739      7.597089      6.841546
  C      -5.981781      2.063492      5.831556
  N      -6.985363      2.576754      6.523391
  C      -8.282010      2.413674      6.018830
  O      -8.679299      1.520582      5.258407
  C      -9.207294      3.501766      6.486702
  C      -8.910846      4.283240      7.602850
  C      -9.770144      5.304718      8.001673
  C     -10.915115      5.587639      7.276581
  C     -11.192243      4.808188      6.160093
  Br    -12.737496      5.224537      5.132322
  C     -10.370345      3.758603      5.761829
  H      -1.929097     -1.105967      5.176882
  H      -3.961095     -2.484113      1.606957
  H      -4.102043     -4.942273      2.046244
  H      -4.383389     -5.781052      4.385276
  H      -4.358419     -1.730256      5.854066
  H      -5.685717      4.136707      4.244733
  H      -9.152209      7.376938      4.229889
  H     -10.530997      8.812281      5.768783
  H      -9.634465      9.441558      8.011180
  H      -5.988285      7.249290      7.135363
  H      -6.148749      1.544412      4.873062
  H      -7.997856      4.079876      8.142979
  H      -9.539010      5.909883      8.868337
  H     -11.575880      6.406388      7.563971
  H     -10.590971      3.147086      4.890200
  N      -1.974923      2.763943      3.441734
  N      -1.294333      3.192631      2.388816
  H      -1.863862      3.402940      1.569817
  H      -0.483863      2.630533      2.160648
75
Coordinates from ORCA-job orca E -13839.016883704668
  N      -1.981266      0.940627      5.840322
  Mo     -3.083905      2.396655      4.876113
  N      -4.703648      2.144400      6.292464
  C      -4.502602      2.892885      7.536884
  C      -3.038120      2.847612      7.891373
  N      -2.199384      3.324692      6.748861
  C      -0.823726      2.770126      6.837468
  C      -0.851882      1.234954      6.681480
  C      -2.224585      4.828209      6.668846
  C      -2.738672      5.296949      5.305531
  N      -3.803554      4.402015      4.863433
  H       0.088978      0.895928      6.236542
  H      -0.951787      0.738424      7.650666
  H      -0.258264      3.214670      6.019416
  H      -0.352451      3.065200      7.787116
  H      -3.107670      6.331135      5.378069
  H      -1.924724      5.265496      4.563124
  H      -2.896009      5.188630      7.458661
  H      -1.218297      5.221023      6.875570
  H      -5.093991      2.460399      8.353380
  H      -4.858555      3.930424      7.420848
  H      -2.758461      1.814282      8.105649
  H      -2.811844      3.459624      8.778359
  C      -2.379817     -0.098938      5.145271
  N      -3.386250      0.275655      4.349739
  C      -4.081097     -0.526424      3.465478
  O      -4.676172     -0.047417      2.515586
  C      -4.100694     -1.996168      3.723306
  C      -4.059489     -2.870514      2.627373
  C      -4.112008     -4.237055      2.827184
  C      -4.231528     -4.750708      4.114997
  C      -4.298498     -3.870549      5.195824
  Br     -4.501627     -4.554548      6.962419
  C      -4.230068     -2.500045      5.020505
  C      -5.060698      4.828715      4.765334
  N      -5.495470      6.011609      5.155036
  C      -6.780573      6.322328      4.746115
  O      -7.321050      5.900995      3.714361
  C      -7.507775      7.278088      5.643770
  C      -8.740617      7.767300      5.236181
  C      -9.438432      8.635695      6.056964
  C      -8.928579      9.016066      7.304269
  C      -7.710889      8.504628      7.702960
  Br     -7.016948      8.984031      9.425604
  C      -6.988130      7.651926      6.892643
  C      -5.984849      2.002099      5.910828
  N      -6.978367      2.533226      6.576960
  C      -8.234620      2.380654      6.032750
  O      -8.585946      1.479020      5.274552
  C      -9.176893      3.478545      6.454363
  C      -8.897691      4.317429      7.544333
  C      -9.778750      5.341594      7.893783
  C     -10.937886      5.557459      7.148834
  C     -11.195118      4.723637      6.059325
  Br    -12.758878      5.050548      5.002395
  C     -10.342543      3.681205      5.708342
  H      -1.925109     -1.094045      5.157668
  H      -3.991252     -2.461508      1.624901
  H      -4.068397     -4.919166      1.975285
  H      -4.285546     -5.819966      4.274368
  H      -4.321847     -1.831304      5.877882
  H      -5.768364      4.099827      4.341228
  H      -9.133770      7.445814      4.268736
  H     -10.394976      9.018400      5.735478
  H      -9.470483      9.689815      7.955430
  H      -6.032056      7.264566      7.206621
  H      -6.141288      1.469432      4.952518
  H      -7.974808      4.161594      8.100103
  H      -9.552328      6.003970      8.739934
  H     -11.622020      6.370454      7.397918
  H     -10.546545      3.031041      4.860605
  N      -2.075146      2.756604      3.458984
  N      -1.437437      3.203398      2.390507
  H      -1.989274      3.418012      1.583183
  H      -0.596868      2.664852      2.152653
75
Coordinates from ORCA-job orca E -13839.017530578169
  N      -1.944814      0.944663      5.843361
  Mo     -3.036175      2.421067      4.878991
  N      -4.661122      2.170749      6.290355
  C      -4.452816      2.903506      7.542153
  C      -2.987057      2.842828      7.898796
  N      -2.144852      3.325588      6.759996
  C      -0.769864      2.759017      6.850279
  C      -0.814426      1.223828      6.689334
  C      -2.163215      4.829862      6.690080
  C      -2.675205      5.310387      5.330199
  N      -3.743211      4.422602      4.879847
  H       0.124119      0.880339      6.246952
  H      -0.923750      0.722226      7.655194
  H      -0.195258      3.204285      6.034330
  H      -0.299712      3.043339      7.803969
  H      -3.040078      6.344871      5.408543
  H      -1.860061      5.279615      4.590375
  H      -2.832261      5.187961      7.481470
  H      -1.155227      5.216146      6.898349
  H      -5.046033      2.465875      8.355157
  H      -4.802509      3.946715      7.438157
  H      -2.713136      1.804127      8.104988
  H      -2.756171      3.445007      8.792526
  C      -2.354751     -0.088374      5.141684
  N      -3.359360      0.303798      4.339490
  C      -4.068524     -0.481903      3.446647
  O      -4.632737      0.022115      2.479787
  C      -4.133817     -1.963965      3.707416
  C      -4.146904     -2.844639      2.623529
  C      -4.270513     -4.227332      2.833541
  C      -4.399029     -4.748127      4.117657
  C      -4.402875     -3.858514      5.184003
  Br     -4.607650     -4.548346      6.942755
  C      -4.268625     -2.473306      4.999947
  C      -5.000440      4.852903      4.779526
  N      -5.440419      6.037333      5.157286
  C      -6.723664      6.332757      4.723541
  O      -7.241008      5.891873      3.690700
  C      -7.497792      7.269263      5.602661
  C      -8.788122      7.678703      5.191206
  C      -9.565939      8.495619      6.009725
  C      -9.074528      8.907615      7.256263
  C      -7.785195      8.490105      7.652134
  Br     -7.107488      9.021492      9.372495
  C      -6.986227      7.685526      6.845269
  C      -5.943681      2.032959      5.914381
  N      -6.939828      2.551962      6.593040
  C      -8.200840      2.391563      6.059545
  O      -8.566141      1.455591      5.329730
  C      -9.152378      3.485753      6.476726
  C      -8.881237      4.326926      7.573210
  C      -9.776886      5.338851      7.921743
  C     -10.939366      5.544421      7.165628
  C     -11.186746      4.711182      6.068644
  Br    -12.751051      5.027258      4.997011
  C     -10.322566      3.679159      5.721155
  H      -1.909973     -1.090420      5.152675
  H      -4.075560     -2.430582      1.624989
  H      -4.276335     -4.915326      1.992712
  H      -4.507614     -5.829192      4.285535
  H      -4.316751     -1.797426      5.848005
  H      -5.703073      4.129162      4.341179
  H      -9.171846      7.325723      4.230432
  H     -10.578034      8.804142      5.690898
  H      -9.683969      9.535423      7.909401
  H      -5.980761      7.363904      7.160430
  H      -6.107647      1.514787      4.952906
  H      -7.959248      4.177031      8.139340
  H      -9.561809      5.996653      8.774509
  H     -11.630396      6.351755      7.412232
  H     -10.518398      3.032063      4.867085
  N      -2.024103      2.794230      3.472462
  N      -1.387381      3.256966      2.412994
  H      -2.001110      3.462788      1.608120
  H      -0.536711      2.729724      2.164186
75
Coordinates from ORCA-job orca E -13839.016796301061
  N      -1.969451      0.927031      5.850134
  Mo     -3.029442      2.418811      4.835128
  N      -4.700088      2.209747      6.223882
  C      -4.511855      2.950022      7.474027
  C      -3.048022      2.869271      7.868233
  N      -2.165921      3.328683      6.733718
  C      -0.790790      2.734900      6.869523
  C      -0.854541      1.190639      6.734839
  C      -2.167712      4.835215      6.642875
  C      -2.647736      5.304722      5.266539
  N      -3.716608      4.423591      4.803605
  H       0.109812      0.813863      6.327542
  H      -1.012251      0.701162      7.721775
  H      -0.173734      3.160584      6.055370
  H      -0.345871      3.023733      7.838675
  H      -3.004126      6.344433      5.326069
  H      -1.818742      5.256472      4.541495
  H      -2.851095      5.211349      7.414557
  H      -1.160288      5.213275      6.869003
  H      -5.135837      2.528136      8.282711
  H      -4.844273      3.998111      7.348472
  H      -2.794672      1.823565      8.095419
  H      -2.829903      3.476213      8.762512
  C      -2.379679     -0.106375      5.148292
  N      -3.364673      0.296941      4.306563
  C      -4.051512     -0.493851      3.398457
  O      -4.584004     -0.002613      2.392063
  C      -4.122735     -1.966568      3.699998
  C      -4.040392     -2.870941      2.626625
  C      -4.126435     -4.238141      2.874779
  C      -4.321217     -4.721211      4.186010
  C      -4.425482     -3.808579      5.239798
  Br     -4.707611     -4.442695      7.029818
  C      -4.324411     -2.437892      5.018353
  C      -4.963530      4.868282      4.686341
  N      -5.398951      6.045940      5.086173
  C      -6.669038      6.370369      4.644039
  O      -7.161499      5.982697      3.575194
  C      -7.461468      7.263899      5.564636
  C      -8.705384      7.738177      5.146802
  C      -9.489709      8.526744      5.995795
  C      -9.054520      8.841882      7.278692
  C      -7.817951      8.354791      7.683194
  Br     -7.222836      8.747051      9.457189
  C      -7.009861      7.580526      6.846603
  C      -5.968995      2.088161      5.836174
  N      -6.966138      2.607566      6.528380
  C      -8.254392      2.459831      6.017465
  O      -8.635291      1.598009      5.235278
  C      -9.196707      3.519507      6.502426
  C      -8.893687      4.302793      7.622673
  C      -9.784587      5.281207      8.041636
  C     -10.972987      5.514351      7.333285
  C     -11.252251      4.737878      6.212160
  Br    -12.858346      5.082953      5.212394
  C     -10.394128      3.736199      5.793137
  H      -1.944884     -1.123672      5.183896
  H      -3.906699     -2.484454      1.603560
  H      -4.046342     -4.944400      2.042178
  H      -4.394635     -5.787853      4.382398
  H      -4.437852     -1.741817      5.853690
  H      -5.667604      4.152807      4.241316
  H      -9.044341      7.464875      4.154730
  H     -10.459140      8.891943      5.667840
  H      -9.667115      9.447848      7.954787
  H      -6.045945      7.206261      7.170212
  H      -6.142850      1.570963      4.879802
  H      -7.952844      4.132668      8.152110
  H      -9.550972      5.885127      8.912356
  H     -11.662129      6.293704      7.638590
  H     -10.620230      3.122647      4.920558
  N      -1.989521      2.767879      3.444830
  N      -1.326029      3.225761      2.390894
  H      -1.944050      3.437065      1.568189
  H      -0.493147      2.688459      2.153101
75
Coordinates from ORCA-job orca E -13839.018720507376
  N      -1.964209      0.943499      5.842914
  Mo     -3.048777      2.407517      4.850082
  N      -4.692403      2.186121      6.245712
  C      -4.507099      2.936094      7.492853
  C      -3.045496      2.873885      7.873858
  N      -2.181418      3.337033      6.735490
  C      -0.805082      2.766417      6.855665
  C      -0.846672      1.226271      6.714435
  C      -2.198008      4.842064      6.644121
  C      -2.692663      5.303415      5.270864
  N      -3.758426      4.412127      4.820473
  H       0.113696      0.866484      6.296574
  H      -0.982794      0.735772      7.696644
  H      -0.208894      3.199156      6.040111
  H      -0.351251      3.063314      7.816702
  H      -3.056767      6.340739      5.331305
  H      -1.870586      5.260659      4.537301
  H      -2.879050      5.213173      7.421032
  H      -1.193096      5.231850      6.862110
  H      -5.120337      2.511998      8.304392
  H      -4.851162      3.977132      7.365169
  H      -2.782547      1.833838      8.099784
  H      -2.827626      3.485689      8.764030
  C      -2.361858     -0.095187      5.144049
  N      -3.358430      0.285019      4.326022
  C      -4.044958     -0.516225      3.431337
  O      -4.628833     -0.036869      2.472852
  C      -4.100866     -1.985175      3.721720
  C      -4.062670     -2.883312      2.646089
  C      -4.157703     -4.250160      2.879250
  C      -4.320122     -4.740311      4.180315
  C      -4.381905     -3.835152      5.239572
  Br     -4.641146     -4.483455      7.020220
  C      -4.268342     -2.463825      5.031308
  C      -5.011465      4.846581      4.718360
  N      -5.446261      6.023568      5.121665
  C      -6.739804      6.331817      4.730734
  O      -7.291764      5.909751      3.705376
  C      -7.478817      7.257960      5.657310
  C      -8.748499      7.713969      5.293793
  C      -9.461783      8.547195      6.148140
  C      -8.930126      8.926406      7.382834
  C      -7.675542      8.450517      7.736508
  Br     -6.950780      8.929498      9.442884
  C      -6.938123      7.631220      6.894216
  C      -5.967951      2.043883      5.860007
  N      -6.975902      2.561912      6.527234
  C      -8.263871      2.367572      6.009310
  O      -8.644629      1.435571      5.266420
  C      -9.205991      3.463726      6.430964
  C      -8.924725      4.305251      7.515458
  C      -9.808590      5.324997      7.867334
  C     -10.964819      5.544661      7.126868
  C     -11.224383      4.707908      6.042118
  Br    -12.787774      5.033405      4.994313
  C     -10.375492      3.660541      5.691371
  H      -1.911302     -1.098183      5.167975
  H      -3.963415     -2.492506      1.632775
  H      -4.116706     -4.951213      2.043915
  H      -4.409869     -5.809492      4.365495
  H      -4.357519     -1.774081      5.871246
  H      -5.721900      4.122668      4.293183
  H      -9.159692      7.393343      4.335921
  H     -10.447732      8.902125      5.861248
  H      -9.482167      9.572392      8.059663
  H      -5.955310      7.269994      7.175691
  H      -6.124860      1.507464      4.908935
  H      -8.005137      4.148288      8.068699
  H      -9.589994      5.975939      8.710103
  H     -11.648127      6.357383      7.378243
  H     -10.584291      3.000977      4.846035
  N      -2.030115      2.776095      3.444474
  N      -1.407690      3.272804      2.391030
  H      -1.983222      3.479936      1.584986
  H      -0.546243      2.784791      2.144377
75
Coordinates from ORCA-job orca E -13839.017766461726
  N      -1.985137      0.914155      5.856964
  Mo     -3.072781      2.388296      4.884349
  N      -4.713336      2.163654      6.290795
  C      -4.505969      2.905902      7.536940
  C      -3.041007      2.833118      7.901587
  N      -2.187332      3.302179      6.761908
  C      -0.813901      2.728533      6.862484
  C      -0.860356      1.192752      6.709427
  C      -2.194875      4.807555      6.678389
  C      -2.689923      5.281109      5.309499
  N      -3.764705      4.401577      4.858232
  H       0.081246      0.843969      6.274139
  H      -0.978611      0.694899      7.677373
  H      -0.232472      3.166902      6.046439
  H      -0.348281      3.016278      7.817334
  H      -3.042761      6.321502      5.375735
  H      -1.868421      5.234690      4.575947
  H      -2.869696      5.177858      7.461624
  H      -1.185363      5.188619      6.892579
  H      -5.111157      2.479484      8.350078
  H      -4.845254      3.952769      7.420490
  H      -2.777918      1.791766      8.115701
  H      -2.809331      3.438898      8.792496
  C      -2.394991     -0.122038      5.161081
  N      -3.397801      0.268390      4.355951
  C      -4.097455     -0.524259      3.462627
  O      -4.657098     -0.032257      2.482914
  C      -4.118799     -2.000131      3.711837
  C      -4.086985     -2.870374      2.611821
  C      -4.127434     -4.241318      2.806669
  C      -4.218782     -4.761756      4.091832
  C      -4.275702     -3.885068      5.175899
  Br     -4.428505     -4.576235      6.937918
  C      -4.225652     -2.511737      5.006806
  C      -5.014779      4.844230      4.753753
  N      -5.441188      6.033101      5.133974
  C      -6.714980      6.351968      4.692411
  O      -7.233692      5.932155      3.647620
  C      -7.473859      7.293103      5.579634
  C      -8.743467      7.740896      5.158186
  C      -9.502085      8.567035      5.981053
  C      -9.012488      8.949495      7.242553
  C      -7.744496      8.492760      7.649076
  Br     -7.068688      8.984343      9.388169
  C      -6.964849      7.678998      6.837657
  C      -5.991624      2.033114      5.907747
  N      -6.978986      2.566752      6.586162
  C      -8.230421      2.433545      6.046057
  O      -8.581843      1.539872      5.290235
  C      -9.179326      3.517360      6.490547
  C      -8.892490      4.346149      7.591411
  C      -9.778802      5.357175      7.964878
  C     -10.950481      5.570446      7.232250
  C     -11.217375      4.745552      6.132246
  Br    -12.799205      5.068901      5.093998
  C     -10.359321      3.717785      5.757272
  H      -1.949294     -1.125063      5.176265
  H      -4.034532     -2.455300      1.610997
  H      -4.090390     -4.920515      1.951995
  H      -4.255454     -5.832388      4.246946
  H      -4.304287     -1.846041      5.867577
  H      -5.724586      4.129560      4.311646
  H      -9.125528      7.410910      4.185121
  H     -10.497521      8.906797      5.654255
  H      -9.607301      9.584734      7.898293
  H      -5.975255      7.327242      7.159722
  H      -6.157847      1.510345      4.948823
  H      -7.960973      4.192706      8.137999
  H      -9.544359      6.013696      8.818317
  H     -11.635116      6.377929      7.498380
  H     -10.568279      3.079442      4.899870
  N      -2.060184      2.768793      3.471573
  N      -1.459544      3.282616      2.411573
  H      -2.068915      3.469780      1.621037
  H      -0.599532      2.796572      2.138423
75
Coordinates from ORCA-job orca E -13839.019073441272
  N      -1.936152      0.943240      5.847270
  Mo     -3.024833      2.411514      4.861559
  N      -4.668241      2.196248      6.262296
  C      -4.472624      2.944042      7.505647
  C      -3.009702      2.875085      7.880775
  N      -2.150412      3.338214      6.742984
  C      -0.775881      2.766782      6.855160
  C      -0.818403      1.228329      6.711188
  C      -2.164528      4.841841      6.653976
  C      -2.658128      5.308259      5.282314
  N      -3.726986      4.422644      4.830275
  H       0.131026      0.876336      6.287977
  H      -0.945774      0.736855      7.684753
  H      -0.188937      3.202103      6.039585
  H      -0.317403      3.061336      7.812946
  H      -3.016314      6.346464      5.344867
  H      -1.835440      5.263693      4.551101
  H      -2.843274      5.209726      7.432324
  H      -1.158873      5.227171      6.872896
  H      -5.081572      2.521343      8.317313
  H      -4.812668      3.987578      7.382332
  H      -2.746382      1.836116      8.101070
  H      -2.783343      3.484610      8.770230
  C      -2.341544     -0.096052      5.153720
  N      -3.340731      0.290586      4.337572
  C      -4.035082     -0.500955      3.437707
  O      -4.585089     -0.002558      2.457665
  C      -4.117118     -1.979843      3.720770
  C      -4.117125     -2.874705      2.648171
  C      -4.261441     -4.253919      2.878106
  C      -4.423783     -4.756769      4.170556
  C      -4.437796     -3.852672      5.224657
  Br     -4.687454     -4.517046      6.993387
  C      -4.282386     -2.470686      5.020915
  C      -4.979644      4.859225      4.730724
  N      -5.416140      6.038927      5.129987
  C      -6.689125      6.356475      4.693323
  O      -7.187547      5.963029      3.631169
  C      -7.469708      7.263642      5.605470
  C      -8.714672      7.733824      5.185346
  C      -9.486842      8.536195      6.025252
  C      -9.036575      8.871672      7.301885
  C      -7.796900      8.389271      7.708023
  Br     -7.180657      8.809929      9.471260
  C      -7.002674      7.599539      6.880538
  C      -5.944545      2.056826      5.876495
  N      -6.946269      2.580372      6.551717
  C      -8.213111      2.417164      6.019031
  O      -8.564236      1.522939      5.248946
  C      -9.172358      3.487249      6.462560
  C      -8.901912      4.303417      7.568147
  C      -9.806930      5.291869      7.944178
  C     -10.978001      5.499439      7.207844
  C     -11.225580      4.689833      6.102539
  Br    -12.807118      5.002932      5.062340
  C     -10.351837      3.680410      5.726240
  H      -1.894312     -1.099101      5.175540
  H      -4.019919     -2.474339      1.642258
  H      -4.257746     -4.952974      2.046265
  H      -4.550014     -5.835029      4.353618
  H      -4.339478     -1.782566      5.858572
  H      -5.684556      4.140422      4.288344
  H      -9.063884      7.444743      4.198003
  H     -10.458358      8.897833      5.696785
  H      -9.640297      9.490007      7.970783
  H      -6.035953      7.228389      7.203818
  H      -6.101471      1.526826      4.922688
  H      -7.972819      4.153078      8.118471
  H      -9.593556      5.928598      8.804406
  H     -11.678140      6.287104      7.477640
  H     -10.548953      3.049122      4.866770
  N      -2.013642      2.795124      3.459468
  N      -1.405088      3.309773      2.399114
  H      -2.028737      3.507794      1.603904
  H      -0.546184      2.822338      2.128040
75
Coordinates from ORCA-job orca E -13839.017961969750
  N      -1.979903      0.926636      5.845319
  Mo     -3.049386      2.400922      4.839411
  N      -4.704008      2.202412      6.224012
  C      -4.516679      2.948871      7.473705
  C      -3.056927      2.871362      7.864263
  N      -2.182213      3.325903      6.728529
  C      -0.809485      2.741318      6.861992
  C      -0.867546      1.198820      6.729880
  C      -2.185883      4.831878      6.632164
  C      -2.669062      5.292542      5.254721
  N      -3.740629      4.409476      4.801930
  H       0.097959      0.824489      6.325296
  H      -1.023981      0.713049      7.716534
  H      -0.198337      3.165366      6.047731
  H      -0.362022      3.036768      7.827051
  H      -3.024187      6.333143      5.309600
  H      -1.844081      5.239203      4.525635
  H      -2.868499      5.211910      7.403332
  H      -1.178522      5.214188      6.854579
  H      -5.138572      2.529465      8.282144
