69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.741729131007
  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      -3.104313     -1.655224      4.396432
  H      -2.308727     -2.732990      5.320845
  H      -3.779032     -2.201361      5.773227
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.767558178461
  N      -4.161969     -4.750760      1.999967
  C      -4.262688     -5.980378      1.256477
  C      -2.865133     -6.682397      1.248418
  N      -2.413654     -7.078265      2.546044
  C      -3.180410     -8.058971      3.254245
  C      -3.887245     -7.452283      4.488776
  N      -4.544543     -6.212185      4.137612
  Mo     -4.158251     -4.094801      3.902716
  N      -2.382515     -4.786693      4.342749
  C      -1.179580     -5.127447      3.611303
  C      -1.186450     -6.610011      3.124227
  H      -0.289025     -4.966909      4.231366
  H      -1.116264     -4.451223      2.752986
  H      -0.950430     -7.254929      3.978249
  H      -0.365652     -6.693858      2.392954
  H      -4.623751     -8.163923      4.877156
  H      -3.146971     -7.278375      5.282682
  H      -3.933470     -8.481202      2.580802
  H      -2.533316     -8.878498      3.606792
  H      -4.548586     -5.783259      0.216390
  H      -5.024221     -6.626652      1.703290
  H      -2.135948     -5.998959      0.799316
  H      -2.966653     -7.566000      0.592754
  C      -3.596980     -3.682387      1.388516
  C      -3.596643     -3.306656      0.033340
  C      -2.994351     -2.117887     -0.322774
  C      -2.346370     -1.353174      0.639669
  C      -2.330018     -1.773441      1.969475
  C      -1.430740     -1.092995      2.929639
  O      -0.907649     -1.693563      3.881574
  C      -1.154628      0.353035      2.703418
  O      -1.404216      1.063014      1.768418
  Br     -0.264376      1.129603      4.302352
  N      -3.001163     -2.918926      2.342200
  C      -5.883638     -6.098336      4.180238
  C      -6.925329     -7.017431      4.393454
  C      -8.225735     -6.552408      4.260696
  C      -8.475439     -5.222915      3.911156
  C      -7.403289     -4.350545      3.739952
  C      -7.631366     -2.941494      3.342325
  O      -8.757341     -2.461883      3.163199
  C      -6.412377     -2.177133      3.194273
  O      -5.244234     -2.604399      3.408163
  Br     -6.598217     -0.335437      2.700414
  N      -6.137781     -4.792948      3.913831
  C      -2.538792     -5.056161      5.662256
  C      -1.640099     -5.585988      6.599492
  C      -2.120874     -5.880030      7.864297
  C      -3.464306     -5.665936      8.161479
  C      -4.312448     -5.085342      7.214620
  C      -5.725975     -4.884995      7.625609
  O      -6.235603     -5.571494      8.514854
  C      -6.475728     -3.778307      6.982164
  O      -6.036917     -2.905002      6.268311
  Br     -8.361591     -3.761726      7.499345
  N      -3.843184     -4.766986      5.978445
  H      -4.093852     -3.918146     -0.709644
  H      -3.000284     -1.790933     -1.357472
  H      -1.813025     -0.454713      0.358837
  H      -6.725674     -8.053653      4.635964
  H      -9.058723     -7.231454      4.411763
  H      -9.478980     -4.841804      3.766260
  H      -0.606112     -5.762345      6.328173
  H      -1.459370     -6.299331      8.615240
  H      -3.883070     -5.924279      9.126959
  N      -3.292702     -2.492737      5.038939
  H      -3.166924     -1.644479      4.491962
  H      -2.374038     -2.723768      5.413892
  H      -3.877599     -2.232911      5.839578
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.783172497737
  N      -4.154733     -4.756816      1.964858
  C      -4.250183     -6.000438      1.234681
  C      -2.866124     -6.722367      1.223583
  N      -2.399787     -7.107723      2.529442
  C      -3.165367     -8.081561      3.261077
  C      -3.881317     -7.463006      4.483670
  N      -4.557060     -6.236907      4.131464
  Mo     -4.159071     -4.100587      3.897234
  N      -2.353485     -4.808227      4.346306
  C      -1.160604     -5.149332      3.595440
  C      -1.163512     -6.628559      3.097669
  H      -0.258992     -4.985397      4.209242
  H      -1.105353     -4.466561      2.738427
  H      -0.917195     -7.276622      3.953187
  H      -0.337482     -6.713061      2.361863
  H      -4.614009     -8.179548      4.888013
  H      -3.139288     -7.275080      5.277625
  H      -3.920504     -8.518859      2.590946
  H      -2.514138     -8.903366      3.623760
  H      -4.544013     -5.810142      0.189408
  H      -5.014902     -6.641058      1.689571
  H      -2.132278     -6.046022      0.760656
  H      -2.976495     -7.613437      0.565938
  C      -3.589811     -3.688826      1.360018
  C      -3.584610     -3.316007     -0.000141
  C      -2.976521     -2.123951     -0.351716
  C      -2.337980     -1.347663      0.620521
  C      -2.334163     -1.760227      1.959360
  C      -1.453787     -1.078618      2.947137
  O      -0.963301     -1.694755      3.917039
  C      -1.187812      0.395693      2.765112
  O      -1.426543      1.124957      1.835760
  Br     -0.332300      1.166393      4.403602
  N      -2.996974     -2.914578      2.319052
  C      -5.893979     -6.120107      4.176367
  C      -6.941783     -7.037240      4.392443
  C      -8.246079     -6.561215      4.260342
  C      -8.498584     -5.227408      3.912980
  C      -7.424044     -4.351719      3.740249
  C      -7.659176     -2.937446      3.347723
  O      -8.800615     -2.476365      3.175593
  C      -6.442550     -2.153036      3.200779
  O      -5.267214     -2.577322      3.410223
  Br     -6.632477     -0.310742      2.714333
  N      -6.156892     -4.805758      3.912433
  C      -2.521841     -5.074008      5.666564
  C      -1.625238     -5.612321      6.607378
  C      -2.115321     -5.909163      7.874927
  C      -3.460911     -5.683707      8.175780
  C      -4.304905     -5.085695      7.229057
  C      -5.717317     -4.845295      7.637598
  O      -6.251844     -5.537571      8.516195
  C      -6.415312     -3.679842      7.001803
  O      -5.906661     -2.817787      6.318913
  Br     -8.330388     -3.586701      7.445935
  N      -3.830386     -4.774785      5.992815
  H      -4.080460     -3.935570     -0.748190
  H      -2.973784     -1.797705     -1.394378
  H      -1.803013     -0.444990      0.340736
  H      -6.742804     -8.080739      4.635819
  H      -9.085785     -7.243313      4.414672
  H      -9.507603     -4.841678      3.772444
  H      -0.584514     -5.793105      6.335823
  H      -1.452417     -6.336261      8.631109
  H      -3.884129     -5.937190      9.147499
  N      -3.314737     -2.455151      5.061227
  H      -3.200361     -1.602167      4.509653
  H      -2.390812     -2.668673      5.444019
  H      -3.930843     -2.214775      5.851453
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.791694520824
  N      -4.146964     -4.754655      1.931951
  C      -4.236882     -6.009726      1.222463
  C      -2.865928     -6.744739      1.214243
  N      -2.388111     -7.117767      2.521142
  C      -3.149462     -8.081876      3.272565
  C      -3.872560     -7.456435      4.484090
  N      -4.567904     -6.247557      4.129275
  Mo     -4.158493     -4.098103      3.890807
  N      -2.327104     -4.813712      4.351137
  C      -1.150122     -5.153781      3.582203
  C      -1.149500     -6.627741      3.076222
  H      -0.239729     -4.985579      4.183342
  H      -1.107324     -4.465442      2.728621
  H      -0.891919     -7.278952      3.927016
  H      -0.325348     -6.710187      2.338720
  H      -4.593561     -8.177394      4.904819
  H      -3.130912     -7.252827      5.274515
  H      -3.900429     -8.533894      2.605988
  H      -2.497121     -8.899045      3.643272
  H      -4.537726     -5.831957      0.176033
  H      -5.003799     -6.641627      1.686350
  H      -2.127398     -6.080298      0.739776
  H      -2.982420     -7.638691      0.562465
  C      -3.584381     -3.687567      1.330624
  C      -3.578954     -3.319129     -0.031594
  C      -2.977241     -2.117546     -0.371010
  C      -2.350386     -1.337435      0.612582
  C      -2.347111     -1.762109      1.948875
  C      -1.469586     -1.125747      2.961837
  O      -0.960066     -1.791738      3.886905
  C      -1.190414      0.355874      2.833643
  O      -1.439856      1.115833      1.934497
  Br     -0.280305      1.058455      4.480175
  N      -2.997892     -2.912949      2.292022
  C      -5.900828     -6.131339      4.179322
  C      -6.951123     -7.044833      4.401374
  C      -8.254291     -6.563186      4.273203
  C      -8.508891     -5.230923      3.927651
  C      -7.433989     -4.354707      3.750385
  C      -7.676596     -2.941183      3.361326
  O      -8.825418     -2.498312      3.195481
  C      -6.471106     -2.136933      3.212240
  O      -5.290920     -2.547022      3.414257
  Br     -6.681958     -0.299626      2.730719
  N      -6.169444     -4.814210      3.917641
  C      -2.501550     -5.074286      5.669346
  C      -1.610152     -5.612685      6.617109
  C      -2.111092     -5.907547      7.882611
  C      -3.457895     -5.678456      8.178771
  C      -4.292076     -5.072946      7.227242
  C      -5.712121     -4.825348      7.609860
  O      -6.271744     -5.536568      8.454845
  C      -6.385299     -3.631031      6.987550
  O      -5.843219     -2.743841      6.366423
  Br     -8.320697     -3.549175      7.355194
  N      -3.808975     -4.769467      5.999336
  H      -4.069488     -3.941980     -0.780060
  H      -2.970002     -1.785395     -1.411589
  H      -1.814798     -0.431084      0.342697
  H      -6.752762     -8.088086      4.645069
  H      -9.093720     -7.244353      4.432540
  H      -9.517628     -4.843373      3.793531
  H      -0.568563     -5.795343      6.351312
  H      -1.453242     -6.335485      8.642549
  H      -3.888214     -5.930273      9.147455
  N      -3.350932     -2.406974      5.074901
  H      -3.256600     -1.554368      4.516825
  H      -2.423701     -2.596462      5.463964
  H      -3.998529     -2.195961      5.845474
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13888.561797839087
  N      -4.131416     -4.754281      1.897159
  C      -4.226186     -6.018055      1.209256
  C      -2.869435     -6.771526      1.208487
  N      -2.386338     -7.137753      2.514660
  C      -3.151800     -8.085910      3.280920
  C      -3.875541     -7.449111      4.482754
  N      -4.579586     -6.250335      4.123048
  Mo     -4.145614     -4.095939      3.878186
  N      -2.299276     -4.825137      4.354118
  C      -1.139880     -5.174558      3.570510
  C      -1.145932     -6.644951      3.060383
  H      -0.219679     -5.007546      4.157048
  H      -1.103955     -4.483161      2.719222
  H      -0.881672     -7.301341      3.905592
  H      -0.324569     -6.728863      2.321753
  H      -4.587681     -8.170076      4.919339
  H      -3.133018     -7.235543      5.269267
  H      -3.899906     -8.545878      2.616133
  H      -2.505729     -8.902674      3.660444
  H      -4.530247     -5.853465      0.161103
