68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.911308810306
  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      -3.449479     -1.494719      4.858134
  H      -2.502100     -2.588462      5.678267
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.934526527548
  N      -4.156664     -4.756973      1.975775
  C      -4.260552     -5.993495      1.246087
  C      -2.863488     -6.704967      1.241461
  N      -2.409685     -7.092636      2.539021
  C      -3.178751     -8.065826      3.259967
  C      -3.884343     -7.444429      4.488950
  N      -4.545641     -6.208382      4.129812
  Mo     -4.149474     -4.087361      3.876381
  N      -2.370981     -4.782794      4.318247
  C      -1.170677     -5.133872      3.584016
  C      -1.177542     -6.619935      3.109699
  H      -0.276819     -4.968075      4.199681
  H      -1.107829     -4.464940      2.719336
  H      -0.939118     -7.259142      3.968339
  H      -0.357576     -6.711725      2.377391
  H      -4.619064     -8.153710      4.887423
  H      -3.141338     -7.263139      5.279377
  H      -3.933831     -8.494981      2.591575
  H      -2.532008     -8.883528      3.619100
  H      -4.547264     -5.806116      0.203579
  H      -5.023188     -6.633728      1.699687
  H      -2.130973     -6.029430      0.783627
  H      -2.973337     -7.592411      0.592499
  C      -3.587920     -3.690480      1.353918
  C      -3.580447     -3.326390     -0.003942
  C      -2.967898     -2.136099     -0.352448
  C      -2.335541     -1.364293      0.623756
  C      -2.347656     -1.789103      1.952608
  C      -1.522279     -1.146084      2.993996
  O      -1.117298     -1.800100      3.954278
  C      -1.217623      0.317714      2.867498
  O      -1.373130      1.058169      1.941030
  Br     -0.475229      1.020665      4.567063
  N      -3.001951     -2.929630      2.305986
  C      -5.882861     -6.090938      4.175409
  C      -6.928469     -7.005884      4.399789
  C      -8.227719     -6.538086      4.265884
  C      -8.475177     -5.208533      3.906139
  C      -7.401195     -4.340717      3.726358
  C      -7.625771     -2.931920      3.319081
  O      -8.747833     -2.452704      3.138664
  C      -6.401982     -2.162500      3.159511
  O      -5.237291     -2.590958      3.372405
  Br     -6.586907     -0.332338      2.647121
  N      -6.135885     -4.786001      3.899952
  C      -2.525023     -5.040341      5.639497
  C      -1.621802     -5.566426      6.576217
  C      -2.095841     -5.851785      7.844456
  C      -3.438188     -5.632728      8.146684
  C      -4.290990     -5.053524      7.202220
  C      -5.701191     -4.853093      7.644347
  O      -6.179447     -5.549644      8.529736
  C      -6.495710     -3.719734      7.063694
  O      -6.090754     -2.818729      6.379698
  Br     -8.357514     -3.743868      7.649447
  N      -3.828792     -4.745438      5.960919
  H      -4.071922     -3.941342     -0.751139
  H      -2.959600     -1.808613     -1.388863
  H      -1.803912     -0.458934      0.354294
  H      -6.731071     -8.042608      4.650855
  H      -9.063643     -7.214797      4.424751
  H      -9.479913     -4.825317      3.760304
  H      -0.587660     -5.747438      6.300369
  H      -1.430313     -6.268307      8.595999
  H      -3.851633     -5.883573      9.118573
  N      -3.287733     -2.493620      4.976011
  H      -3.526055     -1.507020      4.864861
  H      -2.577068     -2.587727      5.699999
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.950448216010
  N      -4.149865     -4.747181      1.956342
  C      -4.255660     -5.993085      1.239398
  C      -2.866325     -6.724541      1.231549
  N      -2.398815     -7.111309      2.531851
  C      -3.168991     -8.081401      3.269951
  C      -3.878297     -7.452348      4.492919
  N      -4.556960     -6.228010      4.139451
  Mo     -4.141961     -4.083014      3.889455
  N      -2.331428     -4.803117      4.337380
  C      -1.142326     -5.155446      3.581925
  C      -1.152385     -6.636020      3.095232
  H      -0.237205     -4.991156      4.191127
  H      -1.085275     -4.478706      2.719942
  H      -0.905867     -7.282795      3.951725
  H      -0.331920     -6.731087      2.355678
  H      -4.608616     -8.167930      4.903697
  H      -3.130540     -7.262940      5.280781
  H      -3.928170     -8.520054      2.604543
  H      -2.517524     -8.901768      3.631456
  H      -4.547658     -5.811257      0.191911
  H      -5.020283     -6.628349      1.700289
  H      -2.128285     -6.056582      0.761882
  H      -2.990745     -7.615200      0.580027
  C      -3.580700     -3.678303      1.337520
  C      -3.577336     -3.310150     -0.024820
  C      -2.962768     -2.118615     -0.373514
  C      -2.325359     -1.343546      0.606205
  C      -2.331750     -1.771043      1.937633
  C      -1.494011     -1.120614      2.976714
  O      -1.082608     -1.777202      3.923514
  C      -1.192398      0.373911      2.856964
  O      -1.369311      1.088963      1.914363
  Br     -0.434622      1.108003      4.537466
  N      -2.985127     -2.914156      2.289672
  C      -5.890247     -6.101271      4.191968
  C      -6.946094     -7.012032      4.421833
  C      -8.247300     -6.529679      4.296539
  C      -8.496249     -5.192090      3.943206
  C      -7.419538     -4.324446      3.759540
  C      -7.649600     -2.908063      3.360950
  O      -8.781955     -2.443771      3.193230
  C      -6.423875     -2.111178      3.190259
  O      -5.256069     -2.538619      3.392114
  Br     -6.619684     -0.289917      2.682241
  N      -6.152082     -4.784990      3.923951
  C      -2.501280     -5.054356      5.657818
  C      -1.602562     -5.582959      6.607273
  C      -2.088608     -5.864393      7.877727
  C      -3.437902     -5.640478      8.175513
  C      -4.282706     -5.062659      7.217257
  C      -5.710211     -4.862363      7.630380
  O      -6.196752     -5.552815      8.506766
  C      -6.535014     -3.734749      6.985643
  O      -6.108750     -2.872687      6.281502
  Br     -8.430822     -3.796996      7.466634
  N      -3.810216     -4.755362      5.986340
  H      -4.075948     -3.928052     -0.775001
  H      -2.957522     -1.788371     -1.416142
  H      -1.790708     -0.433630      0.335980
  H      -6.752085     -8.056968      4.670657
  H      -9.090600     -7.207299      4.460407
  H      -9.506310     -4.802622      3.806333
  H      -0.560609     -5.768948      6.337161
  H      -1.424111     -6.282486      8.639206
  H      -3.860537     -5.890426      9.150059
  N      -3.315623     -2.503886      4.989813
  H      -3.578250     -1.529471      4.866769
  H      -2.613071     -2.598329      5.713869
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.960011661788
  N      -4.137351     -4.740533      1.927848
  C      -4.239850     -5.993144      1.226430
  C      -2.860245     -6.739055      1.226580
  N      -2.389211     -7.124689      2.525749
  C      -3.160017     -8.088254      3.273443
  C      -3.875940     -7.457854      4.489531
  N      -4.569641     -6.247528      4.138715
  Mo     -4.138354     -4.082981      3.890899
  N      -2.303554     -4.823277      4.352707
  C      -1.129187     -5.175558      3.582300
  C      -1.139892     -6.648355      3.084878
  H      -0.217902     -5.012522      4.183169
  H      -1.078221     -4.491174      2.726078
  H      -0.890092     -7.302880      3.934294
  H      -0.322168     -6.744560      2.344407
  H      -4.595961     -8.180314      4.908106
  H      -3.129297     -7.259634      5.275480
  H      -3.914070     -8.534499      2.607195
  H      -2.508668     -8.905528      3.638097
  H      -4.529335     -5.821994      0.176183
  H      -5.007910     -6.621717      1.690043
  H      -2.115214     -6.082760      0.751844
  H      -2.994287     -7.628389      0.577129
  C      -3.567887     -3.672311      1.313269
  C      -3.562428     -3.303649     -0.050682
  C      -2.948852     -2.111161     -0.393851
  C      -2.320362     -1.331852      0.592542
  C      -2.331176     -1.764224      1.922193
  C      -1.500078     -1.117991      2.978270
  O      -1.073777     -1.773895      3.909630
  C      -1.218025      0.400424      2.888138
  O      -1.408615      1.110374      1.947636
  Br     -0.467610      1.107984      4.570495
  N      -2.974174     -2.907366      2.264866
  C      -5.897051     -6.115815      4.192523
  C      -6.958842     -7.022500      4.423775
  C      -8.256431     -6.534943      4.299082
  C      -8.505347     -5.196923      3.949653
  C      -7.428496     -4.329680      3.768107
  C      -7.667299     -2.914039      3.375076
  O      -8.804105     -2.466262      3.210955
  C      -6.451082     -2.089058      3.197611
  O      -5.280570     -2.499071      3.392520
  Br     -6.682248     -0.282007      2.681843
  N      -6.163777     -4.795479      3.929547
  C      -2.485221     -5.070151      5.668252
  C      -1.594273     -5.602881      6.626188
  C      -2.090378     -5.885125      7.892780
  C      -3.440760     -5.655758      8.185937
  C      -4.270827     -5.069849      7.220272
  C      -5.703138     -4.850189      7.614525
  O      -6.222159     -5.544703      8.461692
  C      -6.490453     -3.652343      6.999318
  O      -6.002807     -2.762531      6.378668
  Br     -8.392276     -3.678352      7.460236
  N      -3.792537     -4.766234      5.999600
  H      -4.057983     -3.922292     -0.800703
  H      -2.939921     -1.779547     -1.434705
  H      -1.788133     -0.420645      0.327844
  H      -6.767686     -8.066907      4.671516
  H      -9.099717     -7.210539      4.463116
  H      -9.514093     -4.807073      3.815508
  H      -0.552485     -5.792319      6.362960
  H      -1.432317     -6.305037      8.657060
  H      -3.868863     -5.900982      9.157601
  N      -3.368248     -2.516364      4.979552
  H      -3.664423     -1.554795      4.835256
  H      -2.670681     -2.601153      5.711244
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.965834033786
  N      -4.123111     -4.725781      1.908322
  C      -4.229441     -5.983549      1.221825
  C      -2.861496     -6.746549      1.230400
  N      -2.390489     -7.133862      2.526647
  C      -3.165857     -8.086730      3.280858
  C      -3.882266     -7.453537      4.493316
  N      -4.582191     -6.250303      4.145004
  Mo     -4.128338     -4.073283      3.896307
  N      -2.281058     -4.836321      4.372116
  C      -1.123150     -5.194176      3.587783
  C      -1.140119     -6.661230      3.081451
  H      -0.203774     -5.035709      4.177256
  H      -1.076821     -4.503799      2.736021
  H      -0.888647     -7.324272      3.923153
  H      -0.325935     -6.759159      2.339631
  H      -4.592937     -8.180646      4.919343
  H      -3.134934     -7.251498      5.276739
  H      -3.916264     -8.535372      2.612882
  H      -2.519792     -8.904520      3.649201
  H      -4.515372     -5.824475      0.168982
  H      -5.004060     -6.602062      1.687975
  H      -2.106680     -6.105454      0.751477
  H      -3.008182     -7.634026      0.583451
  C      -3.548883     -3.663014      1.293887
  C      -3.540375     -3.296528     -0.071105
  C      -2.925693     -2.105116     -0.412433
  C      -2.303874     -1.321358      0.574933
  C      -2.318175     -1.756579      1.902028
  C      -1.485878     -1.113867      2.963992
  O      -1.023052     -1.763603      3.877122
  C      -1.231211      0.421099      2.882658
  O      -1.455393      1.122170      1.944676
  Br     -0.476294      1.118961      4.554067
  N      -2.954814     -2.898427      2.241337
  C      -5.904427     -6.108633      4.203120
  C      -6.972844     -7.007326      4.437737
  C      -8.265071     -6.513831      4.318117
  C      -8.508580     -5.176477      3.972364
  C      -7.428049     -4.314638      3.788886
  C      -7.672729     -2.903454      3.394677
  O      -8.810459     -2.462362      3.232635
  C      -6.464592     -2.064075      3.202945
  O      -5.291882     -2.454342      3.391201
  Br     -6.733460     -0.271053      2.666249
  N      -6.166594     -4.785711      3.944871
  C      -2.466728     -5.077835      5.683840
  C      -1.581230     -5.610696      6.647228
  C      -2.080996     -5.889201      7.911194
  C      -3.431047     -5.661081      8.202130
  C      -4.252909     -5.075535      7.231182
  C      -5.693419     -4.878417      7.610369
  O      -6.226830     -5.603818      8.419982
  C      -6.491762     -3.665378      7.013335
  O      -6.002176     -2.741546      6.443801
  Br     -8.413034     -3.808313      7.350343
  N      -3.769476     -4.769636      6.015757
  H      -4.035210     -3.915608     -0.818915
  H      -2.913313     -1.774426     -1.451948
  H      -1.771666     -0.410980      0.311436
  H      -6.786112     -8.051289      4.684491
  H      -9.109754     -7.184675      4.484653
  H      -9.514739     -4.783084      3.841725
  H      -0.540818     -5.804336      6.387676
  H      -1.425944     -6.308471      8.676312
  H      -3.861581     -5.907898      9.170788
  N      -3.412752     -2.521298      4.962420
  H      -3.738371     -1.573794      4.795198
  H      -2.720868     -2.590618      5.700918
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.969157411435
  N      -4.107523     -4.717993      1.890009
  C      -4.218984     -5.978268      1.212216
  C      -2.860292     -6.755144      1.228459
  N      -2.392728     -7.148106      2.522055
  C      -3.175068     -8.091942      3.277380
  C      -3.889906     -7.458363      4.489627
  N      -4.591214     -6.257323      4.144400
  Mo     -4.120040     -4.072471      3.897860
  N      -2.269539     -4.852558      4.387084
  C      -1.124005     -5.214332      3.591411
  C      -1.144736     -6.677957      3.077402
  H      -0.196585     -5.059917      4.169281
  H      -1.082091     -4.519494      2.742850
  H      -0.891641     -7.348694      3.912251
  H      -0.331560     -6.772877      2.335380
  H      -4.592145     -8.190583      4.920306
  H      -3.141383     -7.255750      5.271445
  H      -3.922717     -8.539101      2.605916
  H      -2.536334     -8.913007      3.649153
  H      -4.500015     -5.829181      0.156687
  H      -5.000886     -6.588295      1.677780
  H      -2.095833     -6.126567      0.748929
  H      -3.017145     -7.639888      0.581227
  C      -3.525645     -3.660374      1.276428
  C      -3.508437     -3.295957     -0.089209
  C      -2.892389     -2.104213     -0.426011
  C      -2.285667     -1.312386      0.564539
  C      -2.312367     -1.748122      1.890345
  C      -1.492921     -1.105324      2.965053
  O      -0.988876     -1.749690      3.857792
  C      -1.296208      0.445663      2.910279
  O      -1.561590      1.151110      1.986748
  Br     -0.549081      1.126840      4.581960
  N      -2.938074     -2.894538      2.222433
  C      -5.910732     -6.107481      4.205539
  C      -6.982087     -7.002300      4.439311
  C      -8.271531     -6.508935      4.319783
  C      -8.510610     -5.172093      3.977025
  C      -7.427346     -4.312305      3.796705
  C      -7.679972     -2.908014      3.395894
  O      -8.818160     -2.470205      3.230808
  C      -6.478745     -2.061564      3.190334
  O      -5.302960     -2.428899      3.377579
  Br     -6.784735     -0.281849      2.621055
  N      -6.166293     -4.782790      3.951756
  C      -2.454315     -5.094732      5.696958
  C      -1.572594     -5.628540      6.663518
  C      -2.074643     -5.903298      7.926062
  C      -3.423855     -5.670629      8.216353
  C      -4.237781     -5.086405      7.239402
  C      -5.677955     -4.880383      7.603049
  O      -6.237750     -5.610917      8.391224
  C      -6.434903     -3.628542      7.033289
  O      -5.907873     -2.667998      6.561964
  Br     -8.355990     -3.734856      7.374660
  N      -3.750707     -4.781842      6.027004
  H      -3.998091     -3.916294     -0.838054
  H      -2.871531     -1.774922     -1.464996
  H      -1.755997     -0.401061      0.302953
  H      -6.795828     -8.045967      4.684531
  H      -9.116705     -7.178170      4.484796
  H      -9.514978     -4.777259      3.844538
  H      -0.533285     -5.826496      6.406124
  H      -1.421140     -6.320510      8.692587
  H      -3.855209     -5.911443      9.185204
  N      -3.460992     -2.529112      4.941670
  H      -3.812426     -1.595071      4.754449
  H      -2.772633     -2.576726      5.685481
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.971334840218
  N      -4.095070     -4.712850      1.882357
  C      -4.216887     -5.973722      1.208673
  C      -2.865682     -6.763264      1.227021
  N      -2.401107     -7.163075      2.518698
  C      -3.192644     -8.097519      3.274213
  C      -3.900393     -7.460901      4.488802
  N      -4.596746     -6.256729      4.146852
  Mo     -4.110080     -4.071077      3.900607
  N      -2.265408     -4.862561      4.396517
  C      -1.129036     -5.231255      3.591798
  C      -1.155310     -6.695104      3.076047
  H      -0.193878     -5.080452      4.158139
  H      -1.090648     -4.536709      2.742784
  H      -0.901373     -7.369636      3.907473
  H      -0.341909     -6.787276      2.334240
  H      -4.598058     -8.194336      4.924401
  H      -3.147810     -7.260750      5.267555
  H      -3.942105     -8.538719      2.601283
  H      -2.563425     -8.925007      3.648095
  H      -4.496056     -5.830764      0.151790
  H      -5.005142     -6.575266      1.674805
  H      -2.093631     -6.144859      0.746878
  H      -3.032555     -7.645515      0.579001
  C      -3.503147     -3.661943      1.266589
  C      -3.475484     -3.302118     -0.100135
  C      -2.857104     -2.110660     -0.434809
  C      -2.267094     -1.308302      0.557650
  C      -2.307991     -1.740034      1.884126
  C      -1.506729     -1.091335      2.968710
  O      -0.960103     -1.730287      3.840365
  C      -1.377227      0.468068      2.939077
  O      -1.688378      1.178265      2.033094
  Br     -0.637007      1.146190      4.611791
  N      -2.922467     -2.892709      2.211647
  C      -5.915311     -6.098021      4.213962
  C      -6.987812     -6.989979      4.448561
  C      -8.276646     -6.496285      4.333545
  C      -8.510546     -5.158886      3.992523
  C      -7.424435     -4.302301      3.809362
  C      -7.681681     -2.905373      3.395089
  O      -8.819503     -2.465654      3.228407
  C      -6.482204     -2.064054      3.168549
  O      -5.304121     -2.415033      3.357846
  Br     -6.808479     -0.296624      2.556588
  N      -6.161780     -4.771618      3.962673
  C      -2.442761     -5.107220      5.708076
  C      -1.560039     -5.643232      6.672072
  C      -2.059632     -5.915347      7.935710
  C      -3.408222     -5.680337      8.228820
  C      -4.220142     -5.093965      7.252213
  C      -5.659615     -4.886104      7.603622
  O      -6.245437     -5.640863      8.350770
  C      -6.372992     -3.595781      7.085751
  O      -5.817626     -2.616268      6.688908
  Br     -8.316428     -3.741884      7.220868
  N      -3.733185     -4.789213      6.038885
  H      -3.959397     -3.924679     -0.850437
  H      -2.826320     -1.785432     -1.474643
  H      -1.740942     -0.395407      0.295784
  H      -6.800860     -8.033781      4.691864
  H      -9.122776     -7.163518      4.499628
  H      -9.513328     -4.761040      3.859599
  H      -0.522552     -5.845834      6.411943
  H      -1.404859     -6.332595      8.700800
  H      -3.837588     -5.919392      9.198689
  N      -3.490263     -2.524366      4.929126
  H      -3.857467     -1.598205      4.731676
  H      -2.801345     -2.551909      5.675055
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.973419363887
  N      -4.079859     -4.712103      1.876634
  C      -4.214319     -5.971577      1.202529
  C      -2.870053     -6.773869      1.220216
  N      -2.409967     -7.183090      2.510905
  C      -3.213741     -8.108190      3.264451
  C      -3.912863     -7.467690      4.482264
  N      -4.600906     -6.257673      4.144147
  Mo     -4.100120     -4.075235      3.900929
  N      -2.267559     -4.873474      4.400723
  C      -1.137492     -5.249690      3.589007
  C      -1.167916     -6.715799      3.074831
  H      -0.195694     -5.101352      4.145364
  H      -1.101893     -4.558329      2.737221
  H      -0.915021     -7.391631      3.905676
  H      -0.351379     -6.804244      2.335506
  H      -4.608777     -8.200391      4.922067
  H      -3.155045     -7.271952      5.257661
  H      -3.967413     -8.539636      2.590011
  H      -2.596120     -8.944657      3.639461
  H      -4.492377     -5.830235      0.144873
  H      -5.008966     -6.565113      1.668376
  H      -2.090888     -6.163381      0.741411
  H      -3.045921     -7.652938      0.569664
  C      -3.475352     -3.667901      1.259945
  C      -3.430810     -3.313286     -0.107811
  C      -2.810970     -2.120587     -0.438061
  C      -2.245734     -1.305279      0.558833
  C      -2.305852     -1.731856      1.886096
  C      -1.533232     -1.068799      2.980722
  O      -0.945335     -1.696511      3.834512
  C      -1.486210      0.492575      2.970195
  O      -1.851024      1.196932      2.079046
  Br     -0.769922      1.191937      4.646266
  N      -2.906333     -2.893614      2.207429
  C      -5.919366     -6.090661      4.216955
  C      -6.991156     -6.982288      4.449457
  C      -8.281033     -6.489775      4.335386
  C      -8.509894     -5.151308      3.994385
  C      -7.422105     -4.295668      3.812249
  C      -7.682475     -2.906818      3.378869
  O      -8.819925     -2.464387      3.209768
  C      -6.481652     -2.076480      3.128875
  O      -5.302013     -2.413875      3.325857
  Br     -6.815883     -0.323332      2.463154
  N      -6.156424     -4.761676      3.968492
  C      -2.434978     -5.124573      5.715808
  C      -1.548917     -5.664373      6.673637
  C      -2.043851     -5.933149      7.940373
  C      -3.391098     -5.692444      8.239484
  C      -4.204014     -5.103099      7.266071
  C      -5.639803     -4.878249      7.611150
  O      -6.255147     -5.647906      8.320168
  C      -6.297652     -3.555935      7.135245
  O      -5.704017     -2.558212      6.855624
  Br     -8.248791     -3.642099      7.208010
  N      -3.720108     -4.800790      6.049404
  H      -3.904072     -3.939039     -0.862607
  H      -2.765526     -1.800045     -1.479228
  H      -1.726110     -0.387268      0.298722
  H      -6.801820     -8.026623      4.690058
  H      -9.128317     -7.156464      4.499132
  H      -9.511378     -4.751052      3.856403
  H      -0.513462     -5.872033      6.408258
  H      -1.386381     -6.351338      8.703001
  H      -3.816256     -5.927922      9.212556
  N      -3.515888     -2.515833      4.924987
  H      -3.893573     -1.594071      4.725812
  H      -2.825835     -2.524991      5.671406
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.975166732167
  N      -4.065711     -4.715887      1.873355
  C      -4.209834     -5.972633      1.195020
  C      -2.871082     -6.784788      1.210260
  N      -2.416418     -7.203286      2.500890
  C      -3.231772     -8.120865      3.251799
  C      -3.923885     -7.476441      4.472151
  N      -4.604753     -6.261328      4.136799
  Mo     -4.095924     -4.085291      3.899025
  N      -2.278708     -4.881686      4.398521
  C      -1.151307     -5.263103      3.583064
  C      -1.180650     -6.732854      3.074433
  H      -0.206197     -5.114009      4.133823
  H      -1.118004     -4.577484      2.726615
  H      -0.930297     -7.406197      3.908107
  H      -0.358680     -6.816976      2.340051
  H      -4.619961     -8.207091      4.915269
  H      -3.161033     -7.284258      5.244183
  H      -3.990294     -8.542237      2.576503
  H      -2.624252     -8.965319      3.626916
  H      -4.487440     -5.827847      0.137498
  H      -5.009116     -6.560905      1.659674
  H      -2.086709     -6.178146      0.735003
  H      -3.052004     -7.660719      0.556614
  C      -3.451297     -3.675596      1.258428
  C      -3.385777     -3.325501     -0.109439
  C      -2.768847     -2.128491     -0.431840
  C      -2.232863     -1.301424      0.572160
  C      -2.310860     -1.725452      1.899294
  C      -1.566916     -1.046321      3.002699
  O      -0.945365     -1.661724      3.841906
  C      -1.610950      0.509633      3.016603
  O      -2.018045      1.203866      2.135668
  Br     -0.900475      1.234394      4.688547
  N      -2.897482     -2.896490      2.211919
  C      -5.923573     -6.090053      4.214394
  C      -6.992154     -6.984722      4.442786
  C      -8.284288     -6.495108      4.329304
  C      -8.510749     -5.155835      3.988039
  C      -7.424013     -4.298672      3.806342
  C      -7.686962     -2.917172      3.352568
  O      -8.824348     -2.473910      3.182163
  C      -6.483682     -2.099981      3.075052
  O      -5.304018     -2.426352      3.283616
  Br     -6.815778     -0.365014      2.348523
  N      -6.154950     -4.758942      3.968086
  C      -2.434664     -5.144187      5.717500
  C      -1.543763     -5.691710      6.664387
  C      -2.032385     -5.961965      7.934604
  C      -3.375939     -5.710899      8.244295
  C      -4.190818     -5.112638      7.278977
  C      -5.617206     -4.843553      7.627052
  O      -6.262346     -5.600039      8.324316
  C      -6.187058     -3.474609      7.208045
  O      -5.527201     -2.501337      6.999022
  Br     -8.142934     -3.438332      7.215344
  N      -3.715198     -4.815549      6.057794
  H      -3.842867     -3.955093     -0.871422
  H      -2.706594     -1.811219     -1.473578
  H      -1.722713     -0.376022      0.316759
  H      -6.798348     -8.029355      4.679849
  H      -9.131686     -7.162831      4.489761
  H      -9.511575     -4.754633      3.844481
  H      -0.510678     -5.902917      6.391481
  H      -1.371490     -6.384726      8.692140