  H      -4.849945      3.994537      7.346179
  H      -2.805797      1.827013      8.093149
  H      -2.838012      3.481109      8.756251
  C      -2.383855     -0.111458      5.146948
  N      -3.373119      0.276760      4.316145
  C      -4.052629     -0.523736      3.413571
  O      -4.613844     -0.046506      2.433259
  C      -4.114106     -1.989836      3.716581
  C      -4.011837     -2.893240      2.642426
  C      -4.077742     -4.252507      2.888267
  C      -4.281393     -4.730779      4.199509
  C      -4.411879     -3.821204      5.255673
  Br     -4.718540     -4.450947      7.046369
  C      -4.323944     -2.456730      5.035447
  C      -4.991951      4.851413      4.704983
  N      -5.421737      6.028159      5.111817
  C      -6.718907      6.337231      4.729992
  O      -7.280224      5.909928      3.712597
  C      -7.457211      7.259609      5.658987
  C      -8.743068      7.698072      5.309074
  C      -9.464042      8.520388      6.170479
  C      -8.923024      8.906881      7.397730
  C      -7.649748      8.452005      7.736197
  Br     -6.909013      8.944869      9.431641
  C      -6.904807      7.642875      6.887299
  C      -5.976370      2.069098      5.836748
  N      -6.979264      2.590216      6.505708
  C      -8.270978      2.398722      5.993628
  O      -8.661966      1.462753      5.256421
  C      -9.215980      3.485946      6.426062
  C      -8.920016      4.336309      7.504809
  C      -9.812367      5.342260      7.870113
  C     -10.992647      5.539470      7.148008
  C     -11.265305      4.695676      6.067970
  Br    -12.862889      4.987442      5.047927
  C     -10.407510      3.661812      5.704695
  H      -1.940948     -1.121538      5.176755
  H      -3.872077     -2.510396      1.619432
  H      -3.977601     -4.957024      2.054180
  H      -4.343254     -5.792444      4.393729
  H      -4.457692     -1.762302      5.871299
  H      -5.707372      4.133042      4.281183
  H      -9.162115      7.371003      4.357543
  H     -10.464539      8.859533      5.895034
  H      -9.481236      9.543372      8.080498
  H      -5.908065      7.296904      7.157979
  H      -6.143249      1.538690      4.881311
  H      -7.984704      4.195099      8.045057
  H      -9.586935      5.993953      8.709443
  H     -11.683476      6.339970      7.411045
  H     -10.629098      2.992218      4.863948
  N      -2.028780      2.776708      3.438529
  N      -1.418477      3.308286      2.397835
  H      -2.028535      3.506322      1.587251
  H      -0.534100      2.853506      2.149026
75
Coordinates from ORCA-job orca E -13839.020221902709
  N      -1.966195      0.926654      5.853229
  Mo     -3.047895      2.396749      4.859754
  N      -4.698020      2.193809      6.252823
  C      -4.507110      2.943177      7.497675
  C      -3.045574      2.868000      7.880759
  N      -2.177032      3.324180      6.743135
  C      -0.803275      2.745422      6.866254
  C      -0.852496      1.205498      6.728215
  C      -2.183919      4.829341      6.648190
  C      -2.669455      5.292095      5.272396
  N      -3.742004      4.410051      4.820034
  H       0.105138      0.843041      6.315102
  H      -0.995197      0.716436      7.707497
  H      -0.204248      3.174672      6.051097
  H      -0.350037      3.040343      7.827428
  H      -3.022811      6.333007      5.329121
  H      -1.844533      5.239871      4.543266
  H      -2.865638      5.205493      7.421979
  H      -1.176954      5.212283      6.869586
  H      -5.124556      2.523747      8.307943
  H      -4.842711      3.988296      7.369483
  H      -2.790141      1.825732      8.106841
  H      -2.822241      3.478524      8.770667
  C      -2.370322     -0.112078      5.157511
  N      -3.366972      0.273952      4.338051
  C      -4.055411     -0.523171      3.439362
  O      -4.617724     -0.036877      2.463644
  C      -4.107856     -1.995722      3.718379
  C      -4.072588     -2.887040      2.636886
  C      -4.158443     -4.257519      2.860676
  C      -4.303299     -4.756722      4.156849
  C      -4.361078     -3.857977      5.221367
  Br     -4.591311     -4.518635      6.995947
  C      -4.260907     -2.483970      5.023158
  C      -4.992343      4.852287      4.721148
  N      -5.421979      6.032980      5.121529
  C      -6.704345      6.350419      4.705604
  O      -7.234533      5.939227      3.663968
  C      -7.460231      7.272395      5.620780
  C      -8.725126      7.730084      5.227653
  C      -9.467880      8.550045      6.072551
  C      -8.969019      8.915075      7.327392
  C      -7.713201      8.442576      7.708134
  Br     -7.029468      8.905904      9.440517
  C      -6.947407      7.635871      6.875222
  C      -5.972286      2.056674      5.864897
  N      -6.974734      2.580283      6.537676
  C      -8.250004      2.409982      6.012120
  O      -8.613932      1.507017      5.251697
  C      -9.200748      3.489330      6.453375
  C      -8.915474      4.321606      7.546022
  C      -9.808309      5.324399      7.917958
  C     -10.981738      5.531100      7.190910
  C     -11.245423      4.704040      6.098386
  Br    -12.832082      5.013171      5.070551
  C     -10.383833      3.679108      5.726035
  H      -1.923834     -1.117440      5.181714
  H      -3.984378     -2.489128      1.627618
  H      -4.120552     -4.953476      2.021109
  H      -4.381813     -5.827995      4.334810
  H      -4.344729     -1.799909      5.867935
  H      -5.704303      4.136334      4.285612
  H      -9.111926      7.418092      4.256401
  H     -10.453802      8.902904      5.764677
  H      -9.547378      9.548389      7.998677
  H      -5.965608      7.274685      7.177783
  H      -6.131709      1.524915      4.912686
  H      -7.984031      4.173332      8.088988
  H      -9.582898      5.973412      8.766590
  H     -11.672564      6.330226      7.457792
  H     -10.594099      3.031032      4.874941
  N      -2.034585      2.781788      3.454572
  N      -1.442237      3.321366      2.401998
  H      -2.054751      3.506675      1.606549
  H      -0.567774      2.866797      2.132684
75
Coordinates from ORCA-job orca E -13839.019964186145
  N      -1.958479      0.926692      5.846535
  Mo     -3.040767      2.394499      4.857621
  N      -4.687107      2.201491      6.251603
  C      -4.487188      2.948354      7.496610
  C      -3.026266      2.867906      7.873076
  N      -2.164098      3.323935      6.735640
  C      -0.793231      2.747455      6.851890
  C      -0.843488      1.208751      6.713825
  C      -2.170257      4.828156      6.641428
  C      -2.657653      5.290926      5.266493
  N      -3.731597      4.410646      4.815373
  H       0.106238      0.849493      6.296681
  H      -0.979219      0.721683      7.688240
  H      -0.202837      3.176390      6.035850
  H      -0.334755      3.044283      7.808053
  H      -3.008937      6.332221      5.322964
  H      -1.833785      5.236957      4.536868
  H      -2.849070      5.203910      7.417071
  H      -1.162574      5.210030      6.860413
  H      -5.101534      2.529983      8.306440
  H      -4.818650      3.995459      7.373339
  H      -2.773016      1.825850      8.094312
  H      -2.796075      3.476302      8.762343
  C      -2.366393     -0.114535      5.156949
  N      -3.362808      0.270931      4.340276
  C      -4.050031     -0.525533      3.440159
  O      -4.599537     -0.036205      2.455638
  C      -4.118870     -1.998932      3.728327
  C      -4.070992     -2.895402      2.651920
  C      -4.174715     -4.266396      2.884304
  C      -4.349736     -4.760669      4.183464
  C      -4.417311     -3.856300      5.241785
  Br     -4.682330     -4.508900      7.018845
  C      -4.299737     -2.481977      5.035357
  C      -4.982215      4.853053      4.721505
  N      -5.413180      6.032295      5.127155
  C      -6.691330      6.351922      4.703922
  O      -7.206365      5.955625      3.650605
  C      -7.463207      7.256276      5.626677
  C      -8.723545      7.716926      5.227760
  C      -9.489569      8.511766      6.081281
  C      -9.017846      8.849313      7.350527
  C      -7.762995      8.377665      7.735416
  Br     -7.116295      8.803484      9.487724
  C      -6.974599      7.595302      6.893966
  C      -5.963221      2.067319      5.866933
  N      -6.956285      2.598559      6.537974
  C      -8.217789      2.438308      6.003132
  O      -8.575472      1.524487      5.250076
  C      -9.173604      3.517206      6.441070
  C      -8.890802      4.360652      7.528558
  C      -9.791017      5.359963      7.897535
  C     -10.969863      5.551543      7.172350
  C     -11.231641      4.712718      6.085454
  Br    -12.828128      4.998742      5.061263
  C     -10.361608      3.692400      5.716345
  H      -1.921231     -1.119067      5.180218
  H      -3.957203     -2.500915      1.639275
  H      -4.126146     -4.966206      2.048606
  H      -4.440730     -5.831933      4.367744
  H      -4.391009     -1.793228      5.874735
  H      -5.693396      4.139673      4.281198
  H      -9.090045      7.424987      4.246313
  H     -10.473748      8.864987      5.769672
  H      -9.616582      9.460899      8.029960
  H      -5.995916      7.231686      7.200814
  H      -6.128561      1.538027      4.910998
  H      -7.955447      4.223682      8.070220
  H      -9.568464      6.016698      8.743383
  H     -11.666668      6.348046      7.436563
  H     -10.568588      3.037847      4.870032
  N      -2.035044      2.790027      3.449069
  N      -1.459851      3.360247      2.403824
  H      -2.081634      3.536000      1.609082
  H      -0.562239      2.941800      2.132943
75
Coordinates from ORCA-job orca E -13839.020283487975
  N      -1.956531      0.927091      5.849891
  Mo     -3.039332      2.395978      4.857647
  N      -4.687604      2.200873      6.248127
  C      -4.494889      2.948633      7.493254
  C      -3.034363      2.871852      7.875782
  N      -2.167413      3.325712      6.738822
  C      -0.795329      2.747703      6.861222
  C      -0.845109      1.208554      6.724951
  C      -2.173732      4.830126      6.643242
  C      -2.660956      5.292646      5.268224
  N      -3.734522      4.411401      4.817793
  H       0.109930      0.847488      6.314165
  H      -0.987648      0.722162      7.701849
  H      -0.199337      3.175911      6.046171
  H      -0.340849      3.044222      7.820704
  H      -3.013150      6.333480      5.325490
  H      -1.837498      5.239850      4.538390
  H      -2.853723      5.206100      7.417745
  H      -1.166459      5.212323      6.863652
  H      -5.110881      2.528944      8.302247
  H      -4.829481      3.993836      7.367984
  H      -2.780047      1.830484      8.101469
  H      -2.809069      3.482472      8.765077
  C      -2.362355     -0.112771      5.156993
  N      -3.357396      0.274033      4.334585
  C      -4.042109     -0.521245      3.430405
  O      -4.591483     -0.031070      2.446181
  C      -4.112837     -1.994996      3.718610
  C      -4.066887     -2.892166      2.642982
  C      -4.172009     -4.263630      2.875951
  C      -4.346630     -4.757561      4.174732
  C      -4.412166     -3.852267      5.232114
  Br     -4.675574     -4.504002      7.008129
  C      -4.293181     -2.477489      5.025290
  C      -4.987116      4.851834      4.730042
  N      -5.417559      6.031060      5.135356
  C      -6.702500      6.345772      4.725428
  O      -7.235728      5.932335      3.686751
  C      -7.455192      7.270734      5.637548
  C      -8.719532      7.727137      5.243166
  C      -9.461119      8.550601      6.084469
  C      -8.960760      8.921022      7.336844
  C      -7.704523      8.450302      7.718338
  Br     -7.019274      8.920379      9.447565
  C      -6.940151      7.639829      6.889084
  C      -5.962961      2.060642      5.862013
  N      -6.966620      2.581938      6.534074
  C      -8.236730      2.408951      6.004727
  O      -8.593236      1.500876      5.246053
  C      -9.195807      3.482890      6.440997
  C      -8.916361      4.321821      7.529375
  C      -9.821913      5.313381      7.898865
  C     -11.002505      5.502075      7.173338
  C     -11.259580      4.669481      6.084863
  Br    -12.857212      4.952242      5.060521
  C     -10.385307      3.655563      5.715301
  H      -1.916984     -1.117783      5.180677
  H      -3.953440     -2.497955      1.630605
  H      -4.125165     -4.964148      2.041074
  H      -4.438618     -5.829016      4.359457
  H      -4.382572     -1.787966      5.864010
  H      -5.700401      4.136057      4.296256
  H      -9.106821      7.411380      4.273666
  H     -10.447144      8.902270      5.775930
  H      -9.538488      9.557132      8.005759
  H      -5.958150      7.279914      7.192184
  H      -6.120118      1.531254      4.905590
  H      -7.980612      4.186138      8.071813
  H      -9.602978      5.965179      8.745323
  H     -11.703936      6.291367      7.438648
  H     -10.591031      3.002827      4.868581
  N      -2.032790      2.794160      3.452843
  N      -1.454874      3.354468      2.403334
  H      -2.080956      3.527782      1.607815
  H      -0.562499      2.927629      2.133412
75
Coordinates from ORCA-job orca E -13839.019615822310
  N      -1.972737      0.923671      5.854701
  Mo     -3.056151      2.398955      4.863183
  N      -4.706116      2.193430      6.254885
  C      -4.517166      2.941712      7.501538
  C      -3.053423      2.866695      7.885775
  N      -2.181446      3.322230      6.746639
  C      -0.806718      2.737862      6.872061
  C      -0.861354      1.196319      6.737927
  C      -2.184364      4.828481      6.651044
  C      -2.661117      5.293082      5.273023
  N      -3.737292      4.416717      4.817677
  H       0.103332      0.824985      6.332754
  H      -1.017126      0.708409      7.722555
  H      -0.201316      3.163913      6.054991
  H      -0.354096      3.031429      7.835143
  H      -3.008028      6.336675      5.327186
  H      -1.833681      5.235515      4.546508
  H      -2.870504      5.206322      7.420544
  H      -1.177686      5.209133      6.878602
  H      -5.136321      2.519042      8.311345
  H      -4.854890      3.986578      7.373171
  H      -2.799949      1.822801      8.113372
  H      -2.829847      3.477195      8.775702
  C      -2.380937     -0.114004      5.159045
  N      -3.381744      0.273203      4.344322
  C      -4.076819     -0.526490      3.454562
  O      -4.658436     -0.045802      2.494034
  C      -4.109351     -1.997064      3.724647
  C      -4.094898     -2.884545      2.639990
  C      -4.155933     -4.252566      2.854610
  C      -4.258840     -4.754470      4.146259
  C      -4.302407     -3.860887      5.216361
  Br     -4.488743     -4.528513      6.988976
  C      -4.224487     -2.488598      5.026205
  C      -4.982639      4.865645      4.710794
  N      -5.408752      6.047210      5.111104
  C      -6.686034      6.369568      4.685603
  O      -7.206937      5.966767      3.635573
  C      -7.453961      7.278566      5.608363
  C      -8.714631      7.743746      5.211010
  C      -9.469697      8.548612      6.063034
  C      -8.989038      8.889005      7.329780
  C      -7.739385      8.407340      7.715677
  Br     -7.081182      8.837315      9.464548
  C      -6.959833      7.617544      6.874903
  C      -5.976666      2.060571      5.859360
  N      -6.979178      2.582801      6.532994
  C      -8.264116      2.410061      6.015091
  O      -8.636663      1.511717      5.252704
  C      -9.205260      3.496294      6.457176
  C      -8.906659      4.335240      7.542843
  C      -9.787273      5.348394      7.913675
  C     -10.962814      5.557313      7.193786
  C     -11.239520      4.723982      6.107479
  Br    -12.826287      5.039098      5.087665
  C     -10.389588      3.689601      5.735179
  H      -1.937126     -1.122638      5.182806
  H      -4.042951     -2.485456      1.636100
  H      -4.134081     -4.945454      2.012299
  H      -4.320987     -5.824689      4.317867
  H      -4.297561     -1.808984      5.876340
  H      -5.695139      4.153641      4.270890
  H      -9.088492      7.448878      4.230907
  H     -10.451691      8.908000      5.751591
  H      -9.576722      9.510286      8.006171
  H      -5.981703      7.250296      7.180761
  H      -6.136453      1.532433      4.909081
  H      -7.973186      4.185756      8.080081
  H      -9.549068      6.005771      8.754524
  H     -11.644394      6.364164      7.460574
  H     -10.609402      3.036202      4.887383
  N      -2.044116      2.776882      3.454158
  N      -1.464089      3.303153      2.389570
  H      -2.083475      3.478444      1.596799
  H      -0.592544      2.851744      2.115989
75
Coordinates from ORCA-job orca E -13839.020445619890
  N      -1.959225      0.929273      5.846703
  Mo     -3.048905      2.400899      4.863392
  N      -4.692003      2.184110      6.254571
  C      -4.500733      2.925961      7.504656
  C      -3.037414      2.858206      7.883476
  N      -2.173785      3.322321      6.746309
  C      -0.799089      2.747176      6.862740
  C      -0.846302      1.208726      6.721320
  C      -2.183648      4.827189      6.658073
  C      -2.666921      5.296143      5.284209
  N      -3.740021      4.417175      4.828141
  H       0.110719      0.849218      6.308550
  H      -0.988268      0.718651      7.698358
  H      -0.205364      3.179350      6.046955
  H      -0.341863      3.040374      7.822306
  H      -3.018193      6.337242      5.344748
  H      -1.841695      5.246281      4.555664
  H      -2.867906      5.197277      7.431628
  H      -1.178248      5.210820      6.884226
  H      -5.112289      2.495999      8.312685
  H      -4.843947      3.969160      7.385267
  H      -2.777030      1.817142      8.104759
  H      -2.813599      3.466443      8.774839
  C      -2.366579     -0.109093      5.152415
  N      -3.365368      0.278097      4.335038
  C      -4.053687     -0.517696      3.434929
  O      -4.612922     -0.029820      2.456466
  C      -4.111026     -1.991099      3.717928
  C      -4.071345     -2.885183      2.639014
  C      -4.163792     -4.256077      2.867920
  C      -4.320571     -4.752776      4.166438
  C      -4.381702     -3.850850      5.227778
  Br     -4.624665     -4.507445      7.004749
  C      -4.274608     -2.476592      5.024601
  C      -4.989855      4.859980      4.729274
  N      -5.420833      6.040564      5.130236
  C      -6.702080      6.356126      4.709761
  O      -7.227822      5.943823      3.666921
  C      -7.462488      7.278505      5.621039
  C      -8.721996      7.741393      5.218533
  C      -9.471275      8.560084      6.059385
  C      -8.984539      8.918024      7.319916
  C      -7.733660      8.440349      7.709990
  Br     -7.066724      8.894493      9.450140
  C      -6.960995      7.635656      6.880594
  C      -5.965298      2.048851      5.862093
  N      -6.966727      2.567056      6.538040
  C      -8.239739      2.401698      6.011049
  O      -8.605312      1.494050      5.255595
  C      -9.189125      3.482932      6.450572
  C      -8.897904      4.323169      7.536175
  C      -9.789091      5.328140      7.906482
  C     -10.967616      5.527750      7.185537
  C     -11.237459      4.692577      6.099411
  Br    -12.831462      4.991516      5.079357
  C     -10.376931      3.666436      5.728245
  H      -1.920501     -1.114330      5.172719
  H      -3.973707     -2.489064      1.627492
  H      -4.122099     -4.954383      2.030438
  H      -4.404216     -5.824053      4.348222
  H      -4.360951     -1.789798      5.866953
  H      -5.700719      4.145027      4.290372
  H      -9.099582      7.433761      4.243426
  H     -10.453332      8.917033      5.744413
  H      -9.568634      9.550073      7.988308
  H      -5.982930      7.270556      7.189878
  H      -6.121465      1.527737      4.902431
  H      -7.962831      4.179764      8.074760
  H      -9.558834      5.983765      8.749171
  H     -11.657939      6.327712      7.451651
  H     -10.591055      3.013158      4.881759
  N      -2.040440      2.791509      3.455211
  N      -1.464051      3.319548      2.390387
  H      -2.087786      3.507525      1.603851
  H      -0.587884      2.870917      2.110927
75
Coordinates from ORCA-job orca E -13839.020391553389
  N      -1.958086      0.924403      5.852646
  Mo     -3.038329      2.391252      4.854682
  N      -4.690557      2.218986      6.241837
  C      -4.499109      2.973224      7.482161
  C      -3.039976      2.888151      7.869263
  N      -2.166935      3.329943      6.731138
  C      -0.796896      2.746618      6.860311
  C      -0.851397      1.205911      6.733213
  C      -2.166981      4.834716      6.626606
  C      -2.648689      5.290171      5.247082
  N      -3.725755      4.411390      4.800631
  H       0.105312      0.837665      6.330812
  H      -1.003046      0.725660      7.712722
  H      -0.196761      3.167833      6.043619
  H      -0.344568      3.047860      7.819372
  H      -2.995672      6.333623      5.296893
  H      -1.824195      5.227859      4.518667
  H      -2.848228      5.218515      7.397330
  H      -1.158683      5.214648      6.847693
  H      -5.121491      2.561981      8.292127
  H      -4.827062      4.020348      7.348733
  H      -2.793167      1.845580      8.102486
  H      -2.814010      3.502888      8.755356
  C      -2.365960     -0.118144      5.165693
  N      -3.361529      0.265962      4.344915
  C      -4.047486     -0.533326      3.446266
  O      -4.598367     -0.047019      2.462469
  C      -4.113138     -2.005304      3.733758
  C      -4.073864     -2.902532      2.658154
  C      -4.172738     -4.272647      2.889651
  C      -4.334312     -4.765527      4.187163
  C      -4.395014     -3.860558      5.245085
  Br     -4.644687     -4.511750      7.020371
  C      -4.282376     -2.486927      5.039634
  C      -4.977022      4.855151      4.719373
  N      -5.403046      6.033466      5.132455
  C      -6.688274      6.353770      4.729828
  O      -7.224025      5.952340      3.686907
  C      -7.439977      7.266377      5.658031
  C      -8.705528      7.728212      5.275525
  C      -9.447184      8.537605      6.133295
  C      -8.945145      8.888952      7.389897
  C      -7.687182      8.414054      7.758902
  Br     -7.000577      8.856959      9.494108
  C      -6.923062      7.617021      6.913569
  C      -5.965331      2.076707      5.854317
  N      -6.970216      2.601186      6.519939
  C      -8.237950      2.422750      5.986633
  O      -8.587002      1.512220      5.227106
  C      -9.202642      3.494692      6.416006
  C      -8.927612      4.345035      7.496430
  C      -9.840310      5.333261      7.859094
  C     -11.024260      5.506722      7.135148
  C     -11.276905      4.662897      6.054826
  Br    -12.880910      4.922547      5.034175
  C     -10.394696      3.652802      5.691656
  H      -1.922960     -1.124858      5.193716
  H      -3.971142     -2.509385      1.647038
  H      -4.131410     -4.973030      2.054702
  H      -4.421769     -5.836240      4.370993
  H      -4.368311     -1.798056      5.879033
  H      -5.694636      4.142207      4.288599
  H      -9.094258      7.427113      4.302399
  H     -10.434050      8.893562      5.834053
  H      -9.522879      9.513782      8.071624
  H      -5.940585      7.252804      7.207550
  H      -6.123356      1.543806      4.901683
  H      -7.989928      4.220600      8.038082
  H      -9.624949      5.993736      8.698973
  H     -11.731639      6.292906      7.395739
  H     -10.597019      2.990699      4.851687
