127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6560.447130826968
  N      -2.566413     -3.625404      2.603618
  C      -1.607397     -4.662167      2.300145
  C      -1.912328     -5.990912      3.036837
  N      -3.331201     -6.125350      3.386828
  C      -4.127177     -6.363334      2.177379
  C      -5.595506     -5.990211      2.386134
  N      -5.768879     -4.598967      2.814471
  Mo     -4.101153     -4.123837      4.032984
  N      -3.782024     -5.115336      5.820868
  C      -3.969259     -6.544007      5.769372
  C      -3.536920     -7.175740      4.400578
  H      -5.039720     -6.748928      5.915526
  H      -3.453099     -7.052526      6.587228
  H      -4.320235     -7.859198      4.067925
  H      -2.626810     -7.767604      4.522859
  H      -6.126648     -6.181569      1.442263
  H      -6.000004     -6.681951      3.142619
  H      -3.722631     -5.712221      1.408566
  H      -4.056690     -7.405462      1.840974
  H      -0.583723     -4.348021      2.596639
  H      -1.567938     -4.851081      1.221962
  H      -1.336258     -5.996376      3.961682
  H      -1.578199     -6.833605      2.418310
  C      -0.879371      2.644788      2.244562
  C      -2.284884      2.793934      1.669337
  C      -3.378589      2.544181      2.704141
  O      -3.394915      1.162970      3.212651
  C      -4.034367      0.252057      2.456676
  O      -4.609328      0.540513      1.417415
  N      -4.092999     -0.992039      3.033230
  C      -4.230244     -2.115296      2.125240
  C      -2.921561     -2.684645      1.534161
  C      -3.280056     -3.302080      0.136388
  C      -2.146193     -3.288007     -0.892901
  C      -1.779681     -1.847616     -1.262029
  C      -1.958780     -0.912028     -0.058677
  C      -1.782693     -1.654286      1.267198
  C      -8.721201     -2.043074     11.454767
  C      -8.868817     -2.491378     10.001245
  C      -7.558810     -3.075504      9.480132
  O      -7.783174     -3.631505      8.140543
  C      -6.861579     -3.638121      7.215070
  O      -5.705690     -3.201951      7.302048
  N      -7.362505     -4.149531      6.054418
  C      -6.618946     -4.763623      4.986509
  C      -7.033233     -4.394805      3.548158
  C      -8.245981     -5.246395      3.086761
  C      -8.855677     -4.703849      1.796069
  C      -9.574914     -3.377846      2.065416
  C      -8.982886     -2.688572      3.299028
  C      -7.467832     -2.898923      3.425313
  C      -2.568296      3.516302      7.050282
  C      -3.344222      2.259101      6.661062
  C      -2.419482      1.187387      6.085877
  O      -3.171018     -0.010597      5.760834
  C      -2.388546     -1.061211      5.219154
  O      -1.487294     -0.855001      4.373117
  N      -2.732730     -2.204159      5.772408
  C      -2.133944     -3.469362      5.454168
  C      -2.532523     -4.606730      6.431611
  C      -2.802785     -4.099818      7.880667
  C      -1.503587     -3.821936      8.635653
  C      -0.741133     -5.119784      8.936322
  C      -1.127074     -6.208751      7.935121
  C      -1.343488     -5.615148      6.538658
  H      -0.701111      3.396291      3.007343
  H      -0.143650      2.765714      1.456644
  H      -0.751572      1.654381      2.694944
  H      -2.436284      2.102604      0.836998
  H      -2.425984      3.810441      1.302139
  H      -4.368512      2.739273      2.283320
  H      -3.219696      3.134651      3.606892
  H      -3.291463     -1.250768      3.596582
  H      -4.982694     -1.862946      1.349181
  H      -4.524323     -3.018659      2.697988
  H      -3.675945     -4.312048      0.275165
  H      -4.104037     -2.713150     -0.277452
  H      -2.475042     -3.825899     -1.781307
  H      -1.272107     -3.803127     -0.494232
  H      -0.745784     -1.818156     -1.599881
  H      -2.412863     -1.496266     -2.074482
  H      -2.957269     -0.461065     -0.056601
  H      -1.235174     -0.098665     -0.103580
  H      -0.833197     -2.197420      1.263515
  H      -1.706452     -0.940759      2.100436
  H      -7.948864     -1.284870     11.546507
  H      -8.464987     -2.885978     12.087902
  H      -9.663201     -1.625848     11.793674
  H      -9.160160     -1.651435      9.368080
  H      -9.636093     -3.261406      9.926308
  H      -7.224860     -3.907348     10.107180
  H      -6.753848     -2.335216      9.408951
  H      -8.314065     -4.456514      6.181127
  H      -6.707588     -5.855756      5.104043
  H      -5.559727     -4.415084      5.017785
  H      -7.961441     -6.287640      2.955938
  H      -8.993472     -5.219346      3.881091
  H      -9.551527     -5.431118      1.384076
  H      -8.046248     -4.558110      1.075863
  H      -9.476554     -2.724912      1.199760
  H     -10.634984     -3.550016      2.239497
  H      -9.453881     -3.055296      4.212463
  H      -9.169009     -1.613518      3.255111
  H      -7.141021     -2.326125      4.299196
  H      -6.978024     -2.458204      2.540852
  H      -3.261276      4.255224      7.439102
  H      -2.056738      3.930314      6.187614
  H      -1.835734      3.282790      7.816238
  H      -3.850684      1.831850      7.530506
  H      -4.108809      2.479610      5.910483
  H      -1.649351      0.900942      6.813208
  H      -1.923609      1.525677      5.170587
  H      -3.774194     -2.409556      5.457375
  H      -1.031015     -3.350775      5.325692
  H      -2.513275     -3.908141      4.490873
  H      -3.416877     -3.191904      7.844010
  H      -3.395336     -4.853086      8.404716
  H      -0.908572     -3.141963      8.012490
  H      -1.732986     -3.289762      9.558147
  H      -0.974126     -5.460954      9.942783
  H       0.328474     -4.925153      8.884586
  H      -2.037691     -6.713424      8.258909
  H      -0.334871     -6.953926      7.876902
  H      -1.475647     -6.432290      5.831675
  H      -0.427604     -5.088637      6.250769
  N      -4.289705     -2.277898      5.078860
  N      -4.415407     -1.047272      5.776111
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6560.712260310114
  N      -2.566183     -3.617456      2.607642
  C      -1.604274     -4.653366      2.306340
  C      -1.908121     -5.980159      3.045319
  N      -3.329669     -6.116158      3.394465
  C      -4.124913     -6.359178      2.183220
  C      -5.591541     -5.989732      2.392359
  N      -5.765301     -4.597124      2.818926
  Mo     -4.100212     -4.111098      4.037333
  N      -3.773656     -5.107743      5.826456
  C      -3.965862     -6.536460      5.776185
  C      -3.535924     -7.167435      4.408838
  H      -5.036569     -6.739887      5.925262
  H      -3.448007     -7.045698      6.594133
  H      -4.320007     -7.850670      4.074405
  H      -2.624571     -7.759690      4.529589
  H      -6.123037     -6.184025      1.448077
  H      -5.994919     -6.683484      3.149113
  H      -3.720518     -5.709064      1.411513
  H      -4.050955     -7.403215      1.849842
  H      -0.580902     -4.337535      2.601909
  H      -1.564884     -4.844381      1.227542
  H      -1.333607     -5.983543      3.971925
  H      -1.571978     -6.825473      2.429685
  C      -0.951156      2.704411      2.196134
  C      -2.358624      2.830886      1.618498
  C      -3.449872      2.570500      2.652078
  O      -3.443802      1.193748      3.164665
  C      -4.068073      0.268789      2.411147
  O      -4.649654      0.541223      1.367985
  N      -4.108455     -0.970123      3.002709
  C      -4.233814     -2.107129      2.111918
  C      -2.921058     -2.680695      1.530166
  C      -3.273945     -3.309875      0.136228
  C      -2.135451     -3.300696     -0.888289
  C      -1.768919     -1.861015     -1.265593
  C      -1.954650     -0.916806     -0.068282
  C      -1.782988     -1.651179      1.263177
  C      -8.766560     -2.033335     11.454361
  C      -8.911459     -2.485125     10.000998
  C      -7.601025     -3.068070      9.483338
  O      -7.823988     -3.625382      8.146645
  C      -6.887397     -3.626214      7.225803
  O      -5.738455     -3.186387      7.333843
  N      -7.376253     -4.140882      6.057762
  C      -6.622930     -4.752888      4.992309
  C      -7.031574     -4.389758      3.550601
  C      -8.241046     -5.243651      3.087531
  C      -8.845973     -4.704692      1.792667
  C      -9.565628     -3.375925      2.055548
  C      -8.977343     -2.681917      3.289719
  C      -7.462611     -2.893658      3.421103
  C      -2.504350      3.491239      7.088620
  C      -3.287071      2.244521      6.678838
  C      -2.361940      1.163028      6.127406
  O      -3.125869     -0.026435      5.783197
  C      -2.327987     -1.077375      5.255086
  O      -1.416219     -0.867798      4.421536
  N      -2.683855     -2.218402      5.804449
  C      -2.105319     -3.478745      5.470475
  C      -2.515143     -4.615860      6.440562
  C      -2.778396     -4.111777      7.890333
  C      -1.474528     -3.853023      8.645283
  C      -0.727113     -5.162516      8.939555
  C      -1.127107     -6.243173      7.932987
  C      -1.337602     -5.640028      6.539584
  H      -0.783664      3.462883      2.957514
  H      -0.214037      2.832563      1.407836
  H      -0.809388      1.717358      2.651074
  H      -2.498929      2.133027      0.788376
  H      -2.514537      3.844608      1.244450
  H      -4.442609      2.749646      2.228960
  H      -3.301840      3.166951      3.554804
  H      -3.305112     -1.205773      3.573040