  H      -3.794106     -5.941296      9.222327
  N      -3.547244     -2.508542      4.932049
  H      -3.930799     -1.587539      4.739889
  H      -2.858945     -2.505206      5.680557
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.976582867637
  N      -4.051496     -4.719698      1.871893
  C      -4.206142     -5.974901      1.191741
  C      -2.874279     -6.798010      1.203363
  N      -2.422656     -7.221998      2.494678
  C      -3.247999     -8.130068      3.248027
  C      -3.931461     -7.477068      4.469132
  N      -4.606657     -6.258540      4.134226
  Mo     -4.088607     -4.091277      3.896187
  N      -2.285004     -4.884299      4.391384
  C      -1.161009     -5.273706      3.572833
  C      -1.191004     -6.748078      3.074478
  H      -0.213985     -5.122816      4.120223
  H      -1.129188     -4.596301      2.709923
  H      -0.944426     -7.415712      3.913996
  H      -0.364551     -6.833428      2.344634
  H      -4.629601     -8.202234      4.918563
  H      -3.162200     -7.286894      5.235766
  H      -4.013573     -8.542964      2.575192
  H      -2.648791     -8.980979      3.623030
  H      -4.485797     -5.825175      0.135136
  H      -5.008728     -6.557158      1.658290
  H      -2.085658     -6.195691      0.729175
  H      -3.060973     -7.672553      0.549417
  C      -3.429761     -3.683203      1.258211
  C      -3.345187     -3.339121     -0.109918
  C      -2.732441     -2.137881     -0.426440
  C      -2.221389     -1.301103      0.583419
  C      -2.312271     -1.722432      1.910775
  C      -1.590991     -1.025846      3.019815
  O      -0.935449     -1.627210      3.841998
  C      -1.707960      0.522503      3.049749
  O      -2.182199      1.197307      2.187861
  Br     -1.042751      1.274054      4.731910
  N      -2.888170     -2.899398      2.217064
  C      -5.925113     -6.081749      4.219794
  C      -6.992891     -6.976078      4.450132
  C      -8.285991     -6.483465      4.345122
  C      -8.509414     -5.143473      4.002926
  C      -7.422730     -4.289046      3.810644
  C      -7.684500     -2.913065      3.336348
  O      -8.821509     -2.467168      3.172769
  C      -6.477384     -2.111761      3.021627
  O      -5.299445     -2.433554      3.238689
  Br     -6.800862     -0.399828      2.233236
  N      -6.152378     -4.748849      3.972794
  C      -2.429925     -5.155053      5.714397
  C      -1.534719     -5.711668      6.649829
  C      -2.017445     -5.985695      7.923395
  C      -3.357737     -5.729234      8.243573
  C      -4.174026     -5.118720      7.288168
  C      -5.598597     -4.824475      7.633749
  O      -6.280096     -5.596436      8.276301
  C      -6.117516     -3.430567      7.248321
  O      -5.424459     -2.462267      7.163539
  Br     -8.069035     -3.340905      7.121715
  N      -3.706843     -4.823168      6.064745
  H      -3.786845     -3.973312     -0.877780
  H      -2.655674     -1.824116     -1.468767
  H      -1.720133     -0.369126      0.332112
  H      -6.797706     -8.021429      4.684515
  H      -9.134806     -7.149184      4.508947
  H      -9.509540     -4.738671      3.860080
  H      -0.504049     -5.926662      6.369324
  H      -1.353889     -6.416994      8.674332
  H      -3.770469     -5.963007      9.223874
  N      -3.568855     -2.500847      4.939117
  H      -3.954409     -1.578876      4.755428
  H      -2.882637     -2.492088      5.689290
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.977865573926
  N      -4.034150     -4.725782      1.865683
  C      -4.196498     -5.979217      1.183948
  C      -2.872302     -6.812516      1.195081
  N      -2.424969     -7.241391      2.487002
  C      -3.259822     -8.140023      3.242215
  C      -3.937401     -7.480033      4.462658
  N      -4.610714     -6.260622      4.127552
  Mo     -4.085248     -4.100884      3.890222
  N      -2.290441     -4.888413      4.383550
  C      -1.170153     -5.284998      3.562755
  C      -1.198983     -6.763263      3.074525
  H      -0.222825     -5.130771      4.108651
  H      -1.139835     -4.614786      2.694448
  H      -0.958818     -7.425078      3.920403
  H      -0.366962     -6.852248      2.351564
  H      -4.636648     -8.200809      4.917412
  H      -3.163702     -7.290679      5.224740
  H      -4.030314     -8.545128      2.570227
  H      -2.668320     -8.996244      3.616734
  H      -4.476439     -5.823745      0.128188
  H      -5.002625     -6.556172      1.651019
  H      -2.078612     -6.214699      0.723503
  H      -3.063131     -7.685399      0.540798
  C      -3.407111     -3.690148      1.257939
  C      -3.301051     -3.349755     -0.109151
  C      -2.695597     -2.141874     -0.416123
  C      -2.214808     -1.296740      0.602023
  C      -2.320955     -1.719003      1.927769
  C      -1.627397     -1.005918      3.047439
  O      -0.935913     -1.587570      3.852582
  C      -1.828180      0.532825      3.101410
  O      -2.342763      1.186877      2.247139
  Br     -1.144341      1.308491      4.764006
  N      -2.883309     -2.902200      2.224420
  C      -5.928821     -6.079869      4.219545
  C      -6.997131     -6.972876      4.451568
  C      -8.289699     -6.476907      4.352429
  C      -8.511225     -5.137812      4.007823
  C      -7.424260     -4.286251      3.806768
  C      -7.685013     -2.915573      3.314283
  O      -8.821401     -2.467065      3.161206
  C      -6.476661     -2.126035      2.963056
  O      -5.300897     -2.441873      3.188183
  Br     -6.800040     -0.444937      2.111022
  N      -6.154732     -4.746566      3.971260
  C      -2.428351     -5.167792      5.708067
  C      -1.530927     -5.734708      6.633260
  C      -2.008219     -6.013493      7.909068
  C      -3.343174     -5.747921      8.241378
  C      -4.158616     -5.124859      7.294509
  C      -5.576798     -4.791907      7.644377
  O      -6.288417     -5.552635      8.265114
  C      -6.028118     -3.359909      7.309473
  O      -5.284989     -2.425614      7.297598
  Br     -7.965744     -3.175189      7.105153
  N      -3.701118     -4.833521      6.068904
  H      -3.722796     -3.988801     -0.884010
  H      -2.602646     -1.829196     -1.457400
  H      -1.724241     -0.356735      0.358802
  H      -6.802308     -8.018664      4.683812
  H      -9.139586     -7.140532      4.518874
  H      -9.510553     -4.730877      3.864616
  H      -0.502834     -5.953328      6.346563
  H      -1.342804     -6.454328      8.652732
  H      -3.749570     -5.981466      9.224500
  N      -3.607774     -2.504090      4.940669
  H      -4.000309     -1.584275      4.759505
  H      -2.923875     -2.488892      5.692986
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.978856311604
  N      -4.015892     -4.734053      1.857404
  C      -4.184775     -5.985400      1.173793
  C      -2.868615     -6.828273      1.186731
  N      -2.426182     -7.260020      2.479809
  C      -3.270732     -8.148575      3.237477
  C      -3.943795     -7.481653      4.455970
  N      -4.616494     -6.261841      4.119289
  Mo     -4.083903     -4.110739      3.879924
  N      -2.292780     -4.889748      4.370995
  C      -1.176206     -5.295707      3.549240
  C      -1.205309     -6.778224      3.074284
  H      -0.229522     -5.136830      4.094653
  H      -1.147005     -4.633108      2.675312
  H      -0.974589     -7.432527      3.928453
  H      -0.367052     -6.876260      2.360010
  H      -4.644965     -8.197700      4.915111
  H      -3.167411     -7.292740      5.214823
  H      -4.045015     -8.546158      2.565362
  H      -2.687149     -9.009971      3.611633
  H      -4.464109     -5.823368      0.118902
  H      -4.994681     -6.557054      1.640939
  H      -2.069278     -6.235728      0.717900
  H      -3.062701     -7.700159      0.532766
  C      -3.385440     -3.696965      1.258410
  C      -3.257806     -3.358459     -0.106446
  C      -2.659068     -2.143678     -0.402435
  C      -2.206192     -1.294024      0.624546
  C      -2.328787     -1.719288      1.947577
  C      -1.658570     -0.997268      3.079383
  O      -0.937859     -1.563468      3.869032
  C      -1.920028      0.533493      3.153888
  O      -2.500626      1.162240      2.323160
  Br     -1.275851      1.312686      4.826788
  N      -2.881400     -2.906774      2.233966
  C      -5.934127     -6.077729      4.217478
  C      -7.005128     -6.966627      4.454022
  C      -8.295694     -6.464717      4.361835
  C      -8.515593     -5.127063      4.014809
  C      -7.426452     -4.280885      3.802501
  C      -7.684823     -2.913749      3.297131
  O      -8.819968     -2.459921      3.159594
  C      -6.476844     -2.137447      2.903592
  O      -5.303106     -2.450616      3.133453
  Br     -6.805303     -0.492966      1.989579
  N      -6.159980     -4.745799      3.965973
  C      -2.425679     -5.175087      5.695690
  C      -1.525199     -5.749762      6.611843
  C      -1.994604     -6.031785      7.890321
  C      -3.323037     -5.757003      8.236992
  C      -4.139970     -5.126660      7.296813
  C      -5.549090     -4.757477      7.658830
  O      -6.280346     -5.497410      8.278947
  C      -5.947883     -3.295538      7.356101
  O      -5.162999     -2.396024      7.374374
  Br     -7.867677     -3.037944      7.101741
  N      -3.694339     -4.840204      6.067732
  H      -3.658851     -4.001887     -0.888247
  H      -2.549715     -1.830396     -1.441720
  H      -1.723593     -0.347119      0.391980
  H      -6.813969     -8.013167      4.685180
  H      -9.147069     -7.124942      4.533566
  H      -9.514162     -4.717614      3.874319
  H      -0.499573     -5.970969      6.319086
  H      -1.325676     -6.479855      8.626301
  H      -3.720768     -5.987323      9.224237
  N      -3.654277     -2.508992      4.937966
  H      -4.055264     -1.593078      4.754030
  H      -2.973433     -2.487318      5.693322
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.979728899743
  N      -3.999790     -4.742252      1.850889
  C      -4.174716     -5.991479      1.165451
  C      -2.866077     -6.842639      1.181767
  N      -2.428189     -7.274282      2.476657
  C      -3.281874     -8.152270      3.237999
  C      -3.950669     -7.478132      4.453807
  N      -4.622860     -6.257641      4.114072
  Mo     -4.083537     -4.116875      3.867950
  N      -2.291492     -4.884520      4.355286
  C      -1.178848     -5.301975      3.533152
  C      -1.210791     -6.789312      3.075234
  H      -0.232545     -5.137382      4.077078
  H      -1.151241     -4.647949      2.652948
  H      -0.990312     -7.434139      3.939090
  H      -0.366903     -6.900823      2.369837
  H      -4.654122     -8.189161      4.917027
  H      -3.172739     -7.288932      5.210441
  H      -4.059149     -8.543428      2.565629
  H      -2.706208     -9.018490      3.612657
  H      -4.453236     -5.823762      0.111345
  H      -4.988344     -6.557672      1.632934
  H      -2.061236     -6.256273      0.714483
  H      -3.063054     -7.714710      0.529350
  C      -3.367264     -3.702642      1.260973
  C      -3.220490     -3.365465     -0.101127
  C      -2.627077     -2.144493     -0.386714
  C      -2.197605     -1.292731      0.648089
  C      -2.335551     -1.721568      1.968029
  C      -1.684191     -0.996820      3.111393
  O      -0.950445     -1.554854      3.895281
  C      -1.997313      0.525533      3.209870
  O      -2.580707      1.146547      2.374534
  Br     -1.296579      1.318642      4.848230
  N      -2.882640     -2.911665      2.245538
  C      -5.939943     -6.070330      4.220019
  C      -7.014886     -6.952445      4.465508
  C      -8.302637     -6.442364      4.384060
  C      -8.521195     -5.106081      4.035185
  C      -7.428303     -4.268089      3.806526
  C      -7.683720     -2.903857      3.291265
  O      -8.816714     -2.440145      3.176428
  C      -6.478032     -2.144452      2.849967
  O      -5.305336     -2.457716      3.080122
  Br     -6.816298     -0.537531      1.881323
  N      -6.166095     -4.741098      3.963427
  C      -2.418954     -5.171418      5.680197
  C      -1.512525     -5.747894      6.588960
  C      -1.971134     -6.031840      7.870652
  C      -3.295077     -5.756615      8.230607
  C      -4.117956     -5.126295      7.295610
  C      -5.525156     -4.753780      7.668682
  O      -6.265727     -5.494604      8.274195
  C      -5.923820     -3.282106      7.369545
  O      -5.141248     -2.382664      7.433602
  Br     -7.829971     -3.037511      7.051060
  N      -3.684270     -4.839989      6.062847
  H      -3.602846     -4.012735     -0.888605
  H      -2.503300     -1.829721     -1.423677
  H      -1.721041     -0.340090      0.426599
  H      -6.829894     -7.999915      4.696864
  H      -9.155560     -7.097948      4.565221
  H      -9.519193     -4.693553      3.901782
  H      -0.488893     -5.969041      6.289978
  H      -1.296343     -6.483387      8.598931
  H      -3.684212     -5.988759      9.220496
  N      -3.701227     -2.508359      4.931315
  H      -4.110097     -1.597346      4.739423
  H      -3.024586     -2.479122      5.690726
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.980641024662
  N      -3.982144     -4.750110      1.841789
  C      -4.164538     -5.996644      1.153551
  C      -2.863621     -6.857423      1.176031
  N      -2.432881     -7.288552      2.473880
  C      -3.296996     -8.155753      3.236720
  C      -3.961651     -7.474893      4.449861
  N      -4.630262     -6.252160      4.106663
  Mo     -4.083235     -4.121182      3.853039
  N      -2.290306     -4.877941      4.340339
  C      -1.182484     -5.309225      3.517095
  C      -1.219129     -6.801410      3.077077
  H      -0.234129     -5.140068      4.055747
  H      -1.156825     -4.664751      2.629944
  H      -1.008737     -7.436763      3.950347
  H      -0.369117     -6.925753      2.381098
  H      -4.667095     -8.181985      4.915916
  H      -3.183149     -7.285722      5.206041
  H      -4.075997     -8.540622      2.562801
  H      -2.731214     -9.027518      3.613994
  H      -4.439407     -5.825587      0.099036
  H      -4.984176     -6.555882      1.619152
  H      -2.051981     -6.279325      0.710184
  H      -3.064256     -7.729814      0.525097
  C      -3.344972     -3.708730      1.259815
  C      -3.178253     -3.371940     -0.099318
  C      -2.586078     -2.146952     -0.373734
  C      -2.177659     -1.293499      0.668394
  C      -2.334207     -1.724737      1.985213
  C      -1.704917     -1.000385      3.140791
  O      -0.957091     -1.549640      3.917844
  C      -2.054289      0.513481      3.251751
  O      -2.676372      1.118056      2.431610
  Br     -1.367011      1.310629      4.890893
  N      -2.879833     -2.917439      2.252960
  C      -5.947291     -6.060885      4.219253
  C      -7.024823     -6.936981      4.472864
  C      -8.310922     -6.420850      4.400496
  C      -8.527367     -5.085028      4.049884
  C      -7.430798     -4.254246      3.807461
  C      -7.684745     -2.894249      3.282526
  O      -8.814566     -2.416455      3.193576
  C      -6.482247     -2.156136      2.795555
  O      -5.308571     -2.466263      3.023168
  Br     -6.832347     -0.584603      1.775469
  N      -6.171052     -4.733744      3.956498
  C      -2.411096     -5.164847      5.666772
  C      -1.497119     -5.739760      6.569150
  C      -1.944906     -6.024108      7.854042
  C      -3.266724     -5.750961      8.223764
  C      -4.096454     -5.122281      7.293634
  C      -5.502092     -4.758090      7.675883
  O      -6.238210     -5.500191      8.284807
  C      -5.897433     -3.277739      7.405746
  O      -5.114328     -2.381819      7.504215
  Br     -7.797573     -3.026463      7.079808
  N      -3.673075     -4.835841      6.056589
  H      -3.544001     -4.021352     -0.892632
  H      -2.446817     -1.830676     -1.408240
  H      -1.704112     -0.337019      0.456815
  H      -6.844626     -7.985160      4.704813
  H      -9.164959     -7.072720      4.589652
  H      -9.524785     -4.669696      3.922313
  H      -0.475434     -5.960614      6.263597
  H      -1.264020     -6.476357      8.576158
  H      -3.648840     -5.985588      9.215665
  N      -3.752078     -2.500353      4.916840
  H      -4.163306     -1.594331      4.707378
  H      -3.083258     -2.456767      5.682875
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.981624529844
  N      -3.967619     -4.759105      1.832972
  C      -4.155922     -6.001834      1.139701
  C      -2.861838     -6.871303      1.170627
  N      -2.439611     -7.299387      2.472523
  C      -3.312686     -8.157496      3.236243
  C      -3.975144     -7.471272      4.446340
  N      -4.640173     -6.246299      4.098394
  Mo     -4.087120     -4.125506      3.835869
  N      -2.288737     -4.870699      4.323784
  C      -1.185516     -5.314548      3.499196
  C      -1.227895     -6.810937      3.077647
  H      -0.233645     -5.141096      4.030092
  H      -1.162660     -4.679165      2.605484
  H      -1.025398     -7.436787      3.959643
  H      -0.372822     -6.947895      2.389760
  H      -4.681867     -8.176073      4.913766
  H      -3.198141     -7.280274      5.204333
  H      -4.091574     -8.538890      2.560251
  H      -2.756007     -9.033769      3.617946
  H      -4.424570     -5.828590      0.083914
  H      -4.982935     -6.554427      1.600691
  H      -2.043374     -6.302140      0.705745
  H      -3.065437     -7.744578      0.521294
  C      -3.324842     -3.714834      1.260166
  C      -3.140689     -3.375226     -0.095434
  C      -2.546908     -2.147909     -0.356746
  C      -2.153062     -1.296596      0.693122
  C      -2.328075     -1.730789      2.006369
  C      -1.717263     -1.014327      3.174214
  O      -0.967082     -1.563771      3.949491
  C      -2.084254      0.493055      3.297293
  O      -2.735711      1.090616      2.494184
  Br     -1.413904      1.282306      4.946149
  N      -2.878450     -2.925595      2.263065
  C      -5.957568     -6.052781      4.216578
  C      -7.036441     -6.923542      4.478106
  C      -8.321949     -6.403437      4.413089
  C      -8.536729     -5.067280      4.062271
  C      -7.436700     -4.242185      3.809115
  C      -7.690215     -2.885617      3.279778
  O      -8.816249     -2.392426      3.216228
  C      -6.492757     -2.171215      2.749518
  O      -5.316225     -2.477512      2.968823
  Br     -6.856913     -0.629148      1.687987
  N      -6.178516     -4.727596      3.947119
  C      -2.401812     -5.155761      5.651692
  C      -1.477181     -5.725138      6.547471
  C      -1.911426     -6.006305      7.836732
  C      -3.231748     -5.734242      8.215964
  C      -4.072140     -5.111324      7.291055
  C      -5.470371     -4.754748      7.693092
  O      -6.193840     -5.496772      8.318489
  C      -5.883946     -3.281906      7.419557
  O      -5.112952     -2.374304      7.506761
  Br     -7.788826     -3.056511      7.113348
  N      -3.660497     -4.828005      6.047155
  H      -3.493080     -4.024339     -0.894922
  H      -2.393614     -1.827903     -1.388252
  H      -1.677448     -0.338914      0.491477
  H      -6.860501     -7.972171      4.711820
  H      -9.176258     -7.052979      4.609171
  H      -9.534064     -4.650100      3.941150
  H      -0.457724     -5.944553      6.233412
  H      -1.222273     -6.453460      8.554214
  H      -3.604891     -5.965526      9.212052
  N      -3.809233     -2.489928      4.900961
  H      -4.226419     -1.591451      4.672231
  H      -3.152542     -2.428195      5.676692
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.982525548017
  N      -3.954662     -4.767904      1.823362
  C      -4.147974     -6.006867      1.125319
  C      -2.860816     -6.885168      1.164830
  N      -2.446724     -7.308020      2.471205
  C      -3.326548     -8.157575      3.237143
  C      -3.986915     -7.465012      4.443757
  N      -4.650259     -6.239266      4.090499
  Mo     -4.092708     -4.128818      3.817388
  N      -2.286291     -4.863441      4.306497
  C      -1.188276     -5.318249      3.480100
  C      -1.235787     -6.818412      3.076157
  H      -0.232467     -5.140512      4.002473
  H      -1.168813     -4.691973      2.579965
  H      -1.038686     -7.435141      3.965894
  H      -0.377269     -6.966657      2.394426
  H      -4.694101     -8.167466      4.913950
  H      -3.211073     -7.270466      5.202477
  H      -4.105690     -8.537820      2.560747
  H      -2.776954     -9.036688      3.623680
  H      -4.409716     -5.831408      0.068089
  H      -4.982468     -6.553040      1.581034
  H      -2.036183     -6.325021      0.699860
  H      -3.067483     -7.759912      0.518129
  C      -3.305541     -3.721362      1.260178
  C      -3.105398     -3.377827     -0.091764
  C      -2.508570     -2.149309     -0.338977
  C      -2.126960     -1.301913      0.719385
  C      -2.320274     -1.738781      2.028723
  C      -1.728211     -1.030597      3.209615
  O      -0.983366     -1.583351      3.987737
  C      -2.103338      0.472463      3.340479
  O      -2.763992      1.068740      2.543739
  Br     -1.434002      1.260658      4.990703
  N      -2.877009     -2.934592      2.272825
  C      -5.967983     -6.044094      4.215192
  C      -7.046903     -6.910333      4.485696
  C      -8.332326     -6.386744      4.429148
  C      -8.545829     -5.050306      4.078332
  C      -7.443980     -4.229908      3.813281
  C      -7.697237     -2.876670      3.279146
  O      -8.818806     -2.369288      3.239484
  C      -6.506208     -2.186613      2.706019
  O      -5.326334     -2.488406      2.912490
  Br     -6.884881     -0.673588      1.605053
  N      -6.186869     -4.720161      3.938567
  C      -2.391437     -5.144176      5.636491
  C      -1.456555     -5.706860      6.526607
  C      -1.879027     -5.984204      7.820155
  C      -3.199064     -5.715421      8.205816
  C      -4.049526     -5.098938      7.285578
  C      -5.444607     -4.758537      7.701945
  O      -6.147586     -5.506325      8.345136
  C      -5.883771     -3.294926      7.435930
  O      -5.130783     -2.371841      7.518375
  Br     -7.796840     -3.101174      7.154054
  N      -3.647469     -4.817496      6.036821
  H      -3.446545     -4.025182     -0.897486
  H      -2.342053     -1.824240     -1.366974
  H      -1.647567     -0.344009      0.527350
  H      -6.873958     -7.959019      4.721782
  H      -9.186366     -7.034381      4.632548
  H      -9.543280     -4.631395      3.964568
  H      -0.439253     -5.924219      6.204293
  H      -1.182943     -6.425658      8.534439
  H      -3.565688     -5.945723      9.204635
  N      -3.866387     -2.480985      4.882521
  H      -4.286591     -1.589696      4.632066
  H      -3.224802     -2.401184      5.669338
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.983375786565
  N      -3.942848     -4.776342      1.813819
  C      -4.140497     -6.011399      1.110662
  C      -2.860427     -6.898787      1.156951
  N      -2.453360     -7.316554      2.467284
  C      -3.337900     -8.158719      3.235885
  C      -3.995582     -7.459852      4.439667
  N      -4.659471     -6.234527      4.082422
  Mo     -4.099799     -4.133947      3.799972
  N      -2.284654     -4.859516      4.289995
  C      -1.192076     -5.322895      3.461406
  C      -1.242740     -6.826299      3.071692
  H      -0.232739     -5.141115      3.976075
  H      -1.176079     -4.705143      2.555415
  H      -1.049240     -7.435572      3.967473
  H      -0.382031     -6.983083      2.394313
  H      -4.702617     -8.159862      4.913764
  H      -3.219594     -7.261614      5.197283
  H      -4.118447     -8.538193      2.560564
  H      -2.793376     -9.039748      3.625853
  H      -4.395633     -5.831839      0.052393
  H      -4.981835     -6.552096      1.560803
  H      -2.030484     -6.346763      0.691586
  H      -3.070434     -7.774825      0.513031
  C      -3.287348     -3.727626      1.261225
  C      -3.072139     -3.378160     -0.086583
  C      -2.472464     -2.148336     -0.318644
  C      -2.103127     -1.306390      0.749124
  C      -2.313857     -1.747176      2.053947
  C      -1.739850     -1.046220      3.248112
  O      -1.002537     -1.603543      4.030197
  C      -2.123385      0.452428      3.386996
  O      -2.787758      1.048330      2.593174
  Br     -1.454742      1.241616      5.038334
  N      -2.876026     -2.943741      2.283553
  C      -5.977532     -6.038521      4.214494
  C      -7.055157     -6.901917      4.493634
  C      -8.340867     -6.375664      4.446185
  C      -8.553851     -5.039288      4.096011
  C      -7.452201     -4.222012      3.819025
  C      -7.705337     -2.871544      3.279375
  O      -8.821934     -2.351764      3.262538
  C      -6.521776     -2.204264      2.665246
  O      -5.338608     -2.501352      2.855834
  Br     -6.916101     -0.720440      1.527017
  N      -6.195665     -4.715416      3.931557
  C      -2.381891     -5.135588      5.622134
  C      -1.438993     -5.693529      6.506943
  C      -1.851738     -5.966452      7.804735
  C      -3.169941     -5.697274      8.196917
  C      -4.028291     -5.084949      7.281284
  C      -5.418884     -4.746460      7.711621
  O      -6.108896     -5.495834      8.368026
  C      -5.873767     -3.291114      7.444351
  O      -5.131772     -2.358547      7.518017
  Br     -7.792893     -3.115956      7.175017
  N      -3.635116     -4.807834      6.028291
  H      -3.402839     -4.022377     -0.899133
  H      -2.293258     -1.816673     -1.342490
  H      -1.620039     -0.348242      0.566925
  H      -6.883263     -7.950452      4.731386
  H      -9.194221     -7.022014      4.656382
  H      -9.551537     -4.618763      3.989557
  H      -0.424078     -5.910027      6.176722
  H      -1.150378     -6.403283      8.516656
  H      -3.530217     -5.923774      9.199051