  H      -5.000883     -6.635587      1.680244
  H      -2.120404     -6.125127      0.724924
  H      -2.996715     -7.667383      0.563646
  C      -3.558421     -3.692602      1.298903
  C      -3.542450     -3.330591     -0.065279
  C      -2.942151     -2.123566     -0.393505
  C      -2.336050     -1.335417      0.597845
  C      -2.342660     -1.764697      1.932405
  C      -1.481167     -1.144165      2.965669
  O      -0.979683     -1.822086      3.882608
  C      -1.239513      0.345081      2.875028
  O      -1.517407      1.112216      1.993374
  Br     -0.349491      1.034541      4.541868
  N      -2.983612     -2.917229      2.262719
  C      -5.909257     -6.126197      4.178613
  C      -6.966312     -7.029838      4.406526
  C      -8.264986     -6.538041      4.281777
  C      -8.512676     -5.207032      3.935981
  C      -7.431548     -4.337751      3.754379
  C      -7.673177     -2.926057      3.364117
  O      -8.823316     -2.489291      3.199191
  C      -6.473317     -2.113669      3.213466
  O      -5.291689     -2.512997      3.411052
  Br     -6.699672     -0.280323      2.734050
  N      -6.172169     -4.806853      3.918252
  C      -2.477925     -5.075796      5.669407
  C      -1.590797     -5.611329      6.623363
  C      -2.096776     -5.897308      7.887462
  C      -3.442331     -5.663984      8.180862
  C      -4.271552     -5.056829      7.226070
  C      -5.700916     -4.836764      7.604047
  O      -6.248164     -5.585359      8.420423
  C      -6.405072     -3.630474      7.037447
  O      -5.890952     -2.689143      6.477485
  Br     -8.344565     -3.641081      7.387612
  N      -3.781539     -4.759718      6.000983
  H      -4.024547     -3.956201     -0.815052
  H      -2.924371     -1.788960     -1.432345
  H      -1.803686     -0.424453      0.336408
  H      -6.773929     -8.073348      4.650845
  H      -9.107253     -7.213427      4.446081
  H      -9.518209     -4.812080      3.806501
  H      -0.550177     -5.799462      6.360932
  H      -1.442470     -6.324102      8.650034
  H      -3.876232     -5.915832      9.147203
  N      -3.368627     -2.367759      5.073297
  H      -3.293491     -1.519840      4.505799
  H      -2.439661     -2.539174      5.465558
  H      -4.045046     -2.185617      5.824462
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.796371587399
  N      -4.127374     -4.753375      1.886031
  C      -4.224335     -6.019286      1.206866
  C      -2.872713     -6.777560      1.208345
  N      -2.386075     -7.141370      2.512535
  C      -3.149926     -8.085071      3.283872
  C      -3.872935     -7.446588      4.483860
  N      -4.582147     -6.251646      4.124177
  Mo     -4.140465     -4.094993      3.878049
  N      -2.286678     -4.830962      4.358045
  C      -1.135754     -5.180550      3.566543
  C      -1.144846     -6.648156      3.052643
  H      -0.211564     -5.015039      4.146548
  H      -1.104123     -4.486224      2.717733
  H      -0.876440     -7.307173      3.894310
  H      -0.326807     -6.731700      2.311892
  H      -4.580615     -8.168537      4.925506
  H      -3.129568     -7.230106      5.268209
  H      -3.897054     -8.548322      2.620562
  H      -2.504175     -8.900282      3.664306
  H      -4.530220     -5.859230      0.158591
  H      -5.001193     -6.632060      1.680682
  H      -2.120983     -6.137077      0.721275
  H      -3.003450     -7.673740      0.566753
  C      -3.553120     -3.691369      1.290432
  C      -3.537553     -3.329827     -0.073638
  C      -2.938500     -2.119827     -0.395480
  C      -2.336066     -1.332069      0.597680
  C      -2.342493     -1.766458      1.929851
  C      -1.483416     -1.155294      2.968839
  O      -0.980529     -1.837735      3.877543
  C      -1.252763      0.333201      2.886205
  O      -1.541137      1.097318      2.008051
  Br     -0.362697      1.020433      4.555014
  N      -2.980175     -2.918813      2.254480
  C      -5.910381     -6.125227      4.182667
  C      -6.968969     -7.025390      4.412910
  C      -8.265880     -6.531232      4.290976
  C      -8.512696     -5.201465      3.946322
  C      -7.430023     -4.333707      3.762687
  C      -7.672848     -2.923265      3.374032
  O      -8.823372     -2.489776      3.212552
  C      -6.477972     -2.104523      3.221246
  O      -5.295260     -2.495362      3.414008
  Br     -6.718742     -0.273588      2.744380
  N      -6.172540     -4.805515      3.923610
  C      -2.467626     -5.078603      5.671942
  C      -1.584909     -5.614072      6.629993
  C      -2.094949     -5.896503      7.892341
  C      -3.439713     -5.660616      8.184623
  C      -4.264738     -5.052971      7.227329
  C      -5.698882     -4.832546      7.597844
  O      -6.251114     -5.582609      8.405884
  C      -6.403366     -3.629563      7.022257
  O      -5.890659     -2.688630      6.461690
  Br     -8.363369     -3.665719      7.309787
  N      -3.769279     -4.759142      6.004408
  H      -4.018451     -3.954465     -0.823192
  H      -2.919685     -1.781255     -1.432080
  H      -1.805076     -0.419399      0.340017
  H      -6.777766     -8.068436      4.656690
  H      -9.107733     -7.205284      4.457516
  H      -9.517107     -4.804850      3.819899
  H      -0.544829     -5.804878      6.370911
  H      -1.443175     -6.323175      8.655933
  H      -3.875217     -5.911249      9.149725
  N      -3.368059     -2.355206      5.078293
  H      -3.297995     -1.510273      4.507030
  H      -2.439186     -2.524608      5.470021
  H      -4.055016     -2.186219      5.821561
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.797857107476
  N      -4.118959     -4.757428      1.867520
  C      -4.221368     -6.024738      1.196085
  C      -2.876214     -6.794713      1.199880
  N      -2.387925     -7.162990      2.501117
  C      -3.157884     -8.096834      3.277203
  C      -3.876045     -7.453589      4.476176
  N      -4.587835     -6.261847      4.115728
  Mo     -4.131827     -4.106955      3.872330
  N      -2.273159     -4.846409      4.361199
  C      -1.133715     -5.204042      3.559280
  C      -1.147890     -6.669387      3.040130
  H      -0.201158     -5.041629      4.126539
  H      -1.106771     -4.507083      2.712383
  H      -0.874331     -7.335322      3.874481
  H      -0.331642     -6.748433      2.297908
  H      -4.575922     -8.176680      4.927790
  H      -3.130099     -7.233140      5.256637
  H      -3.904458     -8.559929      2.613586
  H      -2.519237     -8.915366      3.660817
  H      -4.528574     -5.871344      0.147134
  H      -5.003881     -6.629476      1.671103
  H      -2.116835     -6.165432      0.710551
  H      -3.015411     -7.689167      0.558783
  C      -3.532206     -3.697882      1.277856
  C      -3.502295     -3.337383     -0.086094
  C      -2.912332     -2.119810     -0.395972
  C      -2.337033     -1.323154      0.605274
  C      -2.352910     -1.761710      1.935950
  C      -1.510304     -1.153732      2.991988
  O      -0.978517     -1.847185      3.873620
  C      -1.330305      0.340882      2.948334
  O      -1.663566      1.118798      2.099028
  Br     -0.408279      1.001884      4.610102
  N      -2.977466     -2.924749      2.247999
  C      -5.915863     -6.131799      4.179345
  C      -6.976064     -7.029110      4.409362
  C      -8.271382     -6.532919      4.290414
  C      -8.514329     -5.203145      3.948781
  C      -7.428357     -4.338350      3.766629
  C      -7.672534     -2.930348      3.376486
  O      -8.821910     -2.497193      3.209189
  C      -6.479945     -2.107948      3.229521
  O      -5.296481     -2.488876      3.423200
  Br     -6.735724     -0.276462      2.760270
  N      -6.172227     -4.811810      3.925757
  C      -2.452087     -5.092705      5.672718
  C      -1.573277     -5.627719      6.635372
  C      -2.085414     -5.897912      7.898713
  C      -3.426278     -5.642927      8.192348
  C      -4.243005     -5.037473      7.227440
  C      -5.670918     -4.784553      7.591378
  O      -6.242637     -5.509537      8.406996
  C      -6.341284     -3.572513      7.000805
  O      -5.805635     -2.645763      6.438929
  Br     -8.299311     -3.568559      7.280235
  N      -3.746525     -4.759319      6.004541
  H      -3.968766     -3.965363     -0.840867
  H      -2.882684     -1.778415     -1.430989
  H      -1.815674     -0.403825      0.355453
  H      -6.785891     -8.072750      4.649219
  H      -9.113646     -7.205483      4.457080
  H      -9.516851     -4.802665      3.824954
  H      -0.534554     -5.825703      6.378468
  H      -1.436184     -6.321105      8.665667
  H      -3.862058     -5.876957      9.160781
  N      -3.405036     -2.344488      5.082844
  H      -3.363047     -1.500419      4.508494
  H      -2.472805     -2.491530      5.474322
  H      -4.109735     -2.207187      5.815819
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.798440091572
  N      -4.122991     -4.759956      1.887171
  C      -4.237421     -6.019685      1.200580
  C      -2.886701     -6.793594      1.197907
  N      -2.404359     -7.178296      2.497544
  C      -3.187303     -8.108846      3.266261
  C      -3.888180     -7.461251      4.476474
  N      -4.582351     -6.255635      4.115926
  Mo     -4.124163     -4.118226      3.876520
  N      -2.286127     -4.848749      4.358218
  C      -1.142380     -5.221106      3.559548
  C      -1.165379     -6.692009      3.047498
  H      -0.206459     -5.064378      4.124062
  H      -1.110032     -4.531531      2.705769
  H      -0.896347     -7.358364      3.882677
  H      -0.347626     -6.770089      2.303868
  H      -4.593040     -8.179368      4.927761
  H      -3.134772     -7.249390      5.253137
  H      -3.943616     -8.555706      2.603029
  H      -2.558068     -8.939022      3.645829
  H      -4.541409     -5.860729      0.151393
  H      -5.022004     -6.625248      1.670697
  H      -2.125710     -6.162974      0.713739
  H      -3.032786     -7.685198      0.550377
  C      -3.518219     -3.706331      1.298645
  C      -3.468975     -3.346704     -0.064995
  C      -2.883308     -2.131142     -0.379630
  C      -2.328640     -1.323069      0.621649
  C      -2.360376     -1.746195      1.957175
  C      -1.533417     -1.095112      3.009625
  O      -0.963025     -1.767308      3.888269
  C      -1.386183      0.402783      2.945804
  O      -1.757981      1.177723      2.103853
  Br     -0.417100      1.087094      4.564917
  N      -2.979216     -2.925856      2.274095
  C      -5.914417     -6.121773      4.183034
  C      -6.972050     -7.022471      4.409654
  C      -8.270312     -6.529974      4.293608
  C      -8.509498     -5.197062      3.951610
  C      -7.422052     -4.334471      3.769346
  C      -7.661771     -2.929102      3.367168
  O      -8.804884     -2.479913      3.184792
  C      -6.456421     -2.123312      3.225359
  O      -5.276006     -2.511156      3.430884
  Br     -6.700080     -0.283765      2.754330
  N      -6.161419     -4.802802      3.931140
  C      -2.453125     -5.096027      5.674650
  C      -1.568047     -5.628099      6.633377