  H      -4.983461     -1.869661      1.331694
  H      -4.525376     -3.007083      2.689988
  H      -3.668584     -4.320399      0.280376
  H      -4.098406     -2.725429     -0.285336
  H      -2.459401     -3.846656     -1.775561
  H      -1.261104     -3.812638     -0.482418
  H      -0.731989     -1.832243     -1.600046
  H      -2.399109     -1.516073     -2.085490
  H      -2.954274     -0.466927     -0.074279
  H      -1.231832     -0.100805     -0.115701
  H      -0.831774     -2.193886      1.266108
  H      -1.711430     -0.934360      2.093560
  H      -7.994104     -1.272570     11.546355
  H      -8.509308     -2.875723     12.091385
  H      -9.710675     -1.615691     11.793194
  H      -9.203304     -1.645844      9.365073
  H      -9.679529     -3.256626      9.925924
  H      -7.266102     -3.898874     10.113019
  H      -6.796888     -2.326195      9.411680
  H      -8.328724     -4.455057      6.175826
  H      -6.705198     -5.845413      5.111368
  H      -5.565476     -4.401946      5.028297
  H      -7.955317     -6.286794      2.961279
  H      -8.992584     -5.214955      3.880154
  H      -9.541160     -5.434345      1.379043
  H      -8.033295     -4.561869      1.073815
  H      -9.463683     -2.725076      1.186673
  H     -10.628545     -3.546933      2.225048
  H      -9.453119     -3.045590      4.203681
  H      -9.163634     -1.605868      3.242055
  H      -7.134773     -2.318307      4.293516
  H      -6.969212     -2.459103      2.536275
  H      -3.197187      4.241731      7.460500
  H      -1.964124      3.899748      6.238217
  H      -1.793093      3.248276      7.874308
  H      -3.823212      1.824257      7.535212
  H      -4.027770      2.477195      5.906222
  H      -1.612367      0.864755      6.872249
  H      -1.840905      1.494568      5.222970
  H      -3.709560     -2.435636      5.511771
  H      -1.004097     -3.372413      5.338126
  H      -2.496002     -3.906212      4.501833
  H      -3.381457     -3.197083      7.857607
  H      -3.380378     -4.861165      8.411887
  H      -0.870173     -3.177729      8.024754
  H      -1.695674     -3.320707      9.571457
  H      -0.963328     -5.505846      9.946477
  H       0.346785     -4.981562      8.888561
  H      -2.044664     -6.738684      8.256071
  H      -0.343981     -6.999963      7.870979
  H      -1.480037     -6.452305      5.827145
  H      -0.414712     -5.123235      6.252866
  N      -4.306468     -2.273599      5.069193
  N      -4.424283     -1.055743      5.780450
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6560.848901038525
  N      -2.577480     -3.606419      2.610291
  C      -1.608893     -4.636030      2.304594
  C      -1.901284     -5.962038      3.043105
  N      -3.323444     -6.104756      3.395457
  C      -4.121758     -6.354167      2.183274
  C      -5.587542     -5.996466      2.398545
  N      -5.763788     -4.604230      2.829087
  Mo     -4.101400     -4.101956      4.045985
  N      -3.757256     -5.100360      5.831758
  C      -3.950545     -6.530571      5.779471
  C      -3.524582     -7.158470      4.411482
  H      -5.020623     -6.736420      5.933734
  H      -3.427821     -7.040356      6.595942
  H      -4.308513     -7.843516      4.076046
  H      -2.609501     -7.748654      4.526938
  H      -6.121567     -6.192867      1.454449
  H      -5.984940     -6.697427      3.153802
  H      -3.722143     -5.701650      1.408569
  H      -4.039524     -7.399295      1.850413
  H      -0.586067     -4.314253      2.594821
  H      -1.574055     -4.826303      1.224293
  H      -1.325274     -5.963567      3.969701
  H      -1.562632     -6.808003      2.427393
  C      -0.974004      2.725582      2.165782
  C      -2.377505      2.861375      1.577310
  C      -3.477069      2.600469      2.600373
  O      -3.473184      1.223730      3.100996
  C      -4.094811      0.297080      2.343051
  O      -4.681701      0.560767      1.297513
  N      -4.122268     -0.934783      2.953386
  C      -4.248199     -2.095753      2.097870
  C      -2.934095     -2.676351      1.523872
  C      -3.282631     -3.320796      0.135969
  C      -2.140106     -3.319001     -0.884403
  C      -1.772024     -1.880968     -1.273004
  C      -1.962611     -0.925294     -0.083409
  C      -1.795545     -1.650082      1.254774
  C      -8.823866     -2.041284     11.458692
  C      -8.965634     -2.499750     10.006297
  C      -7.655040     -3.081734      9.492642
  O      -7.877741     -3.641594      8.160624
  C      -6.921098     -3.633542      7.245944
  O      -5.782043     -3.188011      7.380261
  N      -7.395018     -4.150389      6.069147
  C      -6.629233     -4.755520      5.005170
  C      -7.031719     -4.393488      3.560620
  C      -8.240456     -5.242132      3.091193
  C      -8.836504     -4.694588      1.794803
  C      -9.548851     -3.359208      2.058509
  C      -8.961246     -2.670095      3.297787
  C      -7.448300     -2.893613      3.432824
  C      -2.464721      3.489420      7.098676
  C      -3.252145      2.248198      6.679775
  C      -2.325051      1.156687      6.158665
  O      -3.097437     -0.030658      5.805260
  C      -2.274606     -1.078323      5.296054
  O      -1.358985     -0.857437      4.472473
  N      -2.638488     -2.221514      5.841581
  C      -2.077980     -3.476100      5.489280
  C      -2.492867     -4.618856      6.450292
  C      -2.754313     -4.125802      7.902127
  C      -1.448478     -3.880951      8.659799
  C      -0.709187     -5.199396      8.943410
  C      -1.116293     -6.269901      7.926601
  C      -1.322411     -5.653871      6.537967
  H      -0.807960      3.480807      2.934725
  H      -0.226585      2.854601      1.383592
  H      -0.839439      1.735233      2.617600
  H      -2.514208      2.167584      0.741453
  H      -2.527032      3.878999      1.204530
  H      -4.467611      2.786515      2.172780
  H      -3.332949      3.189949      3.510969
  H      -3.314175     -1.141702      3.529119
  H      -4.996437     -1.876940      1.315263
  H      -4.536298     -2.993697      2.683181
  H      -3.676012     -4.331699      0.287730
  H      -4.108079     -2.741831     -0.294191
  H      -2.459886     -3.875187     -1.769461
  H      -1.265291     -3.828136     -0.471194
  H      -0.731698     -1.854769     -1.604982
  H      -2.398927     -1.543571     -2.101616
  H      -2.962825     -0.474961     -0.098233
  H      -1.239430     -0.107352     -0.136045
  H      -0.843101     -2.193961      1.264311
  H      -1.726700     -0.929478      2.081711
  H      -8.051340     -1.276874     11.549744
  H      -8.564813     -2.881853     12.102093
  H      -9.770505     -1.622562     11.797581
  H      -9.258504     -1.661956      9.365984
  H      -9.735227     -3.272850      9.932238
  H      -7.317784     -3.910325     10.126406
  H      -6.852363     -2.337489      9.419143
  H      -8.347771     -4.475407      6.176005
  H      -6.700169     -5.849086      5.122272
  H      -5.575307     -4.398762      5.049145
  H      -7.958713     -6.288300      2.963617
  H      -8.996881     -5.212696      3.882056
  H      -9.535007     -5.420280      1.373702
  H      -8.019012     -4.555280      1.078401
  H      -9.438541     -2.705837      1.189730
  H     -10.616542     -3.523188      2.220597
  H      -9.445084     -3.032760      4.210244
  H      -9.141663     -1.591327      3.252208
  H      -7.113385     -2.323186      4.306913
  H      -6.948750     -2.464772      2.549546
  H      -3.156851      4.253960      7.449982
  H      -1.898703      3.887050      6.256330
  H      -1.771881      3.245125      7.903950
  H      -3.814870      1.840704      7.527117
  H      -3.970670      2.485486      5.885166
  H      -1.592933      0.855637      6.921140
  H      -1.782623      1.477165      5.261505
  H      -3.673992     -2.450421      5.566419
  H      -0.979543     -3.381075      5.351204
  H      -2.475703     -3.896436      4.515813
  H      -3.353645     -3.208698      7.873969
  H      -3.361789     -4.877852      8.417264
  H      -0.837340     -3.204423      8.045769
  H      -1.665596     -3.353318      9.591896
  H      -0.948121     -5.550415      9.949664
  H       0.368662     -5.026999      8.895573
  H      -2.039080     -6.761844      8.246866
  H      -0.339054     -7.035454      7.859492
  H      -1.470484     -6.460105      5.817475
  H      -0.394511     -5.141904      6.254160
  N      -4.337934     -2.263984      5.084712
  N      -4.464224     -1.066355      5.794184
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6560.953573891048
  N      -2.585881     -3.598620      2.615196
  C      -1.614155     -4.625330      2.303873
  C      -1.900385     -5.950444      3.040056
  N      -3.323759     -6.095463      3.394906
  C      -4.125134     -6.348166      2.181596
  C      -5.588018     -5.996816      2.404132
  N      -5.760532     -4.604712      2.840054
  Mo     -4.100557     -4.092010      4.055048
  N      -3.741150     -5.096096      5.836671
  C      -3.942013     -6.527107      5.780942
  C      -3.523022     -7.151971      4.411967
  H      -5.012119     -6.731366      5.940568
  H      -3.416309     -7.040179      6.595169
  H      -4.309119     -7.835635      4.074802
  H      -2.606128     -7.743135      4.520645
  H      -6.125893     -6.192258      1.460484
  H      -5.982390     -6.703974      3.157095
  H      -3.727674     -5.694744      1.404395
  H      -4.037957     -7.394500      1.849201