  N      -3.923787     -2.478256      4.866292
  H      -4.344540     -1.592959      4.595430
  H      -3.299517     -2.382364      5.665243
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.984184163142
  N      -3.931534     -4.783761      1.803357
  C      -4.133449     -6.015275      1.095720
  C      -2.860521     -6.912017      1.147816
  N      -2.459030     -7.324627      2.461623
  C      -3.346443     -8.160431      3.233465
  C      -4.000529     -7.455265      4.435244
  N      -4.666511     -6.231539      4.074831
  Mo     -4.107332     -4.140095      3.783388
  N      -2.283246     -4.858794      4.275452
  C      -1.195895     -5.328667      3.444921
  C      -1.248152     -6.834708      3.065383
  H      -0.233700     -5.143442      3.953259
  H      -1.182908     -4.718770      2.533692
  H      -1.056983     -7.438689      3.965300
  H      -0.386472     -6.997291      2.390565
  H      -4.706879     -8.152522      4.914463
  H      -3.222933     -7.253278      5.189943
  H      -4.129571     -8.539203      2.560628
  H      -2.805262     -9.042579      3.625649
  H      -4.382246     -5.830571      0.036713
  H      -4.981020     -6.550925      1.540521
  H      -2.025970     -6.367833      0.681309
  H      -3.074533     -7.789565      0.507499
  C      -3.269767     -3.733470      1.261304
  C      -3.040634     -3.376505     -0.082065
  C      -2.438033     -2.145455     -0.299322
  C      -2.080551     -1.309562      0.777657
  C      -2.308251     -1.754836      2.077678
  C      -1.752852     -1.058878      3.284925
  O      -1.027526     -1.621380      4.074539
  C      -2.142497      0.436459      3.427856
  O      -2.802961      1.032906      2.631407
  Br     -1.476574      1.228239      5.080268
  N      -2.874336     -2.951806      2.292236
  C      -5.985080     -6.034922      4.214774
  C      -7.060482     -6.896584      4.502817
  C      -8.346547     -6.367950      4.465591
  C      -8.559576     -5.031842      4.116865
  C      -7.459640     -4.216794      3.827436
  C      -7.712468     -2.867660      3.284060
  O      -8.823877     -2.337358      3.288720
  C      -6.538063     -2.221820      2.629007
  O      -5.351544     -2.515010      2.799122
  Br     -6.951910     -0.765411      1.459410
  N      -6.203415     -4.712512      3.926279
  C      -2.373199     -5.128767      5.609345
  C      -1.425275     -5.683435      6.490633
  C      -1.831657     -5.951796      7.791919
  C      -3.147619     -5.681102      8.189186
  C      -4.010688     -5.070866      7.276756
  C      -5.399952     -4.730992      7.714305
  O      -6.082027     -5.482707      8.376866
  C      -5.860425     -3.278986      7.453313
  O      -5.123389     -2.343016      7.532000
  Br     -7.782385     -3.107967      7.183022
  N      -3.623730     -4.798108      6.021306
  H      -3.361780     -4.016664     -0.901587
  H      -2.246941     -1.806807     -1.318721
  H      -1.594443     -0.351116      0.604718
  H      -6.887892     -7.944720      4.741650
  H      -9.198998     -7.013081      4.682779
  H      -9.557358     -4.609182      4.018545
  H      -0.412529     -5.900264      6.154246
  H      -1.127331     -6.385780      8.502577
  H      -3.503435     -5.904340      9.193725
  N      -3.977733     -2.480535      4.849743
  H      -4.395404     -1.599574      4.559164
  H      -3.372087     -2.370609      5.661228
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.984948629570
  N      -3.920573     -4.790034      1.792904
  C      -4.126369     -6.018292      1.080869
  C      -2.860167     -6.923750      1.137921
  N      -2.463088     -7.332185      2.454513
  C      -3.352510     -8.163276      3.228917
  C      -4.002634     -7.453304      4.429950
  N      -4.671316     -6.231424      4.067659
  Mo     -4.115466     -4.148366      3.768749
  N      -2.283871     -4.860798      4.263529
  C      -1.200187     -5.335030      3.431997
  C      -1.252244     -6.843031      3.058762
  H      -0.236516     -5.146663      3.936531
  H      -1.189337     -4.731834      2.516389
  H      -1.063412     -7.443709      3.961337
  H      -0.389782     -7.008885      2.385891
  H      -4.708058     -8.148044      4.914177
  H      -3.222521     -7.248364      5.180920
  H      -4.138715     -8.540239      2.558590
  H      -2.813775     -9.046577      3.621699
  H      -4.369283     -5.827512      0.021512
  H      -4.979324     -6.549591      1.520742
  H      -2.021513     -6.386751      0.670294
  H      -3.078297     -7.802814      0.501408
  C      -3.253612     -3.738079      1.261086
  C      -3.010699     -3.372449     -0.077392
  C      -2.406239     -2.139722     -0.280979
  C      -2.061209     -1.309620      0.804317
  C      -2.304732     -1.760698      2.099305
  C      -1.767051     -1.067912      3.318073
  O      -1.053098     -1.634404      4.115367
  C      -2.159828      0.425701      3.460313
  O      -2.815635      1.021503      2.659529
  Br     -1.496876      1.220699      5.112579
  N      -2.872913     -2.958147      2.299469
  C      -5.990569     -6.034782      4.215142
  C      -7.063449     -6.895420      4.511742
  C      -8.349670     -6.364557      4.485122
  C      -8.563477     -5.028832      4.138417
  C      -7.465742     -4.215656      3.836718
  C      -7.718087     -2.866776      3.291548
  O      -8.823298     -2.325394      3.320776
  C      -6.554297     -2.239620      2.597446
  O      -5.364863     -2.531264      2.744359
  Br     -6.991577     -0.807771      1.404455
  N      -6.210037     -4.713660      3.922063
  C      -2.367482     -5.124653      5.598524
  C      -1.417082     -5.677888      6.477732
  C      -1.819270     -5.942077      7.781574
  C      -3.132328     -5.668379      8.184006
  C      -3.997393     -5.058060      7.273681
  C      -5.385693     -4.710150      7.715196
  O      -6.069381     -5.462177      8.375534
  C      -5.839113     -3.255503      7.462140
  O      -5.098054     -2.323961      7.554576
  Br     -7.758532     -3.072308      7.177342
  N      -3.615247     -4.789826      6.016471
  H      -3.321784     -4.008408     -0.904013
  H      -2.204047     -1.794655     -1.296007
  H      -1.573600     -0.350298      0.640534
  H      -6.889166     -7.943109      4.750949
  H      -9.201203     -7.008476      4.709153
  H      -9.561155     -4.603763      4.048412
  H      -0.406147     -5.896354      6.137175
  H      -1.113270     -6.375129      8.491120
  H      -3.484200     -5.888029      9.190712
  N      -4.029957     -2.487130      4.834424
  H      -4.441407     -1.608687      4.526272
  H      -3.442554     -2.366062      5.657794
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.985705204308
  N      -3.909993     -4.794969      1.781942
  C      -4.119383     -6.020462      1.065949
  C      -2.859356     -6.933952      1.128081
  N      -2.465971     -7.338715      2.447050
  C      -3.356661     -8.166791      3.223131
  C      -4.002637     -7.453629      4.424613
  N      -4.673748     -6.233425      4.061178
  Mo     -4.123812     -4.158142      3.755306
  N      -2.286041     -4.865237      4.254242
  C      -1.204070     -5.341921      3.422878
  C      -1.255100     -6.851079      3.052464
  H      -0.240071     -5.151067      3.925887
  H      -1.194254     -4.743910      2.503931
  H      -1.068491     -7.450523      3.956242
  H      -0.392116     -7.018102      2.380781
  H      -4.706889     -8.146324      4.913389
  H      -3.219645     -7.246291      5.171692
  H      -4.145964     -8.541167      2.554980
  H      -2.819810     -9.051355      3.615472
  H      -4.356362     -5.824009      0.006271
  H      -4.977332     -6.547591      1.501184
  H      -2.016816     -6.404043      0.659214
  H      -3.081796     -7.814698      0.495677
  C      -3.238466     -3.741736      1.259201
  C      -2.981917     -3.367153     -0.074209
  C      -2.375895     -2.132989     -0.266165
  C      -2.042968     -1.307527      0.825761
  C      -2.301388     -1.764519      2.115968
  C      -1.780776     -1.073059      3.344188
  O      -1.083921     -1.643963      4.153656
  C      -2.175569      0.419652      3.483018
  O      -2.824865      1.015034      2.676416
  Br     -1.524362      1.214975      5.139324
  N      -2.870598     -2.962406      2.303521
  C      -5.993990     -6.037082      4.215447
  C      -7.064361     -6.896697      4.520670
  C      -8.350476     -6.363463      4.504549
  C      -8.565204     -5.027856      4.160496
  C      -7.469436     -4.216512      3.847376
  C      -7.720586     -2.866255      3.304802
  O      -8.819153     -2.313998      3.359080
  C      -6.569189     -2.255905      2.572756
  O      -5.377451     -2.549381      2.692114
  Br     -7.033386     -0.842825      1.366898
  N      -6.214670     -4.717650      3.918603
  C      -2.364310     -5.122222      5.589584
  C      -1.413337     -5.675040      6.468371
  C      -1.813371     -5.935112      7.773774
  C      -3.123921     -5.658081      8.180450
  C      -3.988735     -5.046483      7.270869
  C      -5.376898     -4.689702      7.712650
  O      -6.067841     -5.441683      8.364807
  C      -5.814995     -3.227974      7.472803
  O      -5.064488     -2.306252      7.587769
  Br     -7.727771     -3.021197      7.167552
  N      -3.609416     -4.782035      6.012640
  H      -3.282785     -3.999189     -0.907655
  H      -2.163558     -1.783161     -1.277402
  H      -1.554745     -0.347220      0.670214
  H      -6.888041     -7.943882      4.760211
  H      -9.201277     -7.005913      4.735341
  H      -9.562496     -4.599858      4.079399
  H      -0.403717     -5.896286      6.125808
  H      -1.106747     -6.368377      8.482619
  H      -3.472922     -5.874639      9.188761
  N      -4.078555     -2.495580      4.818239
  H      -4.481520     -1.618346      4.494314
  H      -3.507593     -2.365460      5.651876
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.986488170664
  N      -3.900384     -4.798063      1.771579
  C      -4.112267     -6.021192      1.051512
  C      -2.857536     -6.941418      1.118792
  N      -2.467622     -7.343514      2.439730
  C      -3.359018     -8.170982      3.215829
  C      -4.001329     -7.457298      4.419130
  N      -4.674490     -6.238236      4.055633
  Mo     -4.133514     -4.170140      3.743902
  N      -2.290956     -4.871443      4.247796
  C      -1.208059     -5.348233      3.417890
  C      -1.257038     -6.857652      3.047325
  H      -0.245141     -5.155157      3.921985
  H      -1.198216     -4.753343      2.496940
  H      -1.072831     -7.457614      3.951164
  H      -0.393295     -7.024045      2.376639
  H      -4.704201     -8.148986      4.911159
  H      -3.215677     -7.248256      5.162863
  H      -4.150901     -8.541869      2.548810
  H      -2.823581     -9.057181      3.606413
  H      -4.343216     -5.819587     -0.008497
  H      -4.974759     -6.544704      1.482141
  H      -2.011280     -6.417961      0.649223
  H      -3.083807     -7.823690      0.490022
  C      -3.225407     -3.743483      1.256926
  C      -2.954460     -3.360243     -0.071246
  C      -2.347992     -2.124599     -0.253770
  C      -2.027391     -1.302267      0.843074
  C      -2.299188     -1.765582      2.128835
  C      -1.794508     -1.073959      3.364022
  O      -1.112989     -1.646889      4.185215
  C      -2.181467      0.421562      3.491943
  O      -2.822922      1.016450      2.678380
  Br     -1.534463      1.220349      5.147186
  N      -2.868549     -2.963956      2.306023
  C      -5.995973     -6.043247      4.215806
  C      -7.063930     -6.901708      4.529553
  C      -8.349719     -6.366090      4.523444
  C      -8.565722     -5.030355      4.182450
  C      -7.471431     -4.220703      3.859015
  C      -7.721118     -2.868244      3.322362
  O      -8.811862     -2.304019      3.405131
  C      -6.583268     -2.271349      2.555489
  O      -5.390343     -2.570598      2.643965
  Br     -7.075291     -0.868534      1.349295
  N      -6.218079     -4.725929      3.916209
  C      -2.365022     -5.121720      5.582825
  C      -1.414610     -5.674890      6.462397
  C      -1.813760     -5.931231      7.768451
  C      -3.122460     -5.650908      8.178702
  C      -3.985661     -5.037632      7.268843
  C      -5.373260     -4.671061      7.709318
  O      -6.075970     -5.420973      8.350201
  C      -5.791435     -3.199840      7.481974
  O      -5.027820     -2.291668      7.620577
  Br     -7.694380     -2.963474      7.155739
  N      -3.607789     -4.775984      6.009957
  H      -3.243954     -3.989173     -0.911222
  H      -2.126377     -1.772092     -1.262026
  H      -1.539811     -0.340526      0.695273
  H      -6.885687     -7.948393      4.769624
  H      -9.199913     -7.007004      4.760715
  H      -9.562548     -4.599562      4.110343
  H      -0.405682     -5.899454      6.119906
  H      -1.106901     -6.365292      8.476709
  H      -3.469114     -5.864658      9.188324
  N      -4.126487     -2.505471      4.802895
  H      -4.520296     -1.628596      4.465928
  H      -3.569855     -2.368852      5.645281
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.987303786722
  N      -3.890936     -4.799465      1.761327
  C      -4.104842     -6.020826      1.037639
  C      -2.855133     -6.947173      1.110381
  N      -2.469094     -7.347427      2.433080
  C      -3.361326     -8.175678      3.207738
  C      -4.000257     -7.463523      4.413791
  N      -4.674007     -6.244416      4.050766
  Mo     -4.142738     -4.183387      3.733150
  N      -2.296897     -4.878694      4.242091
  C      -1.211143     -5.354741      3.414607
  C      -1.258711     -6.863718      3.042960
  H      -0.250135     -5.160001      3.921380
  H      -1.200295     -4.761048      2.492878
  H      -1.077045     -7.464994      3.946378
  H      -0.394112     -7.029434      2.373234
  H      -4.701885     -8.154924      4.907737
  H      -3.212517     -7.253569      5.155182
  H      -4.155066     -8.542279      2.540636
  H      -2.827701     -9.064186      3.595856
  H      -4.329664     -5.815645     -0.022928
  H      -4.971909     -6.540405      1.463897
  H      -2.004896     -6.430283      0.640618
  H      -3.085177     -7.830585      0.484542
  C      -3.212561     -3.744144      1.252997
  C      -2.925380     -3.354733     -0.070107
  C      -2.318106     -2.118398     -0.245820
  C      -2.010431     -1.296507      0.853768
  C      -2.295882     -1.764709      2.135641
  C      -1.807949     -1.071650      3.375956
  O      -1.151704     -1.647096      4.215791
  C      -2.191638      0.425948      3.494449
  O      -2.825770      1.019922      2.674172
  Br     -1.565792      1.223715      5.156993
  N      -2.864954     -2.963422      2.305388
  C      -5.996648     -6.050882      4.216327
  C      -7.063107     -6.906536      4.539296
  C      -8.347928     -6.367357      4.542381
  C      -8.564167     -5.031081      4.204144
  C      -7.469881     -4.224087      3.871454
  C      -7.716890     -2.868872      3.343845
  O      -8.799056     -2.292063      3.454824
  C      -6.593338     -2.284221      2.544408
  O      -5.400934     -2.593937      2.599057
  Br     -7.110906     -0.882577      1.348948
  N      -6.218917     -4.735577      3.914753
  C      -2.367611     -5.122186      5.576690
  C      -1.417926     -5.676062      6.457588
  C      -1.816374     -5.928560      7.763803
  C      -3.124083     -5.644783      8.176816
  C      -3.985245     -5.030044      7.266237
  C      -5.370999     -4.655353      7.705857
  O      -6.086213     -5.401594      8.336232
  C      -5.768698     -3.173898      7.491857
  O      -4.990992     -2.280338      7.651088
  Br     -7.661275     -2.907210      7.152153
  N      -3.608044     -4.770483      6.006481
  H      -3.202396     -3.982085     -0.915708
  H      -2.086861     -1.766591     -1.252140
  H      -1.523862     -0.333393      0.712858
  H      -6.884684     -7.952858      4.780774
  H      -9.198110     -7.005867      4.786247
  H      -9.560251     -4.597218      4.141166
  H      -0.409389     -5.904649      6.116505
  H      -1.109223     -6.363511      8.471373
  H      -3.468711     -5.855857      9.187592
  N      -4.171558     -2.514157      4.785550
  H      -4.555858     -1.637267      4.437397
  H      -3.628193     -2.373785      5.635993
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.988137222907
  N      -3.882945     -4.799172      1.752795
  C      -4.097028     -6.019010      1.025127
  C      -2.851577     -6.950091      1.103088
  N      -2.470229     -7.349423      2.427476
  C      -3.363057     -8.180462      3.198896
  C      -4.000388     -7.472568      4.408086
  N      -4.674631     -6.252776      4.046355
  Mo     -4.153534     -4.197934      3.723867
  N      -2.304462     -4.885449      4.236994
  C      -1.214287     -5.359144      3.412311
  C      -1.260270     -6.867071      3.039459
  H      -0.255695     -5.162629      3.922628
  H      -1.202116     -4.764447      2.491199
  H      -1.080405     -7.469736      3.942340
  H      -0.394541     -7.032115      2.370797
  H      -4.700516     -8.165228      4.902120
  H      -3.211916     -7.261776      5.148763
  H      -4.157221     -8.543064      2.530178
  H      -2.831005     -9.071540      3.583956
  H      -4.315684     -5.811402     -0.036212
  H      -4.968499     -6.535305      1.446546
  H      -1.997389     -6.438875      0.634170
  H      -3.084243     -7.833849      0.478479
  C      -3.201495     -3.742823      1.250008
  C      -2.895661     -3.349777     -0.068154
  C      -2.287974     -2.113072     -0.238347
  C      -1.994484     -1.289743      0.862829
  C      -2.293621     -1.761818      2.140993
  C      -1.823415     -1.067673      3.385690
  O      -1.188968     -1.642491      4.242081
  C      -2.188052      0.437252      3.486358
  O      -2.810413      1.031410      2.657205
  Br     -1.567205      1.241026      5.146917
  N      -2.862506     -2.960939      2.305184
  C      -5.998208     -6.061703      4.217235
  C      -7.063681     -6.913382      4.549746
  C      -8.347252     -6.369901      4.561552
  C      -8.562986     -5.032582      4.226283
  C      -7.467834     -4.228531      3.885565
  C      -7.711761     -2.870376      3.368996
  O      -8.784576     -2.280647      3.508135
  C      -6.602763     -2.296612      2.540006
  O      -5.412775     -2.620317      2.558766
  Br     -7.140902     -0.888030      1.363027
  N      -6.219941     -4.747619      3.915124
  C      -2.372738     -5.122984      5.571538
  C      -1.422742     -5.676954      6.453453
  C      -1.819875     -5.925854      7.759847
  C      -3.127681     -5.639302      8.174382
  C      -3.987918     -5.024837      7.263143
  C      -5.370048     -4.644815      7.704210
  O      -6.093947     -5.385991      8.330259
  C      -5.754542     -3.156414      7.496879
  O      -4.966435     -2.272576      7.663666
  Br     -7.640929     -2.870542      7.156555
  N      -3.611242     -4.766387      6.002268
  H      -3.158561     -3.977099     -0.918569
  H      -2.046134     -1.764312     -1.243291
  H      -1.509314     -0.325046      0.728851
  H      -6.886937     -7.959632      4.793021
  H      -9.197598     -7.005767      4.811872
  H      -9.558456     -4.596214      4.172708
  H      -0.414375     -5.908941      6.114028
  H      -1.111880     -6.360630      8.466790
  H      -3.470459     -5.847609      9.186316
  N      -4.219271     -2.522466      4.768275
  H      -4.595574     -1.646124      4.410484
  H      -3.689214     -2.380506      5.626720
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.988980249420
  N      -3.875199     -4.798833      1.744470
  C      -4.089000     -6.017373      1.013349
  C      -2.847838     -6.953007      1.095988
  N      -2.471687     -7.351297      2.422215
  C      -3.364984     -8.184973      3.190356
  C      -4.001600     -7.481361      4.401932
  N      -4.676766     -6.260946      4.041518
  Mo     -4.163208     -4.211469      3.713468
  N      -2.310026     -4.890959      4.229642
  C      -1.216244     -5.362911      3.407378
  C      -1.261690     -6.869921      3.034944
  H      -0.259511     -5.164931      3.920420
  H      -1.202611     -4.766716      2.487220
  H      -1.082629     -7.472895      3.937871
  H      -0.395241     -7.035830      2.367106
  H      -4.700103     -8.175595      4.895846
  H      -3.213091     -7.269209      5.142473
  H      -4.158978     -8.544569      2.519842
  H      -2.834394     -9.078416      3.572653
  H      -4.301867     -5.808141     -0.048859
  H      -4.964836     -6.530395      1.429928
  H      -1.989788     -6.447254      0.628099
  H      -3.082733     -7.836554      0.471736
  C      -3.189711     -3.741962      1.246405
  C      -2.863719     -3.348508     -0.067154
  C      -2.254189     -2.112382     -0.232357
  C      -1.975473     -1.286330      0.869727
  C      -2.289830     -1.759581      2.144337
  C      -1.838538     -1.065085      3.394180
  O      -1.239119     -1.642354      4.273165
  C      -2.189153      0.445829      3.482108
  O      -2.796571      1.041431      2.643283
  Br     -1.588501      1.251352      5.149000
  N      -2.859303     -2.958855      2.303841
  C      -6.000641     -6.071621      4.218836
  C      -7.065834     -6.917569      4.562181
  C      -8.347537     -6.368059      4.583125
  C      -8.560942     -5.029390      4.250440
  C      -7.464470     -4.229466      3.901344
  C      -7.703700     -2.868023      3.395478
  O      -8.765658     -2.264489      3.561778
  C      -6.609113     -2.306755      2.538021
  O      -5.423794     -2.647337      2.519119
  Br     -7.161902     -0.887683      1.380261
  N      -6.220534     -4.757469      3.916695
  C      -2.376429     -5.122033      5.564985
  C      -1.425215     -5.675278      6.447246
  C      -1.820378     -5.920012      7.754438
  C      -3.128706     -5.631005      8.169006
  C      -3.989323     -5.018132      7.257595
  C      -5.367616     -4.636958      7.702423
  O      -6.093539     -5.375604      8.329462
  C      -5.748789     -3.145679      7.501173
  O      -4.956394     -2.264833      7.665885
  Br     -7.635601     -2.853274      7.173937
  N      -3.613166     -4.760531      5.995412
  H      -3.112500     -3.977027     -0.921151
  H      -1.999934     -1.768171     -1.235857
  H      -1.490539     -0.320781      0.741976
  H      -6.892937     -7.964006      4.807693
  H      -9.198386     -7.000353      4.840665
  H      -9.555588     -4.590154      4.206940
  H      -0.417448     -5.910554      6.108320
  H      -1.111556     -6.353670      8.461211
  H      -3.470192     -5.836430      9.181987
  N      -4.265145     -2.529484      4.747717
  H      -4.634354     -1.654485      4.379913
  H      -3.747991     -2.386092      5.613634
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.989846439728
  N      -3.868515     -4.797955      1.737604
  C      -4.080476     -6.015239      1.002913
  C      -2.842939     -6.954365      1.088951
  N      -2.472386     -7.352316      2.416946
  C      -3.365596     -8.189484      3.181229
  C      -4.003321     -7.491106      4.394463
  N      -4.681275     -6.270822      4.036180
  Mo     -4.173000     -4.224297      3.703398
  N      -2.314830     -4.894606      4.221041
  C      -1.218003     -5.364618      3.401042
  C      -1.262618     -6.870883      3.029912
  H      -0.262917     -5.165312      3.916657
  H      -1.202472     -4.766195      2.482332
  H      -1.083481     -7.473038      3.933512
  H      -0.395426     -7.038467      2.363099
  H      -4.699731     -8.187927      4.887647
  H      -3.215601     -7.276845      5.135512
  H      -4.158567     -8.547290      2.508509
  H      -2.835556     -9.084812      3.560461
  H      -4.288283     -5.804088     -0.060000
  H      -4.960041     -6.526179      1.414369
  H      -1.981525     -6.452543      0.622906
  H      -3.078637     -7.836893      0.463492
  C      -3.178915     -3.740476      1.244003
  C      -2.830932     -3.349692     -0.065122
  C      -2.219240     -2.114348     -0.225473
  C      -1.956795     -1.284657      0.877212
  C      -2.287145     -1.756911      2.148299
  C      -1.856055     -1.062284      3.404123
  O      -1.292569     -1.641020      4.304708
  C      -2.181482      0.457678      3.474609
  O      -2.768199      1.055502      2.623380
  Br     -1.588246      1.270380      5.141071
  N      -2.857595     -2.956364      2.303640
  C      -6.004668     -6.083156      4.221350
  C      -7.069991     -6.922495      4.576291
  C      -8.349376     -6.365959      4.607037
  C      -8.559402     -5.025713      4.277162
  C      -7.461917     -4.230328      3.919956
  C      -7.695341     -2.864636      3.425062
  O      -8.745820     -2.248168      3.616436
  C      -6.615246     -2.316809      2.539987
  O      -5.436884     -2.676325      2.482215
  Br     -7.177083     -0.883947      1.401805
  N      -6.222525     -4.767383      3.920673
  C      -2.380610     -5.119873      5.557903
  C      -1.427707     -5.672050      6.439619
  C      -1.820827     -5.913138      7.748087
  C      -3.129868     -5.622134      8.161045
  C      -3.991896     -5.011640      7.249978
  C      -5.366372     -4.631293      7.700501
  O      -6.088701     -5.369784      8.332757
  C      -5.752814     -3.141047      7.503109
  O      -4.961998     -2.256879      7.656434
  Br     -7.646107     -2.853217      7.199819
  N      -3.616092     -4.754333      5.986686
  H      -3.065061     -3.980777     -0.921491
  H      -1.950606     -1.775460     -1.227076
  H      -1.471912     -0.318388      0.755236
  H      -6.902595     -7.969457      4.823664
  H      -9.200656     -6.994406      4.872248
  H      -9.553276     -4.583786      4.244624
  H      -0.420876     -5.909902      6.099869
  H      -1.111559     -6.345137      8.455266
  H      -3.470923     -5.824724      9.174842