  N      -2.039934      2.786369      3.443433
  N      -1.487469      3.372948      2.395137
  H      -2.120011      3.520088      1.596506
  H      -0.580968      2.981001      2.124859
75
Coordinates from ORCA-job orca E -13839.020580198607
  N      -1.955608      0.927405      5.849051
  Mo     -3.043506      2.397822      4.861700
  N      -4.690560      2.199435      6.248185
  C      -4.500014      2.944202      7.495632
  C      -3.038079      2.870239      7.878351
  N      -2.169980      3.325667      6.741339
  C      -0.797109      2.747197      6.863090
  C      -0.847475      1.207785      6.728540
  C      -2.175569      4.830595      6.646970
  C      -2.656043      5.294437      5.270263
  N      -3.731740      4.417040      4.817897
  H       0.110238      0.843914      6.323204
  H      -0.996431      0.722797      7.706517
  H      -0.201252      3.174445      6.046458
  H      -0.341643      3.044239      7.822108
  H      -3.003754      6.337107      5.326034
  H      -1.830797      5.238018      4.542305
  H      -2.859999      5.205879      7.418361
  H      -1.169306      5.212590      6.873062
  H      -5.115496      2.519531      8.303402
  H      -4.838309      3.988858      7.372089
  H      -2.782961      1.828774      8.104733
  H      -2.813913      3.481259      8.767507
  C      -2.364825     -0.112853      5.159262
  N      -3.362968      0.273313      4.341070
  C      -4.051047     -0.524107      3.442435
  O      -4.610147     -0.036983      2.465505
  C      -4.112690     -1.997094      3.726840
  C      -4.073349     -2.891931      2.649110
  C      -4.168337     -4.262445      2.877986
  C      -4.327446     -4.758232      4.175237
  C      -4.389056     -3.855744      5.235557
  Br     -4.636956     -4.511421      7.011119
  C      -4.279227     -2.481690      5.032445
  C      -4.981669      4.861480      4.728252
  N      -5.408476      6.041891      5.134396
  C      -6.690513      6.360854      4.721186
  O      -7.221650      5.951910      3.679709
  C      -7.445392      7.281439      5.638612
  C      -8.707959      7.743689      5.245411
  C      -9.454242      8.558125      6.094009
  C      -8.960090      8.913933      7.352146
  C      -7.704549      8.439099      7.731644
  Br     -7.027944      8.889919      9.468503
  C      -6.935871      7.637194      6.895335
  C      -5.964298      2.060756      5.855955
  N      -6.968488      2.577466      6.528932
  C      -8.238472      2.406324      5.997347
  O      -8.594698      1.497369      5.239348
  C      -9.196507      3.481806      6.431171
  C      -8.912354      4.330418      7.511345
  C      -9.816393      5.324875      7.877768
  C     -11.000232      5.506605      7.157976
  C     -11.262382      4.663883      6.077355
  Br    -12.865556      4.935845      5.061087
  C     -10.389332      3.647440      5.710366
  H      -1.921196     -1.119341      5.182567
  H      -3.973319     -2.496561      1.638382
  H      -4.126479     -4.961068      2.041252
  H      -4.412789     -5.829272      4.357003
  H      -4.365797     -1.794628      5.873752
  H      -5.696428      4.148379      4.292972
  H      -9.091055      7.438047      4.271806
  H     -10.439208      8.914094      5.786664
  H      -9.541772      9.542720      8.026734
  H      -5.955257      7.272980      7.197231
  H      -6.119345      1.540044      4.896042
  H      -7.974062      4.199974      8.049657
  H      -9.593543      5.984624      8.717250
  H     -11.700762      6.297965      7.421480
  H     -10.598607      2.986873      4.869482
  N      -2.043430      2.790112      3.449924
  N      -1.488943      3.342319      2.385668
  H      -2.126710      3.513655      1.599787
  H      -0.598758      2.922945      2.102701
75
Coordinates from ORCA-job orca E -13839.020535153020
  N      -1.959144      0.923540      5.854199
  Mo     -3.048938      2.387562      4.863177
  N      -4.699656      2.194565      6.244297
  C      -4.514080      2.939841      7.492823
  C      -3.053786      2.865365      7.882111
  N      -2.182402      3.320322      6.747245
  C      -0.808854      2.744037      6.875068
  C      -0.855684      1.205545      6.741108
  C      -2.188608      4.824914      6.652034
  C      -2.659039      5.288115      5.271498
  N      -3.733317      4.412735      4.811887
  H       0.106631      0.841896      6.341753
  H      -1.010312      0.720890      7.720008
  H      -0.209495      3.171432      6.060083
  H      -0.357171      3.042209      7.836150
  H      -3.004937      6.331737      5.323616
  H      -1.828466      5.229334      4.549314
  H      -2.879035      5.200061      7.417302
  H      -1.184734      5.207058      6.885855
  H      -5.133752      2.515649      8.298580
  H      -4.850731      3.984804      7.367400
  H      -2.799285      1.823934      8.109777
  H      -2.833309      3.476468      8.772421
  C      -2.364682     -0.118638      5.164551
  N      -3.359869      0.265034      4.341612
  C      -4.037375     -0.532816      3.434103
  O      -4.580294     -0.046905      2.441603
  C      -4.094378     -2.004735      3.717779
  C      -4.044339     -2.899429      2.639421
  C      -4.141447     -4.269749      2.868940
  C      -4.312429     -4.765293      4.167186
  C      -4.382139     -3.862562      5.227505
  Br     -4.645174     -4.517624      7.003559
  C      -4.270484     -2.488797      5.023907
  C      -4.981853      4.857520      4.719017
  N      -5.410360      6.036996      5.127698
  C      -6.692680      6.356470      4.715006
  O      -7.228318      5.944073      3.677391
  C      -7.443582      7.282041      5.629908
  C      -8.703935      7.749264      5.235092
  C      -9.441865      8.573164      6.079149
  C      -8.943284      8.931712      7.335261
  C      -7.692203      8.449852      7.717540
  Br     -7.007507      8.907292      9.450432
  C      -6.930772      7.639617      6.885152
  C      -5.970943      2.056300      5.849477
  N      -6.974535      2.573011      6.524115
  C      -8.250270      2.397073      6.001781
  O      -8.613659      1.487350      5.248276
  C      -9.205248      3.472116      6.443857
  C      -8.906838      4.328331      7.515817
  C      -9.798122      5.334453      7.885447
  C     -10.984977      5.518622      7.177752
  C     -11.264570      4.664508      6.106677
  Br    -12.872816      4.939339      5.106641
  C     -10.402147      3.638790      5.735656
  H      -1.918411     -1.123354      5.190235
  H      -3.937395     -2.504474      1.628456
  H      -4.093223     -4.968685      2.032281
  H      -4.400993     -5.836434      4.349534
  H      -4.364370     -1.801356      5.865031
  H      -5.695782      4.145919      4.279211
  H      -9.090188      7.441701      4.262915
  H     -10.423580      8.934509      5.769906
  H      -9.517759      9.568080      8.005777
  H      -5.952004      7.271665      7.188178
  H      -6.124143      1.531075      4.892331
  H      -7.964629      4.198417      8.043195
  H      -9.558873      6.006789      8.716011
  H     -11.674862      6.320686      7.442627
  H     -10.620841      2.974020      4.899406
  N      -2.053307      2.792730      3.448538
  N      -1.523205      3.377965      2.387614
  H      -2.161406      3.535369      1.611566
  H      -0.623712      2.993217      2.093738
75
Coordinates from ORCA-job orca E -13839.020817356712
  N      -1.951596      0.928320      5.847168
  Mo     -3.047243      2.397456      4.865407
  N      -4.694618      2.190667      6.243814
  C      -4.508445      2.928746      7.496744
  C      -3.045753      2.862096      7.881646
  N      -2.177063      3.323411      6.746871
  C      -0.802177      2.748368      6.868712
  C      -0.848735      1.209829      6.733339
  C      -2.185392      4.828368      6.656642
  C      -2.657646      5.295390      5.278530
  N      -3.733272      4.420974      4.820639
  H       0.112979      0.846911      6.334700
  H      -1.003629      0.724876      7.711131
  H      -0.206880      3.177331      6.051925
  H      -0.346908      3.045502      7.828136
  H      -3.002745      6.338907      5.334552
  H      -1.829332      5.238568      4.554025
  H      -2.876631      5.199596      7.423444
  H      -1.181927      5.211826      6.891665
  H      -5.121677      2.494624      8.301455
  H      -4.853494      3.971743      7.379060
  H      -2.786309      1.821717      8.107535
  H      -2.826148      3.472899      8.772222
  C      -2.362375     -0.112722      5.159602
  N      -3.361400      0.273116      4.340672
  C      -4.046385     -0.524605      3.439677
  O      -4.601393     -0.038704      2.456968
  C      -4.104909     -1.997226      3.725806
  C      -4.063685     -2.894129      2.649301
  C      -4.157755     -4.264124      2.881415
  C      -4.316610     -4.757094      4.180344
  C      -4.378356     -3.852230      5.239051
  Br     -4.621153     -4.503504      7.016198
  C      -4.270366     -2.478909      5.032956
  C      -4.982374      4.866243      4.732143
  N      -5.408840      6.046477      5.141060
  C      -6.692819      6.365252      4.732472
  O      -7.231187      5.952381      3.695698
  C      -7.440424      7.292886      5.649182
  C      -8.700811      7.762039      5.257331
  C      -9.438038      8.584678      6.104670
  C      -8.937973      8.940640      7.360843
  C      -7.685803      8.458133      7.739633
  Br     -6.998998      8.912758      9.472423
  C      -6.925313      7.648879      6.903894
  C      -5.966139      2.052554      5.845841
  N      -6.972528      2.560098      6.521837
  C      -8.243321      2.388622      5.990828
  O      -8.601212      1.474948      5.238351
  C      -9.199000      3.468209      6.420475
  C      -8.906787      4.331555      7.487120
  C      -9.807272      5.331342      7.848782
  C     -10.997421      5.501429      7.138846
  C     -11.268272      4.643363      6.071645
  Br    -12.882281      4.896684      5.069700
  C     -10.397023      3.623751      5.708372
  H      -1.919515     -1.119648      5.183198
  H      -3.963918     -2.500868      1.637207
  H      -4.114946     -4.964611      2.045826
  H      -4.400666     -5.827522      4.364507
  H      -4.356177     -1.789687      5.873206
  H      -5.698066      4.154384      4.296179
  H      -9.088231      7.456041      4.285363
  H     -10.420159      8.947453      5.797846
  H      -9.512039      9.576283      8.033842
  H      -5.946083      7.279816      7.204228
  H      -6.115349      1.542856      4.879718
  H      -7.964928      4.208440      8.018300
  H      -9.577223      6.003733      8.677135
  H     -11.696496      6.295357      7.399232
  H     -10.612376      2.951735      4.876949
  N      -2.054825      2.792670      3.445564
  N      -1.531425      3.337524      2.363583
  H      -2.183210      3.498804      1.593957
  H      -0.641386      2.932555      2.063233
75
Coordinates from ORCA-job orca E -13839.020966064862
  N      -1.942664      0.928746      5.846121
  Mo     -3.041191      2.397583      4.868815
  N      -4.688923      2.202234      6.240574
  C      -4.504035      2.938402      7.493794
  C      -3.042239      2.866553      7.882080
  N      -2.169789      3.324246      6.748963
  C      -0.796207      2.746751      6.873203
  C      -0.845494      1.208804      6.738562
  C      -2.173725      4.829395      6.657863
  C      -2.637903      5.295853      5.276885
  N      -3.717758      4.427409      4.818263
  H       0.116851      0.844033      6.347393
  H      -1.008235      0.725335      7.714140
  H      -0.200076      3.174398      6.057186
  H      -0.341615      3.044009      7.832244
  H      -2.975800      6.341886      5.329084
  H      -1.807679      5.231085      4.555353
  H      -2.868486      5.202987      7.420809
  H      -1.170175      5.210439      6.898064
  H      -5.120112      2.504654      8.296520
  H      -4.846094      3.982835      7.375969
  H      -2.786635      1.825382      8.109833
  H      -2.822914      3.477696      8.772290
  C      -2.358034     -0.113647      5.162945
  N      -3.358414      0.272292      4.347853
  C      -4.045067     -0.525794      3.449085
  O      -4.608390     -0.039766      2.477792
  C      -4.108928     -1.998670      3.734616
  C      -4.064949     -2.894696      2.657958
  C      -4.162265     -4.264827      2.887861
  C      -4.330348     -4.759321      4.185088
  C      -4.397737     -3.855794      5.244462
  Br     -4.661777     -4.510525      7.020888
  C      -4.283837     -2.481887      5.040176
  C      -4.964800      4.877467      4.734671
  N      -5.385682      6.058774      5.146820
  C      -6.665071      6.384590      4.734367
  O      -7.201170      5.976325      3.695326
  C      -7.413398      7.310716      5.652207
  C      -8.674430      7.780172      5.260690
  C      -9.419355      8.593598      6.112753
  C      -8.924652      8.941973      7.372297
  C      -7.668766      8.462889      7.748735
  Br     -6.988989      8.908238      9.485498
  C      -6.901905      7.661148      6.909145
  C      -5.960091      2.062621      5.839191
  N      -6.969458      2.564014      6.514693
  C      -8.238472      2.385194      5.980711
  O      -8.586910      1.471479      5.226383
  C      -9.206127      3.453044      6.409228
  C      -8.916569      4.329427      7.465793
  C      -9.828922      5.318647      7.825617
  C     -11.028277      5.465682      7.123766
  C     -11.297214      4.593695      6.067200
  Br    -12.923537      4.815449      5.077645
  C     -10.414448      3.583883      5.706051
  H      -1.918760     -1.121914      5.187508
  H      -3.958423     -2.500366      1.647208
  H      -4.116059     -4.964300      2.051904
  H      -4.419062     -5.830166      4.367805
  H      -4.374973     -1.793829      5.880505
  H      -5.683614      4.170578      4.296405
  H      -9.058535      7.478788      4.286631
  H     -10.404251      8.954487      5.807464
  H      -9.505931      9.569467      8.049925
  H      -5.921614      7.292552      7.208609
  H      -6.107193      1.557313      4.871484
  H      -7.966207      4.225850      7.990487
  H      -9.600033      6.002555      8.645881
  H     -11.735717      6.252715      7.382544
  H     -10.627063      2.902822      4.883263
  N      -2.067297      2.794916      3.439890
  N      -1.582955      3.359583      2.349429
  H      -2.258800      3.511741      1.591206
  H      -0.684505      2.986333      2.031898
75
Coordinates from ORCA-job orca E -13839.021261963755
  N      -1.933106      0.932220      5.844575
  Mo     -3.038448      2.400661      4.872976
  N      -4.688159      2.205176      6.233021
  C      -4.507477      2.933743      7.491505
  C      -3.045805      2.867559      7.882393
  N      -2.170588      3.327617      6.752169
  C      -0.796298      2.751188      6.878321
  C      -0.844790      1.212945      6.747042
  C      -2.175099      4.833047      6.662170
  C      -2.630856      5.299816      5.278865
  N      -3.712695      4.435184      4.818794
  H       0.121903      0.845299      6.367962
  H      -1.019202      0.732699      7.722866
  H      -0.200266      3.177606      6.061326
  H      -0.342378      3.050796      7.837052
  H      -2.963865      6.347490      5.329099
  H      -1.798887      5.230553      4.560033
  H      -2.876375      5.205131      7.420014
  H      -1.173843      5.215270      6.910383
  H      -5.121405      2.491134      8.290662
  H      -4.855468      3.976610      7.380047
  H      -2.787775      1.827581      8.111668
  H      -2.831222      3.479803      8.772917
  C      -2.353712     -0.112030      5.167670
  N      -3.355252      0.274369      4.352685
  C      -4.042328     -0.524018      3.454417
  O      -4.600931     -0.037646      2.477782
  C      -4.107446     -1.996825      3.740878
  C      -4.066215     -2.894362      2.665596
  C      -4.164361     -4.264024      2.896939
  C      -4.329337     -4.756361      4.194000
  C      -4.393619     -3.851257      5.252001
  Br     -4.650266     -4.502841      7.028106
  C      -4.280200     -2.478013      5.046552
  C      -4.959660      4.886487      4.743672
  N      -5.377837      6.067297      5.161674
  C      -6.659585      6.394516      4.758023
  O      -7.205313      5.984770      3.723935
  C      -7.398350      7.325697      5.678864
  C      -8.657769      7.802106      5.293055
  C      -9.393300      8.619898      6.148521
  C      -8.890849      8.965497      7.406004
  C      -7.637016      8.479541      7.776772
  Br     -6.945707      8.923560      9.509485
  C      -6.879228      7.673599      6.933446
  C      -5.958486      2.062508      5.827326
  N      -6.972580      2.549219      6.505597
  C      -8.238078      2.366479      5.966989
  O      -8.580143      1.443836      5.218999
  C      -9.209493      3.436080      6.382484
  C      -8.918512      4.337363      7.417065
  C      -9.837157      5.325104      7.764864
  C     -11.045740      5.444189      7.074069
  C     -11.316813      4.546539      6.039919
  Br    -12.961330      4.722077      5.069587
  C     -10.426394      3.539505      5.689793
  H      -1.919293     -1.122718      5.195401
  H      -3.961762     -2.501737      1.654802
  H      -4.120617     -4.964714      2.062082
  H      -4.417589     -5.826684      4.377753
  H      -4.367957     -1.788649      5.885927
  H      -5.682128      4.181517      4.308063
  H      -9.047734      7.502461      4.320590
  H     -10.376078      8.987554      5.847376
  H      -9.464327      9.596891      8.085869
  H      -5.900052      7.299924      7.227926
  H      -6.099098      1.573767      4.849680
  H      -7.963770      4.251816      7.934996
  H      -9.608726      6.025804      8.568354
  H     -11.760326      6.226992      7.325188
  H     -10.641918      2.836322      4.884885
  N      -2.081097      2.793736      3.430153
  N      -1.641294      3.341975      2.315191
  H      -2.341585      3.469330      1.573561
  H      -0.739423      2.990655      1.981138
75
Coordinates from ORCA-job orca E -13839.021615093365
  N      -1.918738      0.938626      5.838209
  Mo     -3.032227      2.402269      4.871535
  N      -4.691136      2.218075      6.209985
  C      -4.520606      2.939622      7.474343
  C      -3.060725      2.873213      7.877695
  N      -2.174808      3.332288      6.754507
  C      -0.800214      2.756441      6.889503
  C      -0.845730      1.219823      6.757996
  C      -2.177000      4.837676      6.664112
  C      -2.611343      5.304246      5.273936
  N      -3.696979      4.449191      4.806038
  H       0.126556      0.851692      6.397316
  H      -1.036885      0.741449      7.730463
  H      -0.200130      3.182832      6.075170
  H      -0.350901      3.057246      7.850338
  H      -2.933597      6.355798      5.317878
  H      -1.772552      5.224100      4.564005
  H      -2.891718      5.210036      7.408851
  H      -1.180323      5.219651      6.929642
  H      -5.140049      2.490611      8.267190
  H      -4.869789      3.982922      7.365614
  H      -2.804820      1.833336      8.111554
  H      -2.855414      3.486703      8.769767
  C      -2.346890     -0.110032      5.172030
  N      -3.348565      0.275947      4.356689
  C      -4.033603     -0.524045      3.458789
  O      -4.587215     -0.041131      2.475827
  C      -4.102917     -1.994609      3.755932
  C      -4.062398     -2.901992      2.688101
  C      -4.165061     -4.269399      2.932709
  C      -4.332112     -4.749014      4.235148
  C      -4.392451     -3.833387      5.284796
  Br     -4.640089     -4.465672      7.066097
  C      -4.276412     -2.462792      5.066627
  C      -4.942075      4.904747      4.744805
  N      -5.354605      6.082337      5.180673
  C      -6.640694      6.417238      4.797100
  O      -7.204088      6.017283      3.766546
  C      -7.361827      7.347636      5.734675
  C      -8.621211      7.839163      5.367661
  C      -9.337290      8.657489      6.238732
  C      -8.815782      8.987890      7.493807
  C      -7.563103      8.486628      7.846173
  Br     -6.842553      8.914601      9.572668
  C      -6.824062      7.680611      6.986460
  C      -5.957222      2.069132      5.794943
  N      -6.980270      2.536865      6.470385
  C      -8.242780      2.335958      5.929149
  O      -8.572258      1.396575      5.194914
  C      -9.225511      3.404115      6.323542
  C      -8.932515      4.351401      7.315081
  C      -9.863955      5.334373      7.641640
  C     -11.092488      5.396798      6.976228
  C     -11.365457      4.454033      5.985794
  Br    -13.040450      4.546392      5.054721
  C     -10.458055      3.456586      5.653754
  H      -1.920211     -1.123869      5.207649
  H      -3.954109     -2.518738      1.672397
  H      -4.121599     -4.978158      2.103915
  H      -4.421083     -5.816793      4.428982
  H      -4.359309     -1.764640      5.899838
  H      -5.671787      4.206713      4.310496
  H      -9.025060      7.551558      4.396689
  H     -10.318237      9.039167      5.951450
  H      -9.373009      9.620503      8.184980
  H      -5.844269      7.296415      7.265249
  H      -6.085134      1.593874      4.809789
  H      -7.966901      4.303709      7.816513
  H      -9.631899      6.072389      8.409556
  H     -11.820708      6.170715      7.213342
  H     -10.674343      2.719059      4.881709
  N      -2.105615      2.792823      3.402954
  N      -1.751730      3.338888      2.258157
  H      -2.485564      3.406570      1.549642
  H      -0.844223      3.046474      1.890416
75
Coordinates from ORCA-job orca E -13839.021855649429
  N      -1.904905      0.946163      5.841784
  Mo     -3.024224      2.403603      4.877030
  N      -4.688729      2.236600      6.196743
  C      -4.525519      2.952509      7.465145
  C      -3.068885      2.884380      7.878607
  N      -2.174377      3.340316      6.761965
  C      -0.801150      2.763771      6.906220
  C      -0.847470      1.226494      6.779951
  C      -2.173790      4.845726      6.667911
  C      -2.590665      5.307792      5.270870
  N      -3.680428      4.460358      4.800149
  H       0.131782      0.851978      6.439582
  H      -1.059813      0.752672      7.752351
  H      -0.196264      3.187177      6.093015
  H      -0.357058      3.068098      7.868543
  H      -2.902490      6.362893      5.305938
  H      -1.747104      5.214021      4.568411
  H      -2.898819      5.220817      7.401594
  H      -1.180446      5.228063      6.945519
  H      -5.149267      2.500367      8.252034
  H      -4.873536      3.995980      7.359054
  H      -2.815900      1.844681      8.115503
  H      -2.870623      3.498720      8.771670
  C      -2.340881     -0.107940      5.188568
  N      -3.340492      0.277607      4.370705
  C      -4.022982     -0.522030      3.469596
  O      -4.562851     -0.037605      2.475844
  C      -4.097093     -1.991867      3.764612
  C      -4.053631     -2.898321      2.696573
  C      -4.163807     -4.265524      2.938864
  C      -4.341182     -4.745723      4.239173
  C      -4.404856     -3.831106      5.289207
  Br     -4.673266     -4.465221      7.068707
  C      -4.280932     -2.460604      5.073281
  C      -4.924345      4.919701      4.751720
  N      -5.330174      6.096118      5.198738
  C      -6.615969      6.439685      4.824692
  O      -7.190837      6.044673      3.798937
  C      -7.324059      7.373403      5.767860
  C      -8.582000      7.873463      5.409860
  C      -9.286785      8.693198      6.287346
  C      -8.755169      9.017079      7.540003
  C      -7.504289      8.507586      7.883255
  Br     -6.769167      8.928733      9.604739
  C      -6.776501      7.699783      7.017027
  C      -5.953057      2.077384      5.776591