  C      -2.069934     -5.888883      7.903305
  C      -3.411161     -5.630353      8.200284
  C      -4.233026     -5.038554      7.231072
  C      -5.657955     -4.793845      7.588491
  O      -6.238442     -5.506086      8.415433
  C      -6.316190     -3.607375      6.949019
  O      -5.768999     -2.685479      6.387042
  Br     -8.266133     -3.569211      7.244576
  N      -3.743940     -4.757081      6.003697
  H      -3.921029     -3.981208     -0.825920
  H      -2.841347     -1.798866     -1.418977
  H      -1.816838     -0.400441      0.367461
  H      -6.779746     -8.068085      4.645101
  H      -9.113774     -7.203284      4.458645
  H      -9.512446     -4.794905      3.825473
  H      -0.530105     -5.829890      6.370166
  H      -1.415520     -6.306830      8.670702
  H      -3.842671     -5.860310      9.172562
  N      -3.412688     -2.372954      5.076430
  H      -3.393604     -1.524030      4.508211
  H      -2.473231     -2.509606      5.454845
  H      -4.099946     -2.238132      5.830160
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.799599744267
  N      -4.110232     -4.755476      1.866131
  C      -4.237323     -6.019612      1.192346
  C      -2.899417     -6.814355      1.194278
  N      -2.415276     -7.198643      2.494093
  C      -3.208636     -8.110458      3.275421
  C      -3.901538     -7.446736      4.480509
  N      -4.592590     -6.242361      4.113729
  Mo     -4.106573     -4.113664      3.866234
  N      -2.268901     -4.853861      4.358132
  C      -1.139080     -5.242543      3.548749
  C      -1.173631     -6.713464      3.039188
  H      -0.193309     -5.090029      4.099337
  H      -1.109471     -4.555523      2.692108
  H      -0.901111     -7.382959      3.871407
  H      -0.357802     -6.794330      2.293090
  H      -4.602851     -8.160011      4.946523
  H      -3.143161     -7.230255      5.251587
  H      -3.968373     -8.557563      2.615582
  H      -2.589690     -8.945505      3.663092
  H      -4.542470     -5.870049      0.141166
  H      -5.030351     -6.610726      1.667271
  H      -2.128450     -6.201028      0.702861
  H      -3.060472     -7.707424      0.551566
  C      -3.487377     -3.712034      1.279458
  C      -3.416469     -3.362435     -0.086446
  C      -2.827015     -2.147390     -0.396104
  C      -2.294834     -1.329317      0.610820
  C      -2.345525     -1.745774      1.947181
  C      -1.536280     -1.084797      3.008724
  O      -0.969154     -1.750037      3.894112
  C      -1.427481      0.416076      2.946544
  O      -1.834693      1.177926      2.108320
  Br     -0.474968      1.129288      4.564234
  N      -2.960534     -2.929426      2.258644
  C      -5.923838     -6.096439      4.186999
  C      -6.987482     -6.988071      4.418081
  C      -8.283129     -6.485505      4.306176
  C      -8.512067     -5.151572      3.962122
  C      -7.417027     -4.298154      3.773739
  C      -7.649997     -2.895456      3.363515
  O      -8.790689     -2.440757      3.176659
  C      -6.439610     -2.094332      3.220070
  O      -5.260746     -2.479760      3.427491
  Br     -6.683548     -0.254606      2.743110
  N      -6.158923     -4.775018      3.933833
  C      -2.433125     -5.089593      5.676669
  C      -1.543004     -5.614146      6.634460
  C      -2.037269     -5.860567      7.908868
  C      -3.377941     -5.604101      8.209222
  C      -4.209514     -5.020636      7.241794
  C      -5.646802     -4.850264      7.615037
  O      -6.176045     -5.622975      8.422911
  C      -6.400941     -3.696288      7.021926
  O      -5.943869     -2.709918      6.489798
  Br     -8.355449     -3.874663      7.246551
  N      -3.721279     -4.740127      6.008629
  H      -3.856236     -4.002681     -0.850284
  H      -2.767229     -1.819364     -1.436508
  H      -1.785049     -0.403391      0.360107
  H      -6.800952     -8.035230      4.653684
  H      -9.131280     -7.152400      4.476245
  H      -9.511950     -4.739984      3.838968
  H      -0.507083     -5.821865      6.365911
  H      -1.378919     -6.274016      8.676049
  H      -3.805527     -5.840518      9.182075
  N      -3.414072     -2.346969      5.061666
  H      -3.411064     -1.505847      4.481796
  H      -2.472373     -2.470887      5.439492
  H      -4.115410     -2.228212      5.805376
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.800513223312
  N      -4.108108     -4.759191      1.857176
  C      -4.234236     -6.021063      1.179985
  C      -2.900012     -6.818547      1.182759
  N      -2.417461     -7.208168      2.481127
  C      -3.213384     -8.117192      3.262370
  C      -3.901833     -7.453228      4.469123
  N      -4.595286     -6.250501      4.102993
  Mo     -4.109722     -4.127367      3.859818
  N      -2.274402     -4.861988      4.350691
  C      -1.147132     -5.250590      3.539590
  C      -1.179617     -6.720463      3.030546
  H      -0.201466     -5.097655      4.088903
  H      -1.118909     -4.564640      2.682485
  H      -0.908135     -7.389769      3.862706
  H      -0.362610     -6.798715      2.286980
  H      -4.600325     -8.166256      4.938702
  H      -3.139996     -7.234707      5.235801
  H      -3.976102     -8.559429      2.603404
  H      -2.597193     -8.954549      3.646817
  H      -4.536381     -5.868167      0.128875
  H      -5.028817     -6.612221      1.651810
  H      -2.127491     -6.205294      0.694329
  H      -3.062358     -7.708385      0.538306
  C      -3.478405     -3.716436      1.278182
  C      -3.388740     -3.366145     -0.086375
  C      -2.802436     -2.146869     -0.385084
  C      -2.290346     -1.328488      0.633295
  C      -2.357102     -1.750665      1.964929
  C      -1.565144     -1.092530      3.036171
  O      -1.022395     -1.756426      3.935863
  C      -1.469639      0.406826      2.976115
  O      -1.893656      1.160592      2.140902
  Br     -0.546632      1.134037      4.603493
  N      -2.967268     -2.934067      2.265113
  C      -5.926894     -6.108384      4.173075
  C      -6.986836     -7.004444      4.397446
  C      -8.283579     -6.508002      4.273000
  C      -8.514707     -5.176557      3.923449
  C      -7.422435     -4.317877      3.744370
  C      -7.655549     -2.918810      3.326717
  O      -8.794695     -2.469086      3.127649
  C      -6.446395     -2.111949      3.199443
  O      -5.269795     -2.491212      3.421070
  Br     -6.692061     -0.271557      2.723997
  N      -6.164164     -4.787660      3.918696
  C      -2.436800     -5.101610      5.670647
  C      -1.543671     -5.630848      6.620945
  C      -2.029714     -5.869820      7.899798
  C      -3.364663     -5.599448      8.210551
  C      -4.201380     -5.011902      7.250045
  C      -5.624558     -4.791476      7.655661
  O      -6.145877     -5.521603      8.505866
  C      -6.337163     -3.587117      7.112137
  O      -5.849538     -2.640602      6.536037
  Br     -8.297373     -3.660306      7.396104
  N      -3.722843     -4.745968      6.008934
  H      -3.811109     -4.008597     -0.856636
  H      -2.727815     -1.816683     -1.422583
  H      -1.784987     -0.396083      0.394359
  H      -6.796939     -8.049910      4.633502
  H      -9.129553     -7.177659      4.436429
  H      -9.514375     -4.769784      3.789768
  H      -0.512548     -5.846672      6.344492
  H      -1.368414     -6.283082      8.663042
  H      -3.782411     -5.820758      9.190402
  N      -3.434003     -2.359943      5.062632
  H      -3.465063     -1.513175      4.492250
  H      -2.482099     -2.464456      5.420518
  H      -4.121729     -2.267510      5.820412
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.801308193208
  N      -4.109661     -4.756291      1.856153
  C      -4.240673     -6.017386      1.178736
  C      -2.911598     -6.823341      1.178898
  N      -2.426728     -7.220191      2.474512
  C      -3.228272     -8.120420      3.260274
  C      -3.904251     -7.450559      4.470092
  N      -4.597840     -6.248054      4.105075
  Mo     -4.106019     -4.134082      3.862298
  N      -2.271535     -4.862626      4.349822
  C      -1.152670     -5.260625      3.532129
  C      -1.190267     -6.731223      3.025729
  H      -0.202087     -5.109265      4.073401
  H      -1.127403     -4.578154      2.672160
  H      -0.918269     -7.401211      3.857229
  H      -0.373441     -6.809292      2.282104
  H      -4.598609     -8.160907      4.949752
  H      -3.134480     -7.230031      5.228097
  H      -3.998269     -8.555269      2.604916
  H      -2.618605     -8.963734      3.641883
  H      -4.543888     -5.863777      0.127966
  H      -5.037518     -6.604951      1.651512
  H      -2.135896     -6.214797      0.689518
  H      -3.081551     -7.710655      0.533440
  C      -3.468617     -3.718128      1.282051
  C      -3.359039     -3.371268     -0.081992
  C      -2.778907     -2.147906     -0.374862
  C      -2.288572     -1.323828      0.650268
  C      -2.365985     -1.746856      1.980545
  C      -1.574706     -1.090876      3.053580
  O      -1.004556     -1.759611      3.932195
  C      -1.503505      0.409663      3.011624
  O      -1.968457      1.166274      2.201375
  Br     -0.496319      1.128374      4.591196
  N      -2.972118     -2.932814      2.274642
  C      -5.930321     -6.105113      4.181129
  C      -6.987997     -7.002562      4.406261
  C      -8.285782     -6.506615      4.287512
  C      -8.517489     -5.175744      3.938805
  C      -7.425731     -4.317291      3.754286
  C      -7.659631     -2.921564      3.328988
  O      -8.797207     -2.474231      3.119154
  C      -6.449043     -2.115623      3.201024
  O      -5.274153     -2.490707      3.431033
  Br     -6.695437     -0.275718      2.718240
  N      -6.166650     -4.784379      3.928932
  C      -2.425506     -5.098579      5.672911
  C      -1.528715     -5.623894      6.621346
  C      -2.009831     -5.853162      7.905203
  C      -3.344873     -5.583910      8.217772
  C      -4.183536     -5.007606      7.252504
  C      -5.609453     -4.785439      7.635603
  O      -6.152101     -5.507749      8.478936
  C      -6.313714     -3.611722      7.021707
  O      -5.807606     -2.665487      6.460940
  Br     -8.271554     -3.652628      7.311020
  N      -3.708648     -4.742224      6.014366
  H      -3.762916     -4.020030     -0.856733
  H      -2.689461     -1.819804     -1.411685
  H      -1.787438     -0.387985      0.416890
  H      -6.795861     -8.048336      4.638759
  H      -9.130996     -7.176532      4.453093
  H      -9.517322     -4.768740      3.807038
  H      -0.499397     -5.842981      6.341126
  H      -1.345423     -6.259269      8.669439
  H      -3.760535     -5.800332      9.199499
  N      -3.462407     -2.358848      5.071252
  H      -3.526600     -1.510801      4.505706
  H      -2.504087     -2.438728      5.418487
  H      -4.146744     -2.290651      5.835258
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.801944689229
  N      -4.114358     -4.750760      1.854406
  C      -4.244349     -6.012677      1.177242
  C      -2.917630     -6.820151      1.177968
  N      -2.432019     -7.217111      2.473614