  N      -4.311392     -2.536667      4.726274
  H      -4.675051     -1.663672      4.348919
  H      -3.806458     -2.392255      5.599108
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.990712128279
  N      -3.862142     -4.797744      1.731138
  C      -4.071945     -6.013563      0.992815
  C      -2.837532     -6.955668      1.081011
  N      -2.472069     -7.353408      2.410604
  C      -3.364543     -8.194073      3.171560
  C      -4.004183     -7.500296      4.385624
  N      -4.687113     -6.281547      4.029925
  Mo     -4.181623     -4.235571      3.692830
  N      -2.317589     -4.897020      4.211205
  C      -1.219093     -5.365809      3.393459
  C      -1.262566     -6.871911      3.023742
  H      -0.265287     -5.165754      3.911376
  H      -1.200939     -4.766024      2.475671
  H      -1.083251     -7.472493      3.928462
  H      -0.394770     -7.041503      2.358044
  H      -4.698146     -8.199871      4.878520
  H      -3.217170     -7.283148      5.126751
  H      -4.156616     -8.551134      2.497286
  H      -2.833956     -9.090461      3.547703
  H      -4.275659     -5.799052     -0.070326
  H      -4.954431     -6.523530      1.399297
  H      -1.973450     -6.456484      0.616965
  H      -3.073217     -7.837050      0.454076
  C      -3.168298     -3.739688      1.242484
  C      -2.798983     -3.352877     -0.062263
  C      -2.184731     -2.118281     -0.217505
  C      -1.938530     -1.285488      0.885953
  C      -2.284953     -1.755114      2.153634
  C      -1.873433     -1.059645      3.415766
  O      -1.351589     -1.641340      4.338618
  C      -2.173298      0.468482      3.469576
  O      -2.737891      1.068476      2.605620
  Br     -1.586075      1.287818      5.135549
  N      -2.856786     -2.954700      2.304423
  C      -6.009244     -6.094565      4.224587
  C      -7.074657     -6.927457      4.591733
  C      -8.351363     -6.363618      4.633448
  C      -8.557800     -5.021909      4.306621
  C      -7.460325     -4.231320      3.940750
  C      -7.686600     -2.860245      3.455490
  O      -8.723748     -2.230731      3.672259
  C      -6.620661     -2.326508      2.543639
  O      -5.451547     -2.706373      2.446091
  Br     -7.188648     -0.879147      1.423947
  N      -6.225639     -4.776541      3.926235
  C      -2.383777     -5.116384      5.549565
  C      -1.430203     -5.667799      6.430698
  C      -1.822434     -5.905387      7.740577
  C      -3.131557     -5.612113      8.150950
  C      -3.994619     -5.003321      7.240092
  C      -5.366941     -4.622972      7.695808
  O      -6.083205     -5.363973      8.332966
  C      -5.760958     -3.135650      7.503174
  O      -4.974575     -2.245940      7.643604
  Br     -7.662801     -2.855281      7.226089
  N      -3.618487     -4.746507      5.976280
  H      -3.019418     -3.986934     -0.920089
  H      -1.900874     -1.783731     -1.216336
  H      -1.453078     -0.318986      0.768625
  H      -6.912638     -7.975042      4.840181
  H      -9.202765     -6.988222      4.906880
  H      -9.550710     -4.576951      4.285614
  H      -0.424711     -5.908216      6.089069
  H      -1.113938     -6.336119      8.449093
  H      -3.473316     -5.811771      9.165203
  N      -4.354785     -2.544797      4.704180
  H      -4.713258     -1.673870      4.317354
  H      -3.862843     -2.398560      5.584050
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.991559848622
  N      -3.856132     -4.797790      1.725365
  C      -4.063370     -6.011952      0.983086
  C      -2.831128     -6.955991      1.072529
  N      -2.470014     -7.353961      2.403354
  C      -3.361340     -8.198684      3.161008
  C      -4.003872     -7.509450      4.375436
  N      -4.693449     -6.293458      4.022823
  Mo     -4.189209     -4.245215      3.682773
  N      -2.319347     -4.898208      4.201746
  C      -1.219623     -5.366348      3.386991
  C      -1.261270     -6.872783      3.017844
  H      -0.267260     -5.166267      3.907851
  H      -1.197623     -4.766316      2.469415
  H      -1.082899     -7.471715      3.923877
  H      -0.392404     -7.043893      2.353955
  H      -4.695192     -8.212209      4.867860
  H      -3.217577     -7.289171      5.116546
  H      -4.152488     -8.555465      2.485360
  H      -2.829207     -9.095410      3.533994
  H      -4.264026     -5.792440     -0.079694
  H      -4.947701     -6.522315      1.385005
  H      -1.965101     -6.457800      0.610930
  H      -3.065764     -7.836425      0.444110
  C      -3.158642     -3.738989      1.242416
  C      -2.769642     -3.356782     -0.058040
  C      -2.153062     -2.122578     -0.208609
  C      -1.922655     -1.287216      0.895565
  C      -2.284450     -1.753200      2.160282
  C      -1.890880     -1.054588      3.427385
  O      -1.409736     -1.638302      4.370658
  C      -2.159690      0.481362      3.460936
  O      -2.703943      1.082297      2.584951
  Br     -1.564740      1.309266      5.120132
  N      -2.857690     -2.952920      2.306687
  C      -6.013661     -6.106175      4.228227
  C      -7.079044     -6.933659      4.607576
  C      -8.352811     -6.363210      4.661128
  C      -8.556610     -5.020093      4.337907
  C      -7.460006     -4.234119      3.963649
  C      -7.677927     -2.856382      3.488069
  O      -8.701510     -2.215407      3.728617
  C      -6.626141     -2.336229      2.550206
  O      -5.468453     -2.737844      2.412407
  Br     -7.199655     -0.872930      1.451294
  N      -6.229926     -4.786121      3.933666
  C      -2.387203     -5.112145      5.540736
  C      -1.434742     -5.663657      6.422072
  C      -1.827951     -5.898595      7.732721
  C      -3.136635     -5.603319      8.140130
  C      -3.999450     -4.994955      7.228715
  C      -5.371819     -4.613756      7.687967
  O      -6.082139     -5.359017      8.327365
  C      -5.771952     -3.129246      7.501095
  O      -4.989266     -2.234847      7.628525
  Br     -7.681445     -2.854786      7.251121
  N      -3.621823     -4.738075      5.965181
  H      -2.977434     -3.994202     -0.916508
  H      -1.854093     -1.791238     -1.204024
  H      -1.436533     -0.320723      0.781398
  H      -6.921122     -7.981934      4.855816
  H      -9.203873     -6.984474      4.942890
  H      -9.548312     -4.571766      4.328805
  H      -0.430569     -5.906643      6.078618
  H      -1.121492     -6.329080      8.443305
  H      -3.480294     -5.800696      9.154256
  N      -4.394578     -2.553504      4.683083
  H      -4.747535     -1.684254      4.287232
  H      -3.916852     -2.404415      5.570244
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.992382368069
  N      -3.850317     -4.797821      1.720006
  C      -4.054853     -6.010335      0.973648
  C      -2.823786     -6.955173      1.064144
  N      -2.466320     -7.353567      2.395855
  C      -3.356523     -8.202925      3.149980
  C      -4.002745     -7.518413      4.364605
  N      -4.699252     -6.305737      4.014957
  Mo     -4.195616     -4.252977      3.673496
  N      -2.320907     -4.898201      4.193483
  C      -1.219527     -5.366137      3.382711
  C      -1.258966     -6.873216      3.013220
  H      -0.268952     -5.166633      3.907233
  H      -1.192712     -4.767015      2.464589
  H      -1.083149     -7.470965      3.920474
  H      -0.388292     -7.044789      2.351965
  H      -4.691338     -8.224868      4.855943
  H      -3.217419     -7.295177      5.106078
  H      -4.146447     -8.559472      2.472668
  H      -2.822382     -9.099469      3.520208
  H      -4.253265     -5.785153     -0.088359
  H      -4.940128     -6.521950      1.371757
  H      -1.956320     -6.456816      0.605335
  H      -3.056662     -7.835188      0.434693
  C      -3.150055     -3.738114      1.243206
  C      -2.743845     -3.360573     -0.053207
  C      -2.125014     -2.126691     -0.200155
  C      -1.909046     -1.289002      0.904341
  C      -2.285484     -1.750642      2.166716
  C      -1.906688     -1.046566      3.436141
  O      -1.466702     -1.631393      4.398848
  C      -2.141522      0.495605      3.447532
  O      -2.671262      1.096387      2.562481
  Br     -1.527701      1.331449      5.095372
  N      -2.860229     -2.950343      2.309519
  C      -6.017015     -6.117105      4.232151
  C      -7.082085     -6.940601      4.623470
  C      -8.352769     -6.365021      4.689409
  C      -8.555692     -5.020528      4.369957
  C      -7.460433     -4.238788      3.987540
  C      -7.669946     -2.854538      3.520556
  O      -8.679468     -2.202741      3.784744
  C      -6.631543     -2.346098      2.559112
  O      -5.487260     -2.770652      2.381734
  Br     -7.209992     -0.864571      1.485665
  N      -6.234490     -4.796070      3.942706
  C      -2.391376     -5.107529      5.531904
  C      -1.441879     -5.660121      6.414932
  C      -1.838125     -5.893558      7.725103
  C      -3.146453     -5.596947      8.129461
  C      -4.007113     -4.987578      7.216337
  C      -5.381329     -4.605760      7.676763
  O      -6.088547     -5.356418      8.313324
  C      -5.782872     -3.122059      7.498170
  O      -4.999835     -2.226512      7.614520
  Br     -7.696650     -2.847499      7.275476
  N      -3.626527     -4.729564      5.953866
  H      -2.940442     -4.001503     -0.911682
  H      -1.811914     -1.797907     -1.191978
  H      -1.421843     -0.322964      0.791752
  H      -6.926152     -7.989500      4.870363
  H      -9.202961     -6.983662      4.979452
  H      -9.545965     -4.568771      4.372356
  H      -0.438591     -5.905792      6.070942
  H      -1.134667     -6.324919      8.438166
  H      -3.493130     -5.793237      9.142745
  N      -4.429797     -2.561203      4.663145
  H      -4.776214     -1.693068      4.258658
  H      -3.967482     -2.407751      5.557713
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.993184214569
  N      -3.844824     -4.797668      1.715311
  C      -4.046037     -6.008762      0.964972
  C      -2.815005     -6.952966      1.056642
  N      -2.460927     -7.351831      2.389044
  C      -3.350314     -8.206486      3.139023
  C      -4.001549     -7.527283      4.353547
  N      -4.704562     -6.318011      4.006224
  Mo     -4.200862     -4.258342      3.665394
  N      -2.322834     -4.896668      4.186645
  C      -1.218767     -5.364343      3.380803
  C      -1.255792     -6.872208      3.010594
  H      -0.270324     -5.165691      3.909493
  H      -1.186684     -4.766762      2.461729
  H      -1.083798     -7.469242      3.918935
  H      -0.382436     -7.042984      2.352793
  H      -4.687273     -8.238324      4.842626
  H      -3.218074     -7.301330      5.096500
  H      -4.138067     -8.563061      2.459152
  H      -2.813931     -9.102351      3.507388
  H      -4.242812     -5.778369     -0.096133
  H      -4.931496     -6.522295      1.360060
  H      -1.946503     -6.453391      0.601061
  H      -3.045294     -7.833024      0.426409
  C      -3.143057     -3.736676      1.244610
  C      -2.722519     -3.363825     -0.048358
  C      -2.101467     -2.130457     -0.192912
  C      -1.898151     -1.290377      0.911492
  C      -2.288534     -1.746945      2.172130
  C      -1.921395     -1.035691      3.441010
  O      -1.522661     -1.620093      4.422288
  C      -2.116031      0.511268      3.428124
  O      -2.637434      1.111949      2.537722
  Br     -1.468522      1.354125      5.058620
  N      -2.864965     -2.946479      2.312540
  C      -6.019238     -6.127140      4.236310
  C      -7.083670     -6.948203      4.639102
  C      -8.351266     -6.369401      4.717762
  C      -8.555251     -5.023363      4.402209
  C      -7.461536     -4.245171      4.012282
  C      -7.663498     -2.855270      3.553198
  O      -8.660792     -2.194787      3.837541
  C      -6.637465     -2.356601      2.571147
  O      -5.508096     -2.804621      2.356060
  Br     -7.218789     -0.854397      1.527737
  N      -6.239026     -4.806126      3.953704
  C      -2.396930     -5.102852      5.523504
  C      -1.451769     -5.657252      6.409768
  C      -1.853102     -5.890655      7.718031
  C      -3.161979     -5.593719      8.118661
  C      -4.018654     -4.982348      7.202684
  C      -5.395633     -4.601284      7.662100
  O      -6.103183     -5.358287      8.290461
  C      -5.793827     -3.116101      7.494944
  O      -5.005704     -2.223219      7.600565
  Br     -7.708533     -2.834751      7.302886
  N      -3.633344     -4.721781      5.942109
  H      -2.909725     -4.008318     -0.906257
  H      -1.775768     -1.803924     -1.181345
  H      -1.409513     -0.325165      0.799186
  H      -6.927594     -7.997691      4.883478
  H      -9.200010     -6.986282      5.015879
  H      -9.544049     -4.568552      4.415567
  H      -0.448624     -5.905398      6.067176
  H      -1.153354     -6.323659      8.433894
  H      -3.512931     -5.790376      9.130296
  N      -4.458888     -2.566072      4.644564
  H      -4.797257     -1.698598      4.231343
  H      -4.012078     -2.406455      5.545997
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.993950184215
  N      -3.839410     -4.797836      1.710670
  C      -4.036604     -6.007909      0.956856
  C      -2.804761     -6.950399      1.050417
  N      -2.454149     -7.349261      2.383590
  C      -3.343175     -8.209414      3.128819
  C      -4.000332     -7.535816      4.342954
  N      -4.708440     -6.329404      3.996500
  Mo     -4.205721     -4.262289      3.658169
  N      -2.325804     -4.894862      4.181487
  C      -1.217591     -5.361305      3.381001
  C      -1.251865     -6.869733      3.009936
  H      -0.271631     -5.162853      3.913975
  H      -1.181028     -4.765163      2.461041
  H      -1.083966     -7.466801      3.918900
  H      -0.375300     -7.038200      2.355771
  H      -4.683188     -8.251941      4.828794
  H      -3.219743     -7.307406      5.088621
  H      -4.127720     -8.566242      2.445425
  H      -2.804766     -9.104309      3.496587
  H      -4.231655     -5.774058     -0.103680
  H      -4.922007     -6.523352      1.349525
  H      -1.935371     -6.449414      0.598047
  H      -3.032189     -7.830940      0.419799
  C      -3.137669     -3.734844      1.245534
  C      -2.706421     -3.365289     -0.044739
  C      -2.084015     -2.132453     -0.187887
  C      -1.890835     -1.290076      0.916222
  C      -2.293373     -1.742278      2.175487
  C      -1.934686     -1.023892      3.441558
  O      -1.576697     -1.606301      4.440219
  C      -2.086425      0.526001      3.406167
  O      -2.606713      1.128201      2.515759
  Br     -1.394217      1.372757      5.015495
  N      -2.871466     -2.941572      2.314482
  C      -6.019875     -6.136167      4.240282
  C      -7.082812     -6.956229      4.653910
  C      -8.347585     -6.375718      4.745722
  C      -8.554153     -5.027826      4.434255
  C      -7.462044     -4.252242      4.036746
  C      -7.657952     -2.858435      3.584305
  O      -8.643805     -2.189531      3.887333
  C      -6.643121     -2.367606      2.584835
  O      -5.530026     -2.839322      2.334316
  Br     -7.223406     -0.842960      1.574484
  N      -6.242344     -4.816144      3.965582
  C      -2.404067     -5.099147      5.516310
  C      -1.464108     -5.655592      6.407430
  C      -1.872372     -5.889956      7.712495
  C      -3.183261     -5.593419      8.108242
  C      -4.034253     -4.979639      7.188370
  C      -5.413700     -4.599850      7.644168
  O      -6.127018     -5.362375      8.258735
  C      -5.802372     -3.110085      7.491248
  O      -5.003348     -2.224895      7.587440
  Br     -7.714071     -2.812739      7.332133
  N      -3.642352     -4.715624      5.930398
  H      -2.885854     -4.012843     -0.902029
  H      -1.748602     -1.807929     -1.173699
  H      -1.400918     -0.325699      0.803904
  H      -6.924663     -8.006178      4.895100
  H      -9.194492     -6.991410      5.051708
  H      -9.541558     -4.570602      4.457953
  H      -0.460074     -5.905986      6.069060
  H      -1.176694     -6.324808      8.431379
  H      -3.539368     -5.791491      9.117647
  N      -4.482563     -2.568413      4.627165
  H      -4.811248     -1.701331      4.204739
  H      -4.050967     -2.401570      5.534851
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.994664429214
  N      -3.834029     -4.798366      1.706687
  C      -4.025589     -6.008031      0.950393
  C      -2.792083     -6.947599      1.046036
  N      -2.445622     -7.346275      2.380205
  C      -3.334868     -8.211597      3.120130
  C      -3.999792     -7.543523      4.332595
  N      -4.712234     -6.339549      3.985627
  Mo     -4.209599     -4.263823      3.651855
  N      -2.328902     -4.891945      4.176835
  C      -1.215726     -5.356247      3.381843
  C      -1.246910     -6.865136      3.011120
  H      -0.272425     -5.157085      3.919005
  H      -1.175571     -4.760651      2.461598
  H      -1.082386     -7.461730      3.920944
  H      -0.366839     -7.031128      2.360815
  H      -4.680060     -8.265028      4.814193
  H      -3.223634     -7.312573      5.082534
  H      -4.114729     -8.569711      2.432143
  H      -2.794612     -9.105120      3.488735
  H      -4.218932     -5.772812     -0.110057
  H      -4.910613     -6.525755      1.340934
  H      -1.922067     -6.444568      0.597156
  H      -3.015798     -7.828430      0.414437
  C      -3.134159     -3.732763      1.245642
  C      -2.695197     -3.366622     -0.043117
  C      -2.072395     -2.134298     -0.185797
  C      -1.887217     -1.289344      0.917832
  C      -2.299659     -1.736911      2.176142
  C      -1.946998     -1.012661      3.438741
  O      -1.627538     -1.591397      4.453112
  C      -2.054715      0.538992      3.384162
  O      -2.581294      1.144554      2.499608
  Br     -1.303393      1.387242      4.966126
  N      -2.879637     -2.936046      2.314952
  C      -6.019846     -6.143851      4.244510
  C      -7.080913     -6.963285      4.668663
  C      -8.342809     -6.381477      4.774228
  C      -8.552047     -5.031642      4.466816
  C      -7.461883     -4.258003      4.061703
  C      -7.653851     -2.862035      3.614270
  O      -8.631169     -2.186810      3.930696
  C      -6.648399     -2.378290      2.601087
  O      -5.551911     -2.872839      2.318905
  Br     -7.220637     -0.830517      1.622177
  N      -6.244519     -4.824234      3.979146
  C      -2.412551     -5.096119      5.509980
  C      -1.477952     -5.654511      6.406243
  C      -1.894512     -5.891169      7.707551
  C      -3.208803     -5.595846      8.096014
  C      -4.053679     -4.979942      7.172056
  C      -5.434987     -4.602840      7.623049
  O      -6.155882     -5.371464      8.220743
  C      -5.813656     -3.107786      7.487867
  O      -5.003026     -2.231033      7.571169
  Br     -7.722316     -2.792587      7.371115
  N      -3.653374     -4.711485      5.917440
  H      -2.868462     -4.017353     -0.899259
  H      -1.729676     -1.811931     -1.169800
  H      -1.396112     -0.325730      0.805452
  H      -6.920813     -8.013831      4.906060
  H      -9.187680     -6.996076      5.088108
  H      -9.538398     -4.573011      4.500654
  H      -0.472310     -5.906339      6.073771
  H      -1.203383     -6.327728      8.429840
  H      -3.571155     -5.796408      9.102606
  N      -4.497983     -2.566900      4.610658
  H      -4.814349     -1.700076      4.177845
  H      -4.079716     -2.393329      5.523486
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.995329331199
  N      -3.827930     -4.800612      1.701687
  C      -4.013192     -6.010083      0.943571
  C      -2.777684     -6.946473      1.042177
  N      -2.435424     -7.344229      2.377623
  C      -3.325167     -8.213911      3.112203
  C      -3.997979     -7.550399      4.322371
  N      -4.713447     -6.348223      3.973091
  Mo     -4.214749     -4.266757      3.645488
  N      -2.333274     -4.891433      4.173922
  C      -1.214160     -5.351387      3.383948
  C      -1.240516     -6.860227      3.012949
  H      -0.274009     -5.149485      3.925321
  H      -1.172466     -4.755433      2.463970
  H      -1.077966     -7.457129      3.922915
  H      -0.357258     -7.022363      2.365702
  H      -4.676401     -8.276295      4.799840
  H      -3.226781     -7.316977      5.076967
  H      -4.100022     -8.573567      2.419499
  H      -2.783582     -9.106004      3.482707
  H      -4.203873     -5.775154     -0.117372
  H      -4.898081     -6.529946      1.331707
  H      -1.907107     -6.441904      0.596127
  H      -2.998021     -7.827792      0.409989
  C      -3.131821     -3.731146      1.244062
  C      -2.689431     -3.364669     -0.043810
  C      -2.068997     -2.131777     -0.186033
  C      -1.888874     -1.285553      0.917692
  C      -2.306919     -1.731906      2.175064
  C      -1.957517     -1.003623      3.434082
  O      -1.671189     -1.577175      4.461761
  C      -2.025956      0.548546      3.364671
  O      -2.566744      1.158790      2.491953
  Br     -1.208527      1.395617      4.914800
  N      -2.888131     -2.931115      2.313263
  C      -6.018013     -6.151324      4.247749
  C      -7.075646     -6.970629      4.682091
  C      -8.334939     -6.386656      4.802900
  C      -8.546269     -5.034529      4.500765
  C      -7.458457     -4.262039      4.086570
  C      -7.646176     -2.864432      3.644013
  O      -8.613587     -2.180964      3.974907
  C      -6.651301     -2.388427      2.616283
  O      -5.573367     -2.906597      2.303214
  Br     -7.211555     -0.819181      1.666002
  N      -6.243878     -4.832109      3.991898
  C      -2.422501     -5.095716      5.505822
  C      -1.494017     -5.655507      6.408438
  C      -1.920549     -5.894403      7.705525
  C      -3.239065     -5.600325      8.084999
  C      -4.076702     -4.982462      7.156307
  C      -5.459387     -4.605049      7.598679
  O      -6.194390     -5.376933      8.174161
  C      -5.821550     -3.101805      7.483451
  O      -4.995232     -2.238193      7.558575
  Br     -7.724152     -2.759751      7.405630
  N      -3.666234     -4.710127      5.905616
  H      -2.857034     -4.017332     -0.899659
  H      -1.723549     -1.810366     -1.169418
  H      -1.397960     -0.321774      0.806536
  H      -6.913358     -8.021735      4.915494
  H      -9.177935     -6.999682      5.124888
  H      -9.531461     -4.574544      4.545644
  H      -0.485764     -5.908390      6.084765
  H      -1.234359     -6.332255      8.431722
  H      -3.607832     -5.803390      9.088720
  N      -4.512100     -2.567009      4.595620
  H      -4.814935     -1.700336      4.152340
  H      -4.107533     -2.388646      5.513864
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.995939664526
  N      -3.822143     -4.802705      1.698560
  C      -3.999379     -6.012435      0.939635
  C      -2.760884     -6.944230      1.040042
  N      -2.423213     -7.342011      2.376640
  C      -3.314052     -8.215069      3.106080
  C      -3.997278     -7.555312      4.311668
  N      -4.716856     -6.355416      3.959952
  Mo     -4.217378     -4.265601      3.640417
  N      -2.335512     -4.887801      4.170054
  C      -1.211511     -5.343983      3.385214
  C      -1.232872     -6.853291      3.015913
  H      -0.274388     -5.139509      3.930886
  H      -1.167596     -4.746963      2.466030
  H      -1.071651     -7.448268      3.927411
  H      -0.346305     -7.013646      2.372556
  H      -4.674709     -8.285343      4.784323
  H      -3.232338     -7.319142      5.072027
  H      -4.082679     -8.578023      2.408195
  H      -2.770999     -9.105131      3.479435
  H      -4.188501     -5.778149     -0.121750
  H      -4.883082     -6.536040      1.325484
  H      -1.890491     -6.436103      0.597746
  H      -2.975955     -7.825188      0.405585
  C      -3.131465     -3.729345      1.242407
  C      -2.687271     -3.365337     -0.045953
  C      -2.069166     -2.131821     -0.188564
  C      -1.892686     -1.284243      0.915158
  C      -2.314223     -1.727210      2.172286
  C      -1.965116     -0.996648      3.428952
  O      -1.708544     -1.564916      4.467835
  C      -1.996020      0.555748      3.347012
  O      -2.557060      1.171302      2.491121
  Br     -1.098892      1.398802      4.855882
  N      -2.897385     -2.926499      2.311169
  C      -6.016830     -6.156658      4.252503
  C      -7.071883     -6.974686      4.697407
  C      -8.327720     -6.388006      4.833846
  C      -8.539951     -5.034566      4.535960
  C      -7.455482     -4.263317      4.113073
  C      -7.642400     -2.865490      3.671385
  O      -8.604155     -2.178012      4.009475
  C      -6.654284     -2.397022      2.634744
  O      -5.592431     -2.935269      2.297021
  Br     -7.197330     -0.809086      1.705043
  N      -6.242996     -4.835547      4.007871
  C      -2.432393     -5.094512      5.501073
  C      -1.509714     -5.655528      6.408269
  C      -1.946646     -5.898406      7.701552
  C      -3.269257     -5.606516      8.069902
  C      -4.101101     -4.987236      7.137326
  C      -5.485915     -4.611784      7.572266
  O      -6.229801     -5.390632      8.126655
  C      -5.840175     -3.104040      7.479015
  O      -5.006700     -2.245969      7.536539
  Br     -7.741733     -2.748372      7.452530
  N      -3.679686     -4.710115      5.891203
  H      -2.851185     -4.020955     -0.900121
  H      -1.721604     -1.811332     -1.171504
  H      -1.401261     -0.320648      0.804539
  H      -6.910182     -8.026862      4.926158
  H      -9.168621     -6.999366      5.164220
  H      -9.524542     -4.574437      4.591526
  H      -0.499066     -5.907944      6.091911
  H      -1.266152     -6.337539      8.432156
  H      -3.645423     -5.813075      9.070240
  N      -4.515610     -2.562474      4.582256