  N      -6.983604      2.524086      6.453512
  C      -8.242958      2.302303      5.912453
  O      -8.558740      1.349170      5.190059
  C      -9.241365      3.359628      6.293301
  C      -8.946992      4.350676      7.241423
  C      -9.886374      5.334148      7.546434
  C     -11.126451      5.351476      6.905147
  C     -11.405100      4.359118      5.962642
  Br    -13.100747      4.381865      5.071053
  C     -10.488027      3.362529      5.650345
  H      -1.922594     -1.124815      5.234595
  H      -3.939770     -2.515144      1.683027
  H      -4.119879     -4.973697      2.110235
  H      -4.438262     -5.813941      4.431546
  H      -4.367748     -1.763268      5.906297
  H      -5.660555      4.227885      4.317492
  H      -8.994141      7.589994      4.440910
  H     -10.266753      9.081672      6.007249
  H      -9.303522      9.650632      8.236196
  H      -5.797949      7.309224      7.288441
  H      -6.073374      1.612267      4.786417
  H      -7.972109      4.338487      7.724982
  H      -9.649498      6.109793      8.276917
  H     -11.861329      6.125843      7.126139
  H     -10.707249      2.588271      4.913795
  N      -2.136340      2.785918      3.381967
  N      -1.866303      3.335050      2.216582
  H      -2.633581      3.349720      1.538946
  H      -0.954562      3.101688      1.817983
75
Coordinates from ORCA-job orca E -13839.022019988670
  N      -1.895028      0.955225      5.839447
  Mo     -3.019124      2.407249      4.877348
  N      -4.687499      2.246780      6.185178
  C      -4.531270      2.959343      7.456173
  C      -3.077388      2.887623      7.880197
  N      -2.175128      3.344628      6.770668
  C      -0.802782      2.768981      6.921124
  C      -0.846369      1.233454      6.788549
  C      -2.173304      4.849348      6.677739
  C      -2.573044      5.311368      5.275480
  N      -3.665376      4.471908      4.797035
  H       0.135748      0.861528      6.456388
  H      -1.066550      0.756447      7.756590
  H      -0.194123      3.196005      6.113079
  H      -0.363506      3.070519      7.886523
  H      -2.876316      6.369257      5.304823
  H      -1.723177      5.207744      4.581575
  H      -2.908170      5.224422      7.401046
  H      -1.183673      5.231062      6.968395
  H      -5.161561      2.506472      8.238023
  H      -4.875396      4.004339      7.350318
  H      -2.827144      1.847085      8.116478
  H      -2.885400      3.499473      8.776438
  C      -2.337278     -0.102940      5.195997
  N      -3.335552      0.282066      4.377934
  C      -4.018442     -0.517163      3.476813
  O      -4.555800     -0.032510      2.482531
  C      -4.097192     -1.986157      3.772848
  C      -4.050762     -2.893374      2.705618
  C      -4.164450     -4.259958      2.948395
  C      -4.349097     -4.738759      4.248478
  C      -4.416847     -3.823543      5.297788
  Br     -4.696423     -4.455783      7.076731
  C      -4.289201     -2.453593      5.081383
  C      -4.906418      4.936722      4.751720
  N      -5.306335      6.112071      5.207226
  C      -6.589181      6.465950      4.836304
  O      -7.167590      6.080150      3.809701
  C      -7.291774      7.397034      5.786077
  C      -8.550090      7.902600      5.435269
  C      -9.251200      8.718322      6.319949
  C      -8.715072      9.033549      7.572471
  C      -7.463434      8.519295      7.908033
  Br     -6.721288      8.929336      9.628098
  C      -6.739727      7.714799      7.034888
  C      -5.947898      2.083071      5.759267
  N      -6.983690      2.519418      6.435166
  C      -8.241690      2.280390      5.897030
  O      -8.547118      1.320005      5.180577
  C      -9.251649      3.328902      6.271178
  C      -8.957000      4.346959      7.190053
  C      -9.904661      5.325260      7.483742
  C     -11.154780      5.308827      6.862073
  C     -11.435329      4.287249      5.951758
  Br    -13.147758      4.258532      5.091983
  C     -10.508640      3.297237      5.649245
  H      -1.924582     -1.121122      5.250017
  H      -3.931020     -2.511301      1.692251
  H      -4.117645     -4.968761      2.120452
  H      -4.448880     -5.806485      4.441177
  H      -4.379565     -1.755678      5.913420
  H      -5.646029      4.251787      4.312366
  H      -8.966028      7.625540      4.466462
  H     -10.231999      9.110236      6.045795
  H      -9.260627      9.663739      8.274550
  H      -5.760690      7.320637      7.300538
  H      -6.061869      1.616932      4.768166
  H      -7.975104      4.360319      7.659284
  H      -9.666731      6.121831      8.189886
  H     -11.897301      6.077479      7.075261
  H     -10.727986      2.502593      4.935910
  N      -2.159563      2.779581      3.362247
  N      -1.946185      3.322929      2.180842
  H      -2.732476      3.297720      1.527779
  H      -1.036658      3.124030      1.760226
75
Coordinates from ORCA-job orca E -13839.022255571921
  N      -1.881833      0.971353      5.836437
  Mo     -3.010647      2.416985      4.875929
  N      -4.686507      2.264443      6.175000
  C      -4.537711      2.974075      7.447909
  C      -3.087697      2.893720      7.884124
  N      -2.175405      3.353109      6.784058
  C      -0.803633      2.778259      6.942545
  C      -0.842363      1.243882      6.797889
  C      -2.173844      4.856845      6.691503
  C      -2.554850      5.316200      5.283699
  N      -3.649780      4.484287      4.799461
  H       0.143561      0.877420      6.470297
  H      -1.068855      0.757685      7.760434
  H      -0.187770      3.212395      6.142522
  H      -0.372576      3.073235      7.913753
  H      -2.848333      6.377175      5.304640
  H      -1.698589      5.199081      4.599273
  H      -2.920037      5.232037      7.403425
  H      -1.188951      5.240805      6.994634
  H      -5.178321      2.524038      8.223634
  H      -4.873979      4.021728      7.340211
  H      -2.842447      1.850104      8.116696
  H      -2.902917      3.499839      8.786001
  C      -2.334364     -0.092137      5.209680
  N      -3.330323      0.294155      4.388888
  C      -4.018454     -0.501746      3.488700
  O      -4.561831     -0.014814      2.502109
  C      -4.098822     -1.970308      3.781544
  C      -4.051506     -2.874734      2.711567
  C      -4.165638     -4.241999      2.951836
  C      -4.352373     -4.724137      4.252399
  C      -4.419763     -3.811354      5.304102
  Br     -4.702584     -4.447974      7.083149
  C      -4.290179     -2.440539      5.089842
  C      -4.887758      4.958659      4.756579
  N      -5.275686      6.134566      5.220021
  C      -6.552115      6.510728      4.847970
  O      -7.130594      6.147866      3.813257
  C      -7.247652      7.436914      5.808192
  C      -8.497877      7.963857      5.458896
  C      -9.193229      8.776352      6.351510
  C      -8.660107      9.066747      7.611216
  C      -7.416372      8.531231      7.945733
  Br     -6.676201      8.908222      9.674574
  C      -6.698137      7.730066      7.064173
  C      -5.944215      2.088938      5.746390
  N      -6.987114      2.510286      6.419268
  C      -8.240049      2.243922      5.884567
  O      -8.529105      1.269272      5.182509
  C      -9.270335      3.275224      6.250863
  C      -8.978966      4.328651      7.131337
  C      -9.938058      5.301486      7.406156
  C     -11.198384      5.241076      6.806325
  C     -11.476288      4.183089      5.937834
  Br    -13.198448      4.099913      5.106462
  C     -10.537039      3.199670      5.652703
  H      -1.931299     -1.113572      5.279104
  H      -3.929529     -2.490110      1.697902
  H      -4.117802     -4.948793      2.121852
  H      -4.453064     -5.792604      4.443444
  H      -4.380568     -1.744293      5.923587
  H      -5.633809      4.283632      4.312372
  H      -8.912260      7.705724      4.484814
  H     -10.168163      9.183718      6.078353
  H      -9.201921      9.693259      8.319711
  H      -5.724934      7.320063      7.329127
  H      -6.051983      1.615515      4.759345
  H      -7.987509      4.379266      7.582230
  H      -9.697975      6.131465      8.077036
  H     -11.948819      6.007422      7.003334
  H     -10.751036      2.382288      4.966720
  N      -2.189014      2.762828      3.333012
  N      -2.048783      3.262592      2.120902
  H      -2.858850      3.182191      1.504395
  H      -1.149511      3.085790      1.669899
75
Coordinates from ORCA-job orca E -13839.022439592680
  N      -1.872960      0.990900      5.831283
  Mo     -3.005293      2.428918      4.871317
  N      -4.682236      2.276938      6.169206
  C      -4.536373      2.985247      7.443055
  C      -3.090481      2.895694      7.888227
  N      -2.173246      3.361116      6.797990
  C      -0.803246      2.789366      6.959600
  C      -0.835945      1.257245      6.797162
  C      -2.171722      4.863135      6.709473
  C      -2.536774      5.322736      5.297795
  N      -3.632875      4.497166      4.806402
  H       0.150557      0.900776      6.463219
  H      -1.058336      0.757433      7.752424
  H      -0.183586      3.234203      6.169766
  H      -0.378718      3.074755      7.936012
  H      -2.822687      6.385652      5.312772
  H      -1.674457      5.195906      4.622447
  H      -2.926193      5.237426      7.412796
  H      -1.190242      5.247781      7.023391
  H      -5.185671      2.539677      8.212799
  H      -4.862573      4.035857      7.334690
  H      -2.849327      1.849582      8.111684
  H      -2.909461      3.492887      8.796800
  C      -2.334716     -0.078226      5.221179
  N      -3.328500      0.307339      4.399476
  C      -4.023229     -0.484818      3.501398
  O      -4.567874      0.007263      2.517440
  C      -4.108582     -1.953804      3.791799
  C      -4.066625     -2.855348      2.719423
  C      -4.180678     -4.223032      2.955773
  C      -4.361558     -4.708463      4.255031
  C      -4.426219     -3.799039      5.309707
  Br     -4.706856     -4.440763      7.087712
  C      -4.297017     -2.427732      5.099151
  C      -4.867169      4.980602      4.759586
  N      -5.247035      6.156377      5.228698
  C      -6.516508      6.549511      4.851637
  O      -7.087552      6.208489      3.806386
  C      -7.213003      7.465169      5.821175
  C      -8.459230      8.003878      5.473317
  C      -9.155188      8.808353      6.373327
  C      -8.626343      9.079703      7.638724
  C      -7.386493      8.532231      7.971844
  Br     -6.652351      8.881917      9.707928
  C      -6.668594      7.737880      7.083502
  C      -5.936630      2.093793      5.738708
  N      -6.983215      2.513495      6.406016
  C      -8.233826      2.218641      5.879505
  O      -8.508592      1.233802      5.186122
  C      -9.278150      3.241250      6.235596
  C      -8.994523      4.319158      7.088140
  C      -9.966427      5.282842      7.347544
  C     -11.231208      5.188836      6.760123
  C     -11.501876      4.105453      5.922470
  Br    -13.232926      3.972168      5.111404
  C     -10.549654      3.130794      5.652801
  H      -1.938941     -1.100536      5.304149
  H      -3.948576     -2.468354      1.707168
  H      -4.136493     -4.927416      2.123804
  H      -4.461646     -5.777369      4.442955
  H      -4.385480     -1.733926      5.934995
  H      -5.616080      4.313186      4.308305
  H      -8.870255      7.761320      4.493983
  H     -10.127419      9.224002      6.101284
  H      -9.168419      9.700230      8.352684
  H      -5.698895      7.318419      7.348059
  H      -6.041846      1.600898      4.758988
  H      -8.001625      4.394407      7.529960
  H      -9.734246      6.129021      7.997207
  H     -11.992560      5.945812      6.946024
  H     -10.759006      2.291500      4.989817
  N      -2.215921      2.747198      3.304059
  N      -2.125957      3.206410      2.069694
  H      -2.952338      3.074451      1.483705
  H      -1.233987      3.038860      1.601775
75
Coordinates from ORCA-job orca E -13839.022549654941
  N      -1.861675      1.010837      5.825165
  Mo     -2.996956      2.445051      4.863936
  N      -4.675683      2.289087      6.158463
  C      -4.534728      2.994904      7.434765
  C      -3.092094      2.900969      7.888290
  N      -2.168079      3.371915      6.807029
  C      -0.799373      2.800961      6.973506
  C      -0.829148      1.270035      6.798246
  C      -2.165023      4.873340      6.721516
  C      -2.516293      5.333132      5.306598
  N      -3.614415      4.512548      4.811472
  H       0.159939      0.918904      6.462290
  H      -1.053466      0.759199      7.748547
  H      -0.173409      3.253044      6.191887
  H      -0.381613      3.078352      7.955473
  H      -2.794989      6.397843      5.316682
  H      -1.650084      5.198309      4.637879
  H      -2.926527      5.247550      7.417418
  H      -1.186657      5.258636      7.045358
  H      -5.191177      2.549882      8.198310
  H      -4.856308      4.046490      7.326802
  H      -2.853925      1.852859      8.105594
  H      -2.916094      3.491333      8.802509
  C      -2.334539     -0.062480      5.230544
  N      -3.327664      0.323134      4.407898
  C      -4.030850     -0.465530      3.514493
  O      -4.576792      0.030350      2.532670
  C      -4.119075     -1.934576      3.802660
  C      -4.081336     -2.834012      2.728595
  C      -4.196370     -4.202040      2.962400
  C      -4.373334     -4.689901      4.260860
  C      -4.433513     -3.782461      5.317139
  Br     -4.704688     -4.426733      7.093018
  C      -4.304542     -2.411013      5.109217
  C      -4.847603      5.001529      4.766053
  N      -5.224401      6.175650      5.241480
  C      -6.494110      6.573679      4.867750
  O      -7.064833      6.243377      3.819056
  C      -7.190230      7.480300      5.845801
  C      -8.434161      8.026240      5.501519
  C      -9.128029      8.824433      6.408472
  C      -8.599288      9.082286      7.676830
  C      -7.362353      8.526933      8.006625
  Br     -6.629229      8.857874      9.746272
  C      -6.646771      7.738305      7.111744
  C      -5.929227      2.096560      5.728689
  N      -6.979641      2.513028      6.394127
  C      -8.225489      2.200092      5.872432
  O      -8.490224      1.200442      5.193483
  C      -9.281325      3.216032      6.214633
  C      -9.004973      4.319414      7.035694
  C      -9.988294      5.276607      7.276780
  C     -11.256785      5.150540      6.702556
  C     -11.520152      4.041359      5.897716
  Br    -13.256404      3.863796      5.104478
  C     -10.556069      3.073413      5.646129
  H      -1.948419     -1.087456      5.327543
  H      -3.965120     -2.445060      1.716846
  H      -4.155145     -4.904707      2.128982
  H      -4.472678     -5.758966      4.446625
  H      -4.389924     -1.718755      5.946369
  H      -5.599197      4.336564      4.315096
  H      -8.844258      7.795546      4.518477
  H     -10.097389      9.247289      6.138588
  H      -9.138966      9.699189      8.395233
  H      -5.679795      7.312120      7.374103
  H      -6.031404      1.593910      4.751753
  H      -8.009079      4.420182      7.466680
  H      -9.762328      6.142939      7.901365
  H     -12.027049      5.901852      6.874576
  H     -10.758070      2.216542      5.006016
  N      -2.237162      2.731746      3.276608
  N      -2.198135      3.129627      2.019848
  H      -3.039772      2.946903      1.469611
  H      -1.315921      2.964959      1.531696
75
Coordinates from ORCA-job orca E -13839.022655689871
  N      -1.858040      1.022439      5.821019
  Mo     -2.996066      2.454199      4.857792
  N      -4.671146      2.298321      6.158378
  C      -4.531472      3.006790      7.433182
  C      -3.091349      2.906280      7.889947
  N      -2.165523      3.378401      6.812751
  C      -0.798134      2.807785      6.980649
  C      -0.825967      1.277379      6.795232
  C      -2.162380      4.879055      6.729002
  C      -2.505810      5.337035      5.311514
  N      -3.605296      4.518457      4.813347
  H       0.162921      0.931631      6.452235
  H      -1.046746      0.757426      7.741622
  H      -0.168342      3.264605      6.204785
  H      -0.384488      3.079445      7.966082
  H      -2.780783      6.402661      5.316884
  H      -1.636924      5.197954      4.647345
  H      -2.927689      5.253350      7.420694
  H      -1.186617      5.265798      7.058788
  H      -5.193773      2.566170      8.193693
  H      -4.848200      4.059156      7.322272
  H      -2.857217      1.856157      8.102771
  H      -2.915563      3.491976      8.807370
  C      -2.340965     -0.054602      5.240368
  N      -3.333062      0.330250      4.416744
  C      -4.039994     -0.454918      3.524274
  O      -4.588998      0.044675      2.544627
  C      -4.126070     -1.924187      3.808041
  C      -4.093539     -2.820356      2.730729
  C      -4.206676     -4.189083      2.961189
  C      -4.375727     -4.680927      4.259462
  C      -4.428901     -3.776305      5.318691
  Br     -4.689056     -4.425948      7.094673
  C      -4.301446     -2.404143      5.113915
  C      -4.837001      5.012271      4.765466
  N      -5.211042      6.186479      5.242355
  C      -6.479967      6.588505      4.868405
  O      -7.048874      6.266414      3.815384
  C      -7.175880      7.488776      5.852184
  C      -8.414450      8.044897      5.506838
  C      -9.108112      8.837195      6.419156
  C      -8.584973      9.078041      7.693663
  C      -7.353427      8.512828      8.024544
  Br     -6.628772      8.820948      9.772777
  C      -6.637649      7.730111      7.124460
  C      -5.925633      2.098487      5.732295
  N      -6.976274      2.524147      6.390295
  C      -8.219070      2.198062      5.872148
  O      -8.476414      1.190110      5.202004
  C      -9.282080      3.210126      6.205506
  C      -9.015330      4.324309      7.013605
  C     -10.009417      5.272512      7.248972
  C     -11.277360      5.128842      6.679449
  C     -11.530191      4.009799      5.886150
  Br    -13.267775      3.804694      5.100553
  C     -10.556438      3.048657      5.642402
  H      -1.961454     -1.081385      5.348816
  H      -3.983873     -2.428315      1.719374
  H      -4.170645     -4.889215      2.125309
  H      -4.474311     -5.750755      4.442944
  H      -4.381122     -1.714030      5.953655
  H      -5.589945      4.348715      4.314885
  H      -8.819953      7.828201      4.518185
  H     -10.072625      9.269592      6.148041
  H      -9.124793      9.690608      8.415732
  H      -5.675097      7.295192      7.387968
  H      -6.028686      1.581019      4.764174
  H      -8.020798      4.437708      7.441202
  H      -9.794687      6.143358      7.867106
  H     -12.056065      5.872584      6.847376
  H     -10.752198      2.179270      5.013539
  N      -2.253643      2.722328      3.258655
  N      -2.228870      3.081742      1.992004
  H      -3.069668      2.864609      1.451359
  H      -1.346283      2.921871      1.502563
75
Coordinates from ORCA-job orca E -13839.022746374712
  N      -1.851149      1.034951      5.817924
  Mo     -2.992707      2.466278      4.850996
  N      -4.665850      2.305564      6.152446
  C      -4.530818      3.013024      7.428708
  C      -3.093209      2.911240      7.890563
  N      -2.163427      3.386288      6.819018
  C      -0.797488      2.815723      6.990530
  C      -0.823584      1.286165      6.797542
  C      -2.159061      4.886815      6.737731
  C      -2.488408      5.345301      5.316958
  N      -3.589015      4.531888      4.812116
  H       0.166522      0.943642      6.453824
  H      -1.046490      0.759733      7.740159
  H      -0.163785      3.275921      6.219931
  H      -0.388397      3.082850      7.979380
  H      -2.757444      6.412372      5.317872
  H      -1.615214      5.201300      4.659718
  H      -2.931058      5.260879      7.422142
  H      -1.187088      5.273520      7.078434
  H      -5.197278      2.571103      8.184255
  H      -4.847704      4.065246      7.317903
  H      -2.860522      1.860215      8.100324
  H      -2.920531      3.493142      8.811050
  C      -2.345902     -0.045267      5.252816
  N      -3.336354      0.339177      4.426539
  C      -4.044765     -0.442310      3.532914
  O      -4.590826      0.062127      2.552021
  C      -4.134571     -1.912997      3.812671
  C      -4.102882     -2.805850      2.732846
  C      -4.217637     -4.175207      2.958558
  C      -4.386769     -4.671077      4.254269
  C      -4.441360     -3.770090      5.316441
  Br     -4.702540     -4.425673      7.089544
  C      -4.313645     -2.397541      5.116718
  C      -4.820013      5.027996      4.764864
  N      -5.193842      6.201857      5.243259
  C      -6.464172      6.601080      4.870873
  O      -7.033520      6.279282      3.818150
  C      -7.161292      7.497095      5.857236
  C      -8.397195      8.057893      5.510758
  C      -9.092959      8.843794      6.426320
  C      -8.575377      9.072240      7.705120
  C      -7.346440      8.502983      8.036700
  Br     -6.629162      8.796461      9.790253
  C      -6.628009      7.726995      7.133515
  C      -5.920061      2.097691      5.727643
  N      -6.970820      2.528163      6.382427
  C      -8.214059      2.188521      5.872566
  O      -8.467482      1.171564      5.213852
  C      -9.281503      3.198388      6.197686
  C      -9.017075      4.329080      6.983696
  C     -10.018630      5.270355      7.216157
  C     -11.292986      5.101327      6.666247
  C     -11.541509      3.968574      5.891357
  Br    -13.284236      3.734565      5.127282
  C     -10.559760      3.015393      5.650379
  H      -1.974840     -1.073780      5.373983
  H      -3.992588     -2.410452      1.723392
  H      -4.181826     -4.872547      2.120531
  H      -4.485467     -5.741051      4.433701
  H      -4.394030     -1.710298      5.958499
  H      -5.572964      4.364742      4.313846
  H      -8.798169      7.850976      4.518252
  H     -10.054690      9.281720      6.154123
  H      -9.116955      9.680153      8.429298
  H      -5.667117      7.288504      7.397506
  H      -6.021056      1.575280      4.761576
  H      -8.017951      4.461019      7.396484
  H      -9.806258      6.156128      7.817904
  H     -12.078007      5.838764      6.832470
  H     -10.751477      2.136156      5.036033
  N      -2.265101      2.714325      3.242316
  N      -2.256751      3.038473      1.967532
  H      -3.098347      2.790334      1.440696
  H      -1.375227      2.888030      1.472215
75
Coordinates from ORCA-job orca E -13839.022854519882
  N      -1.841525      1.044157      5.815174
  Mo     -2.987990      2.473885      4.842564
  N      -4.664568      2.318368      6.140408
  C      -4.536309      3.027424      7.416816
  C      -3.101604      2.920843      7.888122
  N      -2.164860      3.393316      6.821966
  C      -0.800389      2.822720      7.001752
  C      -0.824321      1.293970      6.806201
  C      -2.158915      4.893692      6.739118
  C      -2.468181      5.349450      5.312846
  N      -3.570368      4.543082      4.798947
  H       0.169745      0.952193      6.470289
  H      -1.056575      0.764982      7.746128
  H      -0.161033      3.283279      6.235825
  H      -0.398094      3.088552      7.994042
  H      -2.728632      6.418742      5.305766
  H      -1.588908      5.196685      4.665637
  H      -2.940636      5.269336      7.411617
  H      -1.192367      5.280635      7.094537
  H      -5.210332      2.586954      8.166922
  H      -4.851180      4.080216      7.302643
  H      -2.873585      1.868931      8.098893
