67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670636-GCXv/orca E -13891.423116988704
  N      -4.170265     -4.758843      2.006667
  C      -4.284530     -5.986465      1.269352
  C      -2.885066     -6.685433      1.256488
  N      -2.431502     -7.076221      2.545745
  C      -3.194790     -8.048497      3.259653
  C      -3.880240     -7.434065      4.502545
  N      -4.527919     -6.188646      4.147628
  Mo     -4.141164     -4.087918      3.885370
  N      -2.381461     -4.772200      4.305766
  C      -1.184549     -5.125112      3.575111
  C      -1.203508     -6.613263      3.109092
  H      -0.293303     -4.963063      4.184727
  H      -1.125192     -4.461460      2.709785
  H      -0.965972     -7.249004      3.963876
  H      -0.395626     -6.706299      2.373986
  H      -4.614257     -8.135551      4.899333
  H      -3.131501     -7.262197      5.284508
  H      -3.953850     -8.466482      2.597456
  H      -2.551157     -8.864005      3.607491
  H      -4.575079     -5.794860      0.234732
  H      -5.043104     -6.627205      1.724314
  H      -2.159084     -6.008044      0.802093
  H      -2.992680     -7.568129      0.612747
  C      -3.605072     -3.695005      1.380601
  C      -3.604786     -3.332992      0.027117
  C      -2.991727     -2.145757     -0.320970
  C      -2.356982     -1.379544      0.652146
  C      -2.371331     -1.804760      1.977454
  C      -1.564161     -1.175189      3.034107
  O      -1.176537     -1.824935      4.007798
  C      -1.253057      0.264370      2.918150
  O      -1.384132      1.034122      2.014416
  Br     -0.551677      0.909307      4.648960
  N      -3.019098     -2.941320      2.328029
  C      -5.865670     -6.072031      4.207156
  C      -6.903899     -6.984164      4.443014
  C      -8.199350     -6.521260      4.326059
  C      -8.445718     -5.198117      3.967131
  C      -7.374079     -4.336268      3.771796
  C      -7.596260     -2.934846      3.360895
  O      -8.709858     -2.441142      3.188668
  C      -6.377694     -2.189759      3.187253
  O      -5.213616     -2.619092      3.390731
  Br     -6.563901     -0.354151      2.673271
  N      -6.111106     -4.774954      3.931154
  C      -2.515390     -5.030571      5.629266
  C      -1.616798     -5.546882      6.569596
  C      -2.093528     -5.818254      7.838082
  C      -3.434801     -5.600122      8.131932
  C      -4.277464     -5.042743      7.172925
  C      -5.697328     -4.844552      7.535675
  O      -6.234651     -5.489305      8.431308
  C      -6.435097     -3.803521      6.802908
  O      -6.000802     -2.975416      6.034564
  Br     -8.327510     -3.807823      7.259849
  N      -3.809978     -4.739034      5.942986
  H      -4.096664     -3.941061     -0.713100
  H      -2.986476     -1.818150     -1.348529
  H      -1.831110     -0.479036      0.384410
  H      -6.705657     -8.012464      4.691659
  H      -9.027450     -7.191387      4.494440
  H      -9.444402     -4.816455      3.832075
  H      -0.590437     -5.729977      6.299996
  H      -1.435778     -6.224367      8.589885
  H      -3.853357     -5.845807      9.094361
  N      -3.232213     -2.491855      4.963929
  H      -2.797367     -1.728292      5.479915
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670636-GCXv/orca E -13891.445419546832
  N      -4.155190     -4.760911      1.969145
  C      -4.258955     -5.999916      1.238920
  C      -2.867652     -6.713492      1.234551
  N      -2.413396     -7.096568      2.536586
  C      -3.182971     -8.067238      3.260027
  C      -3.890755     -7.445490      4.486796
  N      -4.548678     -6.208573      4.126308
  Mo     -4.148572     -4.087793      3.871834
  N      -2.369903     -4.782587      4.314547
  C      -1.172654     -5.134432      3.580269
  C      -1.181872     -6.621776      3.105679
  H      -0.278052     -4.968028      4.195662
  H      -1.110968     -4.465819      2.714870
  H      -0.943129     -7.259404      3.966254
  H      -0.360057     -6.714620      2.373296
  H      -4.627958     -8.153333      4.886109
  H      -3.148503     -7.264041      5.277993
  H      -3.937763     -8.496999      2.590771
  H      -2.537393     -8.886678      3.622308
  H      -4.547236     -5.812434      0.195850
  H      -5.023183     -6.638506      1.693523
  H      -2.134939     -6.038350      0.775656
  H      -2.975575     -7.603756      0.584987
  C      -3.585018     -3.696366      1.349919
  C      -3.571009     -3.337216     -0.008804
  C      -2.954510     -2.146081     -0.353532
  C      -2.331385     -1.369878      0.627044
  C      -2.355762     -1.790481      1.958086
  C      -1.560003     -1.144350      3.017366
  O      -1.187891     -1.793805      4.000251
  C      -1.256902      0.314956      2.892983
  O      -1.382660      1.058268      1.960940
  Br     -0.562489      1.025637      4.617485
  N      -3.005098     -2.933669      2.304487
  C      -5.884717     -6.089457      4.170802
  C      -6.931241     -7.002709      4.394983
  C      -8.230646     -6.532709      4.259315
  C      -8.476155     -5.204510      3.897644
  C      -7.400384     -4.337087      3.716961
  C      -7.625932     -2.930518      3.305798
  O      -8.752953     -2.453445      3.122053
  C      -6.403209     -2.167751      3.146884
  O      -5.237636     -2.594517      3.362942
  Br     -6.584483     -0.333241      2.627459
  N      -6.135408     -4.783983      3.893377
  C      -2.522570     -5.038319      5.636330
  C      -1.617964     -5.563697      6.568056
  C      -2.088085     -5.848906      7.839996
  C      -3.426868     -5.628242      8.147611
  C      -4.285249     -5.049096      7.205105
  C      -5.688173     -4.845017      7.655929
  O      -6.167945     -5.538868      8.551071
  C      -6.463977     -3.704524      7.080726
  O      -6.048243     -2.807991      6.394721
  Br     -8.328932     -3.696038      7.680655
  N      -3.827171     -4.742324      5.959790
  H      -4.057101     -3.954532     -0.757717
  H      -2.938721     -1.819681     -1.390526
  H      -1.802611     -0.462045      0.360973
  H      -6.734831     -8.039495      4.647006
  H      -9.067844     -7.208368      4.418253
  H      -9.480102     -4.819951      3.750512
  H      -0.584879     -5.744335      6.287779
  H      -1.419567     -6.265108      8.589545
  H      -3.836367     -5.876356      9.121882
  N      -3.285811     -2.509458      4.968140
  H      -2.865909     -1.751516      5.509309
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670636-GCXv/orca E -13891.462635010570
  N      -4.146290     -4.753021      1.943346
  C      -4.252242     -6.003783      1.225219
  C      -2.874872     -6.738124      1.218433
  N      -2.406281     -7.116328      2.528190
  C      -3.177643     -8.082256      3.270045
  C      -3.891086     -7.454182      4.489121
  N      -4.562263     -6.226673      4.133326
  Mo     -4.138707     -4.081423      3.882634
  N      -2.327262     -4.800535      4.332706
  C      -1.144650     -5.153917      3.576929
  C      -1.161261     -6.637426      3.088479
  H      -0.237618     -4.989911      4.185283
  H      -1.089684     -4.477622      2.713594
  H      -0.913896     -7.281203      3.948747
  H      -0.337514     -6.734073      2.348468
  H      -4.626795     -8.166970      4.900559
  H      -3.144878     -7.265434      5.279040
  H      -3.936287     -8.521186      2.602249
  H      -2.528708     -8.906583      3.637034
  H      -4.547765     -5.820905      0.176917
  H      -5.020425     -6.635219      1.688246
  H      -2.136062     -6.070746      0.747255
  H      -2.993691     -7.634590      0.566254
  C      -3.574480     -3.687994      1.330754