  H      -4.802162     -1.695949      4.127778
  H      -4.121984     -2.381531      5.504794
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.996517239253
  N      -3.814442     -4.808022      1.692838
  C      -3.984161     -6.017503      0.932917
  C      -2.742469     -6.944919      1.036622
  N      -2.408414     -7.341674      2.374534
  C      -3.300753     -8.216617      3.099366
  C      -3.993051     -7.558922      4.300321
  N      -4.715066     -6.360453      3.944191
  Mo     -4.223111     -4.269280      3.634435
  N      -2.339950     -4.888978      4.169408
  C      -1.210071     -5.338202      3.388756
  C      -1.222965     -6.847203      3.018493
  H      -0.276797     -5.128315      3.938903
  H      -1.166836     -4.739723      2.470531
  H      -1.061608     -7.442305      3.929941
  H      -0.333625     -7.002869      2.377761
  H      -4.670874     -8.290972      4.768982
  H      -3.233923     -7.320429      5.065842
  H      -4.063845     -8.582371      2.396923
  H      -2.757290     -9.104929      3.476462
  H      -4.170110     -5.784508     -0.129336
  H      -4.867140     -6.544728      1.315670
  H      -1.872317     -6.434344      0.596722
  H      -2.953388     -7.826327      0.401395
  C      -3.131678     -3.728546      1.238498
  C      -2.692363     -3.359238     -0.050572
  C      -2.081097     -2.122776     -0.192513
  C      -1.903936     -1.277295      0.912924
  C      -2.322528     -1.724275      2.169565
  C      -1.968698     -0.994545      3.424207
  O      -1.729902     -1.557871      4.470313
  C      -1.969813      0.557196      3.333532
  O      -2.562823      1.178666      2.503857
  Br     -0.982552      1.392979      4.790126
  N      -2.905853     -2.924019      2.306727
  C      -6.012158     -6.162277      4.255309
  C      -7.061974     -6.979591      4.710700
  C      -8.314684     -6.388373      4.865526
  C      -8.526864     -5.033162      4.574393
  C      -7.446149     -4.262365      4.140099
  C      -7.629709     -2.863606      3.700666
  O      -8.582081     -2.168085      4.050647
  C      -6.654717     -2.405911      2.647711
  O      -5.611754     -2.966150      2.284468
  Br     -7.185151     -0.806610      1.731538
  N      -6.237184     -4.840056      4.021229
  C      -2.444097     -5.097177      5.500053
  C      -1.529155     -5.658072      6.414834
  C      -1.979049     -5.903803      7.703424
  C      -3.306021     -5.614183      8.059554
  C      -4.129639     -4.993586      7.121302
  C      -5.517174     -4.613937      7.541121
  O      -6.281404     -5.394466      8.063767
  C      -5.849877     -3.096662      7.474368
  O      -5.001333     -2.253229      7.531728
  Br     -7.744547     -2.711478      7.477582
  N      -3.695161     -4.713514      5.880343
  H      -2.852519     -4.014984     -0.905364
  H      -1.738540     -1.799995     -1.176480
  H      -1.414423     -0.312285      0.805366
  H      -6.900388     -8.032743      4.934558
  H      -9.153712     -6.997278      5.204934
  H      -9.510109     -4.571812      4.643038
  H      -0.514690     -5.909743      6.110356
  H      -1.304790     -6.343552      8.439311
  H      -3.689324     -5.823595      9.056686
  N      -4.526571     -2.564678      4.571006
  H      -4.797925     -1.698588      4.106245
  H      -4.147657     -2.383548      5.499658
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.997040190197
  N      -3.809310     -4.810258      1.690231
  C      -3.970308     -6.020135      0.930097
  C      -2.723645     -6.940809      1.035080
  N      -2.392536     -7.339174      2.373331
  C      -3.286084     -8.216832      3.093472
  C      -3.989920     -7.562131      4.288614
  N      -4.716365     -6.366361      3.929636
  Mo     -4.225513     -4.268127      3.631498
  N      -2.341737     -4.886395      4.169391
  C      -1.207017     -5.330010      3.394190
  C      -1.212502     -6.839179      3.022582
  H      -0.277488     -5.117974      3.950086
  H      -1.160738     -4.729200      2.477613
  H      -1.052047     -7.433196      3.934953
  H      -0.319980     -6.992011      2.385728
  H      -4.668434     -8.297056      4.751873
  H      -3.237463     -7.321376      5.060169
  H      -4.042556     -8.587045      2.386106
  H      -2.740964     -9.102521      3.474074
  H      -4.155514     -5.787587     -0.132409
  H      -4.850674     -6.553385      1.310482
  H      -1.854972     -6.424071      0.599516
  H      -2.927508     -7.821596      0.396779
  C      -3.134686     -3.726086      1.235376
  C      -2.699505     -3.357039     -0.055622
  C      -2.092557     -2.118755     -0.199532
  C      -1.914041     -1.273756      0.906010
  C      -2.329103     -1.719728      2.163809
  C      -1.966822     -0.989358      3.415748
  O      -1.747634     -1.547019      4.469248
  C      -1.935321      0.561306      3.312806
  O      -2.560754      1.189337      2.512433
  Br     -0.847736      1.384463      4.703985
  N      -2.913373     -2.919601      2.302745
  C      -6.008530     -6.167185      4.260431
  C      -7.055194     -6.982504      4.726729
  C      -8.303840     -6.387606      4.898423
  C      -8.515892     -5.031710      4.612220
  C      -7.439268     -4.261689      4.169347
  C      -7.623372     -2.862377      3.729304
  O      -8.571488     -2.164711      4.085095
  C      -6.654350     -2.411438      2.669827
  O      -5.625913     -2.988005      2.286916
  Br     -7.169308     -0.799322      1.767458
  N      -6.232401     -4.841508      4.039440
  C      -2.456028     -5.098463      5.498086
  C      -1.548530     -5.659522      6.418537
  C      -2.011434     -5.909616      7.702489
  C      -3.342075     -5.623104      8.045811
  C      -4.159268     -5.001678      7.102375
  C      -5.551284     -4.622420      7.510926
  O      -6.324626     -5.410120      8.008521
  C      -5.877790     -3.102383      7.464384
  O      -5.027373     -2.260289      7.503795
  Br     -7.772460     -2.711741      7.514370
  N      -3.711877     -4.717688      5.866986
  H      -2.858774     -4.014881     -0.908845
  H      -1.753331     -1.795144     -1.184366
  H      -1.424767     -0.308561      0.798019
  H      -6.896318     -8.037214      4.944937
  H      -9.140423     -6.994998      5.246390
  H      -9.498308     -4.570204      4.692219
  H      -0.530906     -5.908721      6.122715
  H      -1.344230     -6.350078      8.444293
  H      -3.733710     -5.835832      9.039126
  N      -4.523629     -2.561457      4.564034
  H      -4.777349     -1.694751      4.090712
  H      -4.155124     -2.382827      5.497217
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.997500860563
  N      -3.800504     -4.814653      1.686052
  C      -3.954746     -6.024251      0.924986
  C      -2.703969     -6.939132      1.031976
  N      -2.375561     -7.339245      2.370488
  C      -3.272502     -8.217134      3.086763
  C      -3.987551     -7.563758      4.275298
  N      -4.716924     -6.370095      3.911937
  Mo     -4.226654     -4.268488      3.626809
  N      -2.343001     -4.884175      4.169365
  C      -1.204410     -5.323348      3.398874
  C      -1.202099     -6.833110      3.026672
  H      -0.278155     -5.108777      3.959321
  H      -1.155985     -4.722173      2.482646
  H      -1.043917     -7.425892      3.940207
  H      -0.305645     -6.982558      2.394842
  H      -4.667895     -8.300439      4.732999
  H      -3.241867     -7.321377      5.053045
  H      -4.022349     -8.591404      2.374429
  H      -2.727454     -9.100543      3.472393
  H      -4.138923     -5.791504     -0.137592
  H      -4.832915     -6.562794      1.302999
  H      -1.836414     -6.416904      0.600859
  H      -2.901294     -7.819748      0.391468
  C      -3.134512     -3.725393      1.231455
  C      -2.705425     -3.354083     -0.061036
  C      -2.104190     -2.112866     -0.205311
  C      -1.924218     -1.269928      0.901652
  C      -2.334628     -1.718362      2.160011
  C      -1.965289     -0.988173      3.410232
  O      -1.754017     -1.542013      4.467488
  C      -1.919465      0.560527      3.298692
  O      -2.593088      1.191433      2.540572
  Br     -0.729863      1.373112      4.608898
  N      -2.917818     -2.918730      2.298555
  C      -6.003792     -6.168934      4.263213
  C      -7.047220     -6.981346      4.740642
  C      -8.290946     -6.381220      4.931149
  C      -8.501939     -5.024213      4.650382
  C      -7.428566     -4.256738      4.196609
  C      -7.611010     -2.856969      3.753960
  O      -8.553232     -2.154802      4.116142
  C      -6.652627     -2.417684      2.681144
  O      -5.636803     -3.009005      2.283609
  Br     -7.165094     -0.805493      1.778761
  N      -6.225119     -4.840547      4.054831
  C      -2.467043     -5.100744      5.496753
  C      -1.567916     -5.661249      6.424884
  C      -2.043971     -5.915586      7.703405
  C      -3.377811     -5.632694      8.034717
  C      -4.186967     -5.010054      7.085181
  C      -5.583541     -4.629311      7.481156
  O      -6.371513     -5.423630      7.943171
  C      -5.893777     -3.104698      7.468504
  O      -5.036007     -2.270288      7.507060
  Br     -7.784155     -2.698423      7.553164
  N      -3.727176     -4.723508      5.854977
  H      -2.863638     -4.012609     -0.913799
  H      -1.769873     -1.786002     -1.190706
  H      -1.436817     -0.303599      0.794113
  H      -6.891935     -8.037852      4.952304
  H      -9.125041     -6.986484      5.288548
  H      -9.482239     -4.560507      4.742783
  H      -0.546766     -5.907240      6.138833
  H      -1.383784     -6.356695      8.451097
  H      -3.777756     -5.848322      9.024094
  N      -4.527668     -2.561108      4.556536
  H      -4.761845     -1.693140      4.075508
  H      -4.177149     -2.385744      5.497250
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.997898115111
  N      -3.795680     -4.815679      1.682093
  C      -3.942739     -6.025756      0.920660
  C      -2.686141     -6.933046      1.028949
  N      -2.358807     -7.336573      2.366799
  C      -3.256361     -8.218310      3.078172
  C      -3.983452     -7.569498      4.261525
  N      -4.716634     -6.378703      3.894988
  Mo     -4.229063     -4.271223      3.624114
  N      -2.344557     -4.885907      4.173607
  C      -1.200504     -5.317789      3.409230
  C      -1.190770     -6.826762      3.030134
  H      -0.278018     -5.104295      3.976474
  H      -1.147304     -4.712751      2.495761
  H      -1.034202     -7.422052      3.942327
  H      -0.291274     -6.970247      2.401461
  H      -4.664900     -8.309685      4.711935
  H      -3.245099     -7.325658      5.045990
  H      -3.998840     -8.597853      2.360775
  H      -2.708680     -9.098283      3.467592
  H      -4.126417     -5.793351     -0.142013
  H      -4.818014     -6.570443      1.296491
  H      -1.820716     -6.403263      0.602776
  H      -2.875848     -7.813023      0.385252
  C      -3.137058     -3.723003      1.225563
  C      -2.714092     -3.349635     -0.068859
  C      -2.117009     -2.106756     -0.216791
  C      -1.933560     -1.264039      0.889270
  C      -2.336872     -1.713763      2.149606
  C      -1.960612     -0.980065      3.395764
  O      -1.767547     -1.525474      4.460665
  C      -1.890275      0.565899      3.269874
  O      -2.598830      1.202738      2.549525
  Br     -0.609317      1.361559      4.501116
  N      -2.918265     -2.914536      2.291616
  C      -5.998174     -6.175645      4.265956
  C      -7.038641     -6.984122      4.755709
  C      -8.277193     -6.378699      4.963791
  C      -8.486909     -5.020038      4.688969
  C      -7.416056     -4.255141      4.226492
  C      -7.594242     -2.851910      3.788760
  O      -8.528980     -2.145701      4.162109
  C      -6.643412     -2.418238      2.708040
  O      -5.642889     -3.023986      2.292010
  Br     -7.145706     -0.795158      1.821353
  N      -6.216230     -4.843769      4.071784
  C      -2.481128     -5.105730      5.497661
  C      -1.591324     -5.664519      6.435563
  C      -2.081619     -5.920107      7.708186
  C      -3.419099     -5.639582      8.025922
  C      -4.220023     -5.018615      7.068015
  C      -5.621461     -4.638689      7.453683
  O      -6.415748     -5.439909      7.892082
  C      -5.928567     -3.114112      7.455094
  O      -5.072691     -2.277057      7.467511
  Br     -7.817727     -2.709959      7.590657
  N      -3.746886     -4.731442      5.842929
  H      -2.873722     -4.008805     -0.920936
  H      -1.788806     -1.778793     -1.203896
  H      -1.448099     -0.296806      0.778874
  H      -6.887635     -8.042392      4.961798
  H      -9.108477     -6.982104      5.330824
  H      -9.464493     -4.553360      4.794681
  H      -0.566413     -5.906936      6.159792
  H      -1.429371     -6.359937      8.463725
  H      -3.828741     -5.855218      9.011348
  N      -4.522814     -2.562561      4.554850
  H      -4.738168     -1.691561      4.070902
  H      -4.185080     -2.394584      5.501341
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998239589391
  N      -3.786189     -4.818621      1.677988
  C      -3.928255     -6.028569      0.915740
  C      -2.667794     -6.930067      1.025659
  N      -2.342881     -7.336764      2.363326
  C      -3.244642     -8.218672      3.070275
  C      -3.984106     -7.572172      4.246740
  N      -4.719231     -6.383275      3.875246
  Mo     -4.227454     -4.270989      3.619440
  N      -2.344147     -4.883244      4.175109
  C      -1.196922     -5.312785      3.415567
  C      -1.182015     -6.822270      3.035074
  H      -0.276636     -5.099879      3.986528
  H      -1.140516     -4.707707      2.502352
  H      -1.029909     -7.417633      3.947873
  H      -0.277850     -6.961449      2.412277
  H      -4.667131     -8.315685      4.689201
  H      -3.254112     -7.327612      5.038966
  H      -3.979039     -8.602796      2.347021
  H      -2.696846     -9.095703      3.465845
  H      -4.111631     -5.796378     -0.146911
  H      -4.801384     -6.577398      1.290484
  H      -1.803512     -6.394302      0.604752
  H      -2.850771     -7.809623      0.379516
  C      -3.134461     -3.722403      1.221202
  C      -2.718259     -3.347340     -0.074807
  C      -2.126521     -2.101963     -0.223809
  C      -1.941306     -1.260261      0.883206
  C      -2.338861     -1.712548      2.144471
  C      -1.957638     -0.976824      3.387812
  O      -1.762081     -1.518182      4.454693
  C      -1.882392      0.565919      3.254581
  O      -2.641869      1.204836      2.589805
  Br     -0.502801      1.351162      4.380895
  N      -2.917268     -2.914322      2.287272
  C      -5.993821     -6.175618      4.266236
  C      -7.032127     -6.980498      4.766938
  C      -8.264898     -6.370463      4.992958
  C      -8.473605     -5.010120      4.723625
  C      -7.404739     -4.249248      4.250635
  C      -7.580500     -2.845933      3.811143
  O      -8.508247     -2.134589      4.192123
  C      -6.639836     -2.422635      2.717607
  O      -5.646108     -3.036294      2.294597
  Br     -7.149471     -0.806225      1.825279
  N      -6.208468     -4.841867      4.085126
  C      -2.491587     -5.108275      5.497391
  C      -1.610750     -5.665653      6.445172
  C      -2.113153     -5.923472      7.711866
  C      -3.454099     -5.646034      8.017655
  C      -4.246335     -5.026412      7.051768
  C      -5.652104     -4.649400      7.428334
  O      -6.454616     -5.458031      7.836645
  C      -5.948658     -3.123864      7.463132
  O      -5.088698     -2.290691      7.468922
  Br     -7.831449     -2.713376      7.645859
  N      -3.762047     -4.738895      5.831283
  H      -2.878984     -4.006614     -0.926519
  H      -1.803050     -1.770764     -1.211362
  H      -1.458298     -0.291737      0.771169
  H      -6.884708     -8.040564      4.966125
  H      -9.093255     -6.972076      5.369360
  H      -9.447929     -4.539682      4.841007
  H      -0.582399     -5.904287      6.178940
  H      -1.467770     -6.362711      8.473690
  H      -3.873106     -5.862860      8.998756
  N      -4.522702     -2.562041      4.550828
  H      -4.714419     -1.687650      4.063006
  H      -4.205613     -2.398312      5.505333
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998482334153
  N      -3.779189     -4.818947      1.673271
  C      -3.915011     -6.029466      0.910752
  C      -2.650362     -6.924615      1.022568
  N      -2.328268     -7.335040      2.359929
  C      -3.231881     -8.220434      3.060595
  C      -3.985164     -7.579340      4.230960
  N      -4.722988     -6.392857      3.855269
  Mo     -4.228125     -4.273722      3.614785
  N      -2.345044     -4.883965      4.178534
  C      -1.193192     -5.308938      3.424662
  C      -1.173423     -6.817713      3.039407
  H      -0.275638     -5.098131      4.000740
  H      -1.132773     -4.700900      2.513662
  H      -1.024639     -7.415531      3.951088
  H      -0.265437     -6.950945      2.420817
  H      -4.668595     -8.328237      4.663710
  H      -3.264765     -7.333928      5.031895
  H      -3.957021     -8.609972      2.330929
  H      -2.681903     -9.093615      3.461494
  H      -4.097370     -5.798617     -0.152306
  H      -4.786279     -6.582022      1.284198
  H      -1.787222     -6.382772      0.607171
  H      -2.826370     -7.803226      0.373272
  C      -3.132294     -3.720855      1.215427
  C      -2.720188     -3.344632     -0.081872
  C      -2.133168     -2.097647     -0.233590
  C      -1.947376     -1.254776      0.872604
  C      -2.339292     -1.708725      2.134914
  C      -1.955941     -0.968558      3.374168
  O      -1.773834     -1.500860      4.448269
  C      -1.867429      0.570627      3.230375
  O      -2.663524      1.215616      2.616389
  Br     -0.404067      1.341262      4.256917
  N      -2.913534     -2.911934      2.281030
  C      -5.991049     -6.180440      4.265037
  C      -7.026987     -6.981180      4.777586
  C      -8.253879     -6.365663      5.019856
  C      -8.460115     -5.002496      4.757691
  C      -7.392181     -4.245333      4.276995
  C      -7.560139     -2.838650      3.844133
  O      -8.477608     -2.120330      4.236768
  C      -6.630565     -2.423704      2.737056
  O      -5.648476     -3.047526      2.301340
  Br     -7.141229     -0.806625      1.848126
  N      -6.201124     -4.844508      4.098106
  C      -2.504033     -5.112756      5.498313
  C      -1.632148     -5.668331      6.456200
  C      -2.145670     -5.925187      7.717812
  C      -3.490136     -5.648843      8.010860
  C      -4.274270     -5.032972      7.036170
  C      -5.682951     -4.659590      7.407156
  O      -6.487870     -5.474428      7.798425
  C      -5.977884     -3.135372      7.461974
  O      -5.119409     -2.300381      7.445352
  Br     -7.854156     -2.727977      7.703967
  N      -3.779274     -4.747686      5.819482
  H      -2.881546     -4.004436     -0.933078
  H      -1.813519     -1.765674     -1.222119
  H      -1.467399     -0.284824      0.757829
  H      -6.883171     -8.042809      4.971045
  H      -9.079983     -6.964837      5.404944
  H      -9.430537     -4.527519      4.887716
  H      -0.600679     -5.903999      6.199280
  H      -1.506931     -6.362169      8.486507
  H      -3.918392     -5.863992      8.988246
  N      -4.521339     -2.564906      4.547791
  H      -4.693491     -1.686696      4.059533
  H      -4.224534     -2.407156      5.509885
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998617052395
  N      -3.769735     -4.820122      1.668772
  C      -3.900911     -6.030625      0.905349
  C      -2.634059     -6.922023      1.019437
  N      -2.316209     -7.335836      2.357110
  C      -3.223060     -8.223084      3.051315
  C      -3.990196     -7.585966      4.214773
  N      -4.728916     -6.401105      3.833934
  Mo     -4.226777     -4.276054      3.609583
  N      -2.344808     -4.886397      4.181217
  C      -1.189464     -5.309206      3.432101
  C      -1.166702     -6.817454      3.044108
  H      -0.274021     -5.100103      4.012138
  H      -1.126003     -4.699430      2.522496
  H      -1.022376     -7.417191      3.955211
  H      -0.254883     -6.946559      2.430125
  H      -4.675096     -8.339603      4.637066
  H      -3.280148     -7.340768      5.025155
  H      -3.939109     -8.617289      2.315191
  H      -2.672275     -9.092880      3.458385
  H      -4.081369     -5.800527     -0.158195
  H      -4.771510     -6.585171      1.277326
  H      -1.770853     -6.376458      0.609077
  H      -2.804979     -7.799643      0.367452
  C      -3.125745     -3.720144      1.211945
  C      -2.718893     -3.341661     -0.086619
  C      -2.138498     -2.092048     -0.239534
  C      -1.953483     -1.248660      0.866996
  C      -2.339187     -1.705817      2.129785
  C      -1.958464     -0.959733      3.365369
  O      -1.782846     -1.482874      4.445647
  C      -1.867862      0.575965      3.213851
  O      -2.702680      1.224321      2.657593
  Br     -0.332602      1.340220      4.136336
  N      -2.907328     -2.911698      2.277952
  C      -5.990127     -6.182757      4.261260
  C      -7.023697     -6.980649      4.783831
  C      -8.245082     -6.360560      5.040732
  C      -8.448803     -4.995246      4.785061
  C      -7.381863     -4.240973      4.297690
  C      -7.543954     -2.832974      3.868408
  O      -8.447907     -2.105303      4.274686
  C      -6.624724     -2.426687      2.748236
  O      -5.648520     -3.055670      2.306154
  Br     -7.142997     -0.816603      1.852913
  N      -6.195287     -4.845866      4.106743
  C      -2.513526     -5.119550      5.499236
  C      -1.649788     -5.674715      6.465154
  C      -2.171633     -5.928456      7.723454
  C      -3.518027     -5.649541      8.006756
  C      -4.295471     -5.037230      7.024593
  C      -5.704709     -4.663265      7.393868
  O      -6.512895     -5.480524      7.773533
  C      -5.996073     -3.139199      7.463860
  O      -5.136746     -2.305279      7.424165
  Br     -7.862896     -2.729420      7.758807
  N      -3.792346     -4.757541      5.809999
  H      -2.880361     -4.001496     -0.937808
  H      -1.823519     -1.757642     -1.228784
  H      -1.478676     -0.276038      0.750836
  H      -6.881970     -8.043610      4.971377
  H      -9.069762     -6.957201      5.432781
  H      -9.415776     -4.516213      4.925537
  H      -0.616221     -5.909880      6.215858
  H      -1.538232     -6.363938      8.497397
  H      -3.953035     -5.861083      8.981942
  N      -4.518528     -2.568884      4.546412
  H      -4.663379     -1.685763      4.058092
  H      -4.246399     -2.417029      5.516794
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998661373269
  N      -3.764638     -4.818379      1.666186
  C      -3.891962     -6.029584      0.902940
  C      -2.624310     -6.918948      1.019486
  N      -2.310411     -7.334494      2.357618
  C      -3.218282     -8.224304      3.046655
  C      -3.994716     -7.590734      4.205853
  N      -4.734339     -6.407016      3.822444
  Mo     -4.227474     -4.277673      3.606338
  N      -2.346534     -4.887668      4.183375
  C      -1.188150     -5.308710      3.437935
  C      -1.163404     -6.816347      3.048584
  H      -0.274835     -5.100030      4.021491
  H      -1.122270     -4.697134      2.529718
  H      -1.021664     -7.416955      3.959499
  H      -0.249574     -6.944069      2.437224
  H      -4.680460     -8.347668      4.620998
  H      -3.291405     -7.345845      5.022289
  H      -3.928433     -8.621356      2.306337
  H      -2.666599     -9.091967      3.456931
  H      -4.070410     -5.800376     -0.161148
  H      -4.762578     -6.584921      1.273521
  H      -1.760466     -6.371898      0.612483
  H      -2.792054     -7.795815      0.365726
  C      -3.120784     -3.718798      1.209369
  C      -2.713167     -3.341404     -0.089618
  C      -2.137273     -2.090209     -0.244978
  C      -1.955779     -1.244011      0.859969
  C      -2.338750     -1.701203      2.123370
  C      -1.961719     -0.949300      3.355906
  O      -1.794640     -1.463055      4.442156
  C      -1.864281      0.584488      3.196927
  O      -2.715638      1.237600      2.672592
  Br     -0.285194      1.340526      4.051401
  N      -2.902020     -2.909119      2.274961
  C      -5.992005     -6.184672      4.259159
  C      -7.024061     -6.979998      4.789050
  C      -8.242075     -6.355734      5.052684
  C      -8.442962     -4.989062      4.799499
  C      -7.375959     -4.236873      4.309311
  C      -7.530517     -2.826278      3.885540
  O      -8.427554     -2.093381      4.296892
  C      -6.619277     -2.427062      2.754814
  O      -5.649417     -3.061389      2.306733
  Br     -7.139808     -0.819883      1.855978
  N      -6.193318     -4.846964      4.110720
  C      -2.520108     -5.122620      5.500482
  C      -1.659563     -5.678510      6.468625
  C      -2.184422     -5.931300      7.725870
  C      -3.531698     -5.652119      8.004196
  C      -4.307006     -5.041805      7.019116
  C      -5.717599     -4.673215      7.387899
  O      -6.523968     -5.495334      7.761233
  C      -6.012417     -3.150505      7.473887
  O      -5.155447     -2.314185      7.426872
  Br     -7.874538     -2.747199      7.802157
  N      -3.800519     -4.763078      5.805698
  H      -2.871887     -4.003173     -0.939784
  H      -1.822842     -1.757244     -1.234863
  H      -1.484544     -0.269731      0.742507
  H      -6.883931     -8.043341      4.975305
  H      -9.066779     -6.949389      5.449110
  H      -9.407648     -4.507311      4.946456
  H      -0.625455     -5.914188      6.222106
  H      -1.553212     -6.366761      8.501498
  H      -3.969661     -5.863479      8.978107
  N      -4.519708     -2.571487      4.543184