  H      -2.932458      3.501407      8.810244
  C      -2.350888     -0.039251      5.268735
  N      -3.339678      0.343684      4.440269
  C      -4.046300     -0.435523      3.544571
  O      -4.591353      0.071149      2.565213
  C      -4.137990     -1.906969      3.819786
  C      -4.102614     -2.796831      2.737666
  C      -4.220804     -4.166884      2.959348
  C      -4.397802     -4.666511      4.253173
  C      -4.455518     -3.768128      5.317322
  Br     -4.724261     -4.428691      7.087572
  C      -4.324499     -2.395081      5.121785
  C      -4.800288      5.041091      4.754987
  N      -5.172315      6.214572      5.237163
  C      -6.443614      6.613371      4.869038
  O      -7.015731      6.294360      3.816774
  C      -7.139555      7.504420      5.861541
  C      -8.371079      8.075005      5.516152
  C      -9.067681      8.851621      6.438718
  C      -8.555547      9.060123      7.723307
  C      -7.330487      8.482754      8.052925
  Br     -6.620649      8.751028      9.814061
  C      -6.610993      7.716177      7.142992
  C      -5.917471      2.101269      5.716098
  N      -6.969979      2.539861      6.366344
  C      -8.212033      2.189862      5.862494
  O      -8.460675      1.163882      5.216148
  C      -9.286196      3.192763      6.182965
  C      -9.024817      4.340414      6.944865
  C     -10.035643      5.270659      7.182390
  C     -11.317267      5.073110      6.661409
  C     -11.563008      3.923049      5.907902
  Br    -13.318169      3.645376      5.186469
  C     -10.571706      2.981105      5.662025
  H      -1.990772     -1.069598      5.405673
  H      -3.986676     -2.398170      1.729559
  H      -4.182277     -4.861893      2.119424
  H      -4.499581     -5.736909      4.429586
  H      -4.408603     -1.710102      5.965072
  H      -5.554029      4.379721      4.302609
  H      -8.768082      7.883045      4.519001
  H     -10.025755      9.298337      6.167519
  H      -9.098379      9.660191      8.452997
  H      -5.653043      7.270965      7.405432
  H      -6.014807      1.575257      4.751543
  H      -8.020987      4.492242      7.337163
  H      -9.828580      6.166442      7.769724
  H     -12.111207      5.799302      6.834558
  H     -10.761307      2.087066      5.066941
  N      -2.275075      2.707934      3.225134
  N      -2.278436      3.018121      1.947793
  H      -3.109168      2.732679      1.423798
  H      -1.393425      2.901952      1.449376
75
Coordinates from ORCA-job orca E -13839.022938266820
  N      -1.833574      1.050957      5.810936
  Mo     -2.987506      2.479279      4.838423
  N      -4.664438      2.326884      6.131845
  C      -4.541840      3.036478      7.409108
  C      -3.109459      2.928285      7.886190
  N      -2.168813      3.398347      6.823506
  C      -0.805472      2.829387      7.008740
  C      -0.827348      1.301896      6.812384
  C      -2.162254      4.898364      6.739429
  C      -2.452463      5.351602      5.309084
  N      -3.556538      4.553345      4.786651
  H       0.169607      0.960421      6.487632
  H      -1.069011      0.773832      7.749105
  H      -0.163820      3.289983      6.245588
  H      -0.407046      3.095607      8.002001
  H      -2.703901      6.423156      5.295251
  H      -1.568064      5.189154      4.671015
  H      -2.953885      5.275092      7.399866
  H      -1.200799      5.285926      7.108624
  H      -5.219300      2.595569      8.155769
  H      -4.856986      4.089250      7.293672
  H      -2.884607      1.875896      8.098239
  H      -2.943058      3.508860      8.808800
  C      -2.357431     -0.034868      5.283729
  N      -3.345104      0.346649      4.454132
  C      -4.047960     -0.431660      3.555129
  O      -4.589340      0.075844      2.573306
  C      -4.141558     -1.903121      3.827596
  C      -4.101634     -2.791364      2.743943
  C      -4.221823     -4.161271      2.963291
  C      -4.405473     -4.662280      4.256217
  C      -4.466197     -3.765017      5.321526
  Br     -4.743212     -4.427712      7.090865
  C      -4.332522     -2.392059      5.128288
  C      -4.784282      5.054900      4.744610
  N      -5.151130      6.228254      5.230754
  C      -6.420313      6.633153      4.865158
  O      -6.994446      6.320452      3.812022
  C      -7.113922      7.520571      5.863546
  C      -8.341413      8.101702      5.520634
  C      -9.039855      8.868230      6.450945
  C      -8.533322      9.056130      7.740816
  C      -7.311184      8.470522      8.066884
  Br     -6.608989      8.710927      9.834946
  C      -6.589818      7.714169      7.149333
  C      -5.914253      2.103506      5.703433
  N      -6.970415      2.546821      6.344831
  C      -8.212060      2.186283      5.842977
  O      -8.455937      1.155588      5.202785
  C      -9.293100      3.180520      6.162896
  C      -9.034139      4.340138      6.906395
  C     -10.053768      5.257365      7.155810
  C     -11.342547      5.034569      6.665337
  C     -11.584214      3.876187      5.924962
  Br    -13.347514      3.566813      5.244157
  C     -10.584347      2.946597      5.667452
  H      -2.008008     -1.066758      5.433624
  H      -3.981460     -2.391445      1.736581
  H      -4.180701     -4.855110      2.122241
  H      -4.509924     -5.732742      4.431217
  H      -4.419056     -1.707996      5.972352
  H      -5.540125      4.398738      4.288635
  H      -8.735441      7.924135      4.519833
  H      -9.995427      9.322164      6.182116
  H      -9.078689      9.646397      8.477346
  H      -5.634343      7.262475      7.409361
  H      -6.006734      1.576690      4.740416
  H      -8.024100      4.511325      7.276637
  H      -9.848409      6.162782      7.730422
  H     -12.144280      5.749641      6.849839
  H     -10.770687      2.045427      5.085225
  N      -2.287779      2.698906      3.213639
  N      -2.299358      3.001392      1.935740
  H      -3.120476      2.695880      1.408508
  H      -1.411089      2.920217      1.437269
75
Coordinates from ORCA-job orca E -13839.023000189480
  N      -1.826727      1.055767      5.806775
  Mo     -2.985892      2.479267      4.831342
  N      -4.668371      2.333968      6.120036
  C      -4.551463      3.046474      7.395635
  C      -3.120778      2.937377      7.880199
  N      -2.176193      3.403441      6.819483
  C      -0.812196      2.837559      7.010592
  C      -0.829838      1.310527      6.817328
  C      -2.170174      4.902790      6.732428
  C      -2.448467      5.352511      5.299736
  N      -3.551333      4.556652      4.773306
  H       0.170652      0.969740      6.503656
  H      -1.078996      0.784941      7.753216
  H      -0.168951      3.297920      6.248258
  H      -0.417381      3.106364      8.004746
  H      -2.695911      6.424952      5.281495
  H      -1.560582      5.184361      4.667767
  H      -2.968188      5.280256      7.384529
  H      -1.212103      5.291793      7.108828
  H      -5.232497      2.608146      8.141001
  H      -4.865052      4.099252      7.276201
  H      -2.897336      1.885567      8.097024
  H      -2.958600      3.520826      8.801888
  C      -2.356292     -0.031618      5.291558
  N      -3.343481      0.347252      4.459639
  C      -4.043074     -0.432505      3.559198
  O      -4.582065      0.073137      2.576189
  C      -4.140239     -1.903544      3.834799
  C      -4.097182     -2.794488      2.753716
  C      -4.220575     -4.163995      2.975761
  C      -4.410432     -4.661692      4.268802
  C      -4.476073     -3.762012      5.331854
  Br     -4.765767     -4.420869      7.102035
  C      -4.339322     -2.389349      5.135967
  C      -4.779535      5.057922      4.736272
  N      -5.142820      6.229884      5.228618
  C      -6.411573      6.641917      4.870148
  O      -6.990217      6.339396      3.816762
  C      -7.098508      7.525481      5.876575
  C      -8.323735      8.116153      5.541272
  C      -9.015539      8.878987      6.479039
  C      -8.505039      9.053209      7.769458
  C      -7.285070      8.458131      8.087791
  Br     -6.576227      8.679040      9.855908
  C      -6.569892      7.706211      7.162358
  C      -5.915093      2.104397      5.687876
  N      -6.975198      2.548630      6.323722
  C      -8.215603      2.180803      5.823814
  O      -8.456145      1.146123      5.189961
  C      -9.300736      3.171668      6.141362
  C      -9.041165      4.341024      6.870510
  C     -10.064248      5.252884      7.124892
  C     -11.358274      5.013084      6.655739
  C     -11.600786      3.845527      5.928495
  Br    -13.371631      3.512712      5.278261
  C     -10.596660      2.922769      5.664456
  H      -2.012948     -1.063610      5.451509
  H      -3.972386     -2.397092      1.746239
  H      -4.176873     -4.859948      2.136664
  H      -4.517140     -5.731707      4.445802
  H      -4.430107     -1.703269      5.977930
  H      -5.537429      4.404989      4.278822
  H      -8.721426      7.948773      4.540323
  H      -9.969445      9.339404      6.216049
  H      -9.045675      9.639260      8.512255
  H      -5.615260      7.248599      7.416253
  H      -6.002205      1.574920      4.725946
  H      -8.028603      4.522717      7.227504
  H      -9.857184      6.166415      7.687741
  H     -12.163908      5.721951      6.846798
  H     -10.784312      2.013023      5.094566
  N      -2.289964      2.695950      3.204207
  N      -2.300499      3.002309      1.926452
  H      -3.112719      2.681324      1.394742
  H      -1.407228      2.945508      1.433492
75
Coordinates from ORCA-job orca E -13839.023064560053
  N      -1.819213      1.063049      5.800055
  Mo     -2.983644      2.482430      4.825546
  N      -4.670758      2.337862      6.109784
  C      -4.558726      3.051058      7.385100
  C      -3.129115      2.944585      7.874093
  N      -2.182589      3.409954      6.814878
  C      -0.817130      2.847763      7.009704
  C      -0.831175      1.320886      6.819053
  C      -2.177216      4.908988      6.725944
  C      -2.446171      5.355802      5.291382
  N      -3.548222      4.561191      4.762325
  H       0.172612      0.980247      6.516703
  H      -1.088267      0.797508      7.753814
  H      -0.173894      3.308875      6.247572
  H      -0.424046      3.118711      8.003860
  H      -2.690149      6.428999      5.269917
  H      -1.555669      5.182649      4.664140
  H      -2.980795      5.287084      7.370925
  H      -1.221707      5.299684      7.107631
  H      -5.240542      2.612802      8.129845
  H      -4.872480      4.103571      7.263890
  H      -2.905123      1.893484      8.093780
  H      -2.970777      3.530156      8.795054
  C      -2.354637     -0.025403      5.294636
  N      -3.342336      0.352006      4.462858
  C      -4.041993     -0.429249      3.563378
  O      -4.578180      0.074224      2.578167
  C      -4.143598     -1.899062      3.843793
  C      -4.099023     -2.793797      2.766027
  C      -4.226920     -4.162324      2.992461
  C      -4.422337     -4.654949      4.286802
  C      -4.488449     -3.751403      5.346383
  Br     -4.781511     -4.402776      7.117187
  C      -4.348036     -2.379721      5.146202
  C      -4.776329      5.063696      4.727976
  N      -5.134940      6.233895      5.227112
  C      -6.401800      6.656204      4.874390
  O      -6.983222      6.367535      3.819012
  C      -7.082452      7.533657      5.890772
  C      -8.306584      8.132633      5.565765
  C      -8.990847      8.891438      6.512501
  C      -8.473684      9.053870      7.801953
  C      -7.255194      8.449841      8.110256
  Br     -6.537300      8.651456      9.876776
  C      -6.547834      7.701821      7.175754
  C      -5.914531      2.104563      5.672380
  N      -6.979396      2.545422      6.303549
  C      -8.217212      2.171554      5.801581
  O      -8.453263      1.134626      5.170312
  C      -9.308439      3.156440      6.117899
  C      -9.052163      4.332172      6.838268
  C     -10.080376      5.237603      7.095832
  C     -11.376229      4.984567      6.639954
  C     -11.616297      3.809635      5.922229
  Br    -13.390290      3.457825      5.291714
  C     -10.606705      2.893602      5.654155
  H      -2.018336     -1.058305      5.462496
  H      -3.968842     -2.400250      1.757161
  H      -4.181851     -4.861261      2.155904
  H      -4.531494     -5.724121      4.467065
  H      -4.439213     -1.690366      5.985251
  H      -5.536921      4.414663      4.269302
  H      -8.709773      7.974710      4.565435
  H      -9.944405      9.356786      6.257265
  H      -9.008476      9.635892      8.552029
  H      -5.594177      7.238274      7.422228
  H      -5.996318      1.573944      4.710339
  H      -8.038557      4.523734      7.187074
  H      -9.874772      6.155000      7.651136
  H     -12.186487      5.687155      6.835783
  H     -10.792613      1.978210      5.092553
  N      -2.289170      2.690531      3.197037
  N      -2.296488      2.987992      1.917158
  H      -3.105261      2.664114      1.382149
  H      -1.399828      2.940592      1.431170
75
Coordinates from ORCA-job orca E -13839.023142632932
  N      -1.811764      1.073199      5.788951
  Mo     -2.980219      2.487961      4.813427
  N      -4.672914      2.343542      6.093422
  C      -4.566217      3.057211      7.368213
  C      -3.137676      2.954583      7.862019
  N      -2.189793      3.420018      6.804803
  C      -0.822658      2.861816      7.002929
  C      -0.833439      1.334637      6.816488
  C      -2.185205      4.918609      6.714684
  C      -2.447513      5.362455      5.278507
  N      -3.547660      4.566580      4.747805
  H       0.173518      0.993505      6.526529
  H      -1.099418      0.814033      7.750062
  H      -0.180137      3.323571      6.240344
  H      -0.430379      3.135602      7.996501
  H      -2.690359      6.435719      5.254830
  H      -1.554861      5.187049      4.655098
  H      -2.993143      5.297279      7.353801
  H      -1.231674      5.311212      7.099828
  H      -5.248328      2.618856      8.112297
  H      -4.880074      4.109602      7.245884
  H      -2.912400      1.904495      8.085105
  H      -2.983802      3.542847      8.781883
  C      -2.353167     -0.016348      5.293833
  N      -3.340841      0.359536      4.460323
  C      -4.041849     -0.424726      3.564000
  O      -4.572841      0.073954      2.573467
  C      -4.149329     -1.891384      3.854842
  C      -4.103002     -2.795116      2.784779
  C      -4.236638     -4.160876      3.021429
  C      -4.440775     -4.641650      4.318770
  C      -4.508466     -3.729302      5.370735
  Br     -4.820062     -4.364965      7.145939
  C      -4.360571     -2.359916      5.159897
  C      -4.776688      5.069327      4.719666
  N      -5.131060      6.235572      5.229468
  C      -6.397765      6.667673      4.888123
  O      -6.985533      6.394670      3.832333
  C      -7.068246      7.536249      5.918217
  C      -8.294631      8.139832      5.610885
  C      -8.966641      8.894421      6.570064
  C      -8.434715      9.048661      7.854572
  C      -7.214677      8.438761      8.145819
  Br     -6.476419      8.625196      9.905183
  C      -6.519792      7.694662      7.198755
  C      -5.914626      2.105361      5.653112
  N      -6.984371      2.539540      6.281184
  C      -8.218344      2.157914      5.778023
  O      -8.449167      1.116182      5.152229
  C      -9.315849      3.138894      6.087862
  C      -9.065098      4.322745      6.796823
  C     -10.100019      5.221295      7.052449
  C     -11.396710      4.952438      6.607678
  C     -11.630783      3.770635      5.901102
  Br    -13.406005      3.397682      5.285273
  C     -10.614148      2.861786      5.634116
  H      -2.025986     -1.050552      5.471475
  H      -3.967867     -2.411247      1.773827
  H      -4.191153     -4.866987      2.191082
  H      -4.556858     -5.709179      4.507140
  H      -4.453746     -1.663089      5.992597
  H      -5.540422      4.423998      4.261000
  H      -8.709225      7.989559      4.613881
  H      -9.922083      9.362295      6.327915
  H      -8.959397      9.627282      8.614324
  H      -5.564990      7.227275      7.432680
  H      -5.990555      1.572733      4.691030
  H      -8.051127      4.526644      7.138792
  H      -9.896757      6.145609      7.596449
  H     -12.212515      5.648353      6.803724
  H     -10.796346      1.940296      5.082027
  N      -2.281236      2.686878      3.185450
  N      -2.270669      2.966088      1.901763
  H      -3.069698      2.633318      1.358194
  H      -1.364309      2.923873      1.433853
75
Coordinates from ORCA-job orca E -13839.023213345907
  N      -1.807163      1.084762      5.777876
  Mo     -2.977018      2.497030      4.800356
  N      -4.672435      2.349821      6.078557
  C      -4.570483      3.063418      7.353283
  C      -3.142993      2.964290      7.850725
  N      -2.193590      3.430904      6.795815
  C      -0.825976      2.874073      6.996332
  C      -0.836168      1.347008      6.811836
  C      -2.188195      4.929403      6.705878
  C      -2.444656      5.371634      5.267598
  N      -3.543956      4.575377      4.734729
  H       0.172538      1.004965      6.530144
  H      -1.109627      0.827247      7.743423
  H      -0.183429      3.336146      6.233716
  H      -0.433961      3.148979      7.989743
  H      -2.686228      6.445049      5.241828
  H      -1.549912      5.194773      4.647741
  H      -2.999114      5.309000      7.340636
  H      -1.236152      5.322300      7.094316
  H      -5.253290      2.624021      8.096052
  H      -4.884879      4.115716      7.230483
  H      -2.916417      1.914768      8.075682
  H      -2.992822      3.554040      8.770198
  C      -2.354721     -0.005777      5.291015
  N      -3.340638      0.369800      4.454485
  C      -4.043832     -0.416530      3.560829
  O      -4.570042      0.078782      2.565716
  C      -4.161247     -1.880279      3.863622
  C      -4.116395     -2.793634      2.801606
  C      -4.260304     -4.156806      3.049818
  C      -4.471060     -4.624862      4.350453
  C      -4.535305     -3.702926      5.394016
  Br     -4.847098     -4.320048      7.171396
  C      -4.379529     -2.336336      5.172083
  C      -4.773561      5.078942      4.713158
  N      -5.125341      6.240997      5.233445
  C      -6.392949      6.678619      4.901850
  O      -6.985134      6.419060      3.845170
  C      -7.056273      7.537067      5.944510
  C      -8.286579      8.140101      5.652898
  C      -8.949391      8.889494      6.622654
  C      -8.404332      9.039452      7.902076
  C      -7.180805      8.429239      8.178288
  Br     -6.423246      8.608951      9.930123
  C      -6.495343      7.689665      7.220695
  C      -5.913175      2.106546      5.636641
  N      -6.985024      2.532800      6.263805
  C      -8.216358      2.140636      5.762866
  O      -8.441374      1.093681      5.143406
  C      -9.320566      3.116432      6.066401
  C      -9.077114      4.309562      6.762862
  C     -10.118317      5.203443      7.010928
  C     -11.413565      4.920639      6.571534
  C     -11.640464      3.728951      5.878730
  Br    -13.413789      3.336926      5.268981
  C     -10.617580      2.824283      5.619485
  H      -2.036316     -1.041234      5.477018
  H      -3.972911     -2.419421      1.787122
  H      -4.215210     -4.870486      2.225815
  H      -4.591972     -5.689722      4.547058
  H      -4.468785     -1.631286      5.998033
  H      -5.539300      4.436732      4.253470
  H      -8.710934      7.994830      4.659122
  H      -9.907509      9.357345      6.391968
  H      -8.920813      9.615262      8.669432
  H      -5.537746      7.222163      7.443407
  H      -5.985441      1.571526      4.676283
  H      -8.064677      4.524962      7.101031
  H      -9.919689      6.135367      7.543435
  H     -12.233981      5.613129      6.761572
  H     -10.794913      1.894939      5.077761
  N      -2.271695      2.685085      3.174832
  N      -2.236211      2.943899      1.887828
  H      -3.025505      2.604505      1.332911
  H      -1.319895      2.897038      1.440976
75
Coordinates from ORCA-job orca E -13839.023283481691
  N      -1.805449      1.095988      5.767791
  Mo     -2.973260      2.508667      4.786083
  N      -4.670758      2.356741      6.064032
  C      -4.573112      3.069552      7.339515
  C      -3.146652      2.973681      7.839779
  N      -2.194932      3.441818      6.787351
  C      -0.827934      2.883658      6.990484
  C      -0.839755      1.356772      6.806858
  C      -2.188261      4.940385      6.697827
  C      -2.439116      5.381959      5.257155
  N      -3.538510      4.586542      4.721190
  H       0.169984      1.012912      6.530104
  H      -1.119688      0.836976      7.736731
  H      -0.183806      3.344771      6.228223
  H      -0.436654      3.158755      7.984423
  H      -2.679258      6.455671      5.229258
  H      -1.542169      5.204177      4.640781
  H      -3.001523      5.320889      7.329102
  H      -1.237767      5.332614      7.090169
  H      -5.256962      2.627844      8.080123
  H      -4.889185      4.121477      7.217104
  H      -2.918732      1.924537      8.065658
  H      -2.999647      3.564011      8.759436
  C      -2.358509      0.005040      5.285965
  N      -3.340745      0.381258      4.445408
  C      -4.046474     -0.407217      3.555332
  O      -4.565909      0.083874      2.554111
  C      -4.172505     -1.867526      3.869189
  C      -4.127503     -2.790612      2.815683
  C      -4.281319     -4.150378      3.074899
  C      -4.503524     -4.605336      4.378031
  C      -4.568708     -3.673953      5.413185
  Br     -4.902171     -4.273586      7.194130
  C      -4.401677     -2.310578      5.180096
  C      -4.768109      5.091100      4.706484
  N      -5.118172      6.249713      5.235295
  C      -6.388555      6.687618      4.913693
  O      -6.986515      6.434971      3.858520
  C      -7.046073      7.537129      5.967266
  C      -8.283137      8.133417      5.690886
  C      -8.939048      8.877399      6.669743
  C      -8.380078      9.029138      7.942710
  C      -7.149941      8.425630      8.204028
  Br     -6.372228      8.609393      9.946603
  C      -6.471701      7.690417      7.237646
  C      -5.911638      2.108556      5.622717
  N      -6.984066      2.525563      6.253429
  C      -8.212923      2.123643      5.756263
  O      -8.431187      1.070726      5.143676
  C      -9.323652      3.093883      6.054071
  C      -9.088943      4.295515      6.738701
  C     -10.137029      5.183811      6.978068
  C     -11.430398      4.887025      6.541358
  C     -11.648155      3.686859      5.860820
  Br    -13.418151      3.276263      5.252084
  C     -10.618483      2.787364      5.610877
  H      -2.047990     -1.031669      5.478815
  H      -3.976968     -2.426972      1.799331
  H      -4.236652     -4.871800      2.257801
  H      -4.634587     -5.667646      4.583042
  H      -4.492170     -1.597427      5.999106
  H      -5.535041      4.450907      4.245890
  H      -8.717663      7.988355      4.701389
  H      -9.902211      9.341147      6.450544
  H      -8.890189      9.602735      8.716311
  H      -5.509201      7.227451      7.449096
  H      -5.981594      1.573350      4.661852
  H      -8.078126      4.522550      7.073967
  H      -9.945867      6.121063      7.502008
  H     -12.255906      5.575345      6.723714
  H     -10.788756      1.852729      5.076998
  N      -2.256906      2.686391      3.165451
  N      -2.189338      2.922400      1.876067