  C      -3.558909     -3.329851     -0.033354
  C      -2.937899     -2.136037     -0.375717
  C      -2.316692     -1.353021      0.609912
  C      -2.342395     -1.772012      1.946231
  C      -1.556352     -1.116315      3.012089
  O      -1.201926     -1.768123      4.000102
  C      -1.256253      0.364525      2.891360
  O      -1.377246      1.086670      1.938336
  Br     -0.575032      1.118896      4.615592
  N      -2.989050     -2.920546      2.288000
  C      -5.893168     -6.096222      4.183097
  C      -6.950882     -7.003955      4.411489
  C      -8.252831     -6.517077      4.282966
  C      -8.498001     -5.182331      3.926802
  C      -7.417203     -4.314667      3.741441
  C      -7.650077     -2.903018      3.335034
  O      -8.794284     -2.445151      3.161208
  C      -6.427656     -2.121439      3.165141
  O      -5.257791     -2.543978      3.373641
  Br     -6.615081     -0.289625      2.641671
  N      -6.150561     -4.778329      3.911585
  C      -2.495422     -5.048169      5.654074
  C      -1.594296     -5.574403      6.593453
  C      -2.072871     -5.855841      7.872067
  C      -3.414699     -5.630047      8.179554
  C      -4.272580     -5.052896      7.224487
  C      -5.686011     -4.853022      7.655808
  O      -6.169695     -5.541227      8.552486
  C      -6.490125     -3.720641      7.022791
  O      -6.062429     -2.861681      6.312813
  Br     -8.393442     -3.740451      7.538932
  N      -3.807466     -4.747128      5.985745
  H      -4.047512     -3.952677     -0.786253
  H      -2.919380     -1.808144     -1.419687
  H      -1.787028     -0.438817      0.344683
  H      -6.758617     -8.049272      4.661336
  H      -9.098608     -7.193044      4.446294
  H      -9.506455     -4.789771      3.787045
  H      -0.554142     -5.759045      6.314613
  H      -1.402279     -6.273085      8.629720
  H      -3.830247     -5.875789      9.158427
  N      -3.315994     -2.545920      4.977356
  H      -2.900821     -1.804745      5.546339
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670636-GCXv/orca E -13891.476889146939
  N      -4.134133     -4.745831      1.912306
  C      -4.238926     -6.004554      1.209332
  C      -2.875519     -6.754795      1.210454
  N      -2.401701     -7.129876      2.522078
  C      -3.173892     -8.089037      3.274863
  C      -3.892679     -7.461188      4.488179
  N      -4.574475     -6.243618      4.135582
  Mo     -4.131020     -4.075965      3.887247
  N      -2.291536     -4.819850      4.349445
  C      -1.126618     -5.175503      3.576229
  C      -1.151667     -6.652118      3.074851
  H      -0.210821     -5.017600      4.174576
  H      -1.077665     -4.491707      2.718132
  H      -0.899893     -7.303043      3.929132
  H      -0.331553     -6.751239      2.331835
  H      -4.621416     -8.179163      4.906512
  H      -3.146339     -7.266557      5.276510
  H      -3.929861     -8.533897      2.606820
  H      -2.525492     -8.912709      3.643457
  H      -4.534638     -5.830090      0.158609
  H      -5.012505     -6.626412      1.676498
  H      -2.128404     -6.099664      0.733891
  H      -3.000790     -7.652302      0.561901
  C      -3.560302     -3.681518      1.307727
  C      -3.537920     -3.326998     -0.059368
  C      -2.916336     -2.131554     -0.395725
  C      -2.308271     -1.341695      0.595696
  C      -2.342482     -1.760913      1.933082
  C      -1.583701     -1.101945      3.019028
  O      -1.251582     -1.749052      4.012803
  C      -1.293321      0.392500      2.917082
  O      -1.393968      1.105568      1.957821
  Br     -0.653738      1.144624      4.657880
  N      -2.978712     -2.911924      2.266015
  C      -5.898982     -6.104422      4.187508
  C      -6.964134     -7.006971      4.418155
  C      -8.263307     -6.512309      4.292329
  C      -8.507887     -5.177789      3.939017
  C      -7.425545     -4.310165      3.751800
  C      -7.669194     -2.901022      3.345529
  O      -8.822893     -2.465243      3.175556
  C      -6.458599     -2.097234      3.164403
  O      -5.285649     -2.498665      3.367981
  Br     -6.677556     -0.274591      2.625941
  N      -6.161564     -4.780351      3.919648
  C      -2.472909     -5.060367      5.666073
  C      -1.579503     -5.590986      6.612441
  C      -2.066414     -5.872274      7.890678
  C      -3.407589     -5.639854      8.194754
  C      -4.255239     -5.056184      7.230434
  C      -5.671790     -4.842507      7.640954
  O      -6.184392     -5.528266      8.514948
  C      -6.449841     -3.657862      7.019372
  O      -5.975652     -2.784933      6.368339
  Br     -8.367132     -3.655276      7.505198
  N      -3.786289     -4.752966      6.001982
  H      -4.020303     -3.953132     -0.812844
  H      -2.890528     -1.803684     -1.439196
  H      -1.783782     -0.423658      0.335971
  H      -6.775229     -8.052817      4.666351
  H      -9.110074     -7.186212      4.457315
  H      -9.515048     -4.782700      3.802466
  H      -0.539263     -5.780037      6.338398
  H      -1.400589     -6.292175      8.650462
  H      -3.829053     -5.880647      9.171547
  N      -3.365970     -2.594993      4.960063
  H      -2.955991     -1.877608      5.557476
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670636-GCXv/orca E -13891.490964320914
  N      -4.121907     -4.733306      1.886899
  C      -4.227610     -5.997304      1.197754
  C      -2.876295     -6.762651      1.210711
  N      -2.402761     -7.137843      2.521864
  C      -3.177727     -8.089321      3.280870
  C      -3.898086     -7.462974      4.492653
  N      -4.582955     -6.249989      4.142096
  Mo     -4.121592     -4.062999      3.892580
  N      -2.261419     -4.834386      4.367602
  C      -1.112846     -5.196397      3.580491
  C      -1.149695     -6.666647      3.068585
  H      -0.189148     -5.048342      4.168922
  H      -1.066554     -4.506679      2.726968
  H      -0.896497     -7.324755      3.916415
  H      -0.334347     -6.769310      2.323095
  H      -4.620866     -8.184972      4.914242
  H      -3.151373     -7.267295      5.279472
  H      -3.931694     -8.535453      2.612072
  H      -2.532396     -8.913353      3.649274
  H      -4.519943     -5.832115      0.144672
  H      -5.007961     -6.609059      1.666778
  H      -2.119225     -6.121080      0.732111
  H      -3.008057     -7.660200      0.566878
  C      -3.544874     -3.669513      1.288685
  C      -3.517073     -3.318644     -0.080209
  C      -2.896377     -2.122379     -0.412388
  C      -2.298240     -1.328152      0.581325
  C      -2.337908     -1.750244      1.917311
  C      -1.597080     -1.093565      3.018835
  O      -1.271860     -1.735404      4.012208
  C      -1.315042      0.409329      2.929668
  O      -1.405973      1.116621      1.969798
  Br     -0.703677      1.150577      4.680662
  N      -2.966208     -2.900321      2.244573
  C      -5.901619     -6.100653      4.196153
  C      -6.972352     -6.998385      4.429889
  C      -8.267265     -6.501243      4.308044
  C      -8.511229     -5.168947      3.955523
  C      -7.428510     -4.302339      3.764464
  C      -7.684901     -2.899372      3.351935
  O      -8.843720     -2.481376      3.183375
  C      -6.488700     -2.076752      3.153990
  O      -5.312920     -2.448279      3.353124
  Br     -6.753401     -0.266265      2.591193
  N      -6.166728     -4.773038      3.930028
  C      -2.452285     -5.066859      5.677616
  C      -1.566293     -5.601606      6.630709
  C      -2.057707     -5.881464      7.905933
  C      -3.397902     -5.644861      8.207052
  C      -4.235170     -5.056964      7.236553