  H      -0.590823     -4.301814      2.589028
  H      -1.584904     -4.813209      1.222071
  H      -1.323594     -5.953405      3.967069
  H      -1.562185     -6.797853      2.423954
  C      -0.987689      2.743658      2.134574
  C      -2.387488      2.874530      1.533484
  C      -3.493947      2.624677      2.550222
  O      -3.487824      1.254721      3.059303
  C      -4.106765      0.322061      2.303030
  O      -4.695583      0.574208      1.254437
  N      -4.125130     -0.902719      2.930345
  C      -4.252765     -2.077376      2.094043
  C      -2.939652     -2.668012      1.524025
  C      -3.287122     -3.319586      0.139157
  C      -2.141547     -3.325879     -0.877969
  C      -1.765164     -1.889699     -1.270861
  C      -1.955001     -0.927557     -0.084369
  C      -1.795332     -1.649615      1.257285
  C      -8.845809     -2.057123     11.478307
  C      -8.994201     -2.514833     10.025641
  C      -7.689623     -3.101666      9.506960
  O      -7.921304     -3.656648      8.178048
  C      -6.946536     -3.640427      7.267768
  O      -5.814370     -3.197302      7.428437
  N      -7.411544     -4.152216      6.082346
  C      -6.636256     -4.750419      5.018576
  C      -7.030095     -4.386685      3.571341
  C      -8.238562     -5.227924      3.093887
  C      -8.824106     -4.671230      1.795899
  C      -9.527531     -3.328845      2.060578
  C      -8.940836     -2.645731      3.305504
  C      -7.430292     -2.882564      3.445217
  C      -2.491768      3.488435      7.073011
  C      -3.262100      2.239570      6.643678
  C      -2.315508      1.148252      6.164545
  O      -3.081428     -0.044336      5.801081
  C      -2.227317     -1.088073      5.325860
  O      -1.304462     -0.858870      4.517960
  N      -2.597885     -2.229998      5.873724
  C      -2.047503     -3.480192      5.510040
  C      -2.470454     -4.627601      6.462006
  C      -2.732651     -4.144302      7.914601
  C      -1.426137     -3.914225      8.676927
  C      -0.696250     -5.241501      8.952022
  C      -1.108966     -6.302231      7.925190
  C      -1.308051     -5.674049      6.540845
  H      -0.826054      3.508111      2.899080
  H      -0.230389      2.864032      1.357000
  H      -0.856588      1.758190      2.599381
  H      -2.518554      2.171777      0.702503
  H      -2.534266      3.889496      1.146196
  H      -4.482978      2.808062      2.115515
  H      -3.354958      3.223385      3.457144
  H      -3.314801     -1.085168      3.514498
  H      -4.999903     -1.868093      1.311630
  H      -4.543146     -2.973584      2.680083
  H      -3.684207     -4.329412      0.293763
  H      -4.111006     -2.740401     -0.296489
  H      -2.460388     -3.886420     -1.763108
  H      -1.268361     -3.838498     -0.461223
  H      -0.721792     -1.869557     -1.601094
  H      -2.387463     -1.552896     -2.106045
  H      -2.953441     -0.471776     -0.105666
  H      -1.227724     -0.111159     -0.139564
  H      -0.844572     -2.199421      1.270334
  H      -1.724703     -0.929315      2.083973
  H      -8.068169     -1.294379     11.568235
  H      -8.586960     -2.900098     12.123091
  H      -9.790380     -1.633040     11.824117
  H      -9.285981     -1.673870      9.386231
  H      -9.770655     -3.284060      9.952810
  H      -7.352371     -3.932791     10.139853
  H      -6.884116     -2.359742      9.431931
  H      -8.365168     -4.484397      6.178186
  H      -6.698097     -5.844945      5.132265
  H      -5.585148     -4.391313      5.072203
  H      -7.961876     -6.277382      2.965414
  H      -9.000478     -5.197202      3.882192
  H      -9.526276     -5.391840      1.366551
  H      -8.001356     -4.536290      1.082477
  H      -9.407661     -2.673015      1.192298
  H     -10.600057     -3.484667      2.214117
  H      -9.433881     -3.007146      4.215732
  H      -9.114611     -1.564296      3.262436
  H      -7.087706     -2.317810      4.320881
  H      -6.923756     -2.460362      2.563716
  H      -3.195843      4.258284      7.395186
  H      -1.899347      3.880211      6.242721
  H      -1.820787      3.256543      7.903523
  H      -3.851112      1.840380      7.478800
  H      -3.957744      2.467271      5.824654
  H      -1.604814      0.856574      6.952036
  H      -1.747981      1.461463      5.279087
  H      -3.647211     -2.466918      5.607659
  H      -0.951428     -3.397765      5.365555
  H      -2.451223     -3.890990      4.531496
  H      -3.326670     -3.223993      7.890003
  H      -3.347247     -4.897798      8.422838
  H      -0.806440     -3.237605      8.070169
  H      -1.640155     -3.390451      9.614051
  H      -0.939644     -5.599312      9.957276
  H       0.385520     -5.078382      8.909154
  H      -2.037562     -6.789846      8.241619
  H      -0.338184     -7.076949      7.854936
  H      -1.460330     -6.474282      5.812419
  H      -0.374602     -5.167330      6.261192
  N      -4.366845     -2.256168      5.089900
  N      -4.513081     -1.097309      5.771674
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.038798005149
  N      -2.592337     -3.592688      2.622173
  C      -1.618590     -4.617240      2.304506
  C      -1.900420     -5.941912      3.036958
  N      -3.324979     -6.087664      3.393438
  C      -4.129633     -6.341374      2.179350
  C      -5.589304     -5.993971      2.410728
  N      -5.755794     -4.602447      2.853791
  Mo     -4.097601     -4.083182      4.065518
  N      -3.725321     -5.095358      5.841866
  C      -3.936027     -6.526611      5.780942
  C      -3.524240     -7.147639      4.410501
  H      -5.006485     -6.727763      5.944977
  H      -3.408905     -7.044614      6.592541
  H      -4.313118     -7.828400      4.070604
  H      -2.606546     -7.740962      4.511849
  H      -6.132251     -6.186040      1.468073
  H      -5.981607     -6.707272      3.160558
  H      -3.733616     -5.687180      1.400326
  H      -4.039152     -7.388544      1.846583
  H      -0.594470     -4.293301      2.584767
  H      -1.595271     -4.801485      1.221281
  H      -1.323438     -5.948252      3.964636
  H      -1.563689     -6.790473      2.419883
  C      -1.000731      2.767667      2.101376
  C      -2.396489      2.889829      1.487169
  C      -3.509765      2.649776      2.497498
  O      -3.499457      1.287060      3.017466
  C      -4.114469      0.346191      2.264863
  O      -4.705241      0.584783      1.213918
  N      -4.123209     -0.870938      2.909398
  C      -4.252765     -2.058145      2.092039
  C      -2.941217     -2.659981      1.526502
  C      -3.287853     -3.316815      0.144039
  C      -2.138940     -3.331827     -0.869376
  C      -1.752042     -1.897909     -1.264772
  C      -1.940287     -0.930335     -0.080798
  C      -1.789754     -1.650712      1.263696
  C      -8.850418     -2.072788     11.501936
  C      -9.009342     -2.528417     10.049258
  C      -7.712946     -3.122368      9.522171
  O      -7.956933     -3.671173      8.195955
  C      -6.966744     -3.648615      7.288744
  O      -5.839292     -3.210619      7.471819
  N      -7.426628     -4.152651      6.096570
  C      -6.643118     -4.743935      5.033082
  C      -7.027185     -4.375576      3.584218
  C      -8.236845     -5.206290      3.096886
  C      -8.810313     -4.637611      1.798194
  C      -9.502166     -3.287731      2.065768
  C      -8.915878     -2.613782      3.317404
  C      -7.408561     -2.866538      3.462081
  C      -2.549416      3.486328      7.032571
  C      -3.293480      2.224414      6.593925
  C      -2.321693      1.137844      6.162410
  O      -3.071937     -0.063747      5.789690
  C      -2.186886     -1.100100      5.354172
  O      -1.254210     -0.865783      4.565332
  N      -2.563532     -2.241086      5.905291
  C      -2.017420     -3.488472      5.532908
  C      -2.449425     -4.640864      6.475042
  C      -2.714122     -4.168557      7.928519
  C      -1.407888     -3.953664      8.696644
  C      -0.687398     -5.289429      8.962446
  C      -1.104284     -6.339412      7.924544
  C      -1.295267     -5.698237      6.545009
  H      -0.845450      3.542280      2.860102
  H      -0.233765      2.880012      1.329182
  H      -0.871372      1.788252      2.580445
  H      -2.520138      2.177067      0.662144
  H      -2.542084      3.900786      1.084078
  H      -4.497237      2.828078      2.055235
  H      -3.377618      3.259473      3.399466
  H      -3.312177     -1.027766      3.501860
  H      -4.998520     -1.857166      1.309352
  H      -4.547324     -2.952622      2.678174
  H      -3.690301     -4.324877      0.300393
  H      -4.108973     -2.735883     -0.296850
  H      -2.457068     -3.895181     -1.755057
  H      -1.268466     -3.849470     -0.449566
  H      -0.705880     -1.884990     -1.592702
  H      -2.368610     -1.560121     -2.106149
  H      -2.936132     -0.467830     -0.108895
  H      -1.207969     -0.116699     -0.137597
  H      -0.841627     -2.207422      1.280420
  H      -1.717090     -0.931228      2.090627
  H      -8.066277     -1.313608     11.589523
  H      -8.592079     -2.918699     12.146785
  H      -9.790820     -1.641904     11.856969
  H      -9.299679     -1.683431      9.412150
  H      -9.794209     -3.291746      9.978900
  H      -7.376191     -3.956858     10.153097
  H      -6.903405     -2.384362      9.445124
  H      -8.381059     -4.489724      6.182240
  H      -6.697341     -5.839437      5.141836