  H      -4.660253     -1.686940      4.056157
  H      -4.259612     -2.421829      5.517284
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998694117088
  N      -3.761266     -4.817655      1.665795
  C      -3.887945     -6.028492      0.901636
  C      -2.621166     -6.918709      1.019516
  N      -2.309968     -7.334689      2.358200
  C      -3.218733     -8.225170      3.044654
  C      -3.999099     -7.592716      4.202014
  N      -4.737985     -6.408773      3.817441
  Mo     -4.227142     -4.278577      3.605200
  N      -2.347247     -4.890511      4.184320
  C      -1.187779     -5.311396      3.440058
  C      -1.162976     -6.818662      3.050663
  H      -0.275421     -5.102178      4.024928
  H      -1.121393     -4.699474      2.532132
  H      -1.023141     -7.419698      3.961598
  H      -0.248500     -6.947315      2.440433
  H      -4.686396     -8.350519      4.613098
  H      -3.298984     -7.349277      5.021633
  H      -3.926784     -8.622717      2.302542
  H      -2.667408     -9.092422      3.456257
  H      -4.064729     -5.798507     -0.162585
  H      -4.759345     -6.583438      1.270920
  H      -1.756207     -6.372555      0.613661
  H      -2.788811     -7.795279      0.365265
  C      -3.116270     -3.717944      1.210585
  C      -2.710289     -3.339597     -0.088728
  C      -2.138030     -2.086830     -0.244597
  C      -1.957906     -1.240453      0.860439
  C      -2.337908     -1.699264      2.124046
  C      -1.962559     -0.945127      3.355234
  O      -1.795265     -1.455517      4.443331
  C      -1.867692      0.588100      3.195504
  O      -2.730776      1.242973      2.693048
  Br     -0.268076      1.343245      4.013638
  N      -2.897787     -2.908852      2.276586
  C      -5.994324     -6.184591      4.256672
  C      -7.025723     -6.979757      4.788465
  C      -8.243119     -6.354805      5.052979
  C      -8.443122     -4.988416      4.799898
  C      -7.376323     -4.236319      4.309200
  C      -7.530248     -2.826139      3.885579
  O      -8.423025     -2.090155      4.300250
  C      -6.620760     -2.429418      2.752205
  O      -5.648497     -3.061809      2.306546
  Br     -7.146499     -0.828352      1.846132
  N      -6.194120     -4.847463      4.108698
  C      -2.521346     -5.126299      5.501640
  C      -1.660474     -5.682392      6.468969
  C      -2.184038     -5.932709      7.727519
  C      -3.530289     -5.650791      8.006891
  C      -4.306803     -5.041987      7.021615
  C      -5.716371     -4.672498      7.393089
  O      -6.521547     -5.493687      7.770994
  C      -6.013687     -3.149224      7.473548
  O      -5.157522     -2.312530      7.417001
  Br     -7.873631     -2.746600      7.810501
  N      -3.801605     -4.766670      5.806903
  H      -2.867781     -4.001787     -0.938807
  H      -1.825554     -1.753218     -1.234906
  H      -1.489206     -0.264789      0.743524
  H      -6.884820     -8.042871      4.975206
  H      -9.068365     -6.947150      5.450307
  H      -9.407546     -4.506295      4.947886
  H      -0.626905     -5.920045      6.222085
  H      -1.552195     -6.368053      8.502689
  H      -3.966710     -5.859897      8.982043
  N      -4.518819     -2.573883      4.544602
  H      -4.656314     -1.688153      4.058824
  H      -4.265710     -2.425667      5.520804
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998729753401
  N      -3.758947     -4.815215      1.666210
  C      -3.885663     -6.025692      0.901104
  C      -2.620405     -6.917710      1.020672
  N      -2.312322     -7.333298      2.360075
  C      -3.220907     -8.225269      3.043938
  C      -4.003710     -7.594091      4.200659
  N      -4.741649     -6.409611      3.816083
  Mo     -4.227522     -4.279151      3.604937
  N      -2.349260     -4.894459      4.186178
  C      -1.188415     -5.314531      3.443107
  C      -1.163802     -6.821125      3.053077
  H      -0.277418     -5.104167      4.029703
  H      -1.121400     -4.701977      2.535667
  H      -1.025621     -7.422942      3.963767
  H      -0.249445     -6.951807      2.443154
  H      -4.692836     -8.352198      4.608198
  H      -3.305540     -7.352784      5.022547
  H      -3.928129     -8.622530      2.300803
  H      -2.669800     -9.092623      3.455578
  H      -4.060393     -5.794398     -0.163194
  H      -4.758264     -6.579864      1.268647
  H      -1.753942     -6.373413      0.615505
  H      -2.788767     -7.794136      0.366320
  C      -3.111293     -3.716295      1.212475
  C      -2.706713     -3.337868     -0.087348
  C      -2.137656     -2.083726     -0.244770
  C      -1.959146     -1.236458      0.859688
  C      -2.336299     -1.695958      2.123910
  C      -1.963879     -0.938601      3.353479
  O      -1.801863     -1.443937      4.444911
  C      -1.866597      0.593896      3.191031
  O      -2.734761      1.252935      2.703337
  Br     -0.249693      1.343618      3.982363
  N      -2.892144     -2.907177      2.278384
  C      -5.998040     -6.183885      4.254907
  C      -7.028796     -6.978901      4.788446
  C      -8.246309     -6.353460      5.051416
  C      -8.445415     -4.987810      4.796280
  C      -7.379003     -4.235730      4.305004
  C      -7.532827     -2.826077      3.880505
  O      -8.423413     -2.088144      4.295869
  C      -6.623301     -2.431430      2.746201
  O      -5.647224     -3.060713      2.304751
  Br     -7.153377     -0.836294      1.832236
  N      -6.196716     -4.847401      4.103981
  C      -2.521724     -5.129354      5.504143
  C      -1.657837     -5.684765      6.468500
  C      -2.178038     -5.933386      7.729359
  C      -3.523025     -5.650731      8.011899
  C      -4.302884     -5.043188      7.028143
  C      -5.712878     -4.676626      7.400763
  O      -6.514764     -5.499462      7.781817
  C      -6.016682     -3.153581      7.477571
  O      -5.162920     -2.314440      7.420852
  Br     -7.878173     -2.757030      7.810748
  N      -3.801176     -4.769327      5.811865
  H      -2.862867     -4.001092     -0.936897
  H      -1.827327     -1.750504     -1.235890
  H      -1.493225     -0.259318      0.743023
  H      -6.886235     -8.041166      4.978422
  H      -9.072480     -6.944009      5.449553
  H      -9.410032     -4.505767      4.943926
  H      -0.625314     -5.924512      6.219467
  H      -1.543956     -6.368423      8.502870
  H      -3.956089     -5.859085      8.988777
  N      -4.516597     -2.576171      4.545988
  H      -4.658436     -1.690406      4.061451
  H      -4.262697     -2.427663      5.521877
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998752457604
  N      -3.757611     -4.812523      1.667384
  C      -3.884647     -6.022295      0.900807
  C      -2.620420     -6.915539      1.021305
  N      -2.314771     -7.331379      2.361027
  C      -3.223024     -8.225031      3.042713
  C      -4.006742     -7.595665      4.199923
  N      -4.744012     -6.410484      3.816197
  Mo     -4.228535     -4.280528      3.605315
  N      -2.352299     -4.897675      4.187603
  C      -1.189962     -5.316201      3.445567
  C      -1.165259     -6.822125      3.054749
  H      -0.280319     -5.104739      4.033806
  H      -1.122281     -4.702726      2.538804
  H      -1.028750     -7.424552      3.965288
  H      -0.250772     -6.954641      2.445478
  H      -4.697120     -8.354002      4.604890
  H      -3.309440     -7.356250      5.023124
  H      -3.930058     -8.621229      2.298798
  H      -2.672205     -9.093131      3.453195
  H      -4.058209     -5.789344     -0.163297
  H      -4.758030     -6.576191      1.266843
  H      -1.752899     -6.372065      0.617297
  H      -2.788879     -7.791490      0.366265
  C      -3.108434     -3.713888      1.214635
  C      -2.704987     -3.335526     -0.085515
  C      -2.138060     -2.080362     -0.244131
  C      -1.960206     -1.232832      0.859974
  C      -2.334766     -1.693268      2.124717
  C      -1.963130     -0.935078      3.353549
  O      -1.804127     -1.437744      4.446756
  C      -1.860619      0.596819      3.189125
  O      -2.732199      1.261133      2.715228
  Br     -0.226842      1.336519      3.956453
  N      -2.888054     -2.905459      2.280547
  C      -6.001011     -6.184430      4.253624
  C      -7.031232     -6.978744      4.789039
  C      -8.248799     -6.352805      5.050976
  C      -8.447536     -4.987647      4.793435
  C      -7.381355     -4.236224      4.300621
  C      -7.535386     -2.827056      3.874678
  O      -8.427318     -2.089363      4.287471
  C      -6.626076     -2.434390      2.739538
  O      -5.646179     -3.061148      2.302883
  Br     -7.161223     -0.845331      1.817817
  N      -6.199321     -4.848166      4.099581
  C      -2.522813     -5.131612      5.506441
  C      -1.655036     -5.684600      6.468388
  C      -2.171506     -5.932241      7.731303
  C      -3.515633     -5.650432      8.017440
  C      -4.299100     -5.045003      7.035092
  C      -5.709162     -4.680031      7.408547
  O      -6.508589     -5.503096      7.794028
  C      -6.017636     -3.157067      7.477133
  O      -5.166343     -2.315699      7.419652
  Br     -7.881761     -2.765314      7.801150
  N      -3.801476     -4.772165      5.816977
  H      -2.860536     -3.999346     -0.934695
  H      -1.829512     -1.747419     -1.235878
  H      -1.496281     -0.254610      0.743746
  H      -6.887987     -8.040271      4.982475
  H      -9.075175     -6.942093      5.450546
  H      -9.412312     -4.505850      4.940877
  H      -0.623092     -5.924394      6.217298
  H      -1.534599     -6.365640      8.503421
  H      -3.945278     -5.857877      8.996039
  N      -4.517527     -2.578650      4.546991
  H      -4.666185     -1.693145      4.064068
  H      -4.263336     -2.431063      5.522901
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998773705120
  N      -3.756297     -4.809642      1.668302
  C      -3.883689     -6.018562      0.900105
  C      -2.619813     -6.912323      1.021561
  N      -2.316184     -7.328209      2.361557
  C      -3.223695     -8.223978      3.041330
  C      -4.008296     -7.596760      4.199298
  N      -4.745391     -6.411366      3.816231
  Mo     -4.230055     -4.281868      3.605470
  N      -2.355866     -4.900741      4.190172
  C      -1.191563     -5.316369      3.449618
  C      -1.166123     -6.821454      3.056493
  H      -0.283317     -5.104414      4.039753
  H      -1.122838     -4.701579      2.543829
  H      -1.031071     -7.425333      3.966278
  H      -0.251383     -6.954242      2.447735
  H      -4.699257     -8.355701      4.602089
  H      -3.311794     -7.358551      5.023543
  H      -3.930397     -8.619499      2.296734
  H      -2.672568     -9.092465      3.450607
  H      -4.056382     -5.784083     -0.163751
  H      -4.757532     -6.572621      1.264757
  H      -1.751730     -6.368747      0.618896
  H      -2.787677     -7.787969      0.365931
  C      -3.106894     -3.710618      1.216233
  C      -2.707568     -3.331748     -0.084948
  C      -2.141889     -2.076028     -0.244855
  C      -1.961719     -1.229095      0.859322
  C      -2.332698     -1.690438      2.125007
  C      -1.960333     -0.931655      3.352908
  O      -1.809444     -1.431384      4.448691
  C      -1.845701      0.598504      3.184938
  O      -2.718801      1.271730      2.727070
  Br     -0.188294      1.319657      3.920264
  N      -2.884245     -2.903163      2.282058
  C      -6.002821     -6.185209      4.253132
  C      -7.031860     -6.978532      4.791920
  C      -8.249402     -6.352592      5.054092
  C      -8.449019     -4.988086      4.793360
  C      -7.383714     -4.237548      4.297271
  C      -7.539450     -2.829529      3.867646
  O      -8.432295     -2.091933      4.278882
  C      -6.628960     -2.437891      2.733427
  O      -5.645601     -3.062368      2.301524
  Br     -7.168380     -0.854021      1.805275
  N      -6.201669     -4.849207      4.095826
  C      -2.525109     -5.132934      5.509341
  C      -1.653989     -5.682160      6.470481
  C      -2.168180     -5.929560      7.734416
  C      -3.512541     -5.651020      8.022708
  C      -4.298577     -5.048037      7.040852
  C      -5.710186     -4.686630      7.412566
  O      -6.507617     -5.511788      7.797430
  C      -6.022680     -3.164384      7.477957
  O      -5.174092     -2.320382      7.421947
  Br     -7.889579     -2.778133      7.794642
  N      -3.803807     -4.775001      5.821749
  H      -2.865206     -3.995330     -0.933919
  H      -1.836743     -1.742482     -1.237420
  H      -1.499010     -0.250297      0.742566
  H      -6.887580     -8.039250      4.988934
  H      -9.074896     -6.941162      5.456481
  H      -9.413915     -4.506577      4.940675
  H      -0.621864     -5.919985      6.218473
  H      -1.529026     -6.360318      8.506190
  H      -3.940261     -5.858730      9.002061
  N      -4.517433     -2.581045      4.547195
  H      -4.666466     -1.695502      4.064441
  H      -4.261549     -2.434075      5.522676
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998795519203
  N      -3.754731     -4.806754      1.669216
  C      -3.882049     -6.014550      0.898895
  C      -2.618082     -6.908116      1.021179
  N      -2.316531     -7.324494      2.361357
  C      -3.223302     -8.222821      3.038903
  C      -4.009085     -7.598682      4.197809
  N      -4.746656     -6.413310      3.815567
  Mo     -4.232798     -4.284565      3.604798
  N      -2.360749     -4.902910      4.192508
  C      -1.193961     -5.314697      3.453704
  C      -1.166971     -6.818957      3.058124
  H      -0.287161     -5.102438      4.045808
  H      -1.124151     -4.698236      2.549143
  H      -1.033333     -7.424225      3.967185
  H      -0.251433     -6.950909      2.450396
  H      -4.699787     -8.358952      4.598454
  H      -3.313609     -7.361045      5.023103
  H      -3.929222     -8.617554      2.293177
  H      -2.671629     -9.091734      3.446614
  H      -4.054160     -5.778570     -0.164642
  H      -4.756154     -6.569108      1.262162
  H      -1.749723     -6.363437      0.620591
  H      -2.784328     -7.783218      0.364425
  C      -3.106705     -3.706280      1.217857
  C      -2.712334     -3.326652     -0.084484
  C      -2.147013     -2.070778     -0.245022
  C      -1.962988     -1.225294      0.859710
  C      -2.330754     -1.687612      2.126162
  C      -1.957201     -0.929512      3.353831
  O      -1.816827     -1.427099      4.452118
  C      -1.823799      0.598130      3.182628
  O      -2.698005      1.284912      2.748029
  Br     -0.134435      1.290641      3.873038
  N      -2.881635     -2.900621      2.283919
  C      -6.004334     -6.187801      4.252329
  C      -7.031754     -6.979363      4.796142
  C      -8.249217     -6.353226      5.058948
  C      -8.450430     -4.989301      4.794445
  C      -7.385824     -4.240207      4.294307
  C      -7.542098     -2.832941      3.861301
  O      -8.437159     -2.096076      4.269441
  C      -6.631883     -2.443286      2.726335
  O      -5.646185     -3.066971      2.298822
  Br     -7.175806     -0.864933      1.791421
  N      -6.204538     -4.852077      4.091948
  C      -2.529099     -5.133256      5.511947
  C      -1.654438     -5.677669      6.473025
  C      -2.166101     -5.925078      7.737695
  C      -3.511177     -5.650706      8.027913
  C      -4.299834     -5.051197      7.046165
  C      -5.712282     -4.692569      7.417645
  O      -6.507997     -5.518803      7.803641
  C      -6.027545     -3.171130      7.477886
  O      -5.181812     -2.324734      7.418355
  Br     -7.896179     -2.788613      7.793035
  N      -3.808282     -4.778316      5.825657
  H      -2.873401     -3.989292     -0.933493
  H      -1.845170     -1.735978     -1.238147
  H      -1.500290     -0.246537      0.742268
  H      -6.887024     -8.039313      4.997029
  H      -9.072978     -6.941358      5.465425
  H      -9.415213     -4.507877      4.942171
  H      -0.621636     -5.911476      6.220201
  H      -1.524509     -6.352147      8.509524
  H      -3.937381     -5.858505      9.007849
  N      -4.522145     -2.584362      4.545516
  H      -4.668813     -1.698482      4.062705
  H      -4.270150     -2.439386      5.522307
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998811511634
  N      -3.752913     -4.804101      1.669553
  C      -3.879284     -6.011036      0.897566
  C      -2.614550     -6.903437      1.020709
  N      -2.314617     -7.320226      2.361103
  C      -3.220643     -8.221078      3.036462
  C      -4.008630     -7.600128      4.195635
  N      -4.747449     -6.415346      3.813813
  Mo     -4.236135     -4.287027      3.603370
  N      -2.365484     -4.903473      4.195458
  C      -1.196065     -5.310942      3.458513
  C      -1.166482     -6.814406      3.059992
  H      -0.290616     -5.098781      4.052616
  H      -1.125341     -4.692520      2.555377
  H      -1.033402     -7.421214      3.968113
  H      -0.249949     -6.943771      2.453176
  H      -4.698417     -8.362283      4.594231
  H      -3.314716     -7.362273      5.022176
  H      -3.925066     -8.615755      2.289312
  H      -2.667969     -9.089791      3.443295
  H      -4.050902     -5.774354     -0.165830
  H      -4.753305     -6.566496      1.259699
  H      -1.746400     -6.356932      0.622119
  H      -2.778496     -7.778166      0.362920
  C      -3.108067     -3.701163      1.218662
  C      -2.720949     -3.320471     -0.085488
  C      -2.155415     -2.064843     -0.246596
  C      -1.964850     -1.221553      0.859020
  C      -2.328525     -1.684635      2.126445
  C      -1.951608     -0.927582      3.353552
  O      -1.823986     -1.422520      4.454781
  C      -1.793138      0.596388      3.178815
  O      -2.667731      1.301697      2.776329
  Br     -0.063559      1.250528      3.806251
  N      -2.880221     -2.897405      2.284953
  C      -6.004759     -6.190819      4.252131
  C      -7.029969     -6.980609      4.802275
  C      -8.247354     -6.354588      5.066269
  C      -8.451043     -4.991611      4.797966
  C      -7.387692     -4.243568      4.293260
  C      -7.544895     -2.837252      3.856898
  O      -8.440182     -2.100189      4.264507
  C      -6.634961     -2.448865      2.721406
  O      -5.648136     -3.072590      2.296753
  Br     -7.181063     -0.874045      1.782235
  N      -6.207051     -4.855593      4.089448
  C      -2.534391     -5.132018      5.514762
  C      -1.657810     -5.671801      6.477271
  C      -2.168630     -5.919820      7.741730
  C      -3.515168     -5.650566      8.031538
  C      -4.305207     -5.054788      7.048835
  C      -5.719230     -4.700958      7.419569
  O      -6.512644     -5.529622      7.804965
  C      -6.038768     -3.180777      7.478449
  O      -5.196944     -2.331068      7.412250
  Br     -7.907682     -2.803703      7.802495
  N      -3.815022     -4.781261      5.827842
  H      -2.887524     -3.981607     -0.934553
  H      -1.857940     -1.728031     -1.240359
  H      -1.500580     -0.243650      0.740134
  H      -6.884524     -8.039802      5.006722
  H      -9.068743     -6.942684      5.477541
  H      -9.415696     -4.510312      4.946547
  H      -0.623795     -5.900596      6.224797
  H      -1.525782     -6.343336      8.514493
  H      -3.941592     -5.859477      9.011107
  N      -4.527357     -2.587129      4.542792
  H      -4.666197     -1.700776      4.058623
  H      -4.280767     -2.443806      5.521218
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998819572944
  N      -3.752464     -4.803951      1.669388
  C      -3.878479     -6.010791      0.897297
  C      -2.613513     -6.902818      1.020417
  N      -2.313416     -7.319861      2.360802
  C      -3.219464     -8.220845      3.036023
  C      -4.007526     -7.600374      4.195357
  N      -4.746947     -6.415854      3.813885
  Mo     -4.237285     -4.288025      3.602549
  N      -2.366439     -4.902459      4.196126
  C      -1.196829     -5.309193      3.459059
  C      -1.166199     -6.812646      3.060016
  H      -0.291275     -5.097395      4.053142
  H      -1.126326     -4.690335      2.556216
  H      -1.032288     -7.419567      3.967958
  H      -0.249424     -6.940339      2.453163
  H      -4.696526     -8.363002      4.594415
  H      -3.313443     -7.361977      5.021596
  H      -3.923767     -8.615324      2.288663
  H      -2.666674     -9.089591      3.442652
  H      -4.050078     -5.774446     -0.166179
  H      -4.752485     -6.566353      1.259368
  H      -1.745569     -6.355834      0.622004
  H      -2.776975     -7.777475      0.362445
  C      -3.109383     -3.699700      1.218588
  C      -2.724318     -3.318522     -0.086107
  C      -2.157527     -2.063497     -0.246716
  C      -1.964239     -1.221350      0.859434
  C      -2.327779     -1.684325      2.126776
  C      -1.950881     -0.927704      3.354163
  O      -1.828721     -1.422072      4.456347
  C      -1.784848      0.595191      3.179230
  O      -2.659358      1.306820      2.788014
  Br     -0.043636      1.237322      3.787013
  N      -2.881123     -2.896557      2.285075
  C      -6.004284     -6.192299      4.252263
  C      -7.029039     -6.981675      4.803931
  C      -8.246751     -6.355856      5.067335
  C      -8.451413     -4.993312      4.797947
  C      -7.388300     -4.245181      4.292696
  C      -7.545170     -2.838788      3.856331
  O      -8.440505     -2.101767      4.263909
  C      -6.635485     -2.450235      2.720552
  O      -5.649393     -3.074770      2.295426
  Br     -7.180255     -0.874452      1.782288
  N      -6.207793     -4.857280      4.088987
  C      -2.535728     -5.130752      5.515340
  C      -1.659343     -5.670120      6.478437
  C      -2.170251     -5.918818      7.742568
  C      -3.517227     -5.650437      8.031680
  C      -4.307127     -5.055020      7.048733
  C      -5.720917     -4.701500      7.420486
  O      -6.514060     -5.530005      7.806860
  C      -6.040827     -3.181574      7.479043
  O      -5.199467     -2.331608      7.409643
  Br     -7.908916     -2.804050      7.808272
  N      -3.816894     -4.781236      5.827760
  H      -2.893380     -3.978715     -0.935384
  H      -1.860837     -1.725636     -1.240383
  H      -1.498189     -0.244322      0.740013
  H      -6.883462     -8.040694      5.009259
  H      -9.067468     -6.944302      5.479490
  H      -9.416102     -4.512018      4.946406
  H      -0.624940     -5.897340      6.225959
  H      -1.527526     -6.341995      8.515615
  H      -3.944199     -5.859843      9.010922
  N      -4.530586     -2.587788      4.541007
  H      -4.664969     -1.701266      4.055920
  H      -4.287972     -2.444909      5.520529
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998827341205
  N      -3.752574     -4.804254      1.669301
  C      -3.878365     -6.011360      0.897837
  C      -2.613364     -6.903307      1.020585
  N      -2.312239     -7.320621      2.360835
  C      -3.218631     -8.220728      3.036797
  C      -4.005706     -7.599590      4.196381
  N      -4.745525     -6.415210      3.815409
  Mo     -4.237724     -4.288177      3.602190
  N      -2.366084     -4.900185      4.196640
  C      -1.197257     -5.307528      3.458600
  C      -1.165912     -6.811230      3.059710
  H      -0.291085     -5.096330      4.052026
  H      -1.127421     -4.688652      2.555740
  H      -1.030318     -7.417746      3.967701
  H      -0.249201     -6.937242      2.452361
  H      -4.693969     -8.361985      4.597160
  H      -3.310470     -7.360555      5.021457
  H      -3.923554     -8.614786      2.289795
  H      -2.666132     -9.089681      3.443387
  H      -4.050044     -5.775830     -0.165845
  H      -4.752383     -6.566746      1.260209
  H      -1.745658     -6.356394      0.621528
  H      -2.777129     -7.778027      0.362800
  C      -3.111257     -3.698832      1.218363
  C      -2.727387     -3.317472     -0.086751
  C      -2.158665     -2.063362     -0.246830
  C      -1.962709     -1.222282      0.859762
  C      -2.326973     -1.684642      2.126848
  C      -1.950820     -0.927782      3.354339
  O      -1.831645     -1.421472      4.457230
  C      -1.780759      0.594555      3.179522
  O      -2.655303      1.310321      2.796148
  Br     -0.032302      1.230059      3.773775
  N      -2.883084     -2.895838      2.284943
  C      -6.003252     -6.193080      4.252930
  C      -7.028069     -6.982767      4.804400
  C      -8.246438     -6.357485      5.066272
  C      -8.451939     -4.995467      4.796387
  C      -7.389018     -4.246519      4.291832
  C      -7.545783     -2.839901      3.856468
  O      -8.441067     -2.103192      4.264568
  C      -6.635554     -2.449707      2.721493
  O      -5.650490     -3.074864      2.294775
  Br     -7.176852     -0.870510      1.787079
  N      -6.208149     -4.858275      4.089217
  C      -2.535823     -5.128956      5.515770
  C      -1.660489     -5.669592      6.479084
  C      -2.171968     -5.919558      7.742737
  C      -3.519128     -5.651166      8.030757
  C      -4.308400     -5.054810      7.047867
  C      -5.721875     -4.701587      7.420775
  O      -6.514251     -5.529782      7.809479
  C      -6.043065     -3.181807      7.478794
  O      -5.201994     -2.331594      7.407452
  Br     -7.910349     -2.804336      7.811600
  N      -3.817357     -4.779933      5.827472
  H      -2.898794     -3.976894     -0.936150
  H      -1.862021     -1.724725     -1.240283
  H      -1.494038     -0.246506      0.739878
  H      -6.882201     -8.041712      5.009979
  H      -9.066992     -6.946586      5.477908
  H      -9.416892     -4.514369      4.944135
  H      -0.625952     -5.896333      6.226466
  H      -1.529917     -6.343838      8.515724
  H      -3.946883     -5.861616      9.009479
  N      -4.532388     -2.587265      4.539997
  H      -4.663527     -1.700870      4.053837