  C      -5.655391     -4.842492      7.633594
  O      -6.187128     -5.531885      8.483772
  C      -6.430944     -3.631432      7.022532
  O      -5.944355     -2.740199      6.409957
  Br     -8.359201     -3.669015      7.468640
  N      -3.764192     -4.753190      6.015810
  H      -3.994707     -3.946822     -0.832593
  H      -2.865602     -1.794421     -1.454109
  H      -1.777995     -0.408018      0.325296
  H      -6.785249     -8.043152      4.677433
  H      -9.113089     -7.173291      4.475768
  H      -9.516598     -4.773056      3.820933
  H      -0.527349     -5.795880      6.361173
  H      -1.396215     -6.304101      8.665632
  H      -3.824091     -5.884187      9.180577
  N      -3.417040     -2.648199      4.920924
  H      -3.004656     -1.961654      5.547142
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670636-GCXv/orca E -13891.502938805639
  N      -4.109741     -4.718595      1.868565
  C      -4.216000     -5.984869      1.188160
  C      -2.874288     -6.764148      1.215079
  N      -2.406753     -7.143790      2.524956
  C      -3.186997     -8.088832      3.284691
  C      -3.907471     -7.466308      4.498633
  N      -4.588666     -6.252926      4.149943
  Mo     -4.113805     -4.048595      3.899691
  N      -2.240316     -4.847740      4.387315
  C      -1.103806     -5.218382      3.590489
  C      -1.152139     -6.682757      3.069457
  H      -0.173993     -5.081999      4.171153
  H      -1.056545     -4.523766      2.741079
  H      -0.900651     -7.348289      3.911068
  H      -0.340025     -6.788326      2.323018
  H      -4.625974     -8.192219      4.919004
  H      -3.160719     -7.273894      5.285335
  H      -3.939485     -8.531773      2.613452
  H      -2.546819     -8.915278      3.651558
  H      -4.501518     -5.827773      0.132408
  H      -5.003775     -6.588189      1.655391
  H      -2.106302     -6.135066      0.738712
  H      -3.011892     -7.660188      0.573824
  C      -3.528691     -3.654004      1.275764
  C      -3.495951     -3.304691     -0.094276
  C      -2.877761     -2.108173     -0.424667
  C      -2.287535     -1.310207      0.568919
  C      -2.330512     -1.735992      1.902591
  C      -1.597894     -1.077577      3.012660
  O      -1.263567     -1.707473      4.003807
  C      -1.328259      0.432486      2.925107
  O      -1.422151      1.133989      1.965627
  Br     -0.728212      1.166291      4.676035
  N      -2.952806     -2.885141      2.227441
  C      -5.902855     -6.094145      4.204713
  C      -6.976691     -6.990300      4.439430
  C      -8.268171     -6.496586      4.321444
  C      -8.513181     -5.166303      3.969303
  C      -7.431918     -4.299548      3.775144
  C      -7.703507     -2.904538      3.352065
  O      -8.865460     -2.500799      3.180866
  C      -6.522371     -2.064862      3.136081
  O      -5.342772     -2.400105      3.332513
  Br     -6.843202     -0.269051      2.540746
  N      -6.169695     -4.764512      3.939686
  C      -2.437085     -5.074767      5.690016
  C      -1.557177     -5.615845      6.649121
  C      -2.051086     -5.896121      7.919025
  C      -3.391583     -5.655541      8.218101
  C      -4.217603     -5.062470      7.244705
  C      -5.640813     -4.845368      7.631382
  O      -6.191221     -5.538862      8.460599
  C      -6.406917     -3.611714      7.035515
  O      -5.911662     -2.696924      6.463183
  Br     -8.338429     -3.676066      7.459226
  N      -3.745413     -4.755387      6.029292
  H      -3.969566     -3.934326     -0.845497
  H      -2.844010     -1.780632     -1.464717
  H      -1.771350     -0.388978      0.314131
  H      -6.788317     -8.033485      4.685955
  H      -9.111445     -7.168815      4.490858
  H      -9.517453     -4.771935      3.835020
  H      -0.519807     -5.815334      6.383442
  H      -1.393448     -6.322925      8.677310
  H      -3.821722     -5.895346      9.188083
  N      -3.471557     -2.701297      4.873831
  H      -3.051261     -2.050441      5.528974
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670636-GCXv/orca E -13891.510095639032
  N      -4.096207     -4.699265      1.860221
  C      -4.203248     -5.964886      1.181486
  C      -2.871353     -6.759712      1.221888
  N      -2.415246     -7.149528      2.530428
  C      -3.204220     -8.090296      3.284364
  C      -3.924729     -7.475215      4.502806
  N      -4.597099     -6.256905      4.159988
  Mo     -4.108031     -4.034416      3.915706
  N      -2.228221     -4.863380      4.414459
  C      -1.101266     -5.243847      3.609559
  C      -1.159471     -6.701645      3.077456
  H      -0.165687     -5.120429      4.183623
  H      -1.050978     -4.542832      2.765200
  H      -0.911978     -7.377479      3.911548
  H      -0.347688     -6.807378      2.331769
  H      -4.639781     -8.206865      4.917808
  H      -3.177885     -7.290281      5.291054
  H      -3.955260     -8.525437      2.607280
  H      -2.571979     -8.923055      3.647980
  H      -4.478905     -5.814024      0.122275
  H      -5.000527     -6.560532      1.642691
  H      -2.090226     -6.142511      0.752329
  H      -3.015205     -7.651507      0.577880
  C      -3.509116     -3.636365      1.271286
  C      -3.469224     -3.287576     -0.099404
  C      -2.854857     -2.091531     -0.433197
  C      -2.273504     -1.287082      0.557113
  C      -2.316950     -1.711875      1.890718
  C      -1.578493     -1.031878      2.989114
  O      -1.200442     -1.629528      3.979696
  C      -1.328308      0.485252      2.865939
  O      -1.455875      1.166749      1.897635
  Br     -0.711979      1.250512      4.590534
  N      -2.935439     -2.863740      2.219474
  C      -5.907429     -6.088719      4.215429
  C      -6.983713     -6.985958      4.446967
  C      -8.273530     -6.497436      4.334103
  C      -8.519438     -5.166517      3.985600
  C      -7.439483     -4.299559      3.791075
  C      -7.725171     -2.912402      3.354720
  O      -8.889029     -2.519930      3.177333
  C      -6.556058     -2.058519      3.118637
  O      -5.372638     -2.358109      3.315639
  Br     -6.931190     -0.282292      2.476360
  N      -6.174445     -4.756585      3.954816
  C      -2.426464     -5.091170      5.711430
  C      -1.550597     -5.641794      6.674559
  C      -2.046392     -5.926943      7.938650
  C      -3.389003     -5.685089      8.237018
  C      -4.203992     -5.084893      7.263064
  C      -5.631595     -4.867962      7.634795
  O      -6.206582     -5.576741      8.432855
  C      -6.375878     -3.609057      7.060115
  O      -5.863982     -2.666024      6.547641
  Br     -8.318736     -3.701938      7.411446
  N      -3.729722     -4.768558      6.052282
  H      -3.939155     -3.920033     -0.849414
  H      -2.818591     -1.767878     -1.473505
  H      -1.760855     -0.365795      0.298780
  H      -6.792420     -8.028818      4.689334
  H      -9.114605     -7.171213      4.502630
  H      -9.523288     -4.773505      3.850910
  H      -0.514330     -5.845801      6.411048
  H      -1.391579     -6.360205      8.694475
  H      -3.822765     -5.929670      9.203257
  N      -3.526293     -2.724223      4.853994
  H      -3.101442     -2.105699      5.536789
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670636-GCXv/orca E -13891.516597765309
  N      -4.082513     -4.684650      1.856101
  C      -4.195385     -5.948757      1.175881
  C      -2.873361     -6.760132      1.223942
  N      -2.428765     -7.160071      2.531218
  C      -3.227697     -8.096032      3.278000
  C      -3.943729     -7.485140      4.501352
  N      -4.604557     -6.258825      4.166871