  H      -2.967092      2.579086      1.307965
  H      -1.263251      2.861720      1.452079
75
Coordinates from ORCA-job orca E -13839.023348322169
  N      -1.805828      1.108056      5.758590
  Mo     -2.968710      2.521923      4.769709
  N      -4.669194      2.371922      6.045290
  C      -4.575465      3.084682      7.321584
  C      -3.150821      2.987382      7.826909
  N      -2.194687      3.453937      6.778465
  C      -0.830618      2.892370      6.986077
  C      -0.846140      1.365869      6.803573
  C      -2.185303      4.952041      6.688150
  C      -2.427003      5.392018      5.244493
  N      -3.528363      4.600990      4.704082
  H       0.164175      1.018949      6.531480
  H      -1.133638      0.846461      7.731609
  H      -0.183167      3.350410      6.225058
  H      -0.441626      3.167927      7.980889
  H      -2.662598      6.466637      5.212533
  H      -1.527580      5.209929      4.633292
  H      -3.001578      5.334515      7.314203
  H      -1.236958      5.342642      7.086743
  H      -5.262786      2.642396      8.058219
  H      -4.890938      4.136762      7.199233
  H      -2.924566      1.938241      8.053767
  H      -3.006410      3.577840      8.746901
  C      -2.364970      0.016844      5.282414
  N      -3.340399      0.393740      4.434500
  C      -4.047764     -0.397443      3.547890
  O      -4.558560      0.088402      2.539717
  C      -4.186465     -1.853446      3.874924
  C      -4.139660     -2.787934      2.831449
  C      -4.307466     -4.143258      3.103749
  C      -4.546547     -4.582317      4.409581
  C      -4.612426     -3.639423      5.434260
  Br     -4.966863     -4.216912      7.217519
  C      -4.430771     -2.280522      5.188289
  C      -4.757108      5.107287      4.700953
  N      -5.103914      6.262021      5.240072
  C      -6.378192      6.697795      4.931215
  O      -6.984818      6.448878      3.880123
  C      -7.028933      7.537974      5.996274
  C      -8.275914      8.121482      5.737864
  C      -8.926025      8.857021      6.727035
  C      -8.350803      9.013643      7.991861
  C      -7.110736      8.423739      8.235061
  Br     -6.309879      8.618179      9.965963
  C      -6.438476      7.695909      7.258727
  C      -5.910232      2.115148      5.606336
  N      -6.983773      2.519799      6.241736
  C      -8.209911      2.101059      5.752615
  O      -8.417414      1.039545      5.150695
  C      -9.329171      3.063461      6.042001
  C      -9.105141      4.279637      6.703200
  C     -10.161293      5.161816      6.927584
  C     -11.452452      4.844883      6.497957
  C     -11.658922      3.630744      5.841046
  Br    -13.425276      3.192037      5.240539
  C     -10.621376      2.736425      5.607149
  H      -2.062631     -1.020783      5.483258
  H      -3.975851     -2.436617      1.812323
  H      -4.261069     -4.873759      2.294725
  H      -4.689453     -5.640868      4.624426
  H      -4.521765     -1.557641      5.998693
  H      -5.526179      4.470650      4.238925
  H      -8.722533      7.973597      4.754184
  H      -9.896706      9.312312      6.521956
  H      -8.855679      9.582710      8.772641
  H      -5.468592      7.242454      7.456197
  H      -5.977634      1.579208      4.645596
  H      -8.095229      4.524445      7.029900
  H      -9.978682      6.111625      7.433135
  H     -12.283757      5.529385      6.666365
  H     -10.783024      1.790761      5.089884
  N      -2.243614      2.690271      3.152806
  N      -2.146715      2.908039      1.862630
  H      -2.908623      2.549993      1.282473
  H      -1.210695      2.840338      1.460297
75
Coordinates from ORCA-job orca E -13839.023413080920
  N      -1.806435      1.124658      5.748652
  Mo     -2.963565      2.539710      4.750066
  N      -4.669735      2.392951      6.019318
  C      -4.583391      3.105701      7.297084
  C      -3.161994      3.006487      7.811428
  N      -2.197360      3.469794      6.768963
  C      -0.837089      2.904274      6.985510
  C      -0.856188      1.378806      6.803266
  C      -2.183517      4.967319      6.675621
  C      -2.406873      5.404077      5.227873
  N      -3.511769      4.622187      4.680082
  H       0.155234      1.029070      6.538915
  H      -1.153844      0.859978      7.728244
  H      -0.183230      3.358475      6.227685
  H      -0.453545      3.179952      7.982622
  H      -2.632168      6.480819      5.188714
  H      -1.503447      5.211300      4.625844
  H      -3.006357      5.353344      7.290830
  H      -1.239358      5.356056      7.085687
  H      -5.276860      2.662779      8.027940
  H      -4.898078      4.157782      7.173239
  H      -2.938822      1.957195      8.040625
  H      -3.022708      3.597263      8.732237
  C      -2.372846      0.033465      5.279863
  N      -3.338380      0.410522      4.421437
  C      -4.046210     -0.384530      3.538418
  O      -4.545003      0.093605      2.520814
  C      -4.201722     -1.834945      3.882902
  C      -4.154406     -2.784491      2.853169
  C      -4.340739     -4.133854      3.142826
  C      -4.599385     -4.551610      4.451653
  C      -4.666168     -3.593627      5.462378
  Br     -5.051419     -4.142310      7.249469
  C      -4.465173     -2.240689      5.199337
  C      -4.738817      5.131951      4.691426
  N      -5.079529      6.282202      5.244521
  C      -6.358990      6.717184      4.954218
  O      -6.977697      6.475836      3.908523
  C      -6.998956      7.545931      6.035244
  C      -8.257359      8.115818      5.801580
  C      -8.897496      8.840107      6.805211
  C      -8.299944      9.000015      8.059344
  C      -7.048070      8.425496      8.277086
  Br     -6.215081      8.630303      9.992084
  C      -6.386126      7.707704      7.286657
  C      -5.908163      2.124164      5.579130
  N      -6.984849      2.512369      6.216952
  C      -8.206227      2.070044      5.736591
  O      -8.397564      0.997253      5.149151
  C      -9.339535      3.016985      6.018695
  C      -9.130587      4.252975      6.646702
  C     -10.198783      5.123995      6.854922
  C     -11.487763      4.776959      6.440327
  C     -11.679406      3.542258      5.817961
  Br    -13.442237      3.060933      5.238424
  C     -10.629823      2.658278      5.601221
  H      -2.080323     -1.004966      5.490973
  H      -3.976746     -2.449750      1.831287
  H      -4.294244     -4.876380      2.344862
  H      -4.758305     -5.605111      4.679697
  H      -4.556869     -1.505077      5.998387
  H      -5.512003      4.501199      4.227799
  H      -8.720351      7.966396      4.825740
  H      -9.876485      9.286359      6.619731
  H      -8.796420      9.562196      8.850419
  H      -5.406731      7.265904      7.464033
  H      -5.970331      1.588582      4.618062
  H      -8.122635      4.521453      6.959843
  H     -10.028879      6.087956      7.336796
  H     -12.328319      5.453319      6.594197
  H     -10.779064      1.698416      5.107659
  N      -2.229414      2.693503      3.137244
  N      -2.106646      2.890107      1.846338
  H      -2.856754      2.520766      1.257912
  H      -1.163812      2.811089      1.461901
75
Coordinates from ORCA-job orca E -13839.023473133837
  N      -1.811235      1.134736      5.743062
  Mo     -2.961315      2.551075      4.737254
  N      -4.670785      2.412855      6.003666
  C      -4.586967      3.127375      7.281106
  C      -3.167518      3.024394      7.800135
  N      -2.198743      3.481198      6.759318
  C      -0.841355      2.912198      6.981604
  C      -0.864945      1.386418      6.802173
  C      -2.182382      4.977855      6.660741
  C      -2.396329      5.409922      5.211012
  N      -3.505505      4.634596      4.660242
  H       0.146377      1.032507      6.541692
  H      -1.168146      0.870655      7.727218
  H      -0.182624      3.361158      6.225080
  H      -0.461230      3.189362      7.979520
  H      -2.613396      6.488181      5.166094
  H      -1.492117      5.207815      4.613354
  H      -3.008588      5.367124      7.269279
  H      -1.240469      5.366462      7.076391
  H      -5.284365      2.686769      8.009349
  H      -4.899436      4.179490      7.154833
  H      -2.948082      1.975272      8.032567
  H      -3.029177      3.616813      8.720082
  C      -2.379484      0.044189      5.274313
  N      -3.336480      0.420815      4.408928
  C      -4.044831     -0.378449      3.529984
  O      -4.532619      0.091863      2.504041
  C      -4.215745     -1.823650      3.889616
  C      -4.166282     -2.785897      2.871999
  C      -4.369074     -4.129594      3.176190
  C      -4.646966     -4.528661      4.486910
  C      -4.716126     -3.557818      5.485218
  Br     -5.126549     -4.080992      7.273993
  C      -4.498535     -2.210580      5.208100
  C      -4.731264      5.146270      4.683316
  N      -5.064224      6.294879      5.244681
  C      -6.347889      6.730036      4.972838
  O      -6.981344      6.490625      3.936090
  C      -6.973253      7.553973      6.066322
  C      -8.244013      8.107619      5.859597
  C      -8.871260      8.824610      6.876294
  C      -8.247134      8.994840      8.116166
  C      -6.982528      8.438581      8.305880
  Br     -6.113327      8.660826     10.000650
  C      -6.333889      7.727072      7.302646
  C      -5.907391      2.133612      5.564306
  N      -6.989001      2.508512      6.202803
  C      -8.204201      2.045457      5.726086
  O      -8.377969      0.965044      5.147532
  C      -9.351255      2.977734      6.000049
  C      -9.160191      4.227537      6.605556
  C     -10.240668      5.086359      6.798201
  C     -11.524706      4.714017      6.388553
  C     -11.698436      3.466055      5.789092
  Br    -13.453888      2.950021      5.216826
  C     -10.636463      2.593888      5.588440
  H      -2.090141     -0.993959      5.489952
  H      -3.973906     -2.465403      1.847964
  H      -4.320390     -4.882209      2.387851
  H      -4.818852     -5.577329      4.725991
  H      -4.591910     -1.464251      5.996946
  H      -5.508959      4.519819      4.221023
  H      -8.727002      7.950546      4.894784
  H      -9.860300      9.257866      6.712809
  H      -8.733790      9.551561      8.917104
  H      -5.344619      7.299199      7.457926
  H      -5.965005      1.597646      4.602839
  H      -8.155716      4.515796      6.912881
  H     -10.085184      6.060690      7.264377
  H     -12.374742      5.381115      6.528513
  H     -10.771056      1.624138      5.110831
  N      -2.214025      2.702868      3.130944
  N      -2.059664      2.897973      1.843225
  H      -2.799583      2.534015      1.239119
  H      -1.109721      2.803127      1.479499
75
Coordinates from ORCA-job orca E -13839.023557671344
  N      -1.814736      1.145843      5.742396
  Mo     -2.957797      2.563774      4.730156
  N      -4.672790      2.431584      5.985495
  C      -4.594347      3.143467      7.265502
  C      -3.178286      3.037184      7.792511
  N      -2.201299      3.490346      6.757700
  C      -0.847283      2.918910      6.989004
  C      -0.873308      1.393613      6.807008
  C      -2.179144      4.986450      6.655613
  C      -2.376480      5.416102      5.204765
  N      -3.490009      4.651685      4.649563
  H       0.138183      1.038121      6.550874
  H      -1.181451      0.878061      7.730061
  H      -0.181513      3.366394      6.238187
  H      -0.473944      3.193971      7.989788
  H      -2.579936      6.496773      5.154839
  H      -1.471439      5.200463      4.613241
  H      -3.010847      5.379670      7.254196
  H      -1.240306      5.373843      7.080529
  H      -5.296884      2.702710      7.988579
  H      -4.904251      4.196168      7.139047
  H      -2.963663      1.987453      8.026276
  H      -3.043831      3.628744      8.713640
  C      -2.384213      0.056691      5.274139
  N      -3.333492      0.433519      4.400328
  C      -4.041796     -0.367997      3.523516
  O      -4.520481      0.096469      2.491398
  C      -4.226092     -1.808658      3.894772
  C      -4.175960     -2.780937      2.886842
  C      -4.392149     -4.119915      3.202672
  C      -4.684873     -4.503681      4.515086
  C      -4.753454     -3.522292      5.503263
  Br     -5.183261     -4.024764      7.294227
  C      -4.521492     -2.179675      5.214696
  C      -4.714208      5.166809      4.682524
  N      -5.039824      6.313731      5.252330
  C      -6.326122      6.750545      4.994578
  O      -6.970193      6.513653      3.964230
  C      -6.941120      7.571371      6.096757
  C      -8.221195      8.111424      5.910530
  C      -8.839703      8.821203      6.937171
  C      -8.196305      8.999112      8.166481
  C      -6.922175      8.458230      8.334654
  Br     -6.026458      8.692899     10.013930
  C      -6.282681      7.753440      7.321404
  C      -5.904597      2.139879      5.544603
  N      -6.992734      2.499973      6.181237
  C      -8.200783      2.014208      5.708909
  O      -8.357537      0.925425      5.142278
  C      -9.360499      2.933415      5.973386
  C      -9.183274      4.200228      6.545774
  C     -10.273889      5.048819      6.723579
  C     -11.555247      4.648393      6.332653
  C     -11.716225      3.382240      5.768384
  Br    -13.469311      2.825284      5.227250
  C     -10.643450      2.520741      5.581407
  H      -2.097382     -0.981459      5.494154
  H      -3.972959     -2.471822      1.861091
  H      -4.343232     -4.880622      2.422050
  H      -4.868188     -5.548658      4.763506
  H      -4.614257     -1.424584      5.995320
  H      -5.496957      4.546220      4.220836
  H      -8.718318      7.948517      4.953888
  H      -9.836451      9.242404      6.790726
  H      -8.676803      9.548886      8.975402
  H      -5.285869      7.337955      7.459318
  H      -5.955447      1.607337      4.581035
  H      -8.180557      4.509058      6.838653
  H     -10.128347      6.037129      7.164047
  H     -12.413683      5.306801      6.461373
  H     -10.767491      1.535771      5.130883
  N      -2.212297      2.705040      3.121292
  N      -2.072728      2.890063      1.830026
  H      -2.821122      2.521455      1.239030
  H      -1.127648      2.785630      1.454980
75
Coordinates from ORCA-job orca E -13839.023638428676
  N      -1.824079      1.146131      5.745651
  Mo     -2.957886      2.566602      4.730455
  N      -4.674388      2.443946      5.984065
  C      -4.594587      3.156669      7.263002
  C      -3.178831      3.045195      7.790986
  N      -2.201162      3.492083      6.754564
  C      -0.848008      2.918566      6.988272
  C      -0.877463      1.392074      6.806209
  C      -2.176109      4.987790      6.648827
  C      -2.373367      5.415459      5.199057
  N      -3.489988      4.654232      4.645568
  H       0.132056      1.034131      6.546695
  H      -1.182050      0.878713      7.731538
  H      -0.178948      3.364683      6.239927
  H      -0.476726      3.192268      7.989907
  H      -2.570822      6.497182      5.148195
  H      -1.470998      5.193983      4.605523
  H      -3.007352      5.383355      7.246187
  H      -1.236772      5.375529      7.072842
  H      -5.299323      2.720384      7.986964
  H      -4.899526      4.210684      7.133948
  H      -2.968611      1.995126      8.027495
  H      -3.041813      3.638130      8.710826
  C      -2.387963      0.058868      5.267510
  N      -3.333760      0.436487      4.391555
  C      -4.043596     -0.366326      3.516743
  O      -4.516443      0.094299      2.480347
  C      -4.238201     -1.803842      3.897375
  C      -4.191589     -2.783400      2.896691
  C      -4.415558     -4.119076      3.221595
  C      -4.712023     -4.491638      4.535809
  C      -4.777898     -3.502792      5.516695
  Br     -5.211076     -3.990346      7.310456
  C      -4.539101     -2.163351      5.219335
  C      -4.714236      5.169924      4.681073
  N      -5.033371      6.318846      5.250816
  C      -6.321475      6.758272      5.005732
  O      -6.977440      6.519086      3.983886
  C      -6.922732      7.583524      6.112836
  C      -8.211968      8.109302      5.948889
  C      -8.816563      8.820774      6.982443
  C      -8.148849      9.016403      8.196395
  C      -6.865707      8.490588      8.341825
  Br     -5.937006      8.747244      9.999669
  C      -6.240717      7.783490      7.321475
  C      -5.902945      2.144703      5.544187
  N      -6.997356      2.502051      6.173473
  C      -8.197472      2.001308      5.696610
  O      -8.340019      0.908295      5.134303
  C      -9.370359      2.906488      5.952546
  C      -9.211652      4.178841      6.518505
  C     -10.314414      5.013548      6.688267
  C     -11.588880      4.593449      6.296349
  C     -11.731926      3.321752      5.738846
  Br    -13.476202      2.738889      5.198375
  C     -10.646809      2.474276      5.558882
  H      -2.095373     -0.978429      5.484976
  H      -3.985171     -2.482311      1.869381
  H      -4.368863     -4.885577      2.446611
  H      -4.899475     -5.533928      4.791486
  H      -4.628626     -1.402122      5.994198
  H      -5.500676      4.550415      4.224390
  H      -8.726665      7.934151      5.003758
  H      -9.820639      9.228738      6.854033
  H      -8.618818      9.565816      9.011059
  H      -5.236562      7.380460      7.440957
  H      -5.949200      1.611416      4.580601
  H      -8.213748      4.501512      6.813652
  H     -10.183064      6.005559      7.124268
  H     -12.456778      5.240606      6.419956
  H     -10.755484      1.486177      5.113460
  N      -2.202412      2.716699      3.126912
  N      -2.051801      2.920641      1.838863
  H      -2.806618      2.578618      1.239711
  H      -1.107848      2.794939      1.467101
75
Coordinates from ORCA-job orca E -13839.023723234915
  N      -1.824632      1.156304      5.743387
  Mo     -2.951698      2.578605      4.724699
  N      -4.672046      2.458733      5.971695
  C      -4.598254      3.169635      7.251173
  C      -3.185388      3.057113      7.785533
  N      -2.202772      3.502064      6.753640
  C      -0.851429      2.926539      6.993642
  C      -0.881938      1.399706      6.807898
  C      -2.172326      4.997783      6.648284
  C      -2.357661      5.424540      5.196625
  N      -3.475345      4.668271      4.639487
  H       0.128614      1.040754      6.552759
  H      -1.191299      0.884743      7.731173
  H      -0.177273      3.374901      6.250913
  H      -0.485223      3.196481      7.998137
  H      -2.546376      6.507656      5.143473
  H      -1.453968      5.195948      4.607775
  H      -3.007877      5.396148      7.238025
  H      -1.235622      5.384517      7.079117
  H      -5.306302      2.733942      7.971844
  H      -4.900146      4.224464      7.121572
  H      -2.978051      2.006724      8.023894
  H      -3.051892      3.650502      8.705504
  C      -2.392681      0.070611      5.266646
  N      -3.335508      0.450392      4.387789
  C      -4.049396     -0.350994      3.514760
  O      -4.514694      0.108049      2.474079
  C      -4.257297     -1.783988      3.903384
  C      -4.213139     -2.770746      2.909747
  C      -4.449607     -4.102367      3.242658
  C      -4.756116     -4.463021      4.557940
  C      -4.818877     -3.466873      5.531516
  Br     -5.263094     -3.938345      7.326416
  C      -4.568036     -2.131352      5.226272
  C      -4.699344      5.185941      4.680174
  N      -5.013488      6.332792      5.256124
  C      -6.302782      6.774942      5.022330
  O      -6.966807      6.540569      4.004541
  C      -6.894425      7.595977      6.137522
  C      -8.191848      8.107128      5.994464
  C      -8.786500      8.814684      7.036529
  C      -8.100028      9.022470      8.237995
  C      -6.808437      8.511892      8.362597
  Br     -5.852912      8.783023     10.002496
  C      -6.193923      7.807614      7.333742
  C      -5.896405      2.145479      5.532059
  N      -6.997064      2.496701      6.155323
  C      -8.188291      1.974844      5.680996
  O      -8.315611      0.873118      5.132086
  C      -9.374603      2.867779      5.921351
  C      -9.233829      4.155211      6.458314
  C     -10.350414      4.973935      6.619117
  C     -11.620237      4.521210      6.250379
  C     -11.744838      3.235945      5.720426
  Br    -13.483242      2.609315      5.212557
  C     -10.645507      2.404851      5.547583
  H      -2.107538     -0.967934      5.488790
  H      -3.998596     -2.478436      1.881482
  H      -4.404935     -4.874639      2.473347
  H      -4.952495     -5.502197      4.819922
  H      -4.654870     -1.363806      5.995068
  H      -5.489228      4.569619      4.225514
  H      -8.720455      7.924435      5.058220
  H      -9.797740      9.209369      6.924479
  H      -8.562155      9.568244      9.059522
  H      -5.183627      7.415906      7.437177
  H      -5.935011      1.610125      4.569832
  H      -8.239716      4.501544      6.738977
  H     -10.232422      5.977496      7.031591
  H     -12.499234      5.154195      6.370483
  H     -10.739983      1.404675      5.125783
  N      -2.196544      2.718332      3.119643
  N      -2.050257      2.908060      1.828924
  H      -2.809250      2.563937      1.236174
  H      -1.107942      2.774448      1.456478
75
Coordinates from ORCA-job orca E -13839.023805403182
  N      -1.831422      1.159060      5.742736
  Mo     -2.944050      2.588488      4.722088
  N      -4.666159      2.468395      5.965830
  C      -4.595109      3.175583      7.246601
  C      -3.182733      3.061450      7.783124
  N      -2.197591      3.506044      6.753031
  C      -0.848354      2.924145      6.994004
  C      -0.884174      1.397412      6.803452
  C      -2.160077      5.002408      6.653343
  C      -2.345718      5.434606      5.201734
  N      -3.462719      4.678880      4.642593
  H       0.124408      1.035970      6.545274
  H      -1.192782      0.880400      7.725717
  H      -0.171298      3.374973      6.255102
  H      -0.482870      3.188094      8.000427
  H      -2.533513      6.517975      5.152972
  H      -1.441923      5.209125      4.612021
  H      -2.993898      5.402451      7.244427
  H      -1.221637      5.384335      7.084313
  H      -5.304414      2.739222      7.965599
  H      -4.893859      4.231785      7.119351
  H      -2.977325      2.010554      8.022062
  H      -3.049517      3.654940      8.702959
  C      -2.398492      0.076582      5.256561
  N      -3.340023      0.462438      4.377624
  C      -4.060850     -0.335593      3.506618
  O      -4.521531      0.123775      2.463577
  C      -4.282606     -1.763508      3.903885
  C      -4.247145     -2.757887      2.917364
  C      -4.496108     -4.084876      3.259509
  C      -4.807141     -4.432779      4.577235
  C      -4.860379     -3.429064      5.543444
  Br     -5.309885     -3.883100      7.341534
  C      -4.596606     -2.097998      5.228798
  C      -4.687412      5.196396      4.685716
  N      -5.001741      6.341390      5.264657
  C      -6.294139      6.779680      5.039443
  O      -6.965521      6.541173      4.027139
  C      -6.878533      7.601959      6.156965
  C      -8.188212      8.085915      6.034592
  C      -8.773325      8.799463      7.078078
  C      -8.065026      9.041679      8.259869
  C      -6.761735      8.557116      8.365017
  Br     -5.775041      8.872957      9.977675
  C      -6.157048      7.845595      7.334813
  C      -5.887799      2.143591      5.528510
  N      -6.991798      2.490428      6.148446
  C      -8.174906      1.951633      5.675034