  H      -5.594288     -4.384069      5.097657
  H      -7.967202     -6.258992      2.966336
  H      -9.004455     -5.174091      3.881963
  H      -9.517079     -5.350669      1.359273
  H      -7.982086     -4.507538      1.088344
  H      -9.371320     -2.628622      1.199367
  H     -10.579321     -3.433543      2.210018
  H      -9.419061     -2.974407      4.224226
  H      -9.081328     -1.529682      3.278532
  H      -7.057916     -2.309593      4.340229
  H      -6.894150     -2.450381      2.583187
  H      -3.269583      4.257444      7.321162
  H      -1.930874      3.874185      6.216670
  H      -1.902734      3.273059      7.889739
  H      -3.908669      1.831828      7.414695
  H      -3.964087      2.436643      5.749042
  H      -1.634273      0.861677      6.976975
  H      -1.727982      1.445933      5.291349
  H      -3.620345     -2.483111      5.647174
  H      -0.923173     -3.417247      5.383641
  H      -2.424181     -3.888522      4.549080
  H      -3.303079     -3.245090      7.908181
  H      -3.335752     -4.923849      8.428542
  H      -0.779273     -3.276500      8.098482
  H      -1.619647     -3.434921      9.638812
  H      -0.935899     -5.654854      9.965750
  H       0.397777     -5.135262      8.925574
  H      -2.038498     -6.823067      8.235943
  H      -0.340035     -7.122686      7.851214
  H      -1.450758     -6.491592      5.807955
  H      -0.356404     -5.196376      6.270730
  N      -4.393451     -2.248911      5.094898
  N      -4.562659     -1.141327      5.736738
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.108307876517
  N      -2.598785     -3.588713      2.628275
  C      -1.623758     -4.611424      2.303361
  C      -1.901658     -5.935752      3.031818
  N      -3.326924     -6.081341      3.390234
  C      -4.135931     -6.335271      2.176656
  C      -5.592337     -5.990614      2.419091
  N      -5.751372     -4.600079      2.869934
  Mo     -4.093529     -4.076235      4.076030
  N      -3.708867     -5.097133      5.846556
  C      -3.930345     -6.528080      5.779494
  C      -3.526387     -7.144881      4.407121
  H      -5.001251     -6.725454      5.947580
  H      -3.402558     -7.052049      6.588040
  H      -4.318315     -7.822151      4.064565
  H      -2.608284     -7.740655      4.500367
  H      -6.141937     -6.178119      1.478371
  H      -5.982379     -6.710008      3.165739
  H      -3.741814     -5.680762      1.395635
  H      -4.043184     -7.383155      1.843449
  H      -0.598409     -4.287692      2.578047
  H      -1.607162     -4.791837      1.218938
  H      -1.324418     -5.946472      3.959983
  H      -1.567220     -6.785409      2.413512
  C      -1.004772      2.787613      2.072027
  C      -2.396047      2.902264      1.445022
  C      -3.516492      2.673228      2.448958
  O      -3.504150      1.317585      2.980663
  C      -4.117111      0.369495      2.232121
  O      -4.708888      0.596003      1.179694
  N      -4.117305     -0.840694      2.891473
  C      -4.250588     -2.038631      2.090778
  C      -2.941370     -2.652273      1.528960
  C      -3.287971     -3.311859      0.148016
  C      -2.136102     -3.335377     -0.862089
  C      -1.737098     -1.903853     -1.257764
  C      -1.922525     -0.932459     -0.075201
  C      -1.782000     -1.652751      1.271112
  C      -8.847190     -2.087913     11.526821
  C      -9.018287     -2.541983     10.074781
  C      -7.730531     -3.143039      9.537746
  O      -7.987801     -3.686227      8.214178
  C      -6.984992     -3.658657      7.308632
  O      -5.860578     -3.225973      7.509955
  N      -7.442004     -4.154397      6.111812
  C      -6.650420     -4.738640      5.048826
  C      -7.024487     -4.363854      3.599170
  C      -8.235929     -5.182754      3.101083
  C      -8.796925     -4.600866      1.802468
  C      -9.476284     -3.243816      2.074188
  C      -8.890507     -2.580645      3.332944
  C      -7.386899     -2.849889      3.482510
  C      -2.627331      3.486897      6.982869
  C      -3.338306      2.208327      6.536766
  C      -2.338308      1.131160      6.154405
  O      -3.066434     -0.081786      5.773261
  C      -2.153450     -1.108584      5.379242
  O      -1.209045     -0.872820      4.611833
  N      -2.535764     -2.250595      5.934280
  C      -1.988531     -3.497913      5.555607
  C      -2.429179     -4.655668      6.487766
  C      -2.697716     -4.194996      7.942287
  C      -1.392651     -3.993728      8.716769
  C      -0.679870     -5.336696      8.972741
  C      -1.098672     -6.375945      7.923392
  C      -1.281908     -5.721951      6.548927
  H      -0.854981      3.572008      2.824373
  H      -0.228390      2.891025      1.305690
  H      -0.878232      1.814480      2.565387
  H      -2.513080      2.179711      0.626349
  H      -2.539005      3.908712      1.025968
  H      -4.501934      2.847582      1.999104
  H      -3.390539      3.294388      3.345012
  H      -3.306382     -0.972561      3.491589
  H      -4.995348     -1.843659      1.308091
  H      -4.551380     -2.931365      2.675908
  H      -3.697098     -4.317596      0.304768
  H      -4.105545     -2.727652     -0.297115
  H      -2.454109     -3.899619     -1.748947
  H      -1.269009     -3.859544     -0.440546
  H      -0.688596     -1.898891     -1.583489
  H      -2.347412     -1.563272     -2.104459
  H      -2.915100     -0.462264     -0.109782
  H      -1.184491     -0.122504     -0.132666
  H      -0.837267     -2.217016      1.290930
  H      -1.706757     -0.934767      2.098919
  H      -8.056883     -1.332395     11.610706
  H      -8.588394     -2.936069     12.171561
  H      -9.782538     -1.650469     11.892057
  H      -9.308086     -1.693430      9.440192
  H      -9.811345     -3.299175     10.008297
  H      -7.393514     -3.980324     10.166761
  H      -6.917331     -2.408846      9.458126
  H      -8.396821     -4.495541      6.188293
  H      -6.697549     -5.835124      5.151785
  H      -5.603530     -4.378553      5.125297
  H      -7.973818     -6.238361      2.967794
  H      -9.009318     -5.149540      3.882472
  H      -9.508420     -5.305042      1.353310
  H      -7.963380     -4.475531      1.096461
  H      -9.334182     -2.581028      1.210565
  H     -10.557615     -3.379056      2.208886
  H      -9.404049     -2.941010      4.235554
  H      -9.047467     -1.494129      3.299282
  H      -7.028495     -2.301795      4.363497
  H      -6.864548     -2.439063      2.606639
  H      -3.365917      4.255198      7.236433
  H      -1.984926      3.873680      6.182581
  H      -2.005625      3.296382      7.865738
  H      -3.977626      1.819720      7.342117
  H      -3.983640      2.401135      5.667140
  H      -1.674560      0.874596      6.995719
  H      -1.719511      1.437157      5.299315
  H      -3.593723     -2.496872      5.682935
  H      -0.895932     -3.434703      5.403861
  H      -2.395127     -3.887281      4.566668
  H      -3.283043     -3.269253      7.926850
  H      -3.325184     -4.952882      8.433413
  H      -0.755770     -3.315144      8.127947
  H      -1.603135     -3.481004      9.663913
  H      -0.933274     -5.710403      9.973420
  H       0.408031     -5.189874      8.942363
  H      -2.037591     -6.857042      8.229146
  H      -0.340044     -7.166279      7.847095
  H      -1.439025     -6.508099      5.803102
  H      -0.338372     -5.223742      6.280609
  N      -4.420697     -2.243095      5.096506
  N      -4.613111     -1.190759      5.692909
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.162738093210
  N      -2.605933     -3.586216      2.633118
  C      -1.629857     -4.606920      2.299878
  C      -1.903612     -5.931008      3.024363
  N      -3.329140     -6.076328      3.385099
  C      -4.143619     -6.330107      2.173285
  C      -5.596830     -5.988252      2.429316
  N      -5.747829     -4.599500      2.888964
  Mo     -4.088832     -4.071931      4.086861
  N      -3.690944     -5.101909      5.850889
  C      -3.923563     -6.531957      5.776642
  C      -3.528008     -7.143712      4.401771
  H      -4.994916     -6.725427      5.948533
  H      -3.395512     -7.062965      6.581513
  H      -4.322783     -7.817480      4.056736
  H      -2.609386     -7.741466      4.485956
  H      -6.154750     -6.170217      1.491558
  H      -5.983741     -6.714273      3.172545
  H      -3.752405     -5.675378      1.390049
  H      -4.048711     -7.378484      1.839480
  H      -0.602839     -4.283664      2.568007
  H      -1.620908     -4.783840      1.214518
  H      -1.326097     -5.946907      3.952923
  H      -1.571899     -6.781786      2.404853
  C      -1.005195      2.807928      2.043510
  C      -2.391465      2.913984      1.403452
  C      -3.519553      2.696834      2.400747
  O      -3.505949      1.348680      2.946307
  C      -4.118001      0.393253      2.202778
  O      -4.710430      0.608083      1.149583
  N      -4.109006     -0.810540      2.875291
  C      -4.247350     -2.018160      2.089788
  C      -2.941012     -2.644326      1.531162
  C      -3.288414     -3.303848      0.150668
  C      -2.133998     -3.335383     -0.856608
  C      -1.721040     -1.906339     -1.249881
  C      -1.902354     -0.933033     -0.067337
  C      -1.772990     -1.655196      1.279619
  C      -8.844388     -2.104410     11.551059
  C      -9.027853     -2.558850     10.100618
  C      -7.748098     -3.165596      9.553275