  Mo     -4.099834     -4.022811      3.927374
  N      -2.222947     -4.876635      4.430520
  C      -1.104373     -5.270291      3.618256
  C      -1.171435     -6.724498      3.081196
  H      -0.162253     -5.156082      4.183835
  H      -1.052272     -4.566497      2.775918
  H      -0.927880     -7.409011      3.909407
  H      -0.358622     -6.830255      2.336812
  H      -4.655957     -8.220995      4.913032
  H      -3.194015     -7.308616      5.289395
  H      -3.979808     -8.520862      2.595803
  H      -2.605790     -8.938068      3.638064
  H      -4.462951     -5.803530      0.113724
  H      -5.002837     -6.535485      1.631677
  H      -2.079798     -6.154583      0.760352
  H      -3.025615     -7.646938      0.574955
  C      -3.484310     -3.630363      1.264656
  C      -3.430549     -3.287898     -0.107520
  C      -2.814756     -2.094164     -0.446143
  C      -2.250961     -1.276595      0.543125
  C      -2.308331     -1.692567      1.879379
  C      -1.590277     -0.989150      2.979371
  O      -1.195407     -1.562983      3.978079
  C      -1.373144      0.536797      2.841245
  O      -1.512951      1.211886      1.868805
  Br     -0.778381      1.321677      4.560246
  N      -2.917274     -2.849155      2.210422
  C      -5.912284     -6.081368      4.226643
  C      -6.990278     -6.979339      4.456650
  C      -8.280035     -6.494219      4.351218
  C      -8.524780     -5.161152      4.006285
  C      -7.444582     -4.296312      3.809101
  C      -7.738682     -2.917032      3.354721
  O      -8.902343     -2.528975      3.172246
  C      -6.574257     -2.059895      3.092309
  O      -5.388473     -2.335923      3.292790
  Br     -6.983264     -0.308506      2.386530
  N      -6.175618     -4.747071      3.970566
  C      -2.414325     -5.107434      5.726602
  C      -1.538214     -5.665099      6.690196
  C      -2.033269     -5.953135      7.951765
  C      -3.378119     -5.710758      8.252236
  C      -4.186370     -5.105887      7.279280
  C      -5.618132     -4.889369      7.633924
  O      -6.220396     -5.622478      8.391041
  C      -6.326782     -3.598991      7.093955
  O      -5.787448     -2.620892      6.681587
  Br     -8.283901     -3.707194      7.328621
  N      -3.710977     -4.781926      6.070311
  H      -3.893932     -3.925764     -0.857251
  H      -2.768359     -1.779531     -1.488816
  H      -1.741804     -0.355128      0.281041
  H      -6.796260     -8.022796      4.694483
  H      -9.120495     -7.168386      4.520486
  H      -9.528384     -4.767557      3.871801
  H      -0.503266     -5.874012      6.425233
  H      -1.378789     -6.391071      8.705175
  H      -3.812808     -5.959359      9.216961
  N      -3.558644     -2.687857      4.860399
  H      -3.135763     -2.081826      5.558092
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670636-GCXv/orca E -13891.522067361497
  N      -4.069928     -4.672116      1.854896
  C      -4.187188     -5.934395      1.170595
  C      -2.872943     -6.758898      1.224344
  N      -2.441213     -7.168569      2.531512
  C      -3.248054     -8.102984      3.269863
  C      -3.960278     -7.496064      4.498133
  N      -4.611349     -6.262879      4.170819
  Mo     -4.096569     -4.014596      3.937779
  N      -2.229179     -4.886235      4.441135
  C      -1.114533     -5.287533      3.623473
  C      -1.184219     -6.740253      3.086366
  H      -0.167799     -5.177261      4.183128
  H      -1.061669     -4.583006      2.781273
  H      -0.942550     -7.430340      3.910909
  H      -0.368756     -6.843025      2.343836
  H      -4.669893     -8.236120      4.905976
  H      -3.207544     -7.326304      5.286349
  H      -4.001715     -8.518811      2.583594
  H      -2.634326     -8.953301      3.627110
  H      -4.446623     -5.792884      0.105825
  H      -5.003506     -6.514939      1.619934
  H      -2.069363     -6.161103      0.767596
  H      -3.031621     -7.640592      0.568478
  C      -3.462125     -3.624574      1.260137
  C      -3.390802     -3.288848     -0.113133
  C      -2.774675     -2.095709     -0.453855
  C      -2.230332     -1.264989      0.536976
  C      -2.304495     -1.673874      1.874714
  C      -1.608085     -0.955813      2.978451
  O      -1.201254     -1.517187      3.980433
  C      -1.416495      0.576941      2.832881
  O      -1.569425      1.251874      1.860763
  Br     -0.849474      1.377271      4.552005
  N      -2.903935     -2.834193      2.205245
  C      -5.918262     -6.079108      4.233984
  C      -6.994133     -6.981956      4.459613
  C      -8.286512     -6.505241      4.359206
  C      -8.533065     -5.170166      4.016879
  C      -7.455351     -4.303872      3.819042
  C      -7.761102     -2.934430      3.342617
  O      -8.924587     -2.552037      3.155119
  C      -6.600631     -2.073260      3.052095
  O      -5.413410     -2.323386      3.260089
  Br     -7.043418     -0.352125      2.274749
  N      -6.179992     -4.743223      3.981815
  C      -2.409461     -5.127980      5.737835
  C      -1.531223     -5.696652      6.696381
  C      -2.024744     -5.991540      7.955279
  C      -3.370639     -5.744990      8.261804
  C      -4.172676     -5.127686      7.296065
  C      -5.601711     -4.886411      7.642543
  O      -6.232345     -5.621931      8.376755
  C      -6.244160     -3.557263      7.141924
  O      -5.654432     -2.576903      6.805604
  Br     -8.208661     -3.596721      7.302609
  N      -3.697527     -4.797835      6.086284
  H      -3.844329     -3.932517     -0.864928
  H      -2.715640     -1.789745     -1.498941
  H      -1.723767     -0.342296      0.272840
  H      -6.793064     -8.025793      4.692324
  H      -9.125056     -7.182652      4.527138
  H      -9.537722     -4.778922      3.880042
  H      -0.497448     -5.909039      6.427533
  H      -1.369795     -6.437013      8.704639
  H      -3.803573     -5.997842      9.226770
  N      -3.595808     -2.638765      4.872810
  H      -3.173609     -2.046913      5.585477
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670636-GCXv/orca E -13891.525990068578
  N      -4.057354     -4.661767      1.854579
  C      -4.183300     -5.922997      1.168758
  C      -2.876039     -6.758448      1.223959
  N      -2.451722     -7.173874      2.531813
  C      -3.263684     -8.107030      3.265363
  C      -3.970340     -7.500894      4.497526
  N      -4.615912     -6.263705      4.176615
  Mo     -4.091139     -4.006328      3.946961
  N      -2.233150     -4.890417      4.447563
  C      -1.122514     -5.295394      3.623720
  C      -1.194315     -6.748709      3.090153
  H      -0.171908     -5.184444      4.177922
  H      -1.071785     -4.592357      2.779939
  H      -0.953020     -7.440428      3.913955
  H      -0.377160     -6.850548      2.348361
  H      -4.678198     -8.242715      4.905540
  H      -3.212902     -7.335585      5.283245
  H      -4.021232     -8.515337      2.578340
  H      -2.655747     -8.964015      3.619466
  H      -4.439195     -5.782904      0.102580
  H      -5.005834     -6.497310      1.615804
  H      -2.066292     -6.166293      0.770061
  H      -3.041334     -7.636787      0.563743
  C      -3.439918     -3.621471      1.256882
  C      -3.351751     -3.293781     -0.117834
  C      -2.735205     -2.101131     -0.460409
  C      -2.209563     -1.257167      0.531340
  C      -2.299899     -1.658116      1.870745
  C      -1.621296     -0.930097      2.978242
  O      -1.203980     -1.485616      3.978740
  C      -1.456941      0.609660      2.834389
  O      -1.622281      1.284675      1.863984
  Br     -0.895667      1.418616      4.551796