  C      -3.235182     -8.113275      3.262972
  C      -3.906066     -7.439634      4.473363
  N      -4.602434     -6.238444      4.108781
  Mo     -4.110676     -4.131276      3.860838
  N      -2.277230     -4.852808      4.344280
  C      -1.160230     -5.252249      3.525525
  C      -1.196936     -6.724653      3.025574
  H      -0.209721     -5.098187      4.066168
  H      -1.136632     -4.573995      2.662243
  H      -0.927427     -7.390164      3.861571
  H      -0.378377     -6.806417      2.284337
  H      -4.599014     -8.147919      4.958222
  H      -3.131997     -7.216495      5.226020
  H      -4.009995     -8.544262      2.610592
  H      -2.627347     -8.958762      3.642387
  H      -4.546945     -5.857616      0.126492
  H      -5.041281     -6.599712      1.650771
  H      -2.141683     -6.211676      0.688476
  H      -3.088298     -7.707554      0.533367
  C      -3.472247     -3.714463      1.282079
  C      -3.348544     -3.371363     -0.081776
  C      -2.762111     -2.149849     -0.371667
  C      -2.274949     -1.327919      0.658169
  C      -2.362232     -1.751654      1.987518
  C      -1.566289     -1.105396      3.061888
  O      -0.994885     -1.781772      3.933331
  C      -1.475928      0.394764      3.020014
  O      -1.948152      1.154940      2.218018
  Br     -0.416046      1.102043      4.569549
  N      -2.978784     -2.929820      2.277674
  C      -5.934805     -6.098409      4.185229
  C      -6.989658     -6.998275      4.411649
  C      -8.288960     -6.504642      4.292021
  C      -8.524003     -5.175985      3.938678
  C      -7.434606     -4.315445      3.748708
  C      -7.669676     -2.922202      3.315771
  O      -8.807498     -2.479908      3.099641
  C      -6.459065     -2.114645      3.185168
  O      -5.285689     -2.486528      3.423702
  Br     -6.703861     -0.278855      2.685152
  N      -6.174933     -4.778276      3.928131
  C      -2.425987     -5.085737      5.670420
  C      -1.521723     -5.606510      6.612697
  C      -1.993886     -5.833135      7.901040
  C      -3.328221     -5.571503      8.219944
  C      -4.177984     -5.003863      7.258791
  C      -5.606392     -4.801690      7.651241
  O      -6.125293     -5.528643      8.505097
  C      -6.349567     -3.655514      7.028971
  O      -5.876796     -2.709261      6.439983
  Br     -8.303803     -3.743291      7.338044
  N      -3.710404     -4.737043      6.017722
  H      -3.743511     -4.022793     -0.858882
  H      -2.661450     -1.823943     -1.407988
  H      -1.767298     -0.394490      0.428861
  H      -6.794834     -8.042970      4.646593
  H      -9.132841     -7.175693      4.459908
  H      -9.524866     -4.772022      3.804685
  H      -0.494670     -5.826321      6.325006
  H      -1.323380     -6.234643      8.662313
  H      -3.737276     -5.789738      9.204232
  N      -3.466299     -2.355060      5.070398
  H      -3.563855     -1.502983      4.515067
  H      -2.496493     -2.417137      5.389451
  H      -4.128895     -2.305368      5.854671
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.802437533106
  N      -4.114777     -4.748473      1.850180
  C      -4.251367     -6.009716      1.172056
  C      -2.929469     -6.826022      1.173977
  N      -2.446160     -7.229266      2.468979
  C      -3.259367     -8.114335      3.261512
  C      -3.916756     -7.432179      4.474845
  N      -4.609754     -6.228151      4.110331
  Mo     -4.108880     -4.136292      3.856524
  N      -2.281613     -4.850218      4.335710
  C      -1.169574     -5.261038      3.514783
  C      -1.212480     -6.737248      3.025280
  H      -0.216364     -5.107780      4.051102
  H      -1.145522     -4.589935      2.645782
  H      -0.949718     -7.398431      3.866783
  H      -0.390861     -6.826775      2.287894
  H      -4.609160     -8.135117      4.967905
  H      -3.135019     -7.209181      5.219317
  H      -4.043156     -8.533151      2.612042
  H      -2.661613     -8.968379      3.638161
  H      -4.551746     -5.852323      0.121022
  H      -5.052509     -6.591350      1.645443
  H      -2.148643     -6.222813      0.685609
  H      -3.106264     -7.712172      0.529117
  C      -3.458456     -3.718535      1.283067
  C      -3.303125     -3.383780     -0.079548
  C      -2.708682     -2.165378     -0.365868
  C      -2.244868     -1.336420      0.668748
  C      -2.359057     -1.751887      1.999155
  C      -1.581342     -1.089175      3.079693
  O      -1.017526     -1.752707      3.966133
  C      -1.507599      0.412009      3.029521
  O      -2.027884      1.162542      2.247351
  Br     -0.461915      1.140541      4.576320
  N      -2.981830     -2.929193      2.285045
  C      -5.943326     -6.087062      4.187663
  C      -6.997283     -6.987305      4.414625
  C      -8.297400     -6.493616      4.295302
  C      -8.531633     -5.166801      3.936441
  C      -7.441387     -4.308116      3.739404
  C      -7.673648     -2.919661      3.289763
  O      -8.809091     -2.477385      3.061649
  C      -6.459148     -2.115896      3.156808
  O      -5.289973     -2.484729      3.412312
  Br     -6.699561     -0.285286      2.629301
  N      -6.181840     -4.768164      3.924739
  C      -2.419828     -5.079091      5.665577
  C      -1.505302     -5.597037      6.597972
  C      -1.963645     -5.822048      7.892206
  C      -3.294789     -5.563522      8.222435
  C      -4.155982     -5.000288      7.268268
  C      -5.583278     -4.816366      7.672320
  O      -6.088959     -5.560413      8.520217
  C      -6.342025     -3.669919      7.073762
  O      -5.883530     -2.704121      6.505443
  Br     -8.295996     -3.811603      7.347559
  N      -3.701343     -4.732910      6.021811
  H      -3.677600     -4.042478     -0.861094
  H      -2.584660     -1.847038     -1.402242
  H      -1.736620     -0.402651      0.443813
  H      -6.801989     -8.031719      4.651267
  H      -9.141716     -7.163734      4.466076
  H      -9.532452     -4.763093      3.799296
  H      -0.482096     -5.820292      6.298718
  H      -1.285156     -6.221733      8.647649
  H      -3.694657     -5.783351      9.210429
  N      -3.476302     -2.356445      5.065766
  H      -3.605228     -1.504346      4.516109
  H      -2.498587     -2.398292      5.364875
  H      -4.125385     -2.319969      5.861917
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.802739319433
  N      -4.122903     -4.739151      1.847885
  C      -4.256431     -6.000773      1.167508
  C      -2.938373     -6.818312      1.172435
  N      -2.456823     -7.223323      2.468048
  C      -3.275298     -8.102419      3.263324
  C      -3.925775     -7.417037      4.478286
  N      -4.624198     -6.213883      4.118380
  Mo     -4.122885     -4.138631      3.856933
  N      -2.297033     -4.835435      4.325614
  C      -1.186087     -5.245629      3.504271
  C      -1.226488     -6.725819      3.028690
  H      -0.235105     -5.086383      4.042391
  H      -1.163828     -4.582155      2.629733
  H      -0.973987     -7.376346      3.881623
  H      -0.398829     -6.826777      2.299900
  H      -4.617498     -8.117261      4.975934
  H      -3.138394     -7.192222      5.215357
  H      -4.067118     -8.510106      2.616379
  H      -2.683046     -8.962306      3.633953
  H      -4.553440     -5.836827      0.116671
  H      -5.059049     -6.581560      1.639962
  H      -2.155642     -6.214399      0.687295
  H      -3.113440     -7.703974      0.527566
  C      -3.462821     -3.711137      1.289146
  C      -3.269112     -3.386013     -0.070749
  C      -2.658042     -2.173426     -0.350353
  C      -2.210409     -1.345418      0.691819
  C      -2.354462     -1.757729      2.020849
  C      -1.583719     -1.090520      3.102308
  O      -1.046480     -1.743466      4.012362
  C      -1.489048      0.409707      3.028269
  O      -1.990504      1.144678      2.220339
  Br     -0.348353      1.151107      4.498282
  N      -2.998484     -2.920758      2.300258
  C      -5.959036     -6.081120      4.191369
  C      -7.007953     -6.987047      4.417212
  C      -8.310870     -6.497638      4.297776
  C      -8.553146     -5.174858      3.935036
  C      -7.467206     -4.311674      3.728877
  C      -7.702265     -2.927945      3.264077
  O      -8.839380     -2.495903      3.029647
  C      -6.488683     -2.120906      3.118958
  O      -5.323768     -2.481489      3.394353
  Br     -6.727886     -0.306117      2.539159
  N      -6.207478     -4.764481      3.918895
  C      -2.422188     -5.064428      5.659802
  C      -1.491069     -5.577395      6.575967
  C      -1.931107     -5.813727      7.876429
  C      -3.258418     -5.570119      8.224513
  C      -4.138038     -5.010516      7.284227
  C      -5.563838     -4.838342      7.703096
  O      -6.049649     -5.586125      8.558636
  C      -6.349097     -3.710790      7.100610
  O      -5.908198     -2.743350      6.521657
  Br     -8.298277     -3.886441      7.380836
  N      -3.703390     -4.738475      6.033066
  H      -3.621460     -4.051189     -0.856887
  H      -2.506586     -1.862275     -1.384939
  H      -1.690920     -0.415157      0.476418
  H      -6.808176     -8.029708      4.657298
  H      -9.152191     -7.170788      4.471672
  H      -9.556359     -4.777841      3.795150
  H      -0.471090     -5.793406      6.261413
  H      -1.239510     -6.210915      8.621092
  H      -3.644390     -5.796507      9.216823
  N      -3.492340     -2.357220      5.076304
  H      -3.632243     -1.503094      4.530659
  H      -2.510469     -2.388764      5.365937
  H      -4.134695     -2.319357      5.876320
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.803065338050
  N      -4.125187     -4.734875      1.843740
  C      -4.263448     -5.996426      1.164620
  C      -2.948790     -6.820078      1.170088
  N      -2.467920     -7.228329      2.465186
  C      -3.291845     -8.100851      3.262266
  C      -3.933694     -7.412711      4.479836
  N      -4.631420     -6.208191      4.122886
  Mo     -4.123849     -4.140495      3.856407
  N      -2.297203     -4.831753      4.322312
  C      -1.192256     -5.249849      3.495809
  C      -1.237776     -6.731960      3.026867
  H      -0.236912     -5.090229      4.026082
  H      -1.173504     -4.590888      2.617654
  H      -0.989030     -7.380110      3.882622
  H      -0.408520     -6.838870      2.300734
  H      -4.623079     -8.111874      4.982169
  H      -3.142241     -7.188666      5.212725
  H      -4.087794     -8.501741      2.616233
  H      -2.706537     -8.966279      3.631165
  H      -4.560619     -5.833237      0.113635
  H      -5.068933     -6.572692      1.637652
  H      -2.162558     -6.221146      0.684649
  H      -3.128115     -7.704825      0.524953
  C      -3.455663     -3.709830      1.288602
  C      -3.242075     -3.390049     -0.069196
  C      -2.623733     -2.180181     -0.344587
  C      -2.188189     -1.349548      0.700044
  C      -2.351903     -1.756682      2.028824
  C      -1.585557     -1.092908      3.115890
  O      -1.031801     -1.750772      4.012627
  C      -1.489068      0.407491      3.046033