  O      -8.289361      0.842042      5.138126
  C      -9.373828      2.833304      5.897284
  C      -9.253111      4.130226      6.416250
  C     -10.383527      4.932529      6.567253
  C     -11.645889      4.452617      6.210898
  C     -11.750226      3.157782      5.699023
  Br    -13.479028      2.493372      5.208396
  C     -10.636853      2.343277      5.533962
  H      -2.116469     -0.963297      5.477352
  H      -4.028626     -2.475108      1.887342
  H      -4.458383     -4.863337      2.496063
  H      -5.013441     -5.468548      4.846509
  H      -4.675818     -1.323727      5.991702
  H      -5.477864      4.579690      4.232869
  H      -8.732473      7.879867      5.112153
  H      -9.794165      9.172565      6.981489
  H      -8.518498      9.593514      9.082200
  H      -5.138242      7.472855      7.423234
  H      -5.921361      1.606906      4.567277
  H      -8.264922      4.498190      6.690084
  H     -10.280985      5.944792      6.962483
  H     -12.535129      5.072362      6.326509
  H     -10.715756      1.334755      5.127810
  N      -2.178488      2.729290      3.121968
  N      -2.024837      2.920224      1.831891
  H      -2.788709      2.591227      1.236654
  H      -1.084156      2.765602      1.463924
75
Coordinates from ORCA-job orca E -13839.023845417656
  N      -1.833761      1.163466      5.742134
  Mo     -2.936413      2.597620      4.717916
  N      -4.661427      2.480679      5.957362
  C      -4.594407      3.186628      7.238951
  C      -3.183996      3.068551      7.780310
  N      -2.194262      3.511700      6.753951
  C      -0.848372      2.924067      6.998021
  C      -0.888266      1.397860      6.805234
  C      -2.151551      5.008064      6.657787
  C      -2.330586      5.442749      5.204785
  N      -3.447150      4.689800      4.640505
  H       0.120379      1.033863      6.548670
  H      -1.201225      0.879558      7.726020
  H      -0.167912      3.374502      6.261787
  H      -0.485303      3.185238      8.006295
  H      -2.516627      6.526487      5.156427
  H      -1.424166      5.217181      4.619160
  H      -2.986409      5.409819      7.246181
  H      -1.213815      5.385745      7.093152
  H      -5.307538      2.750558      7.954215
  H      -4.890000      4.243707      7.112772
  H      -2.981601      2.017033      8.018826
  H      -3.052397      3.661240      8.700892
  C      -2.404077      0.082861      5.254850
  N      -3.342067      0.473140      4.373307
  C      -4.066466     -0.322055      3.502303
  O      -4.521461      0.138177      2.456736
  C      -4.300922     -1.746210      3.904691
  C      -4.271930     -2.745465      2.922785
  C      -4.533232     -4.068658      3.270571
  C      -4.849941     -4.407777      4.589142
  C      -4.897814     -3.399305      5.550646
  Br     -5.356104     -3.841014      7.349582
  C      -4.622351     -2.072065      5.230472
  C      -4.670811      5.209205      4.686338
  N      -4.984648      6.351563      5.270173
  C      -6.278670      6.787659      5.050075
  O      -6.954009      6.548715      4.040188
  C      -6.859855      7.606629      6.171343
  C      -8.177531      8.071454      6.062814
  C      -8.759041      8.784680      7.109027
  C      -8.038591      9.047091      8.278671
  C      -6.727266      8.581758      8.370242
  Br     -5.723662      8.925997      9.966404
  C      -6.126643      7.869009      7.337965
  C      -5.880924      2.145617      5.521136
  N      -6.987200      2.487999      6.139266
  C      -8.164466      1.933269      5.670655
  O      -8.266768      0.816318      5.145883
  C      -9.373689      2.803446      5.881426
  C      -9.268002      4.112149      6.374928
  C     -10.409320      4.900467      6.519294
  C     -11.667299      4.394904      6.183192
  C     -11.755749      3.089732      5.695192
  Br    -13.477420      2.390319      5.231263
  C     -10.631420      2.288956      5.536002
  H      -2.129046     -0.958217      5.478475
  H      -4.048489     -2.469478      1.892221
  H      -4.500329     -4.851099      2.511053
  H      -5.065191     -5.440381      4.862519
  H      -4.697219     -1.293473      5.989444
  H      -5.461525      4.594818      4.230753
  H      -8.730319      7.851806      5.148792
  H      -9.786162      9.143432      7.023049
  H      -8.488081      9.600809      9.102447
  H      -5.101970      7.509932      7.416133
  H      -5.910999      1.604580      4.562574
  H      -8.284139      4.500551      6.634805
  H     -10.319797      5.920789      6.895189
  H     -12.564653      5.003519      6.295496
  H     -10.697656      1.273661      5.147138
  N      -2.167125      2.735864      3.119301
  N      -2.013441      2.923792      1.828772
  H      -2.775421      2.590302      1.234069
  H      -1.072165      2.770345      1.461418
75
Coordinates from ORCA-job orca E -13839.023873387599
  N      -1.839291      1.159676      5.745092
  Mo     -2.932214      2.600400      4.721113
  N      -4.657681      2.482653      5.959703
  C      -4.590992      3.187309      7.242173
  C      -3.180350      3.067525      7.783242
  N      -2.189047      3.510134      6.756704
  C      -0.845190      2.916280      6.999203
  C      -0.890517      1.390671      6.806138
  C      -2.142863      5.006952      6.663918
  C      -2.325588      5.446295      5.211790
  N      -3.441676      4.692980      4.646082
  H       0.116251      1.023674      6.547036
  H      -1.203200      0.873016      7.727196
  H      -0.164249      3.364344      6.261837
  H      -0.480384      3.176059      8.007363
  H      -2.515871      6.529519      5.167261
  H      -1.418619      5.225891      4.625094
  H      -2.974520      5.409321      7.256530
  H      -1.202388      5.379754      7.097247
  H      -5.304598      2.749909      7.956446
  H      -4.886620      4.244472      7.118063
  H      -2.978577      2.015771      8.021079
  H      -3.048013      3.659848      8.703951
  C      -2.407907      0.081401      5.250059
  N      -3.343632      0.476756      4.368754
  C      -4.070301     -0.315912      3.497331
  O      -4.523229      0.145954      2.451741
  C      -4.310925     -1.738642      3.899765
  C      -4.287526     -2.738404      2.918103
  C      -4.556371     -4.059831      3.266585
  C      -4.875593     -4.396821      4.585519
  C      -4.917653     -3.387747      5.546601
  Br     -5.380709     -3.825790      7.345698
  C      -4.634062     -2.062398      5.225606
  C      -4.665033      5.212402      4.690765
  N      -4.981001      6.354503      5.273869
  C      -6.276992      6.785646      5.054552
  O      -6.954972      6.538720      4.048280
  C      -6.856456      7.609872      6.172306
  C      -8.180625      8.057607      6.070665
  C      -8.760327      8.778322      7.112876
  C      -8.031084      9.066355      8.270658
  C      -6.713376      8.617677      8.355482
  Br     -5.698577      8.998048      9.936232
  C      -6.114763      7.896614      7.327706
  C      -5.876596      2.144002      5.523828
  N      -6.983137      2.482137      6.143625
  C      -8.158327      1.921405      5.676060
  O      -8.254196      0.802066      5.155240
  C      -9.371732      2.786628      5.880852
  C      -9.273329      4.098911      6.365894
  C     -10.419187      4.881168      6.507031
  C     -11.674808      4.365686      6.177300
  C     -11.755681      3.057194      5.697288
  Br    -13.473260      2.342455      5.242531
  C     -10.626697      2.262558      5.540672
  H      -2.133855     -0.960336      5.470992
  H      -4.062120     -2.464184      1.887369
  H      -4.527905     -4.842862      2.507488
  H      -5.097762     -5.428007      4.859338
  H      -4.705289     -1.283056      5.984129
  H      -5.454276      4.597551      4.232873
  H      -8.739508      7.818944      5.165319
  H      -9.792534      9.124434      7.032475
  H      -8.478175      9.628027      9.090661
  H      -5.085394      7.549688      7.400656
  H      -5.906580      1.602047      4.565763
  H      -8.292107      4.496340      6.621095
  H     -10.336570      5.905717      6.875155
  H     -12.575275      4.969874      6.287880
  H     -10.687394      1.243600      5.158099
  N      -2.152904      2.745876      3.127859
  N      -1.995414      2.944162      1.839162
  H      -2.757818      2.619559      1.239965
  H      -1.054740      2.787861      1.471554
75
Coordinates from ORCA-job orca E -13839.023892153171
  N      -1.841886      1.156872      5.748979
  Mo     -2.929032      2.601298      4.723841
  N      -4.656474      2.484411      5.960008
  C      -4.590534      3.189513      7.242494
  C      -3.180539      3.067359      7.785208
  N      -2.187133      3.508952      6.759689
  C      -0.844871      2.911715      7.002465
  C      -0.893596      1.386404      6.811115
  C      -2.138872      5.005680      6.668007
  C      -2.322113      5.447282      5.216714
  N      -3.437699      4.694319      4.649414
  H       0.112438      1.017101      6.552752
  H      -1.207947      0.870399      7.732412
  H      -0.163439      3.356600      6.263812
  H      -0.479371      3.172178      8.010184
  H      -2.515275      6.530075      5.174034
  H      -1.414478      5.229201      4.630311
  H      -2.968755      5.408602      7.262541
  H      -1.196822      5.375231      7.100616
  H      -5.305864      2.752373      7.955367
  H      -4.885469      4.246900      7.118498
  H      -2.980061      2.015356      8.022470
  H      -3.048322      3.659133      8.706263
  C      -2.410521      0.080110      5.251605
  N      -3.342622      0.478637      4.367365
  C      -4.068789     -0.312185      3.493681
  O      -4.518304      0.151267      2.447265
  C      -4.315171     -1.734526      3.895053
  C      -4.295989     -2.733527      2.912540
  C      -4.570346     -4.053959      3.259981
  C      -4.890806     -4.390964      4.578573
  C      -4.929316     -3.382547      5.540536
  Br     -5.396013     -3.819840      7.338899
  C      -4.640167     -2.058293      5.220525
  C      -4.660583      5.214293      4.693217
  N      -4.977058      6.356224      5.276414
  C      -6.273731      6.785551      5.057157
  O      -6.953304      6.533643      4.053310
  C      -6.851896      7.613994      6.172339
  C      -8.179935      8.051412      6.074923
  C      -8.758206      8.777709      7.114041
  C      -8.023403      9.082055      8.264093
  C      -6.702165      8.643185      8.344658
  Br     -5.680849      9.047190      9.915495
  C      -6.104867      7.916532      7.320147
  C      -5.874723      2.143859      5.523883
  N      -6.981843      2.478561      6.144289
  C      -8.155746      1.912983      5.678325
  O      -8.247124      0.791621      5.160878
  C      -9.371976      2.773439      5.881803
  C      -9.277229      4.089646      6.356625
  C     -10.425711      4.867811      6.497031
  C     -11.680786      4.345041      6.176023
  C     -11.758093      3.032328      5.706412
  Br    -13.473868      2.306619      5.263762
  C     -10.626445      2.241489      5.550612
  H      -2.139043     -0.962214      5.472690
  H      -4.069404     -2.459479      1.882074
  H      -4.544989     -4.836510      2.500260
  H      -5.117547     -5.421268      4.851417
  H      -4.709246     -1.279312      5.979593
  H      -5.449129      4.600109      4.232964
  H      -8.742518      7.800306      5.175330
  H      -9.793145      9.116401      7.037187
  H      -8.468918      9.649193      9.081294
  H      -5.072659      7.577462      7.389632
  H      -5.904583      1.599478      4.566913
  H      -8.296877      4.494058      6.604544
  H     -10.347351      5.895107      6.857928
  H     -12.583046      4.946553      6.286076
  H     -10.684008      1.220576      5.173903
  N      -2.144196      2.751347      3.133646
  N      -1.987050      2.957209      1.845993
  H      -2.747011      2.631471      1.244448
  H      -1.045462      2.809433      1.477024
75
Coordinates from ORCA-job orca E -13839.023917089880
  N      -1.849735      1.150403      5.757517
  Mo     -2.933459      2.597879      4.732721
  N      -4.662191      2.477461      5.967402
  C      -4.597100      3.186151      7.247974
  C      -3.187822      3.064064      7.792522
  N      -2.192574      3.503558      6.767566
  C      -0.851185      2.904013      7.011172
  C      -0.902845      1.378716      6.821370
  C      -2.141723      5.000271      6.675420
  C      -2.328122      5.443366      5.225424
  N      -3.444383      4.690327      4.659777
  H       0.102686      1.007315      6.564764
  H      -1.219356      0.864460      7.742686
  H      -0.168866      3.345913      6.271670
  H      -0.485174      3.165156      8.018461
  H      -2.523301      6.525851      5.184729
  H      -1.421679      5.226479      4.636807
  H      -2.968569      5.404484      7.273190
  H      -1.197217      5.367154      7.105018
  H      -5.313218      2.750581      7.961041
  H      -4.892197      4.243178      7.121129
  H      -2.988264      2.012308      8.031335
  H      -3.056098      3.656896      8.712950
  C      -2.416918      0.075215      5.256067
  N      -3.344752      0.476216      4.368554
  C      -4.067279     -0.312028      3.489861
  O      -4.510099      0.154061      2.442116
  C      -4.310667     -1.737760      3.881976
  C      -4.290525     -2.729483      2.892146
  C      -4.561544     -4.053036      3.230320
  C      -4.878834     -4.400689      4.547037
  C      -4.918357     -3.399334      5.516391
  Br     -5.380732     -3.850926      7.312325
  C      -4.633197     -2.071986      5.205429
  C      -4.667028      5.210847      4.703296
  N      -4.981288      6.355474      5.282918
  C      -6.278252      6.785304      5.065151
  O      -6.962897      6.524601      4.067037
  C      -6.846725      7.633387      6.170830
  C      -8.175357      8.069866      6.076804
  C      -8.744241      8.815705      7.107135
  C      -7.999049      9.140980      8.244881
  C      -6.677379      8.702787      8.321815
  Br     -5.642513      9.136226      9.876167
  C      -6.089374      7.956923      7.305958
  C      -5.879835      2.134122      5.531962
  N      -6.987433      2.468021      6.152160
  C      -8.160642      1.895277      5.692941
  O      -8.249612      0.768678      5.186755
  C      -9.378309      2.753926      5.892826
  C      -9.284197      4.076702      6.347953
  C     -10.433472      4.854350      6.482663
  C     -11.689105      4.324777      6.174520
  C     -11.766051      3.005286      5.724625
  Br    -13.482384      2.270003      5.299390
  C     -10.633606      2.214715      5.574993
  H      -2.146331     -0.967525      5.475669
  H      -4.066438     -2.447250      1.863153
  H      -4.535695     -4.829861      2.464706
  H      -5.102598     -5.433542      4.812825
  H      -4.703503     -1.298791      5.970278
  H      -5.456342      4.596487      4.244810
  H      -8.745605      7.802123      5.186941
  H      -9.779710      9.153178      7.033599
  H      -8.437264      9.723337      9.055182
  H      -5.056579      7.619379      7.372109
  H      -5.909516      1.583627      4.578178
  H      -8.303500      4.486759      6.585245
  H     -10.356274      5.887042      6.828074
  H     -12.591920      4.926164      6.279631
  H     -10.690958      1.188206      5.213288
  N      -2.143314      2.754730      3.145731
  N      -1.985154      2.969959      1.859659
  H      -2.742821      2.645630      1.254043
  H      -1.042309      2.832389      1.490797
75
Coordinates from ORCA-job orca E -13839.023916842152
  N      -1.857790      1.141381      5.771326
  Mo     -2.938643      2.591355      4.746581
  N      -4.667781      2.463204      5.981213
  C      -4.603002      3.179892      7.257410
  C      -3.194130      3.060982      7.803128
  N      -2.198203      3.497187      6.777121
  C      -0.857260      2.895870      7.021673
  C      -0.912720      1.370063      6.836894
  C      -2.145101      4.994003      6.682011
  C      -2.340374      5.437367      5.233821
  N      -3.457555      4.681368      4.674193
  H       0.092194      0.995435      6.583319
  H      -1.232015      0.859923      7.759314
  H      -0.174571      3.332603      6.279616
  H      -0.489726      3.159911      8.027520
  H      -2.540226      6.519018      5.195497
  H      -1.436965      5.222970      4.639819
  H      -2.966185      5.400205      7.286272
  H      -1.196246      5.358589      7.103983
  H      -5.318795      2.747460      7.972723
  H      -4.899411      4.235812      7.124606
  H      -2.994222      2.010266      8.045898
  H      -3.062764      3.657144      8.721397
  C      -2.421300      0.067680      5.263896
  N      -3.343132      0.470657      4.371160
  C      -4.058744     -0.314258      3.484249
  O      -4.498099      0.158223      2.438383
  C      -4.302421     -1.743592      3.864494
  C      -4.285034     -2.724991      2.864391
  C      -4.554251     -4.052176      3.189746
  C      -4.866180     -4.414046      4.504071
  C      -4.903390     -3.422637      5.483778
  Br     -5.358181     -3.893405      7.276670
  C      -4.621115     -2.091657      5.185307
  C      -4.680793      5.200446      4.717770
  N      -4.992618      6.350641      5.288530
  C      -6.292172      6.776293      5.075990
  O      -6.994070      6.480302      4.099895
  C      -6.849588      7.645030      6.171710
  C      -8.187816      8.055354      6.097649
  C      -8.744858      8.822534      7.118589
  C      -7.977604      9.196041      8.226793
  C      -6.646705      8.783446      8.283482
  Br     -5.582179      9.284564      9.797477
  C      -6.070457      8.016571      7.276855
  C      -5.885340      2.116625      5.548501
  N      -6.992552      2.454332      6.167604
  C      -8.167239      1.875801      5.719821
  O      -8.257627      0.742707      5.228911
  C      -9.381822      2.741133      5.907071
  C      -9.280694      4.074221      6.327669
  C     -10.425941      4.859958      6.446376
  C     -11.685059      4.328383      6.155250
  C     -11.769449      2.998245      5.740226
  Br    -13.490617      2.260255      5.337650
  C     -10.641035      2.199418      5.607119
  H      -2.150566     -0.975237      5.481674
  H      -4.065003     -2.431740      1.837390
  H      -4.530746     -4.820827      2.415792
  H      -5.087865     -5.449846      4.760182
  H      -4.691048     -1.326562      5.958264
  H      -5.471214      4.582197      4.266873
  H      -8.773945      7.750716      5.230253
  H      -9.787833      9.138914      7.061674
  H      -8.406562      9.795193      9.029560
  H      -5.030159      7.700498      7.326309
  H      -5.916438      1.557651      4.599433
  H      -8.297322      4.485758      6.551310
  H     -10.344056      5.900964      6.764607
  H     -12.584796      4.936311      6.247147
  H     -10.704381      1.164030      5.272235
  N      -2.141054      2.759453      3.164281
  N      -1.982091      2.989175      1.880837
  H      -2.737448      2.669401      1.269563
  H      -1.037780      2.866074      1.511762
75
Coordinates from ORCA-job orca E -13839.023944556362
  N      -1.860701      1.136456      5.778227
  Mo     -2.937987      2.589817      4.754893
  N      -4.669538      2.454413      5.985741
  C      -4.608140      3.169191      7.263180
  C      -3.200302      3.051435      7.811397
  N      -2.202566      3.490161      6.788257
  C      -0.862384      2.887685      7.035004
  C      -0.918613      1.362031      6.846840
  C      -2.148635      4.987498      6.696762
  C      -2.343050      5.434534      5.249297
  N      -3.459251      4.678922      4.687028
  H       0.086836      0.986907      6.595743
  H      -1.241348      0.850229      7.767280
  H      -0.177372      3.325905      6.295908
  H      -0.497365      3.149115      8.042440
  H      -2.543004      6.516220      5.213740
  H      -1.439282      5.221970      4.655269
  H      -2.969798      5.392765      7.301704
  H      -1.199854      5.350915      7.119780
  H      -5.324565      2.734949      7.976742
  H      -4.905146      4.225047      7.131616
  H      -2.999918      2.000554      8.053292
  H      -3.071314      3.646418      8.730729
  C      -2.421376      0.064620      5.263386
  N      -3.340290      0.470590      4.368972
  C      -4.052392     -0.310207      3.475516
  O      -4.491125      0.168775      2.432228
  C      -4.300245     -1.740552      3.848772
  C      -4.279778     -2.717172      2.844015
  C      -4.552003     -4.045627      3.161651
  C      -4.870305     -4.413405      4.472794
  C      -4.910660     -3.426690      5.457045
  Br     -5.373794     -3.905769      7.245577
  C      -4.625555     -2.094524      5.166401
  C      -4.682512      5.198168      4.726912
  N      -4.994230      6.350205      5.294127
  C      -6.293225      6.776185      5.078548
  O      -6.994746      6.477983      4.102687
  C      -6.842683      7.668319      6.159305
  C      -8.178477      8.085456      6.080578
  C      -8.728133      8.875857      7.087718
  C      -7.955430      9.267056      8.185995
  C      -6.626715      8.848023      8.247084
  Br     -5.554017      9.374155      9.746742
  C      -6.058131      8.057170      7.254692
  C      -5.885847      2.105835      5.550993
  N      -6.994729      2.439518      6.169223
  C      -8.167146      1.859082      5.718966
  O      -8.253715      0.727421      5.224057
  C      -9.386500      2.715665      5.918052
  C      -9.292270      4.046079      6.348923
  C     -10.442355      4.822981      6.479875
  C     -11.699178      4.284826      6.191315
  C     -11.776591      2.957626      5.766069
  Br    -13.495046      2.211006      5.366905
  C     -10.643378      2.167668      5.620762
  H      -2.150787     -0.979036      5.478049
  H      -4.054647     -2.419177      1.819575
  H      -4.526064     -4.810476      2.384045
  H      -5.094265     -5.450172      4.722923
  H      -4.698939     -1.333129      5.942656
  H      -5.472453      4.579385      4.275989
  H      -8.768267      7.768487      5.220029
  H      -9.769408      9.197239      7.027360
  H      -8.378500      9.884807      8.977710
  H      -5.019620      7.735761      7.307584
  H      -5.914227      1.549777      4.600406
  H      -8.310621      4.462167      6.571421
  H     -10.365723      5.861837      6.806264
  H     -12.602728      4.885607      6.293017
  H     -10.701628      1.134309      5.278755
  N      -2.134188      2.765087      3.176402
  N      -1.970538      3.000618      1.894752
  H      -2.725860      2.688563      1.279787
  H      -1.025545      2.875118      1.528088
75
Coordinates from ORCA-job orca E -13839.023952596153
  N      -1.863270      1.136511      5.779261
  Mo     -2.941083      2.588916      4.755231
  N      -4.671228      2.454888      5.988125
  C      -4.608940      3.170295      7.265281
  C      -3.200508      3.053531      7.812051
  N      -2.203968      3.491218      6.787485
  C      -0.864133      2.888401      7.034508
  C      -0.920944      1.362415      6.847323
  C      -2.150090      4.988556      6.694676
  C      -2.345596      5.433578      5.246223
  N      -3.462748      4.677387      4.686327
  H       0.084534      0.986414      6.596630
  H      -1.244230      0.851193      7.768201
  H      -0.178894      3.326622      6.295549
  H      -0.499217      3.150041      8.041984
  H      -2.544156      6.515450      5.209084
  H      -1.442489      5.219566      4.651741
  H      -2.971288      5.394543      7.299197
  H      -1.201488      5.353115      7.116894
  H      -5.324658      2.736858      7.979987
  H      -4.905437      4.226273      7.133540
  H      -2.999767      2.003004      8.055132
  H      -3.070707      3.649665      8.730514
  C      -2.424692      0.064278      5.265319