  N      -2.890212     -2.821195      2.201092
  C      -5.922055     -6.073068      4.244871
  C      -6.996076     -6.979324      4.468950
  C      -8.291020     -6.507552      4.377588
  C      -8.539373     -5.171025      4.037202
  C      -7.463980     -4.304289      3.832227
  C      -7.781267     -2.945065      3.332882
  O      -8.946022     -2.569427      3.147120
  C      -6.624569     -2.081824      3.006487
  O      -5.437666     -2.308187      3.220288
  Br     -7.096391     -0.396697      2.154417
  N      -6.183397     -4.735356      3.994760
  C      -2.403889     -5.143198      5.745396
  C      -1.523770     -5.723045      6.696880
  C      -2.016832     -6.024620      7.954193
  C      -3.363180     -5.775178      8.266480
  C      -4.161082     -5.142105      7.310162
  C      -5.589827     -4.885509      7.649672
  O      -6.247293     -5.639454      8.341560
  C      -6.185474     -3.528126      7.191923
  O      -5.560126     -2.541378      6.951681
  Br     -8.155366     -3.533051      7.235621
  N      -3.685371     -4.807543      6.100369
  H      -3.795656     -3.943173     -0.871465
  H      -2.663677     -1.804201     -1.507869
  H      -1.704856     -0.333573      0.265068
  H      -6.788877     -8.023616      4.696874
  H      -9.128266     -7.186753      4.547622
  H      -9.545212     -4.781078      3.901165
  H      -0.491269     -5.938840      6.423738
  H      -1.362140     -6.478904      8.699347
  H      -3.794405     -6.036356      9.230598
  N      -3.632758     -2.607198      4.871477
  H      -3.207838     -2.034902      5.599317
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670636-GCXv/orca E -13891.529245918249
  N      -4.044250     -4.655740      1.856308
  C      -4.178523     -5.914498      1.166679
  C      -2.876248     -6.757945      1.220853
  N      -2.458861     -7.178393      2.529040
  C      -3.275003     -8.111967      3.256720
  C      -3.977888     -7.507477      4.492259
  N      -4.620653     -6.267653      4.177358
  Mo     -4.088935     -4.005838      3.954246
  N      -2.244066     -4.893696      4.448593
  C      -1.134305     -5.298502      3.621056
  C      -1.203640     -6.753677      3.092826
  H      -0.182344     -5.182772      4.172268
  H      -1.086500     -4.598189      2.775242
  H      -0.963832     -7.444433      3.917716
  H      -0.383871     -6.854369      2.353389
  H      -4.684776     -8.250238      4.900072
  H      -3.217045     -7.345954      5.275745
  H      -4.035655     -8.512469      2.568688
  H      -2.672091     -8.974347      3.607072
  H      -4.432262     -5.771617      0.100292
  H      -5.005554     -6.484272      1.611273
  H      -2.062603     -6.168369      0.770628
  H      -3.045343     -7.632789      0.556799
  C      -3.417323     -3.621427      1.258518
  C      -3.309201     -3.300105     -0.116686
  C      -2.694373     -2.106151     -0.457798
  C      -2.191551     -1.250187      0.536150
  C      -2.298738     -1.646096      1.875566
  C      -1.640256     -0.908757      2.988402
  O      -1.212845     -1.460148      3.986216
  C      -1.503506      0.634399      2.845219
  O      -1.689000      1.306209      1.876672
  Br     -0.961515      1.456653      4.563671
  N      -2.879553     -2.812938      2.203984
  C      -5.926485     -6.073251      4.248105
  C      -6.997070     -6.984525      4.467063
  C      -8.294423     -6.518838      4.381912
  C      -8.545451     -5.181949      4.044111
  C      -7.473306     -4.312640      3.834598
  C      -7.802902     -2.964022      3.313245
  O      -8.968789     -2.596304      3.129490
  C      -6.650856     -2.099547      2.950588
  O      -5.465917     -2.302988      3.172864
  Br     -7.149073     -0.456638      2.020787
  N      -6.188502     -4.734680      3.999963
  C      -2.405618     -5.161786      5.747248
  C      -1.524124     -5.755009      6.688411
  C      -2.016612     -6.064647      7.944272
  C      -3.360228     -5.806620      8.264855
  C      -4.155094     -5.156240      7.319655
  C      -5.575515     -4.860594      7.664233
  O      -6.257707     -5.606349      8.341724
  C      -6.099502     -3.467085      7.257712
  O      -5.417810     -2.502401      7.085213
  Br     -8.065512     -3.366675      7.273819
  N      -3.681176     -4.820416      6.109416
  H      -3.739571     -3.954404     -0.874091
  H      -2.608962     -1.816563     -1.506331
  H      -1.690868     -0.323782      0.270842
  H      -6.783383     -8.028820      4.689256
  H      -9.129663     -7.200614      4.551265
  H      -9.552436     -4.794890      3.907195
  H      -0.493437     -5.973210      6.410527
  H      -1.362616     -6.528177      8.684440
  H      -3.786968     -6.070851      9.230376
  N      -3.677204     -2.585039      4.869596
  H      -3.250876     -2.034218      5.614140
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670636-GCXv/orca E -13891.532105663156
  N      -4.033523     -4.651951      1.863741
  C      -4.180049     -5.908778      1.171668
  C      -2.881992     -6.758962      1.218678
  N      -2.465099     -7.180375      2.527001
  C      -3.283487     -8.112977      3.254164
  C      -3.980208     -7.506216      4.492187
  N      -4.623234     -6.265398      4.182165
  Mo     -4.083249     -4.006611      3.961980
  N      -2.252439     -4.890262      4.442689
  C      -1.143731     -5.294501      3.611391
  C      -1.210936     -6.753562      3.092380
  H      -0.190645     -5.170651      4.159248
  H      -1.101032     -4.599379      2.761545
  H      -0.971875     -7.439748      3.921209
  H      -0.389783     -6.856404      2.354156
  H      -4.686954     -8.247055      4.904378
  H      -3.214401     -7.346439      5.271335
  H      -4.049268     -8.507122      2.568084
  H      -2.684212     -8.979671      3.601046
  H      -4.437780     -5.760731      0.106720
  H      -5.008730     -6.473753      1.618965
  H      -2.067679     -6.170889      0.767392
  H      -3.055846     -7.632459      0.553862
  C      -3.398000     -3.624502      1.264902
  C      -3.272438     -3.310128     -0.110934
  C      -2.659213     -2.114890     -0.450997
  C      -2.175745     -1.248607      0.543929
  C      -2.296013     -1.639748      1.883408
  C      -1.652531     -0.896482      3.001230
  O      -1.215991     -1.450220      3.993647
  C      -1.544734      0.648243      2.865407
  O      -1.746133      1.316674      1.898112
  Br     -0.997316      1.477725      4.581353
  N      -2.869531     -2.809559      2.211274
  C      -5.928679     -6.067622      4.258081
  C      -6.997249     -6.980965      4.475869
  C      -8.296122     -6.515637      4.403025
  C      -8.548340     -5.178491      4.069052
  C      -7.477722     -4.309472      3.847425
  C      -7.817775     -2.970395      3.305861
  O      -8.985462     -2.607283      3.133119
  C      -6.669638     -2.111568      2.898495
  O      -5.487249     -2.299921      3.126432
  Br     -7.186380     -0.513471      1.894613
  N      -6.190514     -4.728502      4.010799
  C      -2.403950     -5.171777      5.743727
  C      -1.520611     -5.775756      6.673304
  C      -2.011441     -6.091795      7.929996
  C      -3.351374     -5.828828      8.259037
  C      -4.146821     -5.163101      7.324997
  C      -5.563561     -4.847741      7.672443
  O      -6.269562     -5.605511      8.311821
  C      -6.050608     -3.437820      7.297343
  O      -5.341239     -2.482601      7.194438
  Br     -8.009479     -3.305707      7.171176
  N      -3.675498     -4.825779      6.114559
  H      -3.690730     -3.968882     -0.871637
  H      -2.561881     -1.832122     -1.500655