  O      -8.018260     -3.704944      8.232629
  C      -7.005253     -3.673103      7.327398
  O      -5.882844     -3.244279      7.543166
  N      -7.460585     -4.161058      6.127964
  C      -6.659537     -4.737267      5.066142
  C      -7.022963     -4.354337      3.616389
  C      -8.235911     -5.160994      3.106024
  C      -8.783951     -4.564991      1.808121
  C      -9.451067     -3.201647      2.085023
  C      -8.867121     -2.550549      3.351631
  C      -7.367618     -2.835756      3.506625
  C      -2.701537      3.494323      6.924194
  C      -3.379268      2.198700      6.475168
  C      -2.353742      1.130640      6.143519
  O      -3.059835     -0.092635      5.757226
  C      -2.125806     -1.112502      5.405659
  O      -1.167267     -0.880442      4.662295
  N      -2.514430     -2.258401      5.964086
  C      -1.960588     -3.507911      5.580075
  C      -2.409488     -4.672138      6.501136
  C      -2.684111     -4.224608      7.956870
  C      -1.381583     -4.035206      8.739014
  C      -0.674381     -5.384035      8.984207
  C      -1.091983     -6.412247      7.922306
  C      -1.267481     -5.745002      6.553414
  H      -0.861124      3.602627      2.788232
  H      -0.219434      2.901695      1.283706
  H      -0.881503      1.841936      2.552108
  H      -2.501513      2.180946      0.592143
  H      -2.531367      3.914814      0.967160
  H      -4.502521      2.866920      1.942714
  H      -3.400169      3.331119      3.289250
  H      -3.298906     -0.916358      3.482936
  H      -4.991310     -1.827261      1.307100
  H      -4.556856     -2.909254      2.672664
  H      -3.705514     -4.306772      0.306270
  H      -4.101721     -2.714812     -0.297684
  H      -2.452398     -3.898316     -1.745537
  H      -1.270987     -3.867802     -0.434874
  H      -0.670626     -1.910142     -1.573553
  H      -2.324446     -1.560816     -2.101026
  H      -2.890898     -0.454011     -0.108204
  H      -1.157842     -0.127707     -0.124345
  H      -0.832481     -2.227811      1.301819
  H      -1.694465     -0.939730      2.109204
  H      -8.049353     -1.351408     11.629756
  H      -8.583220     -2.953235     12.196397
  H      -9.774593     -1.661653     11.926727
  H      -9.318934     -1.708070      9.467923
  H      -9.827845     -3.310820     10.039556
  H      -7.409136     -4.004135     10.181273
  H      -6.932649     -2.433947      9.470522
  H      -8.415114     -4.506628      6.195677
  H      -6.698839     -5.834777      5.162295
  H      -5.614556     -4.376769      5.156538
  H      -7.980818     -6.218951      2.969370
  H      -9.015667     -5.128071      3.882859
  H      -9.499549     -5.259391      1.347570
  H      -7.945027     -4.443559      1.106566
  H      -9.297545     -2.534603      1.225164
  H     -10.536131     -3.326564      2.209297
  H      -9.391495     -2.911674      4.248908
  H      -9.016396     -1.461977      3.324237
  H      -7.002580     -2.297270      4.390897
  H      -6.837146     -2.429154      2.634436
  H      -3.456646      4.259515      7.141470
  H      -2.036713      3.879073      6.139333
  H      -2.105236      3.328543      7.831017
  H      -4.041569      1.815350      7.265413
  H      -3.999206      2.370230      5.582533
  H      -1.714558      0.895310      7.010651
  H      -1.710469      1.433943      5.304953
  H      -3.566914     -2.508146      5.717464
  H      -0.869445     -3.448900      5.428937
  H      -2.363105     -3.886376      4.585530
  H      -3.267836     -3.297834      7.947074
  H      -3.316055     -4.986535      8.437711
  H      -0.737038     -3.353763      8.160986
  H      -1.592346     -3.530056      9.691280
  H      -0.932731     -5.767355      9.981304
  H       0.415610     -5.242570      8.961455
  H      -2.034684     -6.892717      8.221157
  H      -0.337729     -7.207954      7.843200
  H      -1.424139     -6.523246      5.798104
  H      -0.320013     -5.248871      6.292203
  N      -4.451022     -2.240030      5.095195
  N      -4.668644     -1.230980      5.650031
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.205643063450
  N      -2.615431     -3.585187      2.636429
  C      -1.637759     -4.603166      2.294417
  C      -1.906167     -5.927098      3.015565
  N      -3.331577     -6.072739      3.378755
  C      -4.152269     -6.326928      2.169778
  C      -5.602329     -5.988670      2.441575
  N      -5.745161     -4.602473      2.910787
  Mo     -4.084277     -4.070428      4.097631
  N      -3.671452     -5.108393      5.854423
  C      -3.915429     -6.536996      5.773188
  C      -3.528510     -7.143734      4.395732
  H      -4.987163     -6.726525      5.948852
  H      -3.387342     -7.075293      6.574141
  H      -4.325556     -7.814680      4.048909
  H      -2.608966     -7.742450      4.470518
  H      -6.170075     -6.164636      1.507873
  H      -5.984968     -6.721672      3.181354
  H      -3.765262     -5.672041      1.383907
  H      -4.054654     -7.375595      1.835552
  H      -0.608990     -4.279677      2.554904
  H      -1.637128     -4.777430      1.208444
  H      -1.328501     -5.948179      3.944536
  H      -1.576854     -6.779010      2.395226
  C      -1.011189      2.833170      2.014401
  C      -2.391434      2.926538      1.359574
  C      -3.528335      2.720992      2.348862
  O      -3.512594      1.381395      2.911511
  C      -4.122675      0.416922      2.174372
  O      -4.715302      0.618866      1.120278
  N      -4.102157     -0.780464      2.859328
  C      -4.245051     -1.996752      2.088160
  C      -2.941702     -2.635966      1.533047
  C      -3.289658     -3.292680      0.151754
  C      -2.132462     -3.331076     -0.852423
  C      -1.703896     -1.904386     -1.239989
  C      -1.880702     -0.931391     -0.055867
  C      -1.764300     -1.657755      1.290321
  C      -8.850432     -2.126810     11.573481
  C      -9.044430     -2.582875     10.125114
  C      -7.771128     -3.193352      9.568603
  O      -8.052034     -3.729963      8.250613
  C      -7.030456     -3.694166      7.345269
  O      -5.909416     -3.268418      7.572993
  N      -7.484268     -4.174802      6.144346
  C      -6.671444     -4.741212      5.084795
  C      -7.023016     -4.348912      3.635187
  C      -8.236368     -5.143779      3.110559
  C      -8.770664     -4.533622      1.813489
  C      -9.426918     -3.165193      2.095700
  C      -8.847258     -2.526682      3.370994
  C      -7.352147     -2.826307      3.532915
  C      -2.742793      3.510410      6.859274
  C      -3.395557      2.200825      6.413883
  C      -2.353301      1.136241      6.131461
  O      -3.044768     -0.093147      5.745198
  C      -2.100882     -1.112816      5.434912
  O      -1.125757     -0.891403      4.717109
  N      -2.498019     -2.264181      5.995803
  C      -1.933573     -3.516854      5.606677
  C      -2.390585     -4.688531      6.515149
  C      -2.674431     -4.255259      7.971832
  C      -1.376196     -4.075666      8.763443
  C      -0.672404     -5.428946      8.997776
  C      -1.085190     -6.446257      7.922476
  C      -1.252343     -5.765757      6.559362
  H      -0.875192      3.639509      2.749750
  H      -0.215478      2.917420      1.262510
  H      -0.889222      1.875785      2.539948
  H      -2.491962      2.181505      0.557163
  H      -2.529134      3.920008      0.903881
  H      -4.508139      2.884377      1.880860
  H      -3.417926      3.370935      3.227714
  H      -3.294674     -0.858079      3.475904
  H      -4.987996     -1.808861      1.304934
  H      -4.565536     -2.886239      2.667715
  H      -3.715640     -4.292559      0.304311
  H      -4.097916     -2.697559     -0.299181
  H      -2.451024     -3.890429     -1.744638
  H      -1.274355     -3.873275     -0.431545
  H      -0.651805     -1.917412     -1.561187
  H      -2.299361     -1.551680     -2.094940
  H      -2.864495     -0.442539     -0.103176
  H      -1.129026     -0.131536     -0.110495
  H      -0.828763     -2.239397      1.314457
  H      -1.682422     -0.946301      2.123029
  H      -8.052356     -1.374998     11.646967
  H      -8.585618     -2.975035     12.220037
  H      -9.776089     -1.680349     11.958739
  H      -9.337998     -1.730976      9.493681
  H      -9.849819     -3.330800     10.069556
  H      -7.429138     -4.031884     10.196428
  H      -6.954880     -2.462723      9.483494
  H      -8.437743     -4.525787      6.203011
  H      -6.701341     -5.839780      5.173216
  H      -5.628585     -4.379452      5.191703
  H      -7.987054     -6.203473      2.970483
  H      -9.023446     -5.112519      3.881550
  H      -9.488977     -5.218031      1.340277
  H      -7.925959     -4.414944      1.117413
  H      -9.261761     -2.493512      1.240436
  H     -10.515273     -3.280719      2.208151
  H      -9.383207     -2.889593      4.261644
  H      -8.990264     -1.436498      3.350467
  H      -6.982513     -2.297557      4.420879
  H      -6.813094     -2.422710      2.665249
  H      -3.508031      4.276117      7.041421
  H      -2.057209      3.888544      6.087481
  H      -2.170133      3.368186      7.786437
  H      -4.079351      1.827571      7.191461
  H      -3.992078      2.352164      5.501790
  H      -1.738437      0.920614      7.021748
  H      -1.686795      1.432956      5.308201
  H      -3.540650     -2.516287      5.750944
  H      -0.843583     -3.458539      5.459589
  H      -2.328260     -3.884470      4.605742