  O      -2.033002      1.149774      2.272447
  Br     -0.336329      1.139697      4.509609
  N      -3.003651     -2.916641      2.303013
  C      -5.967686     -6.075703      4.194745
  C      -7.015851     -6.981700      4.420922
  C      -8.319140     -6.493679      4.298738
  C      -8.561599     -5.172263      3.932329
  C      -7.474854     -4.309239      3.726172
  C      -7.710096     -2.929574      3.250788
  O      -8.846830     -2.498389      3.012573
  C      -6.496546     -2.121003      3.106220
  O      -5.333579     -2.475317      3.392767
  Br     -6.740617     -0.311136      2.509989
  N      -6.215456     -4.760679      3.918624
  C      -2.413138     -5.056385      5.658698
  C      -1.473870     -5.561132      6.571495
  C      -1.904598     -5.793303      7.875896
  C      -3.231310     -5.555234      8.230781
  C      -4.118899     -5.006996      7.291018
  C      -5.546565     -4.851579      7.708037
  O      -6.014094     -5.578083      8.592114
  C      -6.348243     -3.747530      7.084128
  O      -5.922373     -2.792561      6.473202
  Br     -8.291685     -3.933570      7.392635
  N      -3.692018     -4.733558      6.038545
  H      -3.584885     -4.057490     -0.857713
  H      -2.455771     -1.874101     -1.378243
  H      -1.661620     -0.422560      0.488208
  H      -6.815758     -8.023963      4.662621
  H      -9.160033     -7.167231      4.473121
  H      -9.564713     -4.776062      3.789794
  H      -0.454494     -5.773185      6.252401
  H      -1.206225     -6.183497      8.617983
  H      -3.611539     -5.781667      9.225217
  N      -3.513881     -2.348868      5.076274
  H      -3.681895     -1.497377      4.534532
  H      -2.526801     -2.359746      5.347897
  H      -4.145614     -2.328720      5.886017
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.803246738607
  N      -4.126179     -4.733523      1.841847
  C      -4.269230     -5.993789      1.162495
  C      -2.955480     -6.821042      1.168569
  N      -2.476995     -7.231177      2.463777
  C      -3.304242     -8.101754      3.259159
  C      -3.941236     -7.414741      4.479902
  N      -4.636492     -6.207709      4.126120
  Mo     -4.125155     -4.143688      3.856483
  N      -2.297794     -4.831959      4.320561
  C      -1.196361     -5.254881      3.490110
  C      -1.246316     -6.738377      3.026102
  H      -0.237218     -5.094799      4.012995
  H      -1.181389     -4.598715      2.609693
  H      -1.000759     -7.385199      3.883448
  H      -0.416150     -6.850001      2.301774
  H      -4.629502     -8.114929      4.981935
  H      -3.148922     -7.193302      5.212854
  H      -4.100979     -8.498724      2.612073
  H      -2.723490     -8.970714      3.627098
  H      -4.566212     -5.831888      0.111312
  H      -5.077172     -6.566887      1.634863
  H      -2.166740     -6.225777      0.683422
  H      -3.137156     -7.705128      0.522918
  C      -3.449369     -3.709720      1.288944
  C      -3.223520     -3.391570     -0.066811
  C      -2.597957     -2.185087     -0.339492
  C      -2.169308     -1.353039      0.705236
  C      -2.349006     -1.754815      2.033659
  C      -1.591005     -1.089445      3.125910
  O      -1.048863     -1.745244      4.031540
  C      -1.502793      0.410930      3.058653
  O      -2.048194      1.154060      2.286185
  Br     -0.354700      1.141973      4.524488
  N      -3.007828     -2.913416      2.304552
  C      -5.974535     -6.075779      4.192879
  C      -7.022657     -6.981763      4.417331
  C      -8.325879     -6.496081      4.289337
  C      -8.567446     -5.175018      3.920471
  C      -7.479224     -4.312222      3.718881
  C      -7.714556     -2.934491      3.239473
  O      -8.849967     -2.503068      2.994177
  C      -6.501219     -2.124824      3.096788
  O      -5.339441     -2.473398      3.391804
  Br     -6.752308     -0.318252      2.490088
  N      -6.220264     -4.763026      3.913338
  C      -2.406400     -5.055876      5.657519
  C      -1.461305     -5.556154      6.567615
  C      -1.884453     -5.786086      7.874083
  C      -3.209541     -5.546979      8.236027
  C      -4.101366     -5.000478      7.299205
  C      -5.525575     -4.843613      7.725053
  O      -5.994334     -5.575362      8.604940
  C      -6.330098     -3.744785      7.097685
  O      -5.908166     -2.779742      6.499676
  Br     -8.273541     -3.944174      7.402720
  N      -3.681767     -4.730327      6.042898
  H      -3.563995     -4.057530     -0.857542
  H      -2.419615     -1.882736     -1.372541
  H      -1.636956     -0.429114      0.495332
  H      -6.823101     -8.023582      4.661056
  H      -9.166406     -7.170335      4.461668
  H      -9.570082     -4.779170      3.775212
  H      -0.442249     -5.764706      6.245552
  H      -1.181212     -6.173375      8.612948
  H      -3.584339     -5.770820      9.232762
  N      -3.532635     -2.344859      5.074267
  H      -3.713252     -1.496427      4.532704
  H      -2.543871     -2.346179      5.338035
  H      -4.159007     -2.334401      5.888307
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.803379655594
  N      -4.132856     -4.727377      1.843108
  C      -4.275987     -5.986996      1.162581
  C      -2.961888     -6.813355      1.170769
  N      -2.486729     -7.219742      2.468116
  C      -3.313166     -8.093199      3.261116
  C      -3.949324     -7.410360      4.484732
  N      -4.645593     -6.202033      4.136754
  Mo     -4.136351     -4.142252      3.859215
  N      -2.305765     -4.822595      4.316062
  C      -1.204709     -5.243133      3.483116
  C      -1.254989     -6.729153      3.029457
  H      -0.244550     -5.077152      4.001662
  H      -1.195837     -4.591504      2.599460
  H      -1.015915     -7.368864      3.893746
  H      -0.422180     -6.850617      2.309811
  H      -4.637703     -8.112926      4.983047
  H      -3.157842     -7.191129      5.219297
  H      -4.110086     -8.488275      2.613301
  H      -2.732839     -8.963465      3.626619
  H      -4.571855     -5.824500      0.111242
  H      -5.084849     -6.559686      1.633850
  H      -2.172849     -6.218196      0.686305
  H      -3.140972     -7.698530      0.525941
  C      -3.456904     -3.703016      1.291577
  C      -3.217403     -3.387409     -0.062082
  C      -2.575265     -2.189149     -0.333082
  C      -2.141975     -1.361993      0.711801
  C      -2.338491     -1.758943      2.039633
  C      -1.579530     -1.099912      3.133736
  O      -1.060090     -1.756203      4.052520
  C      -1.461036      0.397912      3.054449
  O      -1.992922      1.146005      2.277589
  Br     -0.339915      1.119950      4.544203
  N      -3.019718     -2.904530      2.308093
  C      -5.985633     -6.076606      4.191470
  C      -7.031678     -6.985214      4.414088
  C      -8.336008     -6.503944      4.281489
  C      -8.581477     -5.184144      3.910898
  C      -7.494401     -4.319256      3.709425
  C      -7.733102     -2.942917      3.227718
  O      -8.869302     -2.515941      2.978817
  C      -6.521953     -2.129842      3.078123
  O      -5.361123     -2.469437      3.383396
  Br     -6.781351     -0.334151      2.442623
  N      -6.235548     -4.767333      3.903770
  C      -2.403454     -5.047647      5.654088
  C      -1.447848     -5.541325      6.557334
  C      -1.859486     -5.776511      7.866392
  C      -3.183058     -5.546022      8.239273
  C      -4.083829     -5.002048      7.309572
  C      -5.504934     -4.847251      7.744910
  O      -5.966974     -5.575840      8.630957
  C      -6.323423     -3.768143      7.101346
  O      -5.913874     -2.802319      6.496628
  Br     -8.262403     -3.984637      7.421259
  N      -3.676289     -4.730865      6.050075
  H      -3.559992     -4.049687     -0.854988
  H      -2.386437     -1.892173     -1.365736
  H      -1.593497     -0.446821      0.504969
  H      -6.831012     -8.025581      4.662760
  H      -9.174415     -7.180864      4.453118
  H      -9.585220     -4.792013      3.764247
  H      -0.428414     -5.738683      6.229814
  H      -1.147587     -6.160129      8.598715
  H      -3.549639     -5.772204      9.238387
  N      -3.550649     -2.338885      5.076647
  H      -3.718791     -1.491495      4.529495
  H      -2.563148     -2.346569      5.346347
  H      -4.180442     -2.319985      5.886954
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.803488718642
  N      -4.138640     -4.719079      1.846086
  C      -4.286972     -5.976248      1.162377
  C      -2.974093     -6.806941      1.172866
  N      -2.504856     -7.212049      2.472592
  C      -3.333142     -8.086571      3.262198
  C      -3.963014     -7.406504      4.491091
  N      -4.656494     -6.194672      4.149128
  Mo     -4.146160     -4.142716      3.863258
  N      -2.314365     -4.814464      4.312632
  C      -1.216463     -5.238112      3.474958
  C      -1.271158     -6.727452      3.034146
  H      -0.252454     -5.066986      3.984349
  H      -1.215196     -4.593192      2.586367
  H      -1.040009     -7.360331      3.905407
  H      -0.435415     -6.860532      2.319360
  H      -4.650996     -8.110692      4.987543
  H      -3.170234     -7.190948      5.225606
  H      -4.132192     -8.476452      2.614141
  H      -2.756545     -8.961126      3.624699
  H      -4.580544     -5.813103      0.110419
  H      -5.099383     -6.546218      1.630983
  H      -2.182341     -6.214937      0.689363
  H      -3.154130     -7.692462      0.528127
  C      -3.455931     -3.696759      1.297991
  C      -3.194333     -3.385982     -0.052286
  C      -2.534986     -2.196811     -0.320557
  C      -2.106815     -1.370010      0.724911
  C      -2.329942     -1.756863      2.052201
  C      -1.583943     -1.092600      3.152632
  O      -1.079126     -1.742706      4.084643
  C      -1.445332      0.402508      3.055846
  O      -1.940774      1.148817      2.252753
  Br     -0.291082      1.121310      4.520279
  N      -3.032885     -2.892254      2.316564
  C      -5.999561     -6.075067      4.187478
  C      -7.044015     -6.986055      4.405961
  C      -8.349575     -6.509274      4.267832
  C      -8.596813     -5.190274      3.894604
  C      -7.509441     -4.324856      3.693833
  C      -7.749929     -2.952242      3.203622
  O      -8.885208     -2.525772      2.948733
  C      -6.538919     -2.136696      3.054683
  O      -5.380900     -2.464478      3.377823
  Br     -6.806740     -0.350364      2.391530
  N      -6.250499     -4.769606      3.890770
  C      -2.396402     -5.038975      5.652447
  C      -1.427874     -5.523770      6.547382
  C      -1.823863     -5.759345      7.860809
  C      -3.145996     -5.539313      8.246031
  C      -4.058486     -5.004054      7.322743
  C      -5.477517     -4.870378      7.765900
  O      -5.916989     -5.583949      8.676004
  C      -6.314422     -3.805588      7.124940
  O      -5.926388     -2.841597      6.503766
  Br     -8.245387     -4.061808      7.448342
  N      -3.664939     -4.728381      6.059992
  H      -3.533749     -4.046240     -0.848778
  H      -2.329271     -1.908181     -1.352605