  H      -1.678606     -0.319513      0.279605
  H      -6.780238     -8.026077      4.692151
  H      -9.130799     -7.197557      4.576130
  H      -9.556350     -4.791713      3.936537
  H      -0.491723     -5.996013      6.389894
  H      -1.357337     -6.564084      8.664907
  H      -3.773300     -6.099422      9.225393
  N      -3.711537     -2.564584      4.868975
  H      -3.284199     -2.032426      5.627305
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670636-GCXv/orca E -13891.534721380098
  N      -4.021428     -4.652257      1.869972
  C      -4.181056     -5.906362      1.174887
  C      -2.886666     -6.761868      1.213923
  N      -2.468277     -7.182995      2.522029
  C      -3.288863     -8.114075      3.249793
  C      -3.980380     -7.505295      4.489440
  N      -4.625270     -6.264299      4.183196
  Mo     -4.077227     -4.013740      3.966311
  N      -2.260197     -4.887210      4.430986
  C      -1.151452     -5.289899      3.597454
  C      -1.215801     -6.753118      3.088621
  H      -0.198236     -5.156423      4.142672
  H      -1.114568     -4.600518      2.743198
  H      -0.978664     -7.433255      3.922763
  H      -0.393009     -6.859825      2.352697
  H      -4.686967     -8.243815      4.906306
  H      -3.210689     -7.346551      5.264797
  H      -4.058920     -8.502152      2.565130
  H      -2.692987     -8.984270      3.593347
  H      -4.444653     -5.751472      0.112287
  H      -5.010217     -6.466864      1.626336
  H      -2.072472     -6.174961      0.760770
  H      -3.064269     -7.634919      0.550083
  C      -3.377378     -3.630444      1.272905
  C      -3.233251     -3.321404     -0.102635
  C      -2.622061     -2.124043     -0.438936
  C      -2.159411     -1.249529      0.558273
  C      -2.293813     -1.637528      1.897070
  C      -1.665646     -0.889429      3.022389
  O      -1.219038     -1.445955      4.008759
  C      -1.588982      0.655045      2.897470
  O      -1.817912      1.321827      1.935488
  Br     -1.050204      1.486828      4.616213
  N      -2.860230     -2.811196      2.222098
  C      -5.930374     -6.065029      4.262723
  C      -6.997551     -6.979935      4.478294
  C      -8.296956     -6.513738      4.415769
  C      -8.550165     -5.177111      4.085277
  C      -7.480401     -4.308184      3.853084
  C      -7.831168     -2.978693      3.292986
  O      -9.000809     -2.618463      3.136243
  C      -6.689164     -2.128373      2.838041
  O      -5.509587     -2.302383      3.071552
  Br     -7.226194     -0.581658      1.760743
  N      -6.192480     -4.725849      4.015687
  C      -2.404303     -5.181772      5.733277
  C      -1.520967     -5.795149      6.653129
  C      -2.010635     -6.115164      7.911133
  C      -3.345521     -5.843910      8.247898
  C      -4.140513     -5.165706      7.321599
  C      -5.550948     -4.823565      7.674251
  O      -6.272892     -5.573337      8.305171
  C      -5.997077     -3.394581      7.326946
  O      -5.258043     -2.456740      7.284858
  Br     -7.947570     -3.198251      7.196382
  N      -3.672450     -4.830798      6.111374
  H      -3.637741     -3.983792     -0.867636
  H      -2.511556     -1.846304     -1.488688
  H      -1.666056     -0.317429      0.297477
  H      -6.779047     -8.025928      4.688655
  H      -9.131126     -7.195666      4.591479
  H      -9.558862     -4.790801      3.956370
  H      -0.493781     -6.017789      6.365918
  H      -1.357025     -6.594792      8.641707
  H      -3.763228     -6.115963      9.215827
  N      -3.749923     -2.556234      4.862425
  H      -3.325463     -2.042463      5.635488
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670636-GCXv/orca E -13891.537043560114
  N      -4.011036     -4.654254      1.878551
  C      -4.184067     -5.904817      1.179728
  C      -2.893051     -6.764915      1.209995
  N      -2.471099     -7.185452      2.517250
  C      -3.294338     -8.113634      3.246992
  C      -3.980868     -7.502924      4.487768
  N      -4.627464     -6.261394      4.184583
  Mo     -4.070995     -4.024141      3.970623
  N      -2.265090     -4.883603      4.416910
  C      -1.156380     -5.286049      3.581951
  C      -1.219807     -6.753173      3.083590
  H      -0.203082     -5.143835      4.124204
  H      -1.125471     -4.602633      2.723184
  H      -0.985800     -7.426824      3.923565
  H      -0.395540     -6.865966      2.350552
  H      -4.687317     -8.238956      4.908993
  H      -3.208340     -7.345265      5.260271
  H      -4.067892     -8.495780      2.563203
  H      -2.702255     -8.987156      3.587552
  H      -4.455316     -5.742439      0.120318
  H      -5.012554     -6.461345      1.636687
  H      -2.079280     -6.179762      0.753938
  H      -3.074519     -7.638164      0.548346
  C      -3.359524     -3.636241      1.284969
  C      -3.198658     -3.330315     -0.089384
  C      -2.589861     -2.130212     -0.420108
  C      -2.146162     -1.250724      0.580567
  C      -2.292346     -1.638321      1.917793
  C      -1.676434     -0.886350      3.049570
  O      -1.216923     -1.444030      4.029658
  C      -1.627990      0.655824      2.931666
  O      -1.882091      1.318621      1.973058
  Br     -1.078685      1.490155      4.645136
  N      -2.853119     -2.815722      2.238472
  C      -5.932530     -6.061951      4.267395
  C      -6.999240     -6.977166      4.481104
  C      -8.298146     -6.508283      4.429250
  C      -8.551670     -5.171954      4.103415
  C      -7.481761     -4.304249      3.860609
  C      -7.842049     -2.982536      3.286939
  O      -9.012991     -2.620601      3.152113
  C      -6.707923     -2.145855      2.781492
  O      -5.530241     -2.307969      3.017444
  Br     -7.266871     -0.654607      1.635829
  N      -6.194442     -4.723015      4.020544
  C      -2.403469     -5.188201      5.719445
  C      -1.519918     -5.808449      6.631299
  C      -2.006237     -6.130393      7.891048
  C      -3.335718     -5.851181      8.235518
  C      -4.131406     -5.164584      7.315127
  C      -5.534754     -4.802736      7.678090
  O      -6.263733     -5.542934      8.311349
  C      -5.956654     -3.359474      7.352552
  O      -5.197571     -2.436517      7.320311
  Br     -7.896411     -3.135281      7.163144
  N      -3.668494     -4.832608      6.103459
  H      -3.590157     -3.995046     -0.858740
  H      -2.467479     -1.854691     -1.468953
  H      -1.656939     -0.314919      0.325306
  H      -6.781481     -8.024376      4.685021
  H      -9.131953     -7.189675      4.607762
  H      -9.560607     -4.785178      3.979923
  H      -0.494447     -6.033068      6.340594
  H      -1.351853     -6.615280      8.617104
  H      -3.749214     -6.122266      9.205350
  N      -3.787629     -2.551952      4.856870
  H      -3.372427     -2.050731      5.643667
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670636-GCXv/orca E -13891.539146867193
  N      -4.000090     -4.657920      1.884628
  C      -4.187491     -5.905225      1.183289
  C      -2.900791     -6.770841      1.205242
  N      -2.473285     -7.189954      2.512006
  C      -3.300171     -8.112597      3.246548
  C      -3.980946     -7.497941      4.487407
  N      -4.628481     -6.255571      4.186034
  Mo     -4.061049     -4.035084      3.971754
  N      -2.260668     -4.880396      4.399613
  C      -1.153808     -5.285616      3.562872
  C      -1.221104     -6.756559      3.075846
  H      -0.199285     -5.136788      4.100804
  H      -1.128870     -4.608655      2.699123
  H      -0.991095     -7.423510      3.922254
  H      -0.395904     -6.878852      2.345474