  H      -3.258752     -3.328793      7.967519
  H      -3.309623     -5.022641      8.440954
  H      -0.724495     -3.390061      8.197706
  H      -1.589343     -3.579324      9.720663
  H      -0.936128     -5.822857      9.990361
  H       0.419087     -5.290803      8.984187
  H      -2.030897     -6.927959      8.212870
  H      -0.333897     -7.245665      7.841363
  H      -1.406241     -6.535634      5.794005
  H      -0.301558     -5.270278      6.306627
  N      -4.484053     -2.240026      5.090967
  N      -4.730318     -1.245919      5.617559
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.240703825662
  N      -2.626930     -3.585972      2.637275
  C      -1.647616     -4.601034      2.286878
  C      -1.909707     -5.924623      3.006172
  N      -3.334538     -6.070324      3.372223
  C      -4.162327     -6.325377      2.167360
  C      -5.608969     -5.990156      2.456402
  N      -5.742871     -4.606820      2.934890
  Mo     -4.079131     -4.070408      4.107033
  N      -3.650396     -5.113708      5.856045
  C      -3.906289     -6.540296      5.770050
  C      -3.528482     -7.143750      4.390489
  H      -4.978327     -6.725066      5.949963
  H      -3.378306     -7.085188      6.567300
  H      -4.327545     -7.812668      4.043645
  H      -2.607998     -7.742780      4.456536
  H      -6.187894     -6.159935      1.527992
  H      -5.986608     -6.729206      3.193533
  H      -3.780651     -5.670731      1.378191
  H      -4.062597     -7.374220      1.833147
  H      -0.617157     -4.276462      2.538761
  H      -1.655660     -4.773996      1.200680
  H      -1.331595     -5.950192      3.935277
  H      -1.582647     -6.777716      2.385422
  C      -1.024327      2.863705      1.988397
  C      -2.397753      2.942055      1.318091
  C      -3.544245      2.744974      2.297862
  O      -3.525474      1.413736      2.877465
  C      -4.131375      0.439145      2.146604
  O      -4.723609      0.628274      1.090935
  N      -4.097596     -0.752137      2.842340
  C      -4.243206     -1.975279      2.084499
  C      -2.942887     -2.627811      1.534018
  C      -3.290279     -3.279606      0.150902
  C      -2.129688     -3.323385     -0.849372
  C      -1.684912     -1.898792     -1.228335
  C      -1.857672     -0.928092     -0.041313
  C      -1.755740     -1.660640      1.302673
  C      -8.867479     -2.149174     11.593130
  C      -9.067909     -2.607696     10.146799
  C      -7.798623     -3.220461      9.584555
  O      -8.086093     -3.755275      8.268394
  C      -7.057588     -3.717138      7.363033
  O      -5.937281     -3.294939      7.599942
  N      -7.509952     -4.191364      6.161041
  C      -6.684210     -4.747114      5.104712
  C      -7.023742     -4.345302      3.655297
  C      -8.236405     -5.130197      3.116091
  C      -8.757507     -4.508004      1.819492
  C      -9.405647     -3.136115      2.105868
  C      -8.832424     -2.508989      3.389656
  C      -7.341451     -2.819742      3.559665
  C      -2.760790      3.525138      6.794152
  C      -3.392977      2.203525      6.355335
  C      -2.338388      1.140819      6.118205
  O      -3.017365     -0.093518      5.733678
  C      -2.071570     -1.114604      5.462107
  O      -1.077180     -0.908592      4.771218
  N      -2.480875     -2.269397      6.025201
  C      -1.905691     -3.524470      5.632152
  C      -2.371608     -4.702863      6.527496
  C      -2.665795     -4.283036      7.984815
  C      -1.372574     -4.112543      8.786252
  C      -0.672037     -5.469766      9.010634
  C      -1.079197     -6.476775      7.922715
  C      -1.237371     -5.784090      6.565005
  H      -0.898513      3.680748      2.714837
  H      -0.218764      2.940982      1.245425
  H      -0.902798      1.914620      2.529294
  H      -2.486441      2.185802      0.524234
  H      -2.534326      3.927759      0.844134
  H      -4.520207      2.899932      1.818689
  H      -3.445198      3.410281      3.166958
  H      -3.295923     -0.801943      3.469928
  H      -4.984265     -1.789607      1.299470
  H      -4.576261     -2.862599      2.660430
  H      -3.725425     -4.276494      0.298849
  H      -4.092770     -2.677654     -0.302238
  H      -2.447721     -3.877294     -1.745877
  H      -1.277204     -3.876008     -0.429583
  H      -0.631338     -1.920885     -1.546296
  H      -2.271686     -1.537275     -2.086365
  H      -2.836278     -0.429034     -0.095019
  H      -1.098503     -0.134305     -0.091258
  H      -0.825594     -2.251397      1.328450
  H      -1.671191     -0.954578      2.139743
  H      -8.067814     -1.397664     11.662849
  H      -8.599428     -2.995886     12.241631
  H      -9.789861     -1.700300     11.985169
  H      -9.363641     -1.755657      9.515564
  H      -9.877090     -3.352697     10.095305
  H      -7.454083     -4.058082     10.213261
  H      -6.982469     -2.489773      9.498941
  H      -8.461963     -4.547900      6.210971
  H      -6.704433     -5.846675      5.185184
  H      -5.643512     -4.383780      5.229318
  H      -7.991159     -6.191015      2.973525
  H      -9.030959     -5.101171      3.880517
  H      -9.476754     -5.183622      1.333940
  H      -7.907093     -4.390830      1.129415
  H      -9.229786     -2.460153      1.255315
  H     -10.496579     -3.244262      2.206263
  H      -9.379569     -2.874282      4.273149
  H      -8.971223     -1.417769      3.375497
  H      -6.969978     -2.299423      4.451163
  H      -6.794150     -2.417667      2.696907
  H      -3.532984      4.291738      6.943998
  H      -2.057076      3.895741      6.033901
  H      -2.209502      3.404910      7.738091
  H      -4.095715      1.841066      7.121682
  H      -3.968373      2.335762      5.426915
  H      -1.746750      0.943660      7.028693
  H      -1.650763      1.430884      5.309629
  H      -3.510121     -2.521690      5.780595
  H      -0.816335     -3.464301      5.492755
  H      -2.290465     -3.881463      4.624768
  H      -3.251303     -3.357241      7.985215
  H      -3.303831     -5.055680      8.442205
  H      -0.714062     -3.423071      8.232714
  H      -1.588795     -3.624907      9.747785
  H      -0.941364     -5.873617      9.998386
  H       0.420494     -5.334549      9.006360
  H      -2.027647     -6.959674      8.204261
  H      -0.330548     -7.279227      7.840433
  H      -1.388386     -6.545682      5.790056
  H      -0.283337     -5.289684      6.320924
  N      -4.513237     -2.242762      5.082108
  N      -4.784201     -1.250284      5.588389
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.270029474054
  N      -2.639694     -3.588478      2.635326
  C      -1.658983     -4.600712      2.277172
  C      -1.914137     -5.923801      2.996136
  N      -3.337954     -6.069142      3.365575
  C      -4.173833     -6.324999      2.166115
  C      -5.616646     -5.991760      2.473696
  N      -5.740837     -4.611358      2.961087
  Mo     -4.072889     -4.071400      4.114408
  N      -3.627841     -5.117522      5.855061
  C      -3.896462     -6.541646      5.766975
  C      -3.528252     -7.143850      4.385814
  H      -4.968812     -6.720402      5.951609
  H      -3.368908     -7.092451      6.560847
  H      -4.329295     -7.811431      4.040828
  H      -2.607058     -7.742941      4.444162
  H      -6.207966     -6.155123      1.551811
  H      -5.988560     -6.735591      3.209302
  H      -3.798684     -5.670779      1.373093
  H      -4.073234     -7.373898      1.831986
  H      -0.626942     -4.274393      2.519759
  H      -1.675845     -4.773746      1.191094
  H      -1.335082     -5.952944      3.924941
  H      -1.589171     -6.777964      2.375181
  C      -1.043214      2.896719      1.970435
  C      -2.408566      2.960392      1.283281
  C      -3.565950      2.768502      2.251259
  O      -3.544479      1.444737      2.845735
  C      -4.143531      0.459733      2.120026
  O      -4.733938      0.636872      1.061715
  N      -4.095613     -0.726064      2.824112
  C      -4.241478     -1.954379      2.078166
  C      -2.943879     -2.619982      1.533926
  C      -3.288702     -3.265250      0.147906
  C      -2.123772     -3.312179     -0.847312
  C      -1.663698     -1.889069     -1.215056
  C      -1.834072     -0.922542     -0.024022
  C      -1.747429     -1.662866      1.316464
  C      -8.892711     -2.163698     11.608468
  C      -9.095679     -2.627047     10.164512
  C      -7.827922     -3.241145      9.600552
  O      -8.117946     -3.776597      8.286116
  C      -7.084509     -3.738509      7.380864
  O      -5.964385     -3.319575      7.623494
  N      -7.535584     -4.208490      6.178314
  C      -6.696596     -4.753443      5.126023
  C      -7.024743     -4.342440      3.676945
  C      -8.236282     -5.119453      3.124298
  C      -8.745597     -4.488097      1.827649
  C      -9.388167     -3.114017      2.116530
  C      -8.822407     -2.496405      3.407901
  C      -7.335037     -2.815025      3.586490
  C      -2.770619      3.533657      6.730035
  C      -3.381743      2.200092      6.298731
  C      -2.314811      1.141545      6.103179
  O      -2.978560     -0.099296      5.720363
  C      -2.034854     -1.120124      5.485153
  O      -1.018882     -0.931455      4.823713
  N      -2.459748     -2.275676      6.049958
  C      -1.875286     -3.532127      5.654600
  C      -2.351694     -4.715830      6.536832
  C      -2.655810     -4.307844      7.994727