  H      -4.291418     -2.443898      5.519886
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998832230083
  N      -3.752347     -4.803655      1.669591
  C      -3.877961     -6.010871      0.898369
  C      -2.613149     -6.903024      1.021081
  N      -2.311691     -7.320829      2.361190
  C      -3.218396     -8.220506      3.037234
  C      -4.004951     -7.599129      4.197038
  N      -4.744856     -6.414709      3.816528
  Mo     -4.237966     -4.288280      3.602275
  N      -2.366188     -4.898834      4.197704
  C      -1.197814     -5.306593      3.459106
  C      -1.165952     -6.810347      3.060138
  H      -0.291442     -5.095697      4.052384
  H      -1.128260     -4.687583      2.556337
  H      -1.029516     -7.416695      3.968127
  H      -0.249217     -6.935476      2.452649
  H      -4.693032     -8.361296      4.598538
  H      -3.309014     -7.360090      5.021528
  H      -3.923703     -8.614084      2.290345
  H      -2.666271     -9.089740      3.443718
  H      -4.049325     -5.775597     -0.165439
  H      -4.752159     -6.566096      1.260557
  H      -1.745347     -6.356431      0.621796
  H      -2.777281     -7.777649      0.363282
  C      -3.111739     -3.697660      1.218702
  C      -2.728590     -3.316649     -0.086744
  C      -2.158906     -2.063007     -0.247037
  C      -1.961618     -1.222270      0.859628
  C      -2.326177     -1.684078      2.126712
  C      -1.950977     -0.926161      3.353640
  O      -1.835201     -1.417598      4.457982
  C      -1.777786      0.595405      3.177493
  O      -2.653573      1.314913      2.804317
  Br     -0.020309      1.224553      3.753006
  N      -2.883662     -2.894630      2.285196
  C      -6.003067     -6.193516      4.253234
  C      -7.027716     -6.983709      4.804413
  C      -8.246580     -6.358867      5.065211
  C      -8.452535     -4.997181      4.794942
  C      -7.389862     -4.247489      4.290884
  C      -7.546717     -2.840714      3.856253
  O      -8.442143     -2.104331      4.264492
  C      -6.635955     -2.449336      2.721967
  O      -5.651089     -3.074241      2.294336
  Br     -7.175873     -0.868338      1.789717
  N      -6.208666     -4.858860      4.089026
  C      -2.536099     -5.128535      5.516820
  C      -1.661154     -5.670333      6.479634
  C      -2.172748     -5.921388      7.743161
  C      -3.519769     -5.652790      8.030951
  C      -4.308916     -5.055384      7.048492
  C      -5.722145     -4.702286      7.422062
  O      -6.513842     -5.530373      7.812476
  C      -6.044602     -3.182598      7.478847
  O      -5.203680     -2.332155      7.407628
  Br     -7.911933     -2.805656      7.810381
  N      -3.817645     -4.779553      5.828473
  H      -2.901187     -3.976032     -0.935924
  H      -1.862374     -1.724278     -1.240495
  H      -1.491483     -0.247167      0.739474
  H      -6.881247     -8.042479      5.010418
  H      -9.067173     -6.948244      5.476397
  H      -9.417749     -4.516382      4.942172
  H      -0.626744     -5.897290      6.226623
  H      -1.530895     -6.346699      8.515721
  H      -3.947548     -5.863939      9.009532
  N      -4.533315     -2.587309      4.540039
  H      -4.664068     -1.700996      4.053627
  H      -4.293085     -2.443569      5.520061
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998838075589
  N      -3.752141     -4.801993      1.670786
  C      -3.877503     -6.009284      0.899696
  C      -2.612856     -6.901614      1.022378
  N      -2.311000     -7.320234      2.362213
  C      -3.217996     -8.219638      3.038167
  C      -4.003991     -7.598291      4.198386
  N      -4.743941     -6.413735      3.818545
  Mo     -4.238060     -4.288310      3.603155
  N      -2.366302     -4.896725      4.200013
  C      -1.198424     -5.304929      3.460742
  C      -1.165969     -6.808620      3.061493
  H      -0.291910     -5.094317      4.053955
  H      -1.129116     -4.685651      2.558167
  H      -1.028784     -7.414896      3.969424
  H      -0.249131     -6.932889      2.454006
  H      -4.692018     -8.360196      4.600399
  H      -3.307283     -7.359509      5.022293
  H      -3.923713     -8.612601      2.291353
  H      -2.666294     -9.089258      3.444382
  H      -4.048421     -5.774094     -0.164205
  H      -4.751876     -6.564465      1.261498
  H      -1.744905     -6.355397      0.622914
  H      -2.777464     -7.776044      0.364463
  C      -3.112087     -3.695501      1.219908
  C      -2.729795     -3.315574     -0.086055
  C      -2.159321     -2.062374     -0.247407
  C      -1.960829     -1.221542      0.858981
  C      -2.325614     -1.682315      2.126345
  C      -1.952423     -0.921847      3.351879
  O      -1.840631     -1.408807      4.458739
  C      -1.771616      0.597861      3.172036
  O      -2.649094      1.325151      2.818938
  Br      0.004804      1.212045      3.706861
  N      -2.884240     -2.892180      2.286010
  C      -6.003089     -6.193721      4.253892
  C      -7.027342     -6.985012      4.804127
  C      -8.246851     -6.360933      5.063939
  C      -8.453290     -4.999458      4.793773
  C      -7.390966     -4.248643      4.290497
  C      -7.548239     -2.841518      3.857389
  O      -8.444348     -2.106146      4.265857
  C      -6.636912     -2.447951      2.724224
  O      -5.652324     -3.071998      2.294603
  Br     -7.176084     -0.864238      1.795854
  N      -6.209325     -4.859292      4.089236
  C      -2.536516     -5.128507      5.519040
  C      -1.661951     -5.672168      6.480876
  C      -2.173743     -5.925153      7.744163
  C      -3.520565     -5.656629      8.031878
  C      -4.309607     -5.057543      7.050170
  C      -5.722912     -4.705531      7.423823
  O      -6.512981     -5.533930      7.817033
  C      -6.049015     -3.186314      7.475393
  O      -5.209557     -2.334479      7.402712
  Br     -7.918080     -2.812137      7.797802
  N      -3.817903     -4.779569      5.830924
  H      -2.903492     -3.975514     -0.934555
  H      -1.863074     -1.724097     -1.241087
  H      -1.489347     -0.247065      0.738370
  H      -6.879821     -8.043543      5.010468
  H      -9.067533     -6.950696      5.474380
  H      -9.418867     -4.519228      4.940598
  H      -0.627761     -5.899571      6.227396
  H      -1.532023     -6.352052      8.515921
  H      -3.948327     -5.869191      9.010167
  N      -4.533798     -2.587717      4.541620
  H      -4.664589     -1.701292      4.055406
  H      -4.293805     -2.443801      5.521672
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998790458061
  N      -3.750720     -4.797673      1.672873
  C      -3.874833     -6.005826      0.902966
  C      -2.610874     -6.898763      1.027087
  N      -2.308781     -7.318910      2.366504
  C      -3.217066     -8.217006      3.042216
  C      -4.002148     -7.594698      4.202642
  N      -4.741456     -6.409744      3.823295
  Mo     -4.237391     -4.287441      3.604040
  N      -2.366307     -4.889751      4.206093
  C      -1.199653     -5.300580      3.465824
  C      -1.165833     -6.804303      3.067178
  H      -0.293204     -5.090067      4.059328
  H      -1.130298     -4.681426      2.563248
  H      -1.027739     -7.409664      3.975580
  H      -0.248340     -6.927703      2.460610
  H      -4.690984     -8.355132      4.605795
  H      -3.303812     -7.356659      5.025353
  H      -3.923554     -8.608792      2.295550
  H      -2.667013     -9.087493      3.448738
  H      -4.043594     -5.771276     -0.161420
  H      -4.749954     -6.560693      1.263281
  H      -1.742036     -6.354325      0.627187
  H      -2.776857     -7.773066      0.369388
  C      -3.110306     -3.691148      1.221666
  C      -2.727244     -3.316277     -0.085286
  C      -2.155264     -2.064063     -0.251021
  C      -1.956889     -1.220851      0.853422
  C      -2.323957     -1.677354      2.121735
  C      -1.958883     -0.907016      3.342108
  O      -1.861000     -1.377978      4.457534
  C      -1.764509      0.607966      3.150241
  O      -2.647924      1.353477      2.856510
  Br      0.056446      1.187676      3.571202
  N      -2.884782     -2.885420      2.285871
  C      -6.004249     -6.192644      4.252459
  C      -7.028103     -6.988057      4.796883
  C      -8.250008     -6.366621      5.051966
  C      -8.457124     -5.005571      4.782224
  C      -7.395169     -4.251049      4.283371
  C      -7.554269     -2.843127      3.854403
  O      -8.453603     -2.111405      4.262102
  C      -6.639404     -2.442322      2.726604
  O      -5.654779     -3.062776      2.291714
  Br     -7.176413     -0.850290      1.810003
  N      -6.211423     -4.858924      4.085946
  C      -2.538305     -5.128699      5.524735
  C      -1.665477     -5.679535      6.483026
  C      -2.178748     -5.939325      7.745117
  C      -3.524583     -5.670041      8.032576
  C      -4.312446     -5.063160      7.053991
  C      -5.725559     -4.713035      7.428291
  O      -6.511472     -5.543173      7.826688
  C      -6.054153     -3.194163      7.488292
  O      -5.211917     -2.342968      7.443755
  Br     -7.920193     -2.826084      7.825982
  N      -3.818718     -4.778247      5.837343
  H      -2.901117     -3.979650     -0.931021
  H      -1.858055     -1.729170     -1.245476
  H      -1.482688     -0.247611      0.731647
  H      -6.877248     -8.045865      5.004003
  H      -9.072060     -6.957403      5.458080
  H      -9.424258     -4.527514      4.926086
  H      -0.632303     -5.910100      6.228489
  H      -1.537971     -6.372614      8.513984
  H      -3.952401     -5.887193      9.009832
  N      -4.533534     -2.587958      4.544504
  H      -4.667650     -1.701475      4.059211
  H      -4.291818     -2.442666      5.523870
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998843185964
  N      -3.751422     -4.799379      1.672342
  C      -3.876177     -6.006882      0.901319
  C      -2.611581     -6.899160      1.024733
  N      -2.310053     -7.318471      2.364393
  C      -3.217342     -8.218024      3.039691
  C      -4.003495     -7.597050      4.200068
  N      -4.743059     -6.412220      3.820453
  Mo     -4.237665     -4.288450      3.603863
  N      -2.366703     -4.894169      4.203558
  C      -1.198752     -5.302943      3.464384
  C      -1.165812     -6.806365      3.064824
  H      -0.292588     -5.092293      4.058154
  H      -1.128972     -4.683401      2.562048
  H      -1.029105     -7.412760      3.972740
  H      -0.248457     -6.930595      2.458142
  H      -4.692068     -8.358637      4.601623
  H      -3.306691     -7.358896      5.024032
  H      -3.922974     -8.610586      2.292604
  H      -2.666071     -9.087965      3.445805
  H      -4.046273     -5.771590     -0.162661
  H      -4.750728     -6.562229      1.262343
  H      -1.743284     -6.353282      0.625575
  H      -2.776313     -7.773438      0.366646
  C      -3.110904     -3.693033      1.221147
  C      -2.728701     -3.315943     -0.085470
  C      -2.157937     -2.063066     -0.249560
  C      -1.959304     -1.220797      0.855614
  C      -2.324326     -1.679469      2.123854
  C      -1.954086     -0.914212      3.346613
  O      -1.855592     -1.392114      4.458873
  C      -1.767672      0.603277      3.161022
  O      -2.651183      1.340120      2.845726
  Br      0.035058      1.198859      3.630095
  N      -2.883530     -2.888656      2.286143
  C      -6.003908     -6.193230      4.252971
  C      -7.027816     -6.986345      4.800600
  C      -8.248342     -6.363517      5.058786
  C      -8.455103     -5.002045      4.788935
  C      -7.392842     -4.249843      4.287405
  C      -7.551317     -2.842443      3.855850
  O      -8.448851     -2.108842      4.264481
  C      -6.638233     -2.445278      2.725552
  O      -5.653647     -3.067538      2.293551
  Br     -7.176963     -0.857501      1.803082
  N      -6.210317     -4.859174      4.087428
  C      -2.537953     -5.129436      5.522279
  C      -1.663723     -5.676010      6.482498
  C      -2.176074     -5.932443      7.745088
  C      -3.522599     -5.664203      8.033127
  C      -4.311224     -5.061550      7.052986
  C      -5.724342     -4.709861      7.427002
  O      -6.512595     -5.538732      7.823061
  C      -6.050232     -3.190645      7.482761
  O      -5.210329     -2.338963      7.413529
  Br     -7.919382     -2.817387      7.803445
  N      -3.818843     -4.780044      5.834820
  H      -2.902570     -3.977773     -0.932439
  H      -1.861740     -1.726793     -1.243889
  H      -1.486968     -0.246741      0.734174
  H      -6.878845     -8.044572      5.007260
  H      -9.069498     -6.953732      5.467561
  H      -9.421363     -4.522881      4.934609
  H      -0.629849     -5.904345      6.228709
  H      -1.534487     -6.361888      8.515521
  H      -3.950335     -5.878977      9.010924
  N      -4.533217     -2.588787      4.543722
  H      -4.664060     -1.701945      4.058256
  H      -4.292648     -2.445127      5.523637
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998810877012
  N      -3.752919     -4.799915      1.672905
  C      -3.877356     -6.006925      0.900863
  C      -2.611586     -6.897741      1.023539
  N      -2.310302     -7.316361      2.363367
  C      -3.216222     -8.217825      3.038079
  C      -4.003789     -7.598654      4.198417
  N      -4.744123     -6.414205      3.818810
  Mo     -4.238751     -4.289072      3.604764
  N      -2.367490     -4.896257      4.202574
  C      -1.198267     -5.302724      3.464210
  C      -1.165272     -6.805803      3.063679
  H      -0.292402     -5.091550      4.058158
  H      -1.128541     -4.682683      2.562153
  H      -1.029360     -7.413165      3.971071
  H      -0.247945     -6.930076      2.456881
  H      -4.691737     -8.361680      4.598437
  H      -3.308495     -7.360192      5.023550
  H      -3.920815     -8.611350      2.290494
  H      -2.663412     -9.087030      3.443745
  H      -4.048850     -5.771079     -0.162749
  H      -4.751005     -6.563303      1.262529
  H      -1.744133     -6.349953      0.625112
  H      -2.774599     -7.771986      0.364941
  C      -3.113041     -3.693219      1.221710
  C      -2.731669     -3.313890     -0.084584
  C      -2.162607     -2.060141     -0.247161
  C      -1.963843     -1.218862      0.858726
  C      -2.326702     -1.679718      2.126842
  C      -1.952758     -0.918279      3.351462
  O      -1.840320     -1.403740      4.459001
  C      -1.758899      0.599213      3.168920
  O      -2.634599      1.336795      2.833757
  Br      0.043675      1.187484      3.644159
  N      -2.884231     -2.890052      2.287505
  C      -6.003535     -6.194455      4.253903
  C      -7.027236     -6.986380      4.803659
  C      -8.246950     -6.363025      5.064494
  C      -8.453947     -5.001147      4.795282
  C      -7.391714     -4.250185      4.292002
  C      -7.549917     -2.842873      3.859464
  O      -8.446646     -2.108563      4.268843
  C      -6.638998     -2.447964      2.726732
  O      -5.654677     -3.071449      2.296338
  Br     -7.179285     -0.862774      1.800930
  N      -6.210002     -4.860180      4.089580
  C      -2.538136     -5.128777      5.521323
  C      -1.662723     -5.671539      6.483301
  C      -2.174496     -5.925764      7.746117
  C      -3.521960     -5.659591      8.034213
  C      -4.311319     -5.061080      7.052541
  C      -5.725059     -4.709711      7.425470
  O      -6.517235     -5.538876      7.812770
  C      -6.055868     -3.191364      7.462216
  O      -5.218541     -2.337379      7.392181
  Br     -7.925905     -2.821764      7.787514
  N      -3.819737     -4.781413      5.833546
  H      -2.905244     -3.974360     -0.932691
  H      -1.867460     -1.722431     -1.241357
  H      -1.493327     -0.243939      0.737699
  H      -6.879444     -8.045010      5.009385
  H      -9.067159     -6.953338      5.475070
  H      -9.419645     -4.521467      4.942791
  H      -0.628007     -5.897151      6.230405
  H      -1.532204     -6.351772      8.517944
  H      -3.949942     -5.873211      9.012150
  N      -4.535283     -2.589605      4.544362
  H      -4.663228     -1.702351      4.058920
  H      -4.296784     -2.447590      5.525062
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998847329707
  N      -3.752571     -4.799372      1.672703
  C      -3.876578     -6.006944      0.901474
  C      -2.611011     -6.897881      1.024955
  N      -2.309746     -7.316406      2.364846
  C      -3.216064     -8.217246      3.039772
  C      -4.003480     -7.597310      4.199842
  N      -4.743478     -6.412823      3.819867
  Mo     -4.238417     -4.288664      3.604099
  N      -2.367397     -4.894005      4.203587
  C      -1.198550     -5.301617      3.465096
  C      -1.165247     -6.804854      3.065366
  H      -0.292725     -5.090217      4.059070
  H      -1.128793     -4.681976      2.562787
  H      -1.029157     -7.411607      3.973136
  H      -0.247735     -6.929241      2.458905
  H      -4.691798     -8.359696      4.600373
  H      -3.307799     -7.358840      5.024641
  H      -3.920828     -8.610750      2.292346
  H      -2.663755     -9.086530      3.445926
  H      -4.047409     -5.771658     -0.162372
  H      -4.750448     -6.563106      1.262888
  H      -1.743280     -6.350769      0.626229
  H      -2.774390     -7.772337      0.366737
  C      -3.112307     -3.692992      1.221045
  C      -2.730182     -3.315602     -0.085517
  C      -2.160620     -2.062201     -0.249689
  C      -1.962322     -1.219753      0.855325
  C      -2.326191     -1.678926      2.123774
  C      -1.954916     -0.914230      3.346776
  O      -1.847310     -1.394738      4.457064
  C      -1.759128      0.602129      3.160579
  O      -2.639542      1.344721      2.850245
  Br      0.049379      1.184981      3.622877
  N      -2.884316     -2.888688      2.286036
  C      -6.004038     -6.193705      4.252786
  C      -7.027864     -6.986763      4.800536
  C      -8.248343     -6.364118      5.059466
  C      -8.455378     -5.002418      4.790061
  C      -7.393100     -4.250457      4.288306
  C      -7.551817     -2.843019      3.856625
  O      -8.449747     -2.109794      4.265217
  C      -6.639544     -2.446192      2.725651
  O      -5.655193     -3.068763      2.294019
  Br     -7.178839     -0.858617      1.802940
  N      -6.210652     -4.859656      4.087547
  C      -2.538618     -5.128350      5.522272
  C      -1.663749     -5.673342      6.483156
  C      -2.176014     -5.929803      7.745540
  C      -3.523163     -5.663395      8.033508
  C      -4.312097     -5.062114      7.052962
  C      -5.725777     -4.711549      7.426362
  O      -6.514879     -5.541283      7.818799
  C      -6.052627     -3.192678      7.480606
  O      -5.213735     -2.340096      7.411391
  Br     -7.922309     -2.821004      7.802995
  N      -3.819914     -4.780333      5.834689
  H      -2.903460     -3.977393     -0.932646
  H      -1.864862     -1.725937     -1.244168
  H      -1.491065     -0.245193      0.733779
  H      -6.879188     -8.045166      5.006625
  H      -9.069165     -6.954616      5.468519
  H      -9.421584     -4.523347      4.936283
  H      -0.629361     -5.900024      6.229956
  H      -1.534072     -6.357956      8.516438
  H      -3.951199     -5.878589      9.011079
  N      -4.534948     -2.589180      4.543698
  H      -4.664084     -1.702098      4.058224
  H      -4.295488     -2.446318      5.524011
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998813250419
  N      -3.751342     -4.797582      1.673938
  C      -3.875448     -6.005271      0.902869
  C      -2.610545     -6.897022      1.026703
  N      -2.309537     -7.316536      2.366379
  C      -3.216765     -8.216700      3.040871
  C      -4.003669     -7.596340      4.201109
  N      -4.742567     -6.411086      3.821594
  Mo     -4.236698     -4.288507      3.605021
  N      -2.366359     -4.892693      4.206346
  C      -1.198183     -5.301835      3.467389
  C      -1.165382     -6.804957      3.067536
  H      -0.292282     -5.091076      4.061528
  H      -1.128055     -4.682045      2.565237
  H      -1.029448     -7.411737      3.975312
  H      -0.247701     -6.929575      2.461419
  H      -4.692866     -8.357869      4.601657
  H      -3.307394     -7.358886      5.025690
  H      -3.921928     -8.609266      2.293337
  H      -2.665502     -9.086671      3.446942
  H      -4.045415     -5.769849     -0.161081
  H      -4.749847     -6.560988      1.263623
  H      -1.742210     -6.350852      0.628025
  H      -2.774766     -7.771173      0.368303
  C      -3.109981     -3.691643      1.222333
  C      -2.726836     -3.316199     -0.084391
  C      -2.155741     -2.063548     -0.249879
  C      -1.957594     -1.220309      0.854479
  C      -2.323048     -1.677853      2.123056
  C      -1.954958     -0.909791      3.344297
  O      -1.870526     -1.381471      4.460461
  C      -1.770551      0.607275      3.156774
  O      -2.656457      1.346087      2.853835
  Br      0.051818      1.193864      3.561111
  N      -2.882545     -2.886677      2.286724
  C      -6.004482     -6.192365      4.251901
  C      -7.028867     -6.986639      4.796606
  C      -8.249867     -6.364316      5.053872
  C      -8.456126     -5.002458      4.785434
  C      -7.393412     -4.249571      4.285900
  C      -7.551949     -2.841515      3.856454
  O      -8.450170     -2.109064      4.265692
  C      -6.637918     -2.441794      2.727900
  O      -5.654291     -3.063652      2.293713
  Br     -7.174896     -0.849658      1.811079
  N      -6.210512     -4.858382      4.086465
  C      -2.538460     -5.130161      5.524800
  C      -1.664600     -5.678826      6.484137
  C      -2.177606     -5.938051      7.745945
  C      -3.524209     -5.670551      8.033939
  C      -4.312288     -5.065489      7.054771
  C      -5.725591     -4.714537      7.428455
  O      -6.512555     -5.543791      7.826341
  C      -6.051249     -3.195387      7.487200
  O      -5.211321     -2.343671      7.419161
  Br     -7.920105     -2.822887      7.810388
  N      -3.819127     -4.780831      5.837640
  H      -2.900355     -3.978997     -0.930666
  H      -1.859113     -1.728705     -1.244543
  H      -1.484903     -0.246370      0.732793
  H      -6.879713     -8.045001      5.002348
  H      -9.071729     -6.954862      5.460716
  H      -9.422623     -4.523644      4.930636
  H      -0.630708     -5.907196      6.230532
  H      -1.536294     -6.369306      8.515596
  H      -3.952430     -5.887548      9.011029
  N      -4.532338     -2.589535      4.545963
  H      -4.661673     -1.702084      4.061177
  H      -4.292173     -2.446787      5.526103
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998849391137
  N      -3.752371     -4.798079      1.673822
  C      -3.876261     -6.005767      0.902621
  C      -2.610664     -6.896601      1.026233
  N      -2.309550     -7.315422      2.366067
  C      -3.215899     -8.216495      3.040583
  C      -4.003377     -7.596890      4.200823
  N      -4.742880     -6.412015      3.821186
  Mo     -4.237555     -4.289031      3.604809
  N      -2.367030     -4.893128      4.205658
  C      -1.198236     -5.301068      3.467036
  C      -1.165106     -6.804088      3.066942
  H      -0.292461     -5.089869      4.061169
  H      -1.128327     -4.681135      2.564944
  H      -1.029224     -7.411119      3.974560
  H      -0.247478     -6.928523      2.460670
  H      -4.692079     -8.359099      4.600975
  H      -3.307665     -7.358985      5.025744
  H      -3.920641     -8.609728      2.292994
  H      -2.663741     -9.085974      3.446523
  H      -4.047022     -5.770436     -0.161209
  H      -4.750135     -6.561979      1.263911
  H      -1.742857     -6.349491      0.627668
  H      -2.773994     -7.770928      0.367831
  C      -3.111869     -3.691803      1.221715
  C      -2.730281     -3.315818     -0.085321
  C      -2.159924     -2.062888     -0.250870
  C      -1.960522     -1.219974      0.853543
  C      -2.324247     -1.678035      2.122470
  C      -1.953998     -0.911201      3.344091
  O      -1.861288     -1.385911      4.458331
  C      -1.759551      0.604648      3.156243
  O      -2.644497      1.350714      2.868646
  Br      0.061171      1.181067      3.580928
  N      -2.883261     -2.887176      2.286130
  C      -6.004145     -6.193137      4.252780
  C      -7.028097     -6.986708      4.799330
  C      -8.248767     -6.364221      5.057825
  C      -8.455538     -5.002403      4.788967
  C      -7.393147     -4.250142      4.287839
  C      -7.551888     -2.842338      3.857367
  O      -8.449523     -2.109430      4.267196
  C      -6.638963     -2.443736      2.727561
  O      -5.655489     -3.066207      2.294121
  Br     -7.176754     -0.852902      1.809079
  N      -6.210613     -4.859185      4.087229
  C      -2.538666     -5.128946      5.524221
  C      -1.663932     -5.675273      6.484416
  C      -2.176383     -5.933431      7.746455
  C      -3.523517     -5.667441      8.034530
  C      -4.312273     -5.064813      7.054593
  C      -5.726061     -4.714787      7.427770
  O      -6.514515     -5.544534      7.821559
  C      -6.055824     -3.196287      7.475064
  O      -5.218025     -2.342629      7.406044
  Br     -7.925623     -2.827162      7.799191
  N      -3.819763     -4.780946      5.836990
  H      -2.904530     -3.978218     -0.931763
  H      -1.864476     -1.727582     -1.245748
  H      -1.488265     -0.245915      0.731371
  H      -6.879219     -8.045090      5.005302
  H      -9.069894     -6.954781      5.466151
  H      -9.421806     -4.523424      4.935058
  H      -0.629592     -5.901973      6.231081
  H      -1.534492     -6.362687      8.516771
  H      -3.951697     -5.883979      9.011735
  N      -4.533754     -2.589877      4.545050
  H      -4.661217     -1.702396      4.059865
  H      -4.294711     -2.447605      5.525553