  N      -3.345758      0.469741      4.372664
  C      -4.059816     -0.310807      3.480322
  O      -4.493864      0.166397      2.433796
  C      -4.299456     -1.743132      3.850257
  C      -4.265548     -2.718407      2.844461
  C      -4.531236     -4.049024      3.158361
  C      -4.856370     -4.420354      4.466609
  C      -4.909882     -3.435329      5.451849
  Br     -5.382777     -3.919851      7.236270
  C      -4.631031     -2.101049      5.165313
  C      -4.685938      5.196246      4.727756
  N      -4.997490      6.348358      5.294735
  C      -6.298639      6.770002      5.084268
  O      -7.003518      6.470413      4.111117
  C      -6.843717      7.666214      6.163578
  C      -8.181007      8.079536      6.090654
  C      -8.726489      8.874417      7.096636
  C      -7.948033      9.274456      8.187502
  C      -6.617873      8.859292      8.242999
  Br     -5.536207      9.398852      9.731130
  C      -6.053606      8.063080      7.252225
  C      -5.888082      2.106306      5.554716
  N      -6.996556      2.440601      6.173069
  C      -8.168809      1.861686      5.721230
  O      -8.255473      0.732921      5.219418
  C      -9.388033      2.719808      5.917015
  C      -9.294574      4.048759      6.354064
  C     -10.444919      4.825762      6.484131
  C     -11.700843      4.289107      6.189292
  C     -11.777129      2.963832      5.757601
  Br    -13.494476      2.219821      5.349680
  C     -10.643643      2.173855      5.612745
  H      -2.154813     -0.979545      5.480943
  H      -4.035136     -2.417643      1.822244
  H      -4.494950     -4.812644      2.380014
  H      -5.075320     -5.458772      4.713706
  H      -4.714818     -1.341305      5.942139
  H      -5.476771      4.575359      4.281142
  H      -8.775062      7.756895      5.235112
  H      -9.768950      9.193009      7.040474
  H      -8.367555      9.896547      8.977853
  H      -5.014298      7.743332      7.301470
  H      -5.916697      1.552890      4.602903
  H      -8.313483      4.463235      6.581843
  H     -10.368484      5.862757      6.815831
  H     -12.604678      4.889671      6.290825
  H     -10.700972      1.142685      5.265375
  N      -2.139445      2.761544      3.175251
  N      -1.976528      2.992401      1.892844
  H      -2.733775      2.681430      1.280264
  H      -1.032351      2.860158      1.525607
75
Coordinates from ORCA-job orca E -13839.023960080171
  N      -1.867202      1.133586      5.784917
  Mo     -2.940944      2.587953      4.759344
  N      -4.672983      2.454431      5.989921
  C      -4.612116      3.171275      7.266386
  C      -3.204551      3.054164      7.815273
  N      -2.205795      3.489437      6.791715
  C      -0.867444      2.884129      7.041558
  C      -0.926897      1.357997      6.854949
  C      -2.149273      4.986764      6.698100
  C      -2.344108      5.431477      5.249312
  N      -3.462125      4.676122      4.689923
  H       0.078398      0.979672      6.607045
  H      -1.253511      0.847989      7.775319
  H      -0.179850      3.320817      6.303849
  H      -0.503968      3.145407      8.049658
  H      -2.541033      6.513611      5.211756
  H      -1.441324      5.215962      4.654907
  H      -2.969850      5.394470      7.302356
  H      -1.200139      5.350175      7.120082
  H      -5.329134      2.739443      7.980730
  H      -4.907336      4.227419      7.132980
  H      -3.005304      2.003806      8.060243
  H      -3.075497      3.651386      8.733131
  C      -2.428550      0.062530      5.268288
  N      -3.347232      0.469905      4.374030
  C      -4.059716     -0.308186      3.478411
  O      -4.493761      0.172365      2.433337
  C      -4.299083     -1.741469      3.843953
  C      -4.263112     -2.713782      2.835317
  C      -4.527881     -4.045589      3.144936
  C      -4.854023     -4.420983      4.451735
  C      -4.909013     -3.438965      5.439893
  Br     -5.382790     -3.929388      7.222437
  C      -4.630968     -2.103575      5.157726
  C      -4.684644      5.196457      4.729357
  N      -4.994802      6.350897      5.292662
  C      -6.296167      6.772072      5.082050
  O      -7.005845      6.461780      4.115698
  C      -6.839614      7.672540      6.158634
  C      -8.179610      8.077966      6.091019
  C      -8.723008      8.877999      7.094025
  C      -7.939683      9.291468      8.176354
  C      -6.606902      8.884155      8.226611
  Br     -5.517936      9.443359      9.702023
  C      -6.044795      8.082334      7.239091
  C      -5.889356      2.105843      5.555246
  N      -6.998754      2.440398      6.171757
  C      -8.169905      1.860627      5.718606
  O      -8.256390      0.729577      5.221821
  C      -9.391070      2.715036      5.919349
  C      -9.300193      4.044069      6.356959
  C     -10.452544      4.817386      6.491630
  C     -11.707776      4.276756      6.201343
  C     -11.781381      2.951557      5.768966
  Br    -13.497942      2.202339      5.367291
  C     -10.645891      2.165241      5.619414
  H      -2.160798     -0.981911      5.483807
  H      -4.031834     -2.409746      1.814254
  H      -4.490160     -4.806831      2.364331
  H      -5.072277     -5.460358      4.695562
  H      -4.715626     -1.346367      5.936979
  H      -5.476126      4.575244      4.284418
  H      -8.777138      7.745568      5.241651
  H      -9.767636      9.190179      7.042086
  H      -8.357454      9.918007      8.964114
  H      -5.003636      7.768125      7.284584
  H      -5.916436      1.552028      4.603624
  H      -8.319462      4.461408      6.580921
  H     -10.377885      5.854511      6.823492
  H     -12.613216      4.874275      6.306603
  H     -10.701267      1.134004      5.271602
  N      -2.135435      2.761461      3.181315
  N      -1.969447      2.993083      1.899511
  H      -2.726708      2.685385      1.285254
  H      -1.025016      2.857953      1.534034
75
Coordinates from ORCA-job orca E -13839.023963076015
  N      -1.868739      1.129820      5.789226
  Mo     -2.943871      2.584957      4.765525
  N      -4.674849      2.448366      5.997877
  C      -4.613306      3.167621      7.273039
  C      -3.205198      3.052270      7.820848
  N      -2.207148      3.486234      6.795884
  C      -0.868751      2.880466      7.045333
  C      -0.929274      1.354108      6.860044
  C      -2.150577      4.983545      6.700826
  C      -2.349980      5.427741      5.252687
  N      -3.469491      4.671676      4.697283
  H       0.075860      0.974603      6.613576
  H      -1.257140      0.845475      7.780628
  H      -0.181291      3.315756      6.306723
  H      -0.504440      3.142468      8.052915
  H      -2.547380      6.509780      5.215457
  H      -1.449146      5.212010      4.655434
  H      -2.968986      5.391741      7.307657
  H      -1.199936      5.347062      7.119365
  H      -5.329321      2.736664      7.988887
  H      -4.909477      4.223307      7.137920
  H      -3.005358      2.002438      8.067439
  H      -3.075589      3.650878      8.737716
  C      -2.429713      0.059454      5.271145
  N      -3.347622      0.467894      4.376513
  C      -4.057204     -0.307689      3.476686
  O      -4.499691      0.179247      2.438195
  C      -4.296399     -1.742343      3.836757
  C      -4.263722     -2.709945      2.823490
  C      -4.526412     -4.043379      3.127904
  C      -4.847133     -4.425034      4.434194
  C      -4.898819     -3.447631      5.427143
  Br     -5.364962     -3.946862      7.209199
  C      -4.622869     -2.110706      5.150134
  C      -4.691846      5.191906      4.737352
  N      -5.000463      6.348923      5.296808
  C      -6.303107      6.767904      5.088795
  O      -7.018421      6.447728      4.129850
  C      -6.840877      7.679555      6.159007
  C      -8.182434      8.080808      6.096642
  C      -8.720235      8.891885      7.093698
  C      -7.929531      9.321009      8.164602
  C      -6.595341      8.917836      8.209518
  Br     -5.496113      9.499599      9.668537
  C      -6.038821      8.104802      7.228064
  C      -5.891329      2.098707      5.564603
  N      -7.000560      2.432474      6.181911
  C      -8.171568      1.850142      5.731702
  O      -8.257176      0.719515      5.233813
  C      -9.392231      2.706652      5.926079
  C      -9.300566      4.037210      6.358696
  C     -10.451949      4.812975      6.486573
  C     -11.707158      4.273401      6.193928
  C     -11.781605      2.946669      5.766458
  Br    -13.498182      2.199137      5.361492
  C     -10.647013      2.157810      5.623808
  H      -2.162369     -0.985324      5.485409
  H      -4.036479     -2.400976      1.802924
  H      -4.491146     -4.800897      2.343551
  H      -5.063726     -5.465698      4.674104
  H      -4.704636     -1.357395      5.933508
  H      -5.484240      4.569495      4.295869
  H      -8.785459      7.736278      5.256066
  H      -9.766152      9.200277      7.046251
  H      -8.342940      9.956310      8.947575
  H      -4.996705      7.793454      7.269697
  H      -5.918615      1.543048      4.613888
  H      -8.319574      4.453495      6.583637
  H     -10.376434      5.851244      6.814667
  H     -12.611966      4.872782      6.293490
  H     -10.703020      1.125335      5.279588
  N      -2.138615      2.762639      3.187686
  N      -1.973626      2.997491      1.906387
  H      -2.730640      2.689934      1.291528
  H      -1.029079      2.866102      1.540159
75
Coordinates from ORCA-job orca E -13839.023969043717
  N      -1.868181      1.130104      5.788803
  Mo     -2.944291      2.584510      4.764899
  N      -4.674447      2.450002      5.998571
  C      -4.611897      3.169210      7.273679
  C      -3.203374      3.053715      7.820434
  N      -2.206064      3.487103      6.794502
  C      -0.867633      2.881437      7.043527
  C      -0.928279      1.355009      6.859105
  C      -2.149801      4.984325      6.698492
  C      -2.349528      5.427373      5.249961
  N      -3.469490      4.671316      4.695308
  H       0.076753      0.975271      6.612510
  H      -1.255895      0.846917      7.780111
  H      -0.180575      3.316434      6.304349
  H      -0.502835      3.143934      8.050820
  H      -2.546320      6.509504      5.211707
  H      -1.448839      5.210842      4.652756
  H      -2.968305      5.392788      7.305018
  H      -1.199272      5.348402      7.116761
  H      -5.327500      2.738439      7.990072
  H      -4.907949      4.224916      7.138707
  H      -3.003484      2.003921      8.067290
  H      -3.072979      3.652662      8.736968
  C      -2.430160      0.059383      5.272487
  N      -3.349427      0.467363      4.378915
  C      -4.059675     -0.308493      3.479802
  O      -4.500291      0.177446      2.439999
  C      -4.295549     -1.744042      3.838624
  C      -4.255814     -2.711414      2.825395
  C      -4.515832     -4.045672      3.128501
  C      -4.841176     -4.428423      4.433313
  C      -4.900414     -3.451271      5.426067
  Br     -5.373612     -3.952018      7.205872
  C      -4.627141     -2.113519      5.150443
  C      -4.691601      5.192017      4.735030
  N      -5.000470      6.348827      5.294734
  C      -6.302905      6.767808      5.085495
  O      -7.015766      6.451282      4.123525
  C      -6.843078      7.676320      6.157117
  C      -8.183621      8.080362      6.091091
  C      -8.723994      8.887974      7.089594
  C      -7.936971      9.310673      8.165692
  C      -6.603760      8.904716      8.214355
  Br     -5.509788      9.476775      9.681042
  C      -6.044673      8.095182      7.231405
  C      -5.891327      2.101058      5.565821
  N      -7.000029      2.436504      6.183121
  C      -8.171862      1.856341      5.732193
  O      -8.259435      0.725366      5.235450
  C      -9.391462      2.714232      5.927522
  C      -9.298195      4.044261      6.361604
  C     -10.448694      4.821149      6.490768
  C     -11.704588      4.283229      6.198163
  C     -11.780595      2.957012      5.769263
  Br    -13.498090      2.211712      5.364443
  C     -10.646911      2.167051      5.625253
  H      -2.163116     -0.985317      5.487438
  H      -4.025058     -2.401687      1.805877
  H      -4.474846     -4.802984      2.344239
  H      -5.055866     -5.469722      4.672124
  H      -4.715114     -1.360545      5.933424
  H      -5.483971      4.569784      4.293187
  H      -8.783953      7.740676      5.246628
  H      -9.769128      9.198627      7.039120
  H      -8.352416      9.943185      8.949895
  H      -5.003433      7.781257      7.276226
  H      -5.919264      1.545893      4.614884
  H      -8.316636      4.459213      6.586457
  H     -10.371769      5.858994      6.819947
  H     -12.608733      4.883448      6.298802
  H     -10.704116      1.135051      5.279899
  N      -2.141052      2.759810      3.185768
  N      -1.976900      2.991760      1.903815
  H      -2.734614      2.683269      1.290353
  H      -1.032803      2.858193      1.537038
75
Coordinates from ORCA-job orca E -13839.023971510927
  N      -1.870872      1.127584      5.792034
  Mo     -2.946071      2.582856      4.768026
  N      -4.675714      2.449979      6.002725
  C      -4.612279      3.170324      7.277072
  C      -3.203517      3.054605      7.823183
  N      -2.206299      3.486027      6.796156
  C      -0.868470      2.878964      7.045234
  C      -0.931061      1.352404      6.862452
  C      -2.148844      4.983164      6.698688
  C      -2.350443      5.425291      5.250049
  N      -3.471535      4.669435      4.697278
  H       0.073545      0.971011      6.616744
  H      -1.259759      0.845836      7.783903
  H      -0.181220      3.312336      6.305271
  H      -0.502975      3.142061      8.052114
  H      -2.546687      6.507505      5.211199
  H      -1.450597      5.207927      4.651878
  H      -2.966057      5.392828      7.306158
  H      -1.197359      5.346747      7.115191
  H      -5.327709      2.740528      7.994248
  H      -4.907934      4.226025      7.141267
  H      -3.004168      2.005004      8.071319
  H      -3.072170      3.654635      8.738858
  C      -2.433913      0.057388      5.275916
  N      -3.353107      0.466466      4.382552
  C      -4.062463     -0.307933      3.481565
  O      -4.502472      0.179762      2.442319
  C      -4.294093     -1.745416      3.835385
  C      -4.247510     -2.709737      2.819549
  C      -4.503418     -4.045845      3.118008
  C      -4.831431     -4.433556      4.420694
  C      -4.897533     -3.459461      5.416011
  Br     -5.374570     -3.967117      7.192850
  C      -4.628377     -2.119898      5.145081
  C      -4.692964      5.191534      4.736017
  N      -5.000741      6.349669      5.293750
  C      -6.302793      6.769321      5.083096
  O      -7.015591      6.451450      4.121534
  C      -6.842745      7.680319      6.152738
  C      -8.182779      8.085778      6.084855
  C      -8.723064      8.895865      7.081403
  C      -7.936424      9.319725      8.157299
  C      -6.603724      8.912336      8.207848
  Br     -5.510477      9.485599      9.674556
  C      -6.044739      8.100305      7.226863
  C      -5.892832      2.100907      5.570788
  N      -7.001194      2.437019      6.188369
  C      -8.173292      1.856901      5.738001
  O      -8.261027      0.725782      5.241641
  C      -9.392900      2.714817      5.933385
  C      -9.299675      4.044711      6.367870
  C     -10.450216      4.821419      6.497625
  C     -11.706123      4.283498      6.205221
  C     -11.782095      2.957379      5.775941
  Br    -13.499589      2.211977      5.371484
  C     -10.648379      2.167554      5.631376
  H      -2.168316     -0.987632      5.491065
  H      -4.014766     -2.396275      1.801627
  H      -4.457074     -4.800728      2.331708
  H      -5.042959     -5.476326      4.655889
  H      -4.721777     -1.369585      5.929993
  H      -5.485907      4.569510      4.294880
  H      -8.782773      7.745281      5.240480
  H      -9.767799      9.207625      7.029431
  H      -8.351742      9.954271      8.939936
  H      -5.003948      7.785108      7.273268
  H      -5.921199      1.544969      4.620355
  H      -8.318074      4.459604      6.592602
  H     -10.373245      5.859161      6.827175
  H     -12.610315      4.883566      6.306357
  H     -10.705567      1.135609      5.285824
  N      -2.142947      2.757531      3.188710
  N      -1.978783      2.988680      1.906594
  H      -2.737173      2.681080      1.293549
  H      -1.035071      2.853186      1.539487
75
Coordinates from ORCA-job orca E -13839.023973550715
  N      -1.874518      1.123651      5.797186
  Mo     -2.949468      2.579289      4.772648
  N      -4.677485      2.449207      6.010118
  C      -4.612200      3.172938      7.282295
  C      -3.202766      3.057864      7.826802
  N      -2.206441      3.485312      6.796936
  C      -0.869200      2.876651      7.045842
  C      -0.934551      1.349684      6.867254
  C      -2.147696      4.982255      6.695607
  C      -2.354646      5.421682      5.246753
  N      -3.477611      4.664816      4.698943
  H       0.069398      0.965691      6.623014
  H      -1.264511      0.846393      7.790035
  H      -0.182274      3.306847      6.303717
  H      -0.501985      3.141826      8.051544
  H      -2.551072      6.503816      5.206499
  H      -1.456746      5.203427      4.645974
  H      -2.962067      5.394050      7.305461
  H      -1.194207      5.345731      7.107553
  H      -5.326891      2.745403      8.001581
  H      -4.907532      4.228399      7.143999
  H      -3.003837      2.008946      8.078112
  H      -3.069512      3.660775      8.740283
  C      -2.439164      0.053793      5.282400
  N      -3.358730      0.463889      4.389478
  C      -4.065634     -0.308710      3.485200
  O      -4.507802      0.182312      2.448443
  C      -4.290092     -1.749201      3.831394
  C      -4.233008     -2.708811      2.811672
  C      -4.481557     -4.047836      3.103299
  C      -4.812580     -4.443270      4.402915
  C      -4.889205     -3.473887      5.402065
  Br     -5.370507     -3.992310      7.174657
  C      -4.627458     -2.131440      5.138025
  C      -4.698391      5.188034      4.737482
  N      -5.005056      6.347821      5.292654
  C      -6.307700      6.766290      5.082729
  O      -7.021224      6.446766      4.122272
  C      -6.846362      7.680478      6.150344
  C      -8.186232      8.086517      6.082204
  C      -8.725510      8.899426      7.077008
  C      -7.938051      9.325451      8.151420
  C      -6.605613      8.917263      8.202396
  Br     -5.511619      9.492803      9.667585
  C      -6.047588      8.102554      7.223033
  C      -5.895209      2.100072      5.580088
  N      -7.002734      2.439683      6.197338
  C      -8.175991      1.860814      5.748296
  O      -8.266234      0.727590      5.257203
  C      -9.393826      2.721957      5.940468
  C      -9.297750      4.053368      6.369581
  C     -10.446613      4.833031      6.496300
  C     -11.703685      4.296638      6.206296
  C     -11.782510      2.968924      5.782381
  Br    -13.501559      2.225521      5.381115
  C     -10.650507      2.176099      5.640840
  H      -2.175640     -0.991540      5.498457
  H      -3.998016     -2.389611      1.796039
  H      -4.426978     -4.798978      2.313953
  H      -5.018388     -5.488367      4.632807
  H      -4.729088     -1.385273      5.925891
  H      -5.492302      4.565018      4.299446
  H      -8.786920      7.744153      5.239084
  H      -9.770095      9.211649      7.024743
  H      -8.352499      9.962268      8.932680
  H      -5.007032      7.786618      7.269881
  H      -5.924807      1.542122      4.630922
  H      -8.315174      4.467015      6.592359
  H     -10.367298      5.872001      6.821500
  H     -12.606595      4.899010      6.305122
  H     -10.709892      1.142866      5.299473
  N      -2.147426      2.752428      3.192522
  N      -1.984004      2.981353      1.909872
  H      -2.743321      2.673574      1.298052
  H      -1.040891      2.843641      1.542022
75
Coordinates from ORCA-job orca E -13839.023974803025
  N      -1.876546      1.122062      5.799638
  Mo     -2.950524      2.578380      4.774774
  N      -4.678108      2.449639      6.013031
  C      -4.612177      3.174820      7.284261
  C      -3.202588      3.059758      7.828370
  N      -2.206335      3.485219      6.797474
  C      -0.869504      2.875472      7.046430
  C      -0.936443      1.348349      6.869546
  C      -2.146319      4.982090      6.694602
  C      -2.355424      5.420696      5.245786
  N      -3.479155      4.663682      4.699707
  H       0.067122      0.963068      6.625853
  H      -1.266981      0.846443      7.792846
  H      -0.182537      3.304142      6.303469
  H      -0.501514      3.141360      8.051650
  H      -2.551888      6.502814      5.205301
  H      -1.458348      5.202213      4.643859
  H      -2.959139      5.395136      7.305677
  H      -1.191703      5.344956      7.104460
  H      -5.326713      2.748342      8.004337
  H      -4.907176      4.230233      7.144853
  H      -3.004160      2.011098      8.081118
  H      -3.068498      3.663925      8.740887
  C      -2.441958      0.052606      5.285033
  N      -3.361347      0.463542      4.392100
  C      -4.066769     -0.308137      3.485930
  O      -4.509741      0.184530      2.450320
  C      -4.289460     -1.749664      3.829150
  C      -4.228677     -2.707513      2.808021
  C      -4.475254     -4.047473      3.097064
  C      -4.807945     -4.445626      4.395436
  C      -4.888234     -3.477963      5.395962
  Br     -5.371705     -4.000094      7.166865
  C      -4.628541     -2.134578      5.134520
  C      -4.699513      5.187947      4.737764
  N      -5.005048      6.348753      5.291429
  C      -6.306778      6.769224      5.079841
  O      -7.019860      6.449666      4.119086
  C      -6.845557      7.683946      6.146939
  C      -8.184174      8.093611      6.076038
  C      -8.723570      8.907147      7.070260
  C      -7.937542      9.329959      8.146989
  C      -6.606337      8.918091      8.200755
  Br     -5.514363      9.489053      9.669236
  C      -6.048174      8.102948      7.221850
  C      -5.895978      2.100137      5.583725
  N      -7.003290      2.439945      6.201333
  C      -8.176546      1.860069      5.753502
  O      -8.266210      0.726933      5.262096
  C      -9.394661      2.720882      5.945154
  C      -9.299140      4.052294      6.374242
  C     -10.448308      4.831566      6.500632
  C     -11.705098      4.294805      6.210203
  C     -11.783401      2.967045      5.786309
  Br    -13.502093      2.223054      5.384468
  C     -10.651106      2.174591      5.645179
  H      -2.179507     -0.992927      5.501360
  H      -3.992375     -2.386355      1.793293
  H      -4.417802     -4.797249      2.306619
  H      -5.012200     -5.491482      4.623309
  H      -4.733057     -1.389877      5.923410
  H      -5.493932      4.565292      4.300157
  H      -8.783817      7.753590      5.231226
  H      -9.767153      9.222291      7.015746
  H      -8.352084      9.967128      8.927891
  H      -5.008498      7.784445      7.270698
  H      -5.925926      1.540711      4.635442
  H      -8.316806      4.466300      6.597436
  H     -10.369445      5.870585      6.825790
  H     -12.608214      4.896914      6.308741
  H     -10.710075      1.141231      5.304005
  N      -2.148203      2.750618      3.194689
  N      -1.984413      2.978748      1.911912
  H      -2.743945      2.671173      1.300203
  H      -1.041397      2.839902      1.544280