  H      -4.687521     -8.230917      4.913867
  H      -3.205800     -7.340983      5.257394
  H      -4.077331     -8.489747      2.563992
  H      -2.712517     -8.989704      3.585424
  H      -4.467622     -5.736466      0.127216
  H      -5.014920     -6.457138      1.647470
  H      -2.086937     -6.189492      0.744266
  H      -3.087674     -7.645435      0.547192
  C      -3.341733     -3.643010      1.295091
  C      -3.166361     -3.339826     -0.077843
  C      -2.558548     -2.137192     -0.402227
  C      -2.130696     -1.254838      0.602912
  C      -2.287505     -1.642663      1.938718
  C      -1.681761     -0.888788      3.076222
  O      -1.211060     -1.448107      4.050792
  C      -1.661995      0.651684      2.967504
  O      -1.945387      1.312054      2.014524
  Br     -1.102257      1.487296      4.675418
  N      -2.844348     -2.823017      2.253863
  C      -5.933516     -6.055369      4.272867
  C      -7.001281     -6.968694      4.487012
  C      -8.299095     -6.494219      4.447270
  C      -8.551745     -5.157475      4.126320
  C      -7.480254     -4.293122      3.871040
  C      -7.847948     -2.976996      3.287897
  O      -9.019439     -2.608102      3.182721
  C      -6.723181     -2.159720      2.727572
  O      -5.545872     -2.312311      2.961330
  Br     -7.305450     -0.725962      1.520674
  N      -6.194423     -4.716215      4.025277
  C      -2.396470     -5.189360      5.702523
  C      -1.513448     -5.813312      6.610444
  C      -1.996742     -6.133135      7.872646
  C      -3.322715     -5.847641      8.221547
  C      -4.118521     -5.156655      7.303349
  C      -5.519218     -4.791432      7.673322
  O      -6.253518     -5.534681      8.295706
  C      -5.946621     -3.344198      7.349769
  O      -5.196601     -2.413953      7.364588
  Br     -7.884780     -3.134909      7.153823
  N      -3.659203     -4.828333      6.089759
  H      -3.547016     -4.006423     -0.850907
  H      -2.425039     -1.862196     -1.449863
  H      -1.644395     -0.315643      0.353881
  H      -6.786598     -8.017698      4.684915
  H      -9.133286     -7.174086      4.630189
  H      -9.560638     -4.768460      4.010521
  H      -0.489252     -6.040918      6.317665
  H      -1.341702     -6.621406      8.595791
  H      -3.735201     -6.117555      9.192021
  N      -3.819514     -2.546335      4.848243
  H      -3.422075     -2.049214      5.646937
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670636-GCXv/orca E -13891.541248208014
  N      -3.989536     -4.662216      1.887168
  C      -4.188299     -5.905352      1.182169
  C      -2.905956     -6.776811      1.199848
  N      -2.475663     -7.196780      2.506213
  C      -3.307938     -8.113135      3.243667
  C      -3.984470     -7.496162      4.484595
  N      -4.630927     -6.251836      4.184736
  Mo     -4.053452     -4.047552      3.970897
  N      -2.251490     -4.881629      4.385154
  C      -1.147444     -5.291850      3.546872
  C      -1.222174     -6.765248      3.068795
  H      -0.190972     -5.140712      4.080108
  H      -1.126883     -4.619939      2.679231
  H      -0.998000     -7.427632      3.920307
  H      -0.395693     -6.897713      2.341844
  H      -4.690911     -8.227722      4.913319
  H      -3.208382     -7.340751      5.254060
  H      -4.087129     -8.485134      2.560640
  H      -2.725849     -8.994304      3.581460
  H      -4.474203     -5.731747      0.128588
  H      -5.015733     -6.453444      1.650938
  H      -2.090056     -6.200664      0.736028
  H      -3.097931     -7.652085      0.544426
  C      -3.325061     -3.647934      1.304112
  C      -3.135910     -3.345228     -0.066501
  C      -2.528787     -2.139765     -0.382546
  C      -2.116636     -1.256511      0.628732
  C      -2.285017     -1.646189      1.962643
  C      -1.689792     -0.890932      3.105489
  O      -1.205644     -1.448589      4.074968
  C      -1.700362      0.648981      3.006006
  O      -2.016676      1.308985      2.062049
  Br     -1.126437      1.484039      4.706356
  N      -2.837901     -2.829866      2.269802
  C      -5.936649     -6.051434      4.273605
  C      -7.004824     -6.963933      4.486329
  C      -8.301928     -6.486520      4.455567
  C      -8.554506     -5.148987      4.139700
  C      -7.481862     -4.286933      3.876445
  C      -7.856132     -2.974747      3.287574
  O      -9.026327     -2.595414      3.214467
  C      -6.742899     -2.177265      2.674882
  O      -5.564650     -2.316577      2.902658
  Br     -7.355223     -0.802472      1.413984
  N      -6.197063     -4.712157      4.025362
  C      -2.388475     -5.191842      5.687161
  C      -1.506910     -5.819078      6.594642
  C      -1.987680     -6.134773      7.858087
  C      -3.311442     -5.840432      8.209389
  C      -4.104889     -5.146901      7.291281
  C      -5.499506     -4.773247      7.672021
  O      -6.231202     -5.505812      8.308775
  C      -5.919620     -3.314853      7.367219
  O      -5.163228     -2.390174      7.378716
  Br     -7.854973     -3.098978      7.169315
  N      -3.648636     -4.824105      6.074311
  H      -3.506132     -4.012937     -0.843400
  H      -2.383678     -1.863002     -1.428046
  H      -1.632721     -0.314322      0.386989
  H      -6.792403     -8.014421      4.678283
  H      -9.135624     -7.166319      4.640497
  H      -9.563445     -4.758764      4.030190
  H      -0.483838     -6.050290      6.301056
  H      -1.332601     -6.625195      8.579527
  H      -3.724727     -6.104926      9.180755
  N      -3.858485     -2.543649      4.835482
  H      -3.490175     -2.043637      5.646536
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670636-GCXv/orca E -13891.543476593923
  N      -3.979773     -4.666395      1.887399
  C      -4.187390     -5.905261      1.178763
  C      -2.910052     -6.783760      1.194657
  N      -2.478580     -7.205647      2.500991
  C      -3.317524     -8.114036      3.241689
  C      -3.990272     -7.494007      4.482339
  N      -4.634237     -6.247208      4.183170
  Mo     -4.045766     -4.059617      3.968983
  N      -2.233162     -4.886987      4.373580
  C      -1.134357     -5.304608      3.532827
  C      -1.221975     -6.779369      3.061663
  H      -0.174407     -5.156279      4.060198
  H      -1.116681     -4.636428      2.662180
  H      -1.004611     -7.439028      3.917113
  H      -0.395020     -6.923630      2.337373
  H      -4.696847     -8.224536      4.912289
  H      -3.213946     -7.340042      5.252222
  H      -4.098542     -8.481599      2.558261
  H      -2.741888     -8.999632      3.579619
  H      -4.476818     -5.728392      0.126780
  H      -5.015732     -6.449960      1.650325
  H      -2.090675     -6.214428      0.728633
  H      -3.108104     -7.659370      0.541249
  C      -3.310178     -3.651038      1.312291
  C      -3.109438     -3.347260     -0.055731
  C      -2.501926     -2.139162     -0.362207
  C      -2.103414     -1.257033      0.656361
  C      -2.282834     -1.649788      1.988106
  C      -1.698551     -0.892788      3.134377
  O      -1.201967     -1.445451      4.100756
  C      -1.734172      0.647496      3.037351
  O      -2.079875      1.304279      2.100475
  Br     -1.140186      1.489556      4.724688
  N      -2.832542     -2.836534      2.286062
  C      -5.940983     -6.046032      4.273496
  C      -7.009328     -6.957754      4.484427
  C      -8.306131     -6.478509      4.461734
  C      -8.558583     -5.139416      4.152202
  C      -7.484855     -4.279670      3.883141
  C      -7.863963     -2.968470      3.293758
  O      -9.030717     -2.575438      3.256003