  H      -1.544705     -0.462555      0.521751
  H      -6.842940     -8.025284      4.659810
  H      -9.186490     -7.188729      4.437430
  H      -9.601214     -4.801138      3.744021
  H      -0.408774     -5.710896      6.212308
  H      -1.101172     -6.136739      8.586013
  H      -3.502756     -5.769655      9.247814
  N      -3.580944     -2.332867      5.076872
  H      -3.752613     -1.488242      4.526651
  H      -2.592077     -2.337519      5.343700
  H      -4.207960     -2.315781      5.889238
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.803571473374
  N      -4.139134     -4.717985      1.845860
  C      -4.288630     -5.975288      1.162528
  C      -2.977787     -6.807620      1.172554
  N      -2.507164     -7.210058      2.472491
  C      -3.332265     -8.085165      3.264450
  C      -3.961242     -7.403817      4.493091
  N      -4.656176     -6.193244      4.150962
  Mo     -4.146554     -4.141263      3.863154
  N      -2.313842     -4.814240      4.310938
  C      -1.217340     -5.236769      3.471923
  C      -1.271835     -6.725657      3.030895
  H      -0.253365     -5.064632      3.981116
  H      -1.217403     -4.591941      2.583334
  H      -1.038957     -7.358358      3.901930
  H      -0.437523     -6.858758      2.314575
  H      -4.648378     -8.107306      4.991963
  H      -3.166960     -7.186877      5.225341
  H      -4.132618     -8.476637      2.618816
  H      -2.753383     -8.958415      3.626172
  H      -4.582490     -5.811339      0.110769
  H      -5.101056     -6.544946      1.631719
  H      -2.186550     -6.216139      0.687203
  H      -3.159172     -7.693694      0.529469
  C      -3.457745     -3.696425      1.296939
  C      -3.196362     -3.386677     -0.053845
  C      -2.535692     -2.197988     -0.322011
  C      -2.104570     -1.372632      0.724768
  C      -2.326887     -1.760200      2.051824
  C      -1.578272     -1.101112      3.153051
  O      -1.077074     -1.755018      4.083921
  C      -1.442765      0.394883      3.064834
  O      -1.939461      1.143186      2.265075
  Br     -0.305363      1.113110      4.544557
  N      -3.032906     -2.891970      2.315219
  C      -5.998600     -6.074718      4.186127
  C      -7.042530     -6.986137      4.404525
  C      -8.348389     -6.509402      4.265975
  C      -8.596137     -5.191031      3.891643
  C      -7.509647     -4.324897      3.689494
  C      -7.749909     -2.953109      3.197338
  O      -8.885389     -2.527387      2.943902
  C      -6.539015     -2.135800      3.051994
  O      -5.381276     -2.462131      3.376917
  Br     -6.805172     -0.348681      2.390332
  N      -6.250573     -4.768776      3.887856
  C      -2.395144     -5.037984      5.651390
  C      -1.426616     -5.524290      6.544689
  C      -1.821363     -5.756284      7.859559
  C      -3.142321     -5.533609      8.246437
  C      -4.056576     -4.999142      7.324262
  C      -5.475168     -4.863108      7.771408
  O      -5.910557     -5.575301      8.684109
  C      -6.321941     -3.809371      7.123139
  O      -5.942159     -2.847459      6.493860
  Br     -8.250733     -4.068571      7.461495
  N      -3.663668     -4.725876      6.060673
  H      -3.535316     -4.047468     -0.849948
  H      -2.329890     -1.909422     -1.353868
  H      -1.540585     -0.466091      0.522166
  H      -6.840887     -8.024886      4.659582
  H      -9.185127     -7.188892      4.435987
  H      -9.600677     -4.802791      3.739649
  H      -0.409002     -5.715389      6.207564
  H      -1.098298     -6.133164      8.584531
  H      -3.497207     -5.761313      9.249540
  N      -3.579268     -2.332645      5.076085
  H      -3.752189     -1.487519      4.527025
  H      -2.590293     -2.337675      5.342219
  H      -4.205931     -2.317495      5.888879
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.803619261820
  N      -4.140626     -4.715563      1.848210
  C      -4.293718     -5.972152      1.164238
  C      -2.985320     -6.807780      1.173236
  N      -2.513569     -7.207040      2.473468
  C      -3.334578     -8.083614      3.267609
  C      -3.960771     -7.401047      4.497382
  N      -4.656170     -6.190967      4.155910
  Mo     -4.147626     -4.139636      3.865113
  N      -2.313776     -4.813853      4.309896
  C      -1.219691     -5.236102      3.468191
  C      -1.275236     -6.724777      3.027355
  H      -0.254844     -5.062630      3.975451
  H      -1.222309     -4.592011      2.579096
  H      -1.040022     -7.357650      3.897713
  H      -0.443362     -6.858406      2.308337
  H      -4.646740     -8.103556      4.999485
  H      -3.163890     -7.183320      5.226313
  H      -4.137160     -8.476024      2.625162
  H      -2.753296     -8.956001      3.627456
  H      -4.587889     -5.806647      0.112820
  H      -5.106788     -6.540862      1.633690
  H      -2.194305     -6.217773      0.685448
  H      -3.169413     -7.694580      0.532243
  C      -3.458986     -3.695545      1.298409
  C      -3.195376     -3.387717     -0.052682
  C      -2.531661     -2.200583     -0.320884
  C      -2.099379     -1.375605      0.726941
  C      -2.324848     -1.761547      2.053745
  C      -1.579241     -1.103740      3.157694
  O      -1.078931     -1.759600      4.087398
  C      -1.438226      0.391529      3.068652
  O      -1.926330      1.140099      2.264380
  Br     -0.321249      1.111711      4.565188
  N      -3.035029     -2.889503      2.316179
  C      -5.998228     -6.074341      4.183538
  C      -7.041345     -6.986718      4.400794
  C      -8.347728     -6.510792      4.261191
  C      -8.595889     -5.192926      3.886282
  C      -7.510384     -4.325777      3.683535
  C      -7.750801     -2.954286      3.191413
  O      -8.884897     -2.532040      2.927841
  C      -6.539434     -2.136105      3.049155
  O      -5.382088     -2.459138      3.378041
  Br     -6.804137     -0.349176      2.384856
  N      -6.250786     -4.768095      3.883153
  C      -2.391791     -5.036341      5.651209
  C      -1.422512     -5.524529      6.541910
  C      -1.814880     -5.752812      7.858663
  C      -3.134435     -5.527741      8.248003
  C      -4.050952     -4.994399      7.327200
  C      -5.469388     -4.860102      7.776164
  O      -5.901563     -5.572977      8.689625
  C      -6.324330     -3.814691      7.124110
  O      -5.951485     -2.851829      6.492225
  Br     -8.250619     -4.083440      7.465070
  N      -3.659342     -4.721827      6.063163
  H      -3.532473     -4.049591     -0.848639
  H      -2.323697     -1.913431     -1.352596
  H      -1.533122     -0.470260      0.524810
  H      -6.838766     -8.024904      4.657316
  H      -9.184183     -7.190585      4.431308
  H      -9.600645     -4.805586      3.732983
  H      -0.407005     -5.720854      6.201506
  H      -1.090934     -6.129433      8.582856
  H      -3.486760     -5.753532      9.252495
  N      -3.581673     -2.332685      5.075717
  H      -3.754406     -1.487333      4.526934
  H      -2.593329     -2.338840      5.344111
  H      -4.210108     -2.319201      5.887336
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.803646481532
  N      -4.142704     -4.712427      1.851708
  C      -4.300729     -5.968019      1.166879
  C      -2.994604     -6.807550      1.174836
  N      -2.522364     -7.204030      2.475448
  C      -3.340574     -8.081636      3.271150
  C      -3.962659     -7.398020      4.502978
  N      -4.657301     -6.187335      4.163075
  Mo     -4.148813     -4.137833      3.868170
  N      -2.313796     -4.812921      4.309242
  C      -1.222470     -5.236161      3.464482
  C      -1.280604     -6.725109      3.024889
  H      -0.256168     -5.061816      3.968811
  H      -1.227679     -4.593461      2.574373
  H      -1.043806     -7.357984      3.894828
  H      -0.451309     -6.860578      2.303223
  H      -4.647755     -8.099222      5.008204
  H      -3.162775     -7.180523      5.228501
  H      -4.145827     -8.473241      2.631461
  H      -2.758381     -8.954392      3.628617
  H      -4.595287     -5.800778      0.115868
  H      -5.114938     -6.534951      1.636619
  H      -2.203212     -6.219897      0.684739
  H      -3.181907     -7.695172      0.535937
  C      -3.459329     -3.694575      1.301002
  C      -3.191015     -3.389982     -0.050107
  C      -2.522542     -2.205841     -0.319239
  C      -2.090119     -1.380129      0.728087
  C      -2.320960     -1.762085      2.055027
  C      -1.577372     -1.103018      3.160098
  O      -1.081496     -1.758208      4.092702
  C      -1.440682      0.392573      3.073269
  O      -1.921150      1.140467      2.263899
  Br     -0.344590      1.116421      4.585038
  N      -3.037273     -2.885991      2.317966
  C      -5.999411     -6.072386      4.181542
  C      -7.042085     -6.985354      4.397604
  C      -8.348776     -6.510368      4.255309
  C      -8.596669     -5.193357      3.877934
  C      -7.511441     -4.325865      3.674911
  C      -7.751072     -2.956413      3.177371
  O      -8.884300     -2.534433      2.910336
  C      -6.539615     -2.136142      3.043474
  O      -5.383422     -2.455070      3.379983
  Br     -6.803615     -0.349169      2.376886
  N      -6.251641     -4.766481      3.877569
  C      -2.386789     -5.033711      5.651351
  C      -1.415379     -5.522683      6.538985
  C      -1.804041     -5.748579      7.857618
  C      -3.122277     -5.523007      8.250293
  C      -4.041826     -4.991644      7.331136
  C      -5.460383     -4.863740      7.780562
  O      -5.887141     -5.574559      8.698256
  C      -6.323425     -3.827085      7.124999
  O      -5.957503     -2.864023      6.489189
  Br     -8.246190     -4.107543      7.467698
  N      -3.652676     -4.717647      6.066845
  H      -3.526137     -4.053287     -0.845754
  H      -2.310621     -1.921970     -1.351061
  H      -1.520035     -0.477317      0.525479
  H      -6.838981     -8.022840      4.656595
  H      -9.185227     -7.190210      4.425400
  H      -9.601352     -4.806953      3.721324
  H      -0.401855     -5.722692      6.194787
  H      -1.078277     -6.124788      8.580251
  H      -3.471526     -5.748434      9.255984
  N      -3.585861     -2.332152      5.076253
  H      -3.757395     -1.486793      4.527279
  H      -2.598446     -2.339136      5.347903
  H      -4.216893     -2.319555      5.886054
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.803661178164
  N      -4.144248     -4.710704      1.854123
  C      -4.305397     -5.965660      1.168733
  C      -3.000415     -6.807369      1.175810
  N      -2.527661     -7.202927      2.476355
  C      -3.345074     -8.080666      3.272799
  C      -3.964224     -7.396692      4.506193
  N      -4.658302     -6.185375      4.167652
  Mo     -4.149563     -4.137383      3.870603
  N      -2.313622     -4.812741      4.309485
  C      -1.224034     -5.236784      3.462875
  C      -1.284083     -6.725825      3.023345
  H      -0.256807     -5.062785      3.965539
  H      -1.230208     -4.594559      2.572413
  H      -1.045965     -7.359368      3.892408
  H      -0.456689     -6.861844      2.299682