  C      -1.367597     -4.146816      8.805551
  C      -0.671360     -5.508071      9.021060
  C      -1.073815     -6.505398      7.921955
  C      -1.222559     -5.801846      6.569080
  H      -0.929180      3.722286      2.689786
  H      -0.227559      2.969818      1.237666
  H      -0.922339      1.954409      2.523568
  H      -2.483565      2.194896      0.496532
  H      -2.543809      3.939024      0.793836
  H      -4.537014      2.914568      1.759449
  H      -3.480518      3.447118      3.111835
  H      -3.303490     -0.750227      3.465203
  H      -4.979142     -1.770329      1.289555
  H      -4.588241     -2.838644      2.650704
  H      -3.732340     -4.259602      0.289826
  H      -4.085135     -2.656477     -0.307313
  H      -2.439978     -3.859225     -1.749044
  H      -1.277219     -3.874841     -0.428292
  H      -0.608706     -1.919029     -1.528787
  H      -2.241461     -1.517885     -2.075466
  H      -2.807594     -0.413931     -0.083996
  H      -1.067850     -0.134693     -0.066873
  H      -0.822409     -2.261782      1.343839
  H      -1.661932     -0.963118      2.158799
  H      -8.092904     -1.411443     11.674931
  H      -8.621793     -3.007400     12.260433
  H      -9.813325     -1.713361     12.003880
  H      -9.393402     -1.776602      9.531454
  H      -9.906814     -3.370653     10.116532
  H      -7.481179     -4.076373     10.231872
  H      -7.012728     -2.509390      9.515011
  H      -8.485871     -4.570433      6.220606
  H      -6.707874     -5.853890      5.198565
  H      -5.658072     -4.388690      5.268493
  H      -7.993865     -6.180971      2.980522
  H      -9.037741     -5.092350      3.882167
  H      -9.464457     -5.156608      1.331199
  H      -7.889954     -4.371632      1.143470
  H      -9.203010     -2.434573      1.270268
  H     -10.480957     -3.216716      2.205706
  H      -9.379653     -2.864164      4.284407
  H      -8.958649     -1.404607      3.399053
  H      -6.964120     -2.301154      4.481123
  H      -6.780253     -2.413222      2.728591
  H      -3.550036      4.298597      6.850134
  H      -2.051765      3.898687      5.980578
  H      -2.239019      3.435070      7.688156
  H      -4.100457      1.845947      7.054426
  H      -3.937650      2.313031      5.356116
  H      -1.745241      0.962637      7.031448
  H      -1.608479      1.427645      5.309124
  H      -3.472728     -2.525656      5.805179
  H      -0.785889     -3.468671      5.526575
  H      -2.249387     -3.878267      4.641019
  H      -3.241935     -3.382375      7.999193
  H      -3.296962     -5.084632      8.441096
  H      -0.702426     -3.454551      8.263311
  H      -1.586675     -3.667195      9.770727
  H      -0.946360     -5.920541     10.004038
  H       0.421908     -5.376310      9.025373
  H      -2.025040     -6.988504      8.194945
  H      -0.328066     -7.310814      7.839031
  H      -1.371763     -6.555456      5.785465
  H      -0.265032     -5.309796      6.333196
  N      -4.535734     -2.248447      5.068033
  N      -4.823838     -1.257457      5.556244
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.295048999245
  N      -2.654430     -3.592238      2.630424
  C      -1.672165     -4.601362      2.265090
  C      -1.919343     -5.923886      2.984916
  N      -3.341692     -6.069253      3.358307
  C      -4.186531     -6.326031      2.165341
  C      -5.625226     -5.994596      2.492604
  N      -5.739772     -4.617090      2.988762
  Mo     -4.066571     -4.073507      4.119374
  N      -3.604273     -5.120162      5.851162
  C      -3.885883     -6.541745      5.763419
  C      -3.527423     -7.144375      4.381023
  H      -4.958518     -6.713709      5.953106
  H      -3.358952     -7.097717      6.554282
  H      -4.330211     -7.811592      4.039537
  H      -2.605498     -7.743105      4.432676
  H      -6.229783     -6.151607      1.578286
  H      -5.990324     -6.742346      3.227734
  H      -3.819467     -5.671989      1.368072
  H      -4.085890     -7.374858      1.831019
  H      -0.638818     -4.272403      2.497916
  H      -1.697844     -4.775593      1.179381
  H      -1.338788     -5.955372      3.912976
  H      -1.595855     -6.778768      2.363757
  C      -1.061492      2.926438      1.963295
  C      -2.417396      2.977964      1.257632
  C      -3.587271      2.790144      2.211423
  O      -3.565649      1.472898      2.818620
  C      -4.157022      0.478938      2.096293
  O      -4.743594      0.646316      1.034512
  N      -4.096126     -0.702469      2.805529
  C      -4.241114     -1.934451      2.069167
  C      -2.945772     -2.612405      1.532568
  C      -3.285553     -3.250230      0.142622
  C      -2.115244     -3.297695     -0.846301
  C      -1.641938     -1.875246     -1.200838
  C      -1.812335     -0.914439     -0.005029
  C      -1.741082     -1.663573      1.331049
  C      -8.923477     -2.170392     11.619347
  C      -9.126622     -2.641495     10.178397
  C      -7.858533     -3.255994      9.615589
  O      -8.148495     -3.795034      8.303413
  C      -7.111962     -3.758615      7.398684
  O      -5.991692     -3.341764      7.644354
  N      -7.561422     -4.227141      6.196086
  C      -6.708982     -4.761116      5.148495
  C      -7.026693     -4.341608      3.699856
  C      -8.237027     -5.112654      3.135549
  C      -8.736100     -4.474750      1.838329
  C      -9.374875     -3.099150      2.128112
  C      -8.816738     -2.489180      3.425990
  C      -7.332415     -2.813259      3.613189
  C      -2.775781      3.539547      6.666910
  C      -3.365848      2.194071      6.244660
  C      -2.286620      1.141948      6.085950
  O      -2.933547     -0.106669      5.705828
  C      -1.994212     -1.126591      5.503844
  O      -0.956694     -0.954718      4.873516
  N      -2.435547     -2.281951      6.069413
  C      -1.842830     -3.539424      5.673065
  C      -2.330872     -4.727316      6.542610
  C      -2.644296     -4.329450      8.000992
  C      -1.360970     -4.177620      8.820669
  C      -0.669404     -5.542675      9.028601
  C      -1.067775     -6.531361      7.919875
  C      -1.207247     -5.818497      6.571137
  H      -0.959633      3.758527      2.677242
  H      -0.235240      2.996564      1.241980
  H      -0.943117      1.989368      2.526074
  H      -2.478191      2.205093      0.476629
  H      -2.549522      3.950611      0.755259
  H      -4.552133      2.928371      1.705426
  H      -3.516628      3.479916      3.064680
  H      -3.316768     -0.705030      3.462345
  H      -4.973725     -1.750951      1.275489
  H      -4.602710     -2.814709      2.638723
  H      -3.736116     -4.242833      0.277378
  H      -4.076205     -2.635448     -0.314824
  H      -2.427974     -3.837072     -1.754024
  H      -1.274449     -3.869245     -0.427422
  H      -0.585438     -1.911163     -1.509374
  H      -2.210772     -1.494316     -2.063123
  H      -2.781289     -0.397636     -0.071157
  H      -1.040076     -0.131805     -0.038890
  H      -0.820344     -2.268981      1.360279
  H      -1.657042     -0.970459      2.179073
  H      -8.124902     -1.416159     11.681931
  H      -8.649287     -3.009443     12.276324
  H      -9.843624     -1.719464     12.015581
  H      -9.426948     -1.794601      9.541469
  H      -9.937880     -3.385480     10.134492
  H      -7.509146     -4.087183     10.251137
  H      -7.045251     -2.522154      9.529349
  H      -8.509575     -4.594929      6.232007
  H      -6.711905     -5.862322      5.213190
  H      -5.672904     -4.394820      5.308413
  H      -7.996753     -6.174681      2.991744
  H      -9.044518     -5.086697      3.887362
  H      -9.453829     -5.137770      1.332720
  H      -7.875837     -4.358689      1.159581
  H      -9.181694     -2.417118      1.285487
  H     -10.468996     -3.197761      2.207304
  H      -9.382869     -2.859166      4.296046
  H      -8.951382     -1.397062      3.421334
  H      -6.963685     -2.304007      4.510632
  H      -6.770851     -2.410957      2.759959
  H      -3.562934      4.300421      6.760539
  H      -2.045370      3.900866      5.926440
  H      -2.261220      3.462401      7.636522
  H      -4.096866      1.845842      6.991412
  H      -3.905015      2.287529      5.290495
  H      -1.736749      0.980557      7.029128
  H      -1.564905      1.426296      5.304988
  H      -3.432159     -2.528488      5.824013
  H      -0.752894     -3.472086      5.559476
  H      -2.206288     -3.874577      4.653618
  H      -3.230598     -3.404020      8.008785
  H      -3.288754     -5.109349      8.437310
  H      -0.689555     -3.483388      8.288623
  H      -1.582864     -3.705155      9.788842
  H      -0.949869     -5.962420     10.007122
  H       0.424366     -5.414380      9.040598
  H      -2.021606     -7.014145      8.184881
  H      -0.324726     -7.339389      7.836776
  H      -1.355355     -6.564793      5.779988
  H      -0.246252     -5.329480      6.342777
  N      -4.553868     -2.256761      5.049013
  N      -4.854772     -1.263645      5.522888
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.316444143929
  N      -2.670638     -3.597117      2.622818
  C      -1.686769     -4.603017      2.250841
  C      -1.925101     -5.924866      2.972525
  N      -3.345563     -6.070581      3.350451
  C      -4.200311     -6.327950      2.164935
  C      -5.634583     -5.998177      2.512804
  N      -5.739688     -4.623543      3.017931