  C      -6.764173     -2.191348      2.628903
  O      -5.583624     -2.315221      2.844278
  Br     -7.412426     -0.873610      1.323231
  N      -6.200668     -4.706433      4.024747
  C      -2.374590     -5.194149      5.674568
  C      -1.495261     -5.823864      6.584691
  C      -1.974511     -6.133019      7.848670
  C      -3.297786     -5.829351      8.199621
  C      -4.087570     -5.135499      7.279830
  C      -5.476660     -4.757279      7.670866
  O      -6.207475     -5.484151      8.314372
  C      -5.899569     -3.294600      7.371648
  O      -5.147793     -2.366852      7.387738
  Br     -7.835805     -3.089211      7.174181
  N      -3.632558     -4.818479      6.058972
  H      -3.471401     -4.015226     -0.836165
  H      -2.346066     -1.858319     -1.405046
  H      -1.621222     -0.311881      0.422131
  H      -6.798836     -8.009718      4.670493
  H      -9.139145     -7.158831      4.647671
  H      -9.567647     -4.747826      4.049560
  H      -0.473110     -6.059270      6.291015
  H      -1.320211     -6.624284      8.570187
  H      -3.714065     -6.086891      9.171430
  N      -3.897734     -2.540592      4.820781
  H      -3.573855     -2.028388      5.643565
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670636-GCXv/orca E -13891.545801377617
  N      -3.971027     -4.670821      1.885266
  C      -4.184539     -5.905837      1.173584
  C      -2.912549     -6.792161      1.190078
  N      -2.482233     -7.215959      2.496916
  C      -3.328321     -8.114899      3.241276
  C      -3.997307     -7.489778      4.481129
  N      -4.637837     -6.240547      4.181001
  Mo     -4.038371     -4.070283      3.964842
  N      -2.207606     -4.895710      4.364551
  C      -1.116383     -5.322779      3.520577
  C      -1.221045     -6.798214      3.054921
  H      -0.151671     -5.181955      4.041067
  H      -1.099625     -4.657443      2.647506
  H      -1.010842     -7.456335      3.913387
  H      -0.394982     -6.955341      2.331985
  H      -4.704734     -8.218630      4.912157
  H      -3.221025     -7.336564      5.251505
  H      -4.111650     -8.479132      2.558605
  H      -2.759649     -9.004635      3.580944
  H      -4.474417     -5.727307      0.122060
  H      -5.014951     -6.447491      1.645593
  H      -2.088811     -6.230478      0.722640
  H      -3.117345     -7.667566      0.538059
  C      -3.297015     -3.653633      1.318430
  C      -3.086690     -3.348245     -0.047139
  C      -2.477210     -2.138524     -0.343987
  C      -2.089870     -1.258572      0.681770
  C      -2.280559     -1.653856      2.011455
  C      -1.707612     -0.895133      3.160216
  O      -1.204260     -1.441679      4.126525
  C      -1.769795      0.646346      3.066714
  O      -2.144899      1.300557      2.139091
  Br     -1.164201      1.495983      4.745333
  N      -2.828229     -2.843362      2.300350
  C      -5.945902     -6.037941      4.271570
  C      -7.013577     -6.949545      4.480064
  C      -8.310826     -6.470516      4.463531
  C      -8.563167     -5.129705      4.160450
  C      -7.488934     -4.271821      3.887920
  C      -7.871654     -2.959599      3.301583
  O      -9.032518     -2.551228      3.300456
  C      -6.786611     -2.200320      2.587104
  O      -5.603276     -2.305866      2.783899
  Br     -7.476647     -0.934529      1.246540
  N      -6.204567     -4.698298      4.021551
  C      -2.355161     -5.196571      5.665139
  C      -1.479165     -5.828650      6.579877
  C      -1.958628     -6.129506      7.843791
  C      -3.282569     -5.816564      8.191649
  C      -4.067729     -5.123256      7.269451
  C      -5.453864     -4.744531      7.666648
  O      -6.182267     -5.469558      8.315274
  C      -5.878514     -3.279645      7.379616
  O      -5.131206     -2.348610      7.404492
  Br     -7.816411     -3.078962      7.181429
  N      -3.611342     -4.812084      6.045248
  H      -3.442742     -4.015804     -0.830527
  H      -2.311133     -1.852856     -1.383943
  H      -1.607580     -0.311850      0.453758
  H      -6.803725     -8.002538      4.661196
  H      -9.142971     -7.151867      4.649177
  H      -9.572476     -4.737133      4.063967
  H      -0.458097     -6.069075      6.286261
  H      -1.306887     -6.621324      8.567222
  H      -3.703368     -6.067523      9.163176
  N      -3.935520     -2.536387      4.801687
  H      -3.673471     -2.003880      5.633875
67
Coordinates from ORCA-job /scratch/magstr/orcajob__5670636-GCXv/orca E -13891.548062676420
  N      -3.963938     -4.674910      1.884627
  C      -4.180873     -5.906512      1.169462
  C      -2.913800     -6.799972      1.186474
  N      -2.486251     -7.225329      2.493975
  C      -3.338318     -8.115818      3.241323
  C      -4.003471     -7.484747      4.480265
  N      -4.641467     -6.233834      4.178860
  Mo     -4.033129     -4.080756      3.961430
  N      -2.183966     -4.904492      4.357963
  C      -1.100849     -5.341018      3.510445
  C      -1.220802     -6.817030      3.049561
  H      -0.131361     -5.208362      4.024277
  H      -1.083742     -4.678369      2.635102
  H      -1.017025     -7.473576      3.910781
  H      -0.396220     -6.985771      2.327206
  H      -4.712567     -8.210972      4.912821
  H      -3.226934     -7.331875      5.250374
  H      -4.124630     -8.477320      2.560493
  H      -2.775930     -9.008969      3.583049
  H      -4.469148     -5.725488      0.117882
  H      -5.013931     -6.445997      1.639660
  H      -2.086313     -6.244181      0.718710
  H      -3.124380     -7.674310      0.534525
  C      -3.286234     -3.655376      1.325671
  C      -3.067037     -3.347477     -0.037678
  C      -2.455763     -2.136392     -0.325037
  C      -2.078773     -1.258995      0.707353
  C      -2.280229     -1.657114      2.034530
  C      -1.719324     -0.896899      3.186492
  O      -1.207395     -1.438692      4.150702
  C      -1.800617      0.644728      3.093174
  O      -2.197938      1.294172      2.172002
  Br     -1.169401      1.504926      4.758797
  N      -2.826418     -2.849452      2.315080
  C      -5.950936     -6.030206      4.268075
  C      -7.016860     -6.943296      4.472473
  C      -8.315325     -6.466411      4.460346
  C      -8.568055     -5.124144      4.164608
  C      -7.494276     -4.266411      3.891217
  C      -7.881463     -2.952194      3.311070
  O      -9.034699     -2.529059      3.347068
  C      -6.812785     -2.207314      2.548641
  O      -5.627488     -2.293097      2.723023
  Br     -7.549336     -0.989956      1.180398
  N      -6.208995     -4.690967      4.017077
  C      -2.334974     -5.199947      5.659325
  C      -1.462188     -5.834380      6.577197
  C      -1.942380     -6.127239      7.841663
  C      -3.265738     -5.805599      8.187254
  C      -4.047565     -5.112273      7.263636
  C      -5.431716     -4.728484      7.663626
  O      -6.161812     -5.453490      8.311595
  C      -5.852271     -3.265175      7.382962
  O      -5.104518     -2.334218      7.419623
  Br     -7.789805     -3.056295      7.176590
  N      -3.589213     -4.807390      6.037192
  H      -3.417869     -4.013751     -0.824449
  H      -2.280416     -1.845824     -1.362190
  H      -1.595964     -0.310959      0.484891
  H      -6.805775     -7.996917      4.648781
  H      -9.146556     -7.149370      4.643855
  H      -9.577846     -4.731313      4.073410
  H      -0.442507     -6.079685      6.282522
  H      -1.293757     -6.619477      8.567659
  H      -3.688787     -6.050629      9.159412
  N      -3.975193     -2.534003      4.781812
  H      -3.784528     -1.981870      5.620819