  H      -4.648671     -8.096993      5.013470
  H      -3.162288     -7.179558      5.229472
  H      -4.152048     -8.470650      2.634297
  H      -2.763253     -8.954314      3.628486
  H      -4.600459     -5.797113      0.118120
  H      -5.120313     -6.531271      1.638801
  H      -2.208559     -6.221430      0.684491
  H      -3.189807     -7.695357      0.538008
  C      -3.459009     -3.694009      1.303326
  C      -3.186373     -3.392174     -0.047545
  C      -2.515537     -2.209454     -0.316875
  C      -2.085750     -1.382048      0.729932
  C      -2.321288     -1.761238      2.056802
  C      -1.581698     -1.099327      3.163205
  O      -1.084648     -1.753126      4.096130
  C      -1.445604      0.395908      3.073589
  O      -1.921158      1.141958      2.259604
  Br     -0.355062      1.122726      4.588362
  N      -3.039306     -2.883977      2.320061
  C      -6.000594     -6.071340      4.180332
  C      -7.043057     -6.984664      4.395517
  C      -8.349742     -6.510647      4.249865
  C      -8.597290     -5.194291      3.870477
  C      -7.512047     -4.326372      3.668980
  C      -7.750988     -2.957786      3.169008
  O      -8.883017     -2.537637      2.894127
  C      -6.539715     -2.136411      3.040353
  O      -5.384529     -2.452808      3.382470
  Br     -6.803354     -0.350074      2.371008
  N      -6.252311     -4.765815      3.874379
  C      -2.383619     -5.032713      5.651820
  C      -1.410768     -5.522246      6.537606
  C      -1.797282     -5.748174      7.856952
  C      -3.114678     -5.522463      8.251843
  C      -4.035766     -4.991182      7.334026
  C      -5.454171     -4.865907      7.783887
  O      -5.879342     -5.577484      8.701906
  C      -6.319057     -3.830377      7.129201
  O      -5.953948     -2.866146      6.494264
  Br     -8.240658     -4.115898      7.468558
  N      -3.648241     -4.715811      6.069623
  H      -3.518932     -4.057082     -0.842924
  H      -2.300012     -1.927797     -1.348580
  H      -1.514487     -0.480014      0.527212
  H      -6.839531     -8.021642      4.656129
  H      -9.186267     -7.190510      4.419471
  H      -9.601746     -4.808326      3.711274
  H      -0.398392     -5.723996      6.191110
  H      -1.070475     -6.124760      8.578347
  H      -3.462095     -5.748114      9.258102
  N      -3.588394     -2.332306      5.078147
  H      -3.760499     -1.486728      4.529635
  H      -2.601450     -2.337889      5.351346
  H      -4.220895     -2.321263      5.886898
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.803671815867
  N      -4.145706     -4.709529      1.856459
  C      -4.309226     -5.964201      1.170862
  C      -3.004975     -6.807313      1.176946
  N      -2.531489     -7.202572      2.477296
  C      -3.349171     -8.079745      3.274328
  C      -3.965841     -7.395573      4.508972
  N      -4.659181     -6.183438      4.171747
  Mo     -4.149728     -4.136930      3.873100
  N      -2.312825     -4.812740      4.310265
  C      -1.224468     -5.237622      3.462524
  C      -1.286620     -6.726668      3.022406
  H      -0.256578     -5.065127      3.964402
  H      -1.230397     -4.595285      2.572118
  H      -1.047115     -7.361242      3.890324
  H      -0.461082     -6.862751      2.296686
  H      -4.650011     -8.094999      5.017739
  H      -3.162308     -7.179025      5.230628
  H      -4.157486     -8.467683      2.636298
  H      -2.768395     -8.954596      3.628651
  H      -4.605099     -5.794646      0.120667
  H      -5.124544     -6.528609      1.641592
  H      -2.212682     -6.222931      0.684587
  H      -3.196119     -7.695629      0.540002
  C      -3.458871     -3.693777      1.305459
  C      -3.182585     -3.394965     -0.045287
  C      -2.510554     -2.213123     -0.315321
  C      -2.083673     -1.383407      0.730380
  C      -2.322195     -1.760185      2.057389
  C      -1.584648     -1.094867      3.163531
  O      -1.086080     -1.746488      4.097158
  C      -1.453562      0.400574      3.072301
  O      -1.928783      1.143991      2.255579
  Br     -0.367302      1.131682      4.587909
  N      -3.040388     -2.882817      2.321866
  C      -6.001720     -6.069672      4.179788
  C      -7.044339     -6.982907      4.394569
  C      -8.350722     -6.509517      4.244725
  C      -8.597501     -5.193810      3.862632
  C      -7.511825     -4.325831      3.663274
  C      -7.749497     -2.957737      3.161267
  O      -8.880370     -2.539277      2.878591
  C      -6.538549     -2.135417      3.038323
  O      -5.384557     -2.450470      3.385941
  Br     -6.801206     -0.349573      2.367216
  N      -6.252509     -4.764595      3.872192
  C      -2.380923     -5.032312      5.652528
  C      -1.406916     -5.522263      6.537124
  C      -1.792034     -5.749393      7.856612
  C      -3.109025     -5.524263      8.253076
  C      -4.031000     -4.992481      7.336375
  C      -5.449399     -4.869381      7.786335
  O      -5.873096     -5.580979      8.705245
  C      -6.315249     -3.834882      7.131716
  O      -5.949957     -2.870767      6.496230
  Br     -8.235856     -4.122589      7.469820
  N      -3.644534     -4.715191      6.072110
  H      -3.513143     -4.061641     -0.840023
  H      -2.292111     -1.933591     -1.347056
  H      -1.512234     -0.481623      0.527010
  H      -6.840697     -8.019376      4.657119
  H      -9.187634     -7.189096      4.413691
  H      -9.601511     -4.807920      3.700381
  H      -0.395093     -5.724316      6.189173
  H      -1.064505     -6.126651      8.576966
  H      -3.455379     -5.750948      9.259461
  N      -3.588009     -2.332606      5.081326
  H      -3.760147     -1.486456      4.533621
  H      -2.601565     -2.336417      5.356146
  H      -4.221970     -2.322622      5.889052
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.803678026428
  N      -4.146924     -4.709198      1.858128
  C      -4.311323     -5.963914      1.172640
  C      -3.007282     -6.807265      1.177898
  N      -2.532977     -7.202487      2.478011
  C      -3.351102     -8.078942      3.275503
  C      -3.966506     -7.394786      4.510736
  N      -4.659443     -6.182146      4.174307
  Mo     -4.149679     -4.136597      3.874807
  N      -2.311993     -4.812538      4.310920
  C      -1.224156     -5.237784      3.462867
  C      -1.287631     -6.726750      3.021957
  H      -0.256018     -5.067024      3.964782
  H      -1.229255     -4.594935      2.572823
  H      -1.046859     -7.362109      3.888937
  H      -0.463421     -6.862355      2.294696
  H      -4.650603     -8.093814      5.020060
  H      -3.162300     -7.178625      5.231734
  H      -4.159976     -8.465719      2.637536
  H      -2.771060     -8.954470      3.629291
  H      -4.608029     -5.794047      0.122760
  H      -5.126550     -6.527822      1.644060
  H      -2.214944     -6.223641      0.684813
  H      -3.199287     -7.695798      0.541502
  C      -3.459559     -3.693810      1.306784
  C      -3.181577     -3.397183     -0.044009
  C      -2.509781     -2.215329     -0.314680
  C      -2.084923     -1.383821      0.730294
  C      -2.324288     -1.759542      2.057441
  C      -1.587693     -1.092482      3.163313
  O      -1.085925     -1.743290      4.095648
  C      -1.459629      0.403119      3.071312
  O      -1.936605      1.144987      2.254161
  Br     -0.373489      1.136297      4.585460
  N      -3.041156     -2.882681      2.322863
  C      -6.002189     -6.068464      4.179568
  C      -7.044972     -6.981450      4.394539
  C      -8.350991     -6.508427      4.241104
  C      -8.597080     -5.193342      3.856122
  C      -7.510984     -4.325523      3.658309
  C      -7.747306     -2.957826      3.154376
  O      -8.877602     -2.539857      2.868320
  C      -6.536846     -2.134380      3.037251
  O      -5.383990     -2.449089      3.389271
  Br     -6.798360     -0.348343      2.366782
  N      -6.252247     -4.763843      3.870746
  C      -2.379527     -5.032388      5.652994
  C      -1.405057     -5.522741      6.537146
  C      -1.789790     -5.751342      7.856354
  C      -3.106773     -5.526857      8.253466
  C      -4.028811     -4.993990      7.337530
  C      -5.447166     -4.871036      7.787701
  O      -5.870986     -5.583829      8.705717
  C      -6.312631     -3.836273      7.133535
  O      -5.946393     -2.871468      6.499386
  Br     -8.232996     -4.124241      7.470268
  N      -3.642625     -4.715399      6.073481
  H      -3.511195     -4.065057     -0.838083
  H      -2.289937     -1.936960     -1.346439
  H      -1.514310     -0.481656      0.526395
  H      -6.841370     -8.017367      4.659177
  H      -9.188282     -7.187618      4.409654
  H      -9.600641     -4.807586      3.690969
  H      -0.393244     -5.724092      6.188814
  H      -1.062064     -6.129291      8.576128
  H      -3.452909     -5.754638      9.259643
  N      -3.585694     -2.332937      5.084076
  H      -3.757641     -1.486147      4.537166
  H      -2.599592     -2.335366      5.360037
  H      -4.220330     -2.323481      5.891268
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.803682678656
  N      -4.147679     -4.709289      1.859274
  C      -4.312232     -5.964216      1.174115
  C      -3.008293     -6.807450      1.178681
  N      -2.533241     -7.202843      2.478601
  C      -3.351882     -8.078448      3.276521
  C      -3.966852     -7.394229      4.511803
  N      -4.659359     -6.181209      4.175768
  Mo     -4.149137     -4.136243      3.875972
  N      -2.310859     -4.812364      4.311480
  C      -1.223307     -5.238027      3.463456
  C      -1.287790     -6.726909      3.021908
  H      -0.255020     -5.068979      3.965644
  H      -1.227433     -4.594595      2.573819
  H      -1.046153     -7.362682      3.888368
  H      -0.464321     -6.862087      2.293711
  H      -4.651187     -8.093167      5.020946
  H      -3.162660     -7.178494      5.232935
  H      -4.160844     -8.464894      2.638486
  H      -2.772314     -8.954271      3.630486
  H      -4.609719     -5.794578      0.124411
  H      -5.127178     -6.528010      1.646158
  H      -2.216079     -6.224108      0.685075
  H      -3.200730     -7.696063      0.542522
  C      -3.460356     -3.694077      1.307441
  C      -3.182293     -3.398797     -0.043605
  C      -2.511448     -2.216585     -0.315105
  C      -2.087321     -1.383866      0.729299
  C      -2.325692     -1.759225      2.056706
  C      -1.588121     -1.091317      3.161504
  O      -1.084668     -1.741527      4.093228
  C      -1.464899      0.404825      3.070630
  O      -1.945774      1.145427      2.254565
  Br     -0.379911      1.140390      4.583935
  N      -3.041108     -2.883017      2.323120
  C      -6.002256     -6.067313      4.179257
  C      -7.045360     -6.979807      4.394755
  C      -8.350997     -6.506648      4.238651
  C      -8.596329     -5.191915      3.851463
  C      -7.509758     -4.324434      3.654870
  C      -7.744806     -2.956372      3.151107
  O      -8.874314     -2.539282      2.860412
  C      -6.534298     -2.132750      3.037380