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998811146063
  N      -3.753928     -4.798232      1.673630
  C      -3.875959     -6.005984      0.902086
  C      -2.608882     -6.894668      1.026205
  N      -2.308350     -7.312388      2.366460
  C      -3.213335     -8.215375      3.040252
  C      -4.003041     -7.597306      4.199774
  N      -4.743758     -6.413378      3.819421
  Mo     -4.240062     -4.289095      3.604558
  N      -2.369140     -4.892296      4.205354
  C      -1.198869     -5.298044      3.467872
  C      -1.164150     -6.800921      3.067634
  H      -0.293790     -5.085511      4.062545
  H      -1.129159     -4.677957      2.565828
  H      -1.028631     -7.408168      3.975164
  H      -0.246157     -6.924778      2.461748
  H      -4.691009     -8.360882      4.598673
  H      -3.309011     -7.358485      5.025853
  H      -3.916614     -8.610084      2.292042
  H      -2.659646     -9.083748      3.446505
  H      -4.047195     -5.770747     -0.161685
  H      -4.748956     -6.563557      1.263417
  H      -1.741881     -6.345684      0.628437
  H      -2.769913     -7.769292      0.367601
  C      -3.114421     -3.691363      1.221600
  C      -2.732639     -3.313846     -0.085004
  C      -2.164512     -2.059827     -0.249524
  C      -1.966219     -1.217279      0.855305
  C      -2.328728     -1.676893      2.124031
  C      -1.957530     -0.911733      3.346792
  O      -1.839887     -1.393461      4.455594
  C      -1.743729      0.601749      3.158037
  O      -2.617260      1.356680      2.858735
  Br      0.087078      1.154553      3.568410
  N      -2.886003     -2.887105      2.286551
  C      -6.004685     -6.195138      4.251411
  C      -7.028440     -6.988985      4.798053
  C      -8.249534     -6.367342      5.056551
  C      -8.457364     -5.005522      4.787784
  C      -7.395128     -4.252883      4.287037
  C      -7.554526     -2.845194      3.856056
  O      -8.453380     -2.113069      4.264676
  C      -6.642396     -2.447225      2.725413
  O      -5.658332     -3.069719      2.293697
  Br     -7.181460     -0.858230      1.804558
  N      -6.212229     -4.861219      4.086316
  C      -2.540888     -5.126681      5.523844
  C      -1.665404     -5.670628      6.485038
  C      -2.177834     -5.929039      7.746742
  C      -3.525751     -5.665338      8.034401
  C      -4.314893     -5.064165      7.054090
  C      -5.729023     -4.715232      7.427624
  O      -6.517990     -5.546371      7.817246
  C      -6.054319     -3.196478      7.490937
  O      -5.215959     -2.343614      7.419901
  Br     -7.924617     -2.824756      7.812438
  N      -3.822793     -4.780677      5.836018
  H      -2.905367     -3.975753     -0.932161
  H      -1.869353     -1.723612     -1.244212
  H      -1.495678     -0.242358      0.733586
  H      -6.879514     -8.047486      5.003555
  H      -9.070110     -6.958722      5.464837
  H      -9.423928     -4.527146      4.933827
  H      -0.630360     -5.894981      6.232396
  H      -1.535597     -6.356578      8.517763
  H      -3.954232     -5.882181      9.011411
  N      -4.539242     -2.590077      4.543878
  H      -4.665969     -1.702652      4.058419
  H      -4.302399     -2.448252      5.524988
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998857859757
  N      -3.753113     -4.797663      1.674188
  C      -3.876031     -6.005512      0.902940
  C      -2.609698     -6.895229      1.026919
  N      -2.308956     -7.313540      2.366973
  C      -3.214635     -8.215635      3.040976
  C      -4.003255     -7.596843      4.200889
  N      -4.743005     -6.412202      3.820994
  Mo     -4.238160     -4.289192      3.605000
  N      -2.367697     -4.892300      4.206439
  C      -1.198266     -5.299448      3.468272
  C      -1.164551     -6.802319      3.068049
  H      -0.292835     -5.087669      4.062704
  H      -1.128418     -4.679360      2.566264
  H      -1.028927     -7.409526      3.975590
  H      -0.246740     -6.926621      2.462007
  H      -4.691869     -8.359555      4.600252
  H      -3.308356     -7.358794      5.026451
  H      -3.918654     -8.609514      2.293035
  H      -2.661809     -9.084637      3.447037
  H      -4.046999     -5.770271     -0.160869
  H      -4.749477     -6.562383      1.264237
  H      -1.742247     -6.347242      0.628772
  H      -2.771877     -7.769684      0.368386
  C      -3.112857     -3.691260      1.221821
  C      -2.731279     -3.315231     -0.085194
  C      -2.161531     -2.062035     -0.250913
  C      -1.962193     -1.219029      0.853376
  C      -2.325351     -1.677278      2.122413
  C      -1.955197     -0.910238      3.343947
  O      -1.858622     -1.385407      4.457692
  C      -1.753348      0.604498      3.155274
  O      -2.635282      1.355944      2.872762
  Br      0.077096      1.167956      3.556113
  N      -2.884001     -2.886602      2.286194
  C      -6.004482     -6.193668      4.252002
  C      -7.028552     -6.987620      4.797762
  C      -8.249493     -6.365544      5.055958
  C      -8.456479     -5.003628      4.787542
  C      -7.394014     -4.251054      4.287099
  C      -7.552939     -2.843055      3.857160
  O      -8.451115     -2.110735      4.266860
  C      -6.640107     -2.443920      2.727464
  O      -5.656907     -3.066462      2.293853
  Br     -7.177577     -0.852186      1.810106
  N      -6.211282     -4.859751      4.086566
  C      -2.539571     -5.128117      5.524928
  C      -1.664583     -5.674025      6.485245
  C      -2.177127     -5.933128      7.746965
  C      -3.524611     -5.668387      8.034862
  C      -4.313445     -5.065754      7.055051
  C      -5.727485     -4.716612      7.428224
  O      -6.515631     -5.547038      7.821141
  C      -6.056323     -3.198110      7.480731
  O      -5.218728     -2.344383      7.410572
  Br     -7.926263     -2.828880      7.805113
  N      -3.820940     -4.781010      5.837579
  H      -2.905206     -3.977689     -0.931660
  H      -1.866297     -1.726819     -1.245891
  H      -1.490255     -0.244811      0.731137
  H      -6.879650     -8.046085      5.003331
  H      -9.070626     -6.956495      5.463713
  H      -9.422893     -4.524915      4.933508
  H      -0.629940     -5.899671      6.232176
  H      -1.535126     -6.362165      8.517322
  H      -3.953015     -5.885762      9.011785
  N      -4.535552     -2.590186      4.545045
  H      -4.661917     -1.702550      4.059866
  H      -4.297709     -2.448377      5.525911
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998860716720
  N      -3.753373     -4.796986      1.674686
  C      -3.875768     -6.004958      0.903442
  C      -2.609073     -6.894090      1.027688
  N      -2.308573     -7.312228      2.367846
  C      -3.213905     -8.214932      3.041447
  C      -4.003096     -7.596679      4.201283
  N      -4.742841     -6.412043      3.821394
  Mo     -4.238229     -4.289452      3.605243
  N      -2.367993     -4.891563      4.207578
  C      -1.198254     -5.298340      3.469572
  C      -1.164230     -6.801066      3.069113
  H      -0.293019     -5.086372      4.064234
  H      -1.128410     -4.678032      2.567713
  H      -1.028701     -7.408439      3.976560
  H      -0.246305     -6.925217      2.463204
  H      -4.691764     -8.359584      4.600170
  H      -3.308545     -7.358728      5.027163
  H      -3.917576     -8.609021      2.293284
  H      -2.660791     -9.083766      3.447479
  H      -4.046766     -5.769775     -0.160365
  H      -4.749030     -6.562152      1.264668
  H      -1.741769     -6.345685      0.629793
  H      -2.770655     -7.768581      0.369047
  C      -3.113315     -3.690462      1.222032
  C      -2.732327     -3.314853     -0.085238
  C      -2.162543     -2.061726     -0.251563
  C      -1.962461     -1.218626      0.852495
  C      -2.325104     -1.676587      2.121799
  C      -1.955295     -0.908723      3.342779
  O      -1.862202     -1.381962      4.457704
  C      -1.749062      0.605038      3.152952
  O      -2.630737      1.361453      2.883652
  Br      0.090125      1.158281      3.529618
  N      -2.883993     -2.885734      2.286179
  C      -6.004650     -6.193813      4.251724
  C      -7.028750     -6.988037      4.796968
  C      -8.249863     -6.366179      5.054909
  C      -8.456927     -5.004235      4.786726
  C      -7.394460     -4.251446      4.286597
  C      -7.553500     -2.843271      3.857195
  O      -8.451610     -2.111186      4.267456
  C      -6.640511     -2.443346      2.727889
  O      -5.657745     -3.065930      2.293603
  Br     -7.177329     -0.850180      1.812391
  N      -6.211642     -4.859965      4.086114
  C      -2.540084     -5.127782      5.526015
  C      -1.664952     -5.673782      6.486169
  C      -2.177525     -5.933882      7.747664
  C      -3.525194     -5.670024      8.035489
  C      -4.314097     -5.067079      7.055920
  C      -5.728385     -4.718902      7.428987
  O      -6.516054     -5.549879      7.821697
  C      -6.058462     -3.200644      7.480996
  O      -5.221645     -2.346186      7.410662
  Br     -7.928740     -2.832933      7.805411
  N      -3.821560     -4.781211      5.838715
  H      -2.906746     -3.977487     -0.931461
  H      -1.867757     -1.726777     -1.246761
  H      -1.490203     -0.244578      0.729904
  H      -6.879726     -8.046493      5.002487
  H      -9.071027     -6.957310      5.462339
  H      -9.423416     -4.525653      4.932624
  H      -0.630174     -5.898822      6.233119
  H      -1.535430     -6.363080      8.517853
  H      -3.953711     -5.888282      9.012165
  N      -4.536113     -2.590561      4.545272
  H      -4.661216     -1.702742      4.060111
  H      -4.299193     -2.449141      5.526421
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998861202062
  N      -3.755738     -4.794414      1.676980
  C      -3.874906     -6.003195      0.905848
  C      -2.605898     -6.888611      1.031618
  N      -2.306922     -7.305171      2.372559
  C      -3.209856     -8.211680      3.043897
  C      -4.002713     -7.596460      4.202997
  N      -4.742255     -6.411851      3.822776
  Mo     -4.238240     -4.290973      3.606705
  N      -2.369130     -4.888543      4.212869
  C      -1.197599     -5.293187      3.475841
  C      -1.162258     -6.795141      3.074383
  H      -0.293481     -5.079808      4.071664
  H      -1.127942     -4.671861      2.574628
  H      -1.027472     -7.403382      3.981368
  H      -0.243916     -6.919112      2.469020
  H      -4.691878     -8.360492      4.598833
  H      -3.310571     -7.359084      5.031046
  H      -3.911293     -8.607467      2.294499
  H      -2.654737     -9.079211      3.449991
  H      -4.046370     -5.768359     -0.157912
  H      -4.746893     -6.562429      1.266911
  H      -1.739623     -6.337536      0.635149
  H      -2.763693     -7.763452      0.372465
  C      -3.116232     -3.687672      1.222699
  C      -2.737275     -3.313503     -0.085400
  C      -2.168112     -2.060290     -0.254286
  C      -1.965257     -1.216701      0.848650
  C      -2.324987     -1.673983      2.119131
  C      -1.957044     -0.902786      3.338055
  O      -1.877302     -1.368526      4.457445
  C      -1.730719      0.606727      3.144567
  O      -2.607840      1.386730      2.937226
  Br      0.144578      1.110988      3.407955
  N      -2.884368     -2.882633      2.285907
  C      -6.005744     -6.194889      4.249214
  C      -7.030746     -6.990720      4.790216
  C      -8.252731     -6.369970      5.046599
  C      -8.459632     -5.007542      4.780720
  C      -7.396626     -4.253553      4.283630
  C      -7.555866     -2.844117      3.857944
  O      -8.454509     -2.113850      4.270169
  C      -6.642394     -2.440233      2.730308
  O      -5.662214     -3.063377      2.292531
  Br     -7.175470     -0.839305      1.824835
  N      -6.213308     -4.861211      4.083532
  C      -2.542222     -5.126453      5.531056
  C      -1.666344     -5.672653      6.490564
  C      -2.178959     -5.936939      7.751102
  C      -3.527422     -5.676784      8.038769
  C      -4.316679     -5.072856      7.060135
  C      -5.731649     -4.727380      7.432852
  O      -6.517036     -5.559192      7.828274
  C      -6.065246     -3.209695      7.480729
  O      -5.231518     -2.353056      7.402177
  Br     -7.934599     -2.845938      7.816789
  N      -3.824153     -4.782271      5.844004
  H      -2.913022     -3.976840     -0.930800
  H      -1.875405     -1.726593     -1.250509
  H      -1.492379     -0.243050      0.724704
  H      -6.881624     -8.049436      4.994332
  H      -9.074543     -6.962196      5.451119
  H      -9.426479     -4.529533      4.926101
  H      -0.630873     -5.894777      6.237783
  H      -1.536381     -6.366507      8.520689
  H      -3.956336     -5.898483      9.014498
  N      -4.538916     -2.592642      4.546662
  H      -4.658363     -1.703840      4.061943
  H      -4.306651     -2.453466      5.529268
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998866097678
  N      -3.756107     -4.796336      1.675893
  C      -3.876144     -6.005314      0.905320
  C      -2.607404     -6.891176      1.030813
  N      -2.307994     -7.306925      2.371908
  C      -3.211025     -8.212616      3.044284
  C      -4.003257     -7.596234      4.203165
  N      -4.742525     -6.411606      3.822388
  Mo     -4.237270     -4.290044      3.606242
  N      -2.367673     -4.889400      4.210346
  C      -1.196728     -5.294890      3.473004
  C      -1.162518     -6.797251      3.072619
  H      -0.292110     -5.081538      4.068067
  H      -1.127331     -4.674323      2.571236
  H      -1.027593     -7.404941      3.979950
  H      -0.244648     -6.922170      2.466725
  H      -4.692450     -8.359869      4.599776
  H      -3.310846     -7.358466      5.030888
  H      -3.912840     -8.608738      2.295411
  H      -2.655966     -9.079993      3.450786
  H      -4.048096     -5.770889     -0.158470
  H      -4.748161     -6.564026      1.267159
  H      -1.741169     -6.340542      0.633644
  H      -2.765766     -7.766354      0.372236
  C      -3.115961     -3.690295      1.221340
  C      -2.735796     -3.315422     -0.086287
  C      -2.166711     -2.062111     -0.254236
  C      -1.965042     -1.218423      0.848846
  C      -2.325334     -1.676160      2.118946
  C      -1.956802     -0.906617      3.339101
  O      -1.871238     -1.376607      4.456148
  C      -1.740310      0.605305      3.148664
  O      -2.619879      1.375179      2.914623
  Br      0.120159      1.131145      3.463825
  N      -2.884188     -2.885171      2.284755
  C      -6.005194     -6.193416      4.250068
  C      -7.030781     -6.988231      4.791696
  C      -8.252010     -6.366441      5.049033
  C      -8.458025     -5.003796      4.783339
  C      -7.394669     -4.250856      4.285515
  C      -7.553057     -2.841554      3.859022
  O      -8.450343     -2.109913      4.271734
  C      -6.640397     -2.439656      2.729957
  O      -5.660554     -3.063892      2.292835
  Br     -7.173473     -0.840350      1.821930
  N      -6.211905     -4.859485      4.084872
  C      -2.540146     -5.125754      5.528726
  C      -1.664423     -5.671436      6.488750
  C      -2.177054     -5.934506      7.749459
  C      -3.525613     -5.674138      8.036883
  C      -4.314712     -5.070705      7.057923
  C      -5.730243     -4.726615      7.430100
  O      -6.517277     -5.560290      7.818208
  C      -6.064136     -3.209227      7.483631
  O      -5.230215     -2.352035      7.413456
  Br     -7.936007     -2.847079      7.807671
  N      -3.822085     -4.781130      5.841513
  H      -2.910620     -3.978395     -0.932177
  H      -1.873317     -1.728169     -1.250191
  H      -1.493060     -0.244375      0.725235
  H      -6.882712     -8.047215      4.995273
  H      -9.074004     -6.958092      5.454048
  H      -9.424379     -4.524945      4.929285
  H      -0.628999     -5.893961      6.236082
  H      -1.534673     -6.363758      8.519395
  H      -3.954780     -5.895596      9.012560
  N      -4.536962     -2.590935      4.545276
  H      -4.657635     -1.702482      4.060202
  H      -4.303797     -2.451162      5.527592
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998865924865
  N      -3.756132     -4.797167      1.675335
  C      -3.876402     -6.006024      0.904699
  C      -2.607916     -6.892282      1.030074
  N      -2.308407     -7.308145      2.371113
  C      -3.211607     -8.213516      3.043688
  C      -4.003453     -7.596743      4.202616
  N      -4.742644     -6.412080      3.821812
  Mo     -4.237102     -4.290049      3.606152
  N      -2.367359     -4.890415      4.209404
  C      -1.196691     -5.296169      3.471876
  C      -1.162755     -6.798622      3.071596
  H      -0.291955     -5.082966      4.066818
  H      -1.127322     -4.675731      2.570026
  H      -1.027716     -7.406189      3.978989
  H      -0.245042     -6.923739      2.465523
  H      -4.692724     -8.360159      4.599513
  H      -3.310777     -7.359000      5.030140
  H      -3.913674     -8.609501      2.294981
  H      -2.656729     -9.080991      3.450215
  H      -4.048174     -5.771447     -0.159099
  H      -4.748585     -6.564564      1.266414
  H      -1.741556     -6.341953      0.632767
  H      -2.766656     -7.767436      0.371557
  C      -3.115709     -3.691289      1.221204
  C      -2.734978     -3.315685     -0.086054
  C      -2.166104     -2.062185     -0.253237
  C      -1.965266     -1.218762      0.850219
  C      -2.325905     -1.677132      2.119972
  C      -1.956925     -0.908540      3.340631
  O      -1.866864     -1.380492      4.456433
  C      -1.745669      0.604439      3.151379
  O      -2.626208      1.368889      2.903176
  Br      0.106353      1.141816      3.493096
  N      -2.884447     -2.886356      2.284974
  C      -6.005197     -6.193752      4.249686
  C      -7.030988     -6.988646      4.790904
  C      -8.252150     -6.366820      5.048245
  C      -8.457968     -5.004113      4.782798
  C      -7.394527     -4.251101      4.285299
  C      -7.553017     -2.841916      3.858559
  O      -8.449951     -2.109953      4.271424
  C      -6.640115     -2.440172      2.729637
  O      -5.659839     -3.064181      2.292956
  Br     -7.173572     -0.841677      1.820640
  N      -6.211679     -4.859708      4.084930
  C      -2.539692     -5.126665      5.527802
  C      -1.664207     -5.672381      6.487914
  C      -2.176801     -5.934051      7.748992
  C      -3.524962     -5.672035      8.036626
  C      -4.313979     -5.069034      7.057300
  C      -5.728789     -4.722348      7.429769
  O      -6.515807     -5.553898      7.822437
  C      -6.060051     -3.204267      7.481166
  O      -5.224810     -2.348776      7.405819
  Br     -7.929454     -2.838303      7.814327
  N      -3.821420     -4.781115      5.840539
  H      -2.909110     -3.978406     -0.932292
  H      -1.872309     -1.727840     -1.248935
  H      -1.493633     -0.244458      0.727231
  H      -6.882993     -8.047698      4.994165
  H      -9.074318     -6.958460      5.452909
  H      -9.424349     -4.525262      4.928534
  H      -0.629014     -5.895875      6.235189
  H      -1.534528     -6.363078      8.519136
  H      -3.953794     -5.891837      9.012822
  N      -4.536464     -2.590941      4.545440
  H      -4.659167     -1.702638      4.060607
  H      -4.302225     -2.450816      5.527444
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998867658776
  N      -3.756569     -4.796622      1.675678
  C      -3.876212     -6.005658      0.905123
  C      -2.607266     -6.891153      1.030928
  N      -2.308072     -7.306531      2.372187
  C      -3.210706     -8.212710      3.044353
  C      -4.003258     -7.596535      4.203151
  N      -4.742451     -6.411922      3.822220
  Mo     -4.237080     -4.290266      3.606335
  N      -2.367621     -4.889615      4.210547
  C      -1.196585     -5.294821      3.473193
  C      -1.162340     -6.797145      3.072661
  H      -0.292064     -5.081412      4.068381
  H      -1.127282     -4.674143      2.571503
  H      -1.027283     -7.404831      3.979975
  H      -0.244595     -6.922117      2.466601
  H      -4.692572     -8.360162      4.599555
  H      -3.310997     -7.358806      5.031027
  H      -3.912342     -8.609065      2.295436
  H      -2.655376     -9.079889      3.450899
  H      -4.047987     -5.771237     -0.158700
  H      -4.748185     -6.564562      1.266769
  H      -1.741124     -6.340302      0.633863
  H      -2.765201     -7.766460      0.372410
  C      -3.116548     -3.690551      1.221207
  C      -2.737052     -3.314989     -0.086384
  C      -2.168148     -2.061552     -0.254059
  C      -1.965956     -1.218348      0.849309
  C      -2.325598     -1.676703      2.119361
  C      -1.956138     -0.907800      3.339537
  O      -1.868329     -1.378358      4.456175
  C      -1.739945      0.604130      3.149440
  O      -2.619121      1.373763      2.913185
  Br      0.119797      1.130694      3.467967
  N      -2.884472     -2.885741      2.284832
  C      -6.005306     -6.193848      4.249415
  C      -7.031248     -6.988841      4.790188
  C      -8.252508     -6.367101      5.047276
  C      -8.458298     -5.004346      4.782065
  C      -7.394751     -4.251243      4.284906
  C      -7.553096     -2.841794      3.858872
  O      -8.450433     -2.110302      4.271659
  C      -6.640415     -2.439627      2.729875
  O      -5.660757     -3.063914      2.292443
  Br     -7.173269     -0.839827      1.822625
  N      -6.211939     -4.859843      4.084511
  C      -2.540109     -5.125957      5.528936
  C      -1.664384     -5.671388      6.489008
  C      -2.176949     -5.933966      7.749890
  C      -3.525400     -5.673202      8.037318
  C      -4.314598     -5.070199      7.058135
  C      -5.729943     -4.725406      7.430299
  O      -6.516322     -5.558252      7.821501
  C      -6.063295     -3.207794      7.482291
  O      -5.229340     -2.350993      7.407677
  Br     -7.933548     -2.844633      7.813926
  N      -3.822056     -4.781151      5.841616
  H      -2.912102     -3.977633     -0.932489
  H      -1.875234     -1.727176     -1.250003
  H      -1.493861     -0.244283      0.725951
  H      -6.883281     -8.047908      4.993399
  H      -9.074724     -6.958879      5.451643
  H      -9.424674     -4.525476      4.927781
  H      -0.629008     -5.894048      6.236282
  H      -1.534526     -6.362905      8.519956
  H      -3.954364     -5.893997      9.013229
  N      -4.537022     -2.591091      4.545239
  H      -4.658454     -1.702661      4.060333
  H      -4.304088     -2.451308      5.527606
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670639-rXj8/orca E -13891.998868654109
  N      -3.756997     -4.796596      1.675684
  C      -3.876146     -6.005781      0.905229
  C      -2.606844     -6.890668      1.031473
  N      -2.307976     -7.305468      2.372978
  C      -3.210068     -8.212361      3.044822
  C      -4.003169     -7.596589      4.203495
  N      -4.742263     -6.411978      3.822374
  Mo     -4.236764     -4.290532      3.606412
  N      -2.367615     -4.889393      4.211268
  C      -1.196322     -5.294165      3.474016
  C      -1.161992     -6.796404      3.073268
  H      -0.291957     -5.080660      4.069400
  H      -1.127081     -4.673291      2.572454
  H      -1.026878     -7.404158      3.980531
  H      -0.244322     -6.921390      2.467095
  H      -4.692596     -8.360299      4.599538
  H      -3.311218     -7.358882      5.031641
  H      -3.911377     -8.609053      2.295772
  H      -2.654335     -9.079267      3.451402
  H      -4.047840     -5.771502     -0.158630
  H      -4.747990     -6.564949      1.266775
  H      -1.740875     -6.339423      0.634575
  H      -2.764102     -7.766168      0.373039
  C      -3.117282     -3.690391      1.221011
  C      -2.739056     -3.314407     -0.086803
  C      -2.170217     -2.060948     -0.254603
  C      -1.966898     -1.218149      0.848873
  C      -2.325601     -1.676821      2.119082
  C      -1.955677     -0.908030      3.339084
  O      -1.868792     -1.378075      4.456051
  C      -1.736966      0.603386      3.148799
  O      -2.615123      1.375685      2.917780
  Br      0.126242      1.124575      3.457543
  N      -2.884479     -2.885851      2.284661
  C      -6.005325     -6.193986      4.249013
  C      -7.031570     -6.988989      4.789221
  C      -8.252820     -6.367199      5.046154
  C      -8.458393     -5.004349      4.781296
  C      -7.394666     -4.251263      4.284476
  C      -7.552881     -2.841638      3.858890
  O      -8.449764     -2.110038      4.272438
  C      -6.640284     -2.439148      2.729887
  O      -5.661202     -3.063760      2.291813
  Br     -7.172523     -0.838263      1.824069
  N      -6.211919     -4.859963      4.084115
  C      -2.540191     -5.125643      5.529677
  C      -1.664326     -5.670731      6.489799
  C      -2.176848     -5.933538      7.750653
  C      -3.525435     -5.673352      8.037927
  C      -4.314755     -5.070546      7.058712
  C      -5.730388     -4.726736      7.430654
  O      -6.516408     -5.560291      7.821069
  C      -6.064962     -3.209378      7.482718
  O      -5.231836     -2.351809      7.407658
  Br     -7.935494     -2.847797      7.814477
  N      -3.822268     -4.781153      5.842252
  H      -2.914933     -3.976757     -0.932963
  H      -1.878246     -1.726228     -1.250709
  H      -1.494659     -0.244167      0.725378
  H      -6.883771     -8.048121      4.992230
  H      -9.075175     -6.959041      5.450142
  H      -9.424722     -4.525362      4.926947
  H      -0.628864     -5.892978      6.237049
  H      -1.534330     -6.362250      8.520762
  H      -3.954423     -5.894452      9.013758
  N      -4.536993     -2.591176      4.544859
  H      -4.657759     -1.702654      4.059953
  H      -4.305272     -2.451655      5.527559