  O      -5.382399     -2.447938      3.392468
  Br     -6.793931     -0.346628      2.367164
  N      -6.251600     -4.762935      3.869823
  C      -2.378589     -5.032772      5.653414
  C      -1.404120     -5.523451      6.537615
  C      -1.789026     -5.753063      7.856481
  C      -3.106262     -5.529203      8.253619
  C      -4.028026     -4.995522      7.337992
  C      -5.446517     -4.872650      7.788114
  O      -5.869975     -5.585192      8.706516
  C      -6.312206     -3.838627      7.133405
  O      -5.946187     -2.874354      6.498287
  Br     -8.232240     -4.126247      7.471376
  N      -3.641557     -4.715970      6.074238
  H      -3.512111     -4.067280     -0.837059
  H      -2.291553     -1.938805     -1.347017
  H      -1.517800     -0.481141      0.524748
  H      -6.842130     -8.015277      4.661395
  H      -9.188761     -7.185304      4.407036
  H      -9.599522     -4.806049      3.684382
  H      -0.391975     -5.723696      6.189581
  H      -1.061350     -6.131438      8.576088
  H      -3.452703     -5.758034      9.259450
  N      -3.582340     -2.333122      5.086417
  H      -3.754048     -1.485821      4.540200
  H      -2.596467     -2.334834      5.363092
  H      -4.217101     -2.324007      5.893544
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.803685916608
  N      -4.148012     -4.709639      1.859853
  C      -4.312049     -5.964727      1.174953
  C      -3.007983     -6.807524      1.179212
  N      -2.532575     -7.203180      2.479014
  C      -3.351443     -8.078303      3.277126
  C      -3.966849     -7.394078      4.512105
  N      -4.659141     -6.180944      4.176092
  Mo     -4.148740     -4.136154      3.876475
  N      -2.310195     -4.812005      4.311755
  C      -1.222685     -5.237892      3.463901
  C      -1.287385     -6.726800      3.022334
  H      -0.254345     -5.069618      3.966250
  H      -1.226373     -4.594186      2.574456
  H      -1.045609     -7.362334      3.888946
  H      -0.463836     -6.861853      2.294175
  H      -4.651498     -8.093308      5.020471
  H      -3.163227     -7.178632      5.233946
  H      -4.160064     -8.465322      2.639014
  H      -2.771848     -8.953909      3.631719
  H      -4.609940     -5.795626      0.125262
  H      -5.126663     -6.528863      1.647204
  H      -2.216024     -6.223873      0.685536
  H      -3.200232     -7.696049      0.542916
  C      -3.461206     -3.694267      1.307675
  C      -3.184219     -3.399111     -0.043630
  C      -2.514407     -2.216404     -0.315597
  C      -2.090026     -1.383423      0.728740
  C      -2.326987     -1.759053      2.056306
  C      -1.588799     -1.091103      3.160602
  O      -1.083889     -1.741274      4.091460
  C      -1.466223      0.405178      3.069672
  O      -1.949309      1.145300      2.254477
  Br     -0.380071      1.141684      4.581342
  N      -3.041228     -2.883360      2.323086
  C      -6.002112     -6.066957      4.178854
  C      -7.045426     -6.979028      4.395046
  C      -8.350846     -6.505557      4.237792
  C      -8.595735     -5.191052      3.849158
  C      -7.508888     -4.323913      3.652799
  C      -7.743003     -2.955743      3.148774
  O      -8.872255     -2.538265      2.857740
  C      -6.532299     -2.131985      3.037550
  O      -5.381123     -2.447703      3.394738
  Br     -6.790342     -0.345506      2.368152
  N      -6.251136     -4.762715      3.869070
  C      -2.378355     -5.033166      5.653655
  C      -1.404149     -5.524093      6.538038
  C      -1.789468     -5.754315      7.856642
  C      -3.106951     -5.530827      8.253515
  C      -4.028329     -4.996525      7.337950
  C      -5.446936     -4.873318      7.787858
  O      -5.870944     -5.586450      8.705510
  C      -6.312408     -3.839234      7.133108
  O      -5.946671     -2.874519      6.498632
  Br     -8.232529     -4.126684      7.471384
  N      -3.641436     -4.716582      6.074426
  H      -3.514795     -4.067503     -0.836830
  H      -2.295369     -1.938477     -1.347633
  H      -1.521475     -0.480129      0.523913
  H      -6.842670     -8.014175      4.663261
  H      -9.188908     -7.183785      4.406400
  H      -9.598777     -4.805265      3.681019
  H      -0.391627     -5.723413      6.190551
  H      -1.061950     -6.132914      8.576282
  H      -3.453834     -5.760327      9.259044
  N      -3.580130     -2.333174      5.087662
  H      -3.751409     -1.485726      4.541549
  H      -2.594382     -2.335190      5.364772
  H      -4.214726     -2.323936      5.894892
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.803688855976
  N      -4.148244     -4.710055      1.860333
  C      -4.311467     -5.965274      1.175701
  C      -3.007110     -6.807472      1.179878
  N      -2.531563     -7.203448      2.479576
  C      -3.350525     -8.078216      3.277828
  C      -3.966881     -7.393889      4.512277
  N      -4.658983     -6.180745      4.176060
  Mo     -4.148379     -4.136100      3.876768
  N      -2.309712     -4.811205      4.311837
  C      -1.222257     -5.237387      3.464109
  C      -1.286809     -6.726505      3.023256
  H      -0.253834     -5.069189      3.966345
  H      -1.225994     -4.593826      2.574559
  H      -1.045491     -7.361187      3.890618
  H      -0.462636     -6.861910      2.295849
  H      -4.651964     -8.093557      5.019506
  H      -3.164129     -7.178710      5.235142
  H      -4.158607     -8.466349      2.639707
  H      -2.770654     -8.953290      3.633357
  H      -4.609569     -5.796888      0.125943
  H      -5.125714     -6.529998      1.647942
  H      -2.215480     -6.223161      0.686416
  H      -3.198818     -7.695808      0.543229
  C      -3.462313     -3.694357      1.307756
  C      -3.187213     -3.398704     -0.043860
  C      -2.518306     -2.215597     -0.316296
  C      -2.092790     -1.382948      0.728079
  C      -2.328017     -1.759013      2.055815
  C      -1.588639     -1.091777      3.159638
  O      -1.082762     -1.742382      4.089577
  C      -1.466367      0.404711      3.069786
  O      -1.951869      1.145227      2.256402
  Br     -0.377514      1.140711      4.579498
  N      -3.041594     -2.883550      2.322848
  C      -6.001986     -6.066788      4.178135
  C      -7.045487     -6.978363      4.395395
  C      -8.350752     -6.504464      4.237616
  C      -8.595328     -5.190196      3.847804
  C      -7.508291     -4.323414      3.651164
  C      -7.741527     -2.955092      3.147073
  O      -8.870325     -2.537287      2.855117
  C      -6.530277     -2.131682      3.037312
  O      -5.379888     -2.447831      3.396816
  Br     -6.786244     -0.345243      2.367280
  N      -6.250861     -4.762666      3.867924
  C      -2.378189     -5.033240      5.653799
  C      -1.404280     -5.524418      6.538248
  C      -1.790006     -5.755200      7.856685
  C      -3.107667     -5.532126      8.253268
  C      -4.028762     -4.997401      7.337694
  C      -5.447563     -4.874308      7.786986
  O      -5.872257     -5.588130      8.703736
  C      -6.312697     -3.839679      7.132661
  O      -5.947391     -2.874489      6.498848
  Br     -8.233049     -4.127152      7.470890
  N      -3.641464     -4.717017      6.074455
  H      -3.518915     -4.066687     -0.836920
  H      -2.300706     -1.937263     -1.348491
  H      -1.524747     -0.479396      0.523012
  H      -6.843378     -8.013184      4.665283
  H      -9.189050     -7.182220      4.406884
  H      -9.598361     -4.804591      3.679224
  H      -0.391456     -5.723078      6.191273
  H      -1.062617     -6.133990      8.576336
  H      -3.454955     -5.762255      9.258515
  N      -3.578583     -2.333024      5.088549
  H      -3.749378     -1.485690      4.542189
  H      -2.592938     -2.335984      5.365931
  H      -4.212894     -2.323410      5.895952
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670640-51Vc/orca E -13892.803691173469
  N      -4.148143     -4.710355      1.860768
  C      -4.310786     -5.965594      1.176267
  C      -3.006169     -6.807439      1.180560
  N      -2.530725     -7.203855      2.480173
  C      -3.349833     -8.078428      3.278424
  C      -3.967243     -7.393952      4.512351
  N      -4.659145     -6.180826      4.175872
  Mo     -4.147974     -4.136256      3.877178
  N      -2.309258     -4.810682      4.312146
  C      -1.221996     -5.237197      3.464304
  C      -1.286324     -6.726589      3.024431
  H      -0.253393     -5.068500      3.966093
  H      -1.226227     -4.594068      2.574435
  H      -1.045864     -7.360380      3.892688
  H      -0.461303     -6.862681      2.298077
  H      -4.652738     -8.093955      5.018622
  H      -3.165231     -7.178989      5.236100
  H      -4.157418     -8.467524      2.640220
  H      -2.769750     -8.953040      3.634773
  H      -4.608838     -5.797654      0.126400
  H      -5.124879     -6.530785      1.648262
  H      -2.214681     -6.222530      0.687528
  H      -3.197362     -7.695524      0.543400
  C      -3.462951     -3.694261      1.307983
  C      -3.189773     -3.397699     -0.043886
  C      -2.521482     -2.214319     -0.316624
  C      -2.094902     -1.382129      0.727744
  C      -2.328791     -1.758556      2.055587
  C      -1.588944     -1.091198      3.158971
  O      -1.083001     -1.741433      4.089121
  C      -1.465754      0.405270      3.068229
  O      -1.952069      1.145503      2.255055
  Br     -0.374594      1.141826      4.575980
  N      -3.041980     -2.883362      2.322857
  C      -6.002131     -6.066800      4.177222
  C      -7.045899     -6.977795      4.395666
  C      -8.351035     -6.503363      4.237722
  C      -8.595287     -5.189305      3.846996
  C      -7.508011     -4.322931      3.649858
  C      -7.740310     -2.954642      3.145155
  O      -8.868601     -2.536395      2.852140
  C      -6.528395     -2.131758      3.036686
  O      -5.378809     -2.448061      3.398863
  Br     -6.782206     -0.345553      2.365180
  N      -6.250823     -4.762745      3.866515
  C      -2.377885     -5.033473      5.654158
  C      -1.404217     -5.525048      6.538488
  C      -1.790225     -5.756320      7.856871
  C      -3.107883     -5.533406      8.253330
  C      -4.028888     -4.998382      7.337750
  C      -5.447870     -4.875862      7.786396
  O      -5.872970     -5.590417      8.702415
  C      -6.312852     -3.840678      7.132574
  O      -5.947911     -2.875207      6.499076
  Br     -8.233435     -4.128052      7.471158
  N      -3.641295     -4.717414      6.074768
  H      -3.522332     -4.065282     -0.836951
  H      -2.305408     -1.935402     -1.348989
  H      -1.527202     -0.478357      0.522496
  H      -6.844504     -8.012417      4.666891
  H      -9.189575     -7.180641      4.407831
  H      -9.598367     -4.803796      3.678344
  H      -0.391318     -5.723756      6.191704
  H      -1.062904     -6.135423      8.576453
  H      -3.455366     -5.763969      9.258436
  N      -3.577945     -2.332953      5.089665
  H      -3.748470     -1.485859      4.542956
  H      -2.592373     -2.336975      5.367136
  H      -4.212248     -2.323205      5.897073