  Mo     -4.060161     -4.076473      4.122111
  N      -3.579672     -5.121843      5.844503
  C      -3.874538     -6.540886      5.759284
  C      -3.525899     -7.145378      4.375974
  H      -4.947429     -6.705309      5.954200
  H      -3.348421     -7.101352      6.547528
  H      -4.330192     -7.813147      4.039465
  H      -2.603195     -7.743377      4.421903
  H      -6.252884     -6.148713      1.606875
  H      -5.992000     -6.749183      3.248232
  H      -3.842809     -5.673576      1.363294
  H      -4.100586     -7.376509      1.829786
  H      -0.652392     -4.270724      2.473607
  H      -1.721229     -4.779372      1.165702
  H      -1.342393     -5.957517      3.899378
  H      -1.602559     -6.780081      2.351027
  C      -1.077931      2.955778      1.963357
  C      -2.424545      2.997004      1.240272
  C      -3.606538      2.810734      2.179547
  O      -3.585874      1.498558      2.796601
  C      -4.169822      0.497642      2.075707
  O      -4.752138      0.658257      1.010577
  N      -4.097254     -0.680891      2.786510
  C      -4.241431     -1.915337      2.057587
  C      -2.948000     -2.605166      1.530082
  C      -3.280553     -3.235044      0.135396
  C      -2.104049     -3.280999     -0.846214
  C      -1.619385     -1.858652     -1.186274
  C      -1.791656     -0.904747      0.014827
  C      -1.735753     -1.663404      1.345845
  C      -8.960365     -2.168470     11.626406
  C      -9.161470     -2.650155     10.189082
  C      -7.891338     -3.264199      9.630197
  O      -8.178704     -3.809739      8.320772
  C      -7.140209     -3.776439      7.417446
  O      -6.019732     -3.360470      7.664631
  N      -7.587089     -4.246429      6.215047
  C      -6.721249     -4.769417      5.172576
  C      -7.029538     -4.342383      3.724321
  C      -8.238499     -5.109591      3.150441
  C      -8.728977     -4.467952      1.851962
  C      -9.365744     -3.091362      2.140849
  C      -8.815245     -2.486842      3.444083
  C      -7.333318     -2.813963      3.639859
  C      -2.780276      3.542392      6.604871
  C      -3.348626      2.184771      6.193141
  C      -2.256363      1.141656      6.067169
  O      -2.884193     -0.116274      5.690890
  C      -1.949318     -1.134196      5.519436
  O      -0.891062     -0.976564      4.921797
  N      -2.407123     -2.288871      6.084257
  C      -1.807729     -3.547073      5.687663
  C      -2.308796     -4.737992      6.544840
  C      -2.630379     -4.348672      8.003677
  C      -1.351520     -4.206353      8.831411
  C      -0.665426     -5.575317      9.032703
  C      -1.061042     -6.556112      7.915777
  C      -1.191497     -5.835205      6.570603
  H      -0.987984      3.792221      2.673881
  H      -0.242111      3.025223      1.253018
  H      -0.961845      2.022258      2.532587
  H      -2.471648      2.219014      0.463243
  H      -2.553611      3.965103      0.728326
  H      -4.564844      2.941901      1.659557
  H      -3.550809      3.509213      3.026956
  H      -3.332975     -0.666873      3.460341
  H      -4.966994     -1.730864      1.257348
  H      -4.619325     -2.790301      2.624884
  H      -3.736389     -4.226681      0.262224
  H      -4.065861     -2.615211     -0.324485
  H      -2.412075     -3.812185     -1.760394
  H      -1.268807     -3.860360     -0.426828
  H      -0.561303     -1.898994     -1.488917
  H      -2.179582     -1.468026     -2.049931
  H      -2.756439     -0.380797     -0.057123
  H      -1.014145     -0.126838     -0.008650
  H      -0.818624     -2.274037      1.377126
  H      -1.654989     -0.977042      2.199624
  H      -8.164262     -1.411111     11.684437
  H      -8.682588     -3.001341     12.289872
  H      -9.881335     -1.717725     12.021017
  H      -9.464926     -1.808697      9.546300
  H      -9.971156     -3.396218     10.149847
  H      -7.539014     -4.089829     10.271508
  H      -7.080800     -2.527448      9.542433
  H      -8.532759     -4.620527      6.245709
  H      -6.716651     -5.871268      5.229640
  H      -5.687927     -4.401626      5.349056
  H      -7.999707     -6.172040      3.007890
  H      -9.051049     -5.083852      3.896903
  H      -9.444923     -5.127363      1.339127
  H      -7.864752     -4.352081      1.178038
  H      -9.165803     -2.407724      1.301020
  H     -10.460773     -3.187265      2.211353
  H      -9.388939     -2.858710      4.308440
  H      -8.949196     -1.394603      3.442320
  H      -6.968234     -2.307438      4.539701
  H      -6.765657     -2.410578      2.791077
  H      -3.576204      4.296676      6.674931
  H      -2.041635      3.901899      5.871509
  H      -2.280337      3.486790      7.583724
  H      -4.088592      1.840043      6.932717
  H      -3.873452      2.258383      5.229623
  H      -1.723811      0.997352      7.022812
  H      -1.522301      1.425972      5.297659
  H      -3.389419     -2.531431      5.837585
  H      -0.716994     -3.475989      5.591462
  H      -2.161039     -3.870654      4.662554
  H      -3.215935     -3.422694      8.014291
  H      -3.278651     -5.130465      8.430965
  H      -0.674106     -3.511075      8.308414
  H      -1.575853     -3.740210      9.802096
  H      -0.951056     -6.001062     10.007177
  H       0.428744     -5.450900      9.051211
  H      -2.017472     -7.037749      8.173581
  H      -0.320801     -7.366721      7.832581
  H      -1.339768     -6.574771      5.772935
  H      -0.226934     -5.350173      6.348863
  N      -4.567438     -2.267465      5.026003
  N      -4.876351     -1.272643      5.488154
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.334837393601
  N      -2.687329     -3.603827      2.613367
  C      -1.701816     -4.606716      2.235614
  C      -1.931143     -5.927897      2.959932
  N      -3.349606     -6.074280      3.342571
  C      -4.214893     -6.331466      2.165039
  C      -5.644472     -6.003132      2.533855
  N      -5.740247     -4.631336      3.048455
  Mo     -4.053404     -4.081038      4.122941
  N      -3.554431     -5.123794      5.835659
  C      -3.863543     -6.540227      5.754848
  C      -3.524438     -7.148027      4.371121
  H      -4.936828     -6.695930      5.954541
  H      -3.339085     -7.104771      6.541170
  H      -4.330062     -7.816988      4.040578
  H      -2.601032     -7.745207      4.412514
  H      -6.276477     -6.146837      1.636705
  H      -5.993897     -6.756972      3.269910
  H      -3.867979     -5.676058      1.359277
  H      -4.117089     -7.379544      1.828177
  H      -0.666697     -4.270763      2.448485
  H      -1.744647     -4.785915      1.151194
  H      -1.345910     -5.960733      3.885320
  H      -1.608978     -6.783115      2.337992
  C      -1.102326      2.991171      1.968527
  C      -2.439322      3.020670      1.227939
  C      -3.633305      2.831339      2.151501
  O      -3.611937      1.523224      2.776260
  C      -4.185714      0.515228      2.055401
  O      -4.763163      0.669355      0.986594
  N      -4.100701     -0.661025      2.765827
  C      -4.242114     -1.897941      2.043147
  C      -2.949330     -2.598716      1.527260
  C      -3.271308     -3.219859      0.126559
  C      -2.087013     -3.261425     -0.845810
  C      -1.593030     -1.838298     -1.169261
  C      -1.770101     -0.893056      0.037957
  C      -1.730243     -1.662623      1.362900
  C      -9.002956     -2.158888     11.629864
  C      -9.200134     -2.653377     10.196671
  C      -7.926773     -3.266769      9.644243
  O      -8.209502     -3.821014      8.337908
  C      -7.169371     -3.792416      7.437358
  O      -6.048501     -3.377028      7.685739
  N      -7.612515     -4.266139      6.235227
  C      -6.733639     -4.778349      5.198155
  C      -7.032919     -4.344446      3.750102
  C      -8.240913     -5.108667      3.168433
  C      -8.723541     -4.465195      1.868048
  C      -9.358488     -3.087356      2.154479
  C      -8.815147     -2.486826      3.462166
  C      -7.335343     -2.816333      3.666586
  C      -2.775154      3.542931      6.541099
  C      -3.324382      2.173857      6.142745
  C      -2.220441      1.139761      6.046241
  O      -2.829810     -0.127776      5.676245
  C      -1.899350     -1.144470      5.533931
  O      -0.820818     -0.999080      4.971324
  N      -2.374258     -2.297833      6.095758
  C      -1.769811     -3.556869      5.699485
  C      -2.285838     -4.749636      6.544464
  C      -2.614760     -4.367414      8.003613
  C      -1.340144     -4.235297      8.839052
  C      -0.660626     -5.608471      9.034660
  C      -1.054710     -6.581947      7.910657
  C      -1.175953     -5.854115      6.568483
  H      -1.026517      3.830386      2.677387
  H      -0.257462      3.063721      1.269284
  H      -0.986655      2.059975      2.541649
  H      -2.470863      2.239270      0.453407
  H      -2.567247      3.985214      0.709060
  H      -4.584599      2.953852      1.616894
  H      -3.594847      3.536516      2.994440
  H      -3.354353     -0.633131      3.458720
  H      -4.958020     -1.712118      1.234266
  H      -4.637457     -2.766157      2.609234
  H      -3.730303     -4.211615      0.243925
  H      -4.051729     -2.596165     -0.336366
  H      -2.388266     -3.783710     -1.767321
  H      -1.257196     -3.847475     -0.424899
  H      -0.533009     -1.881132     -1.464609
  H      -2.144364     -1.437797     -2.034096
  H      -2.731245     -0.363163     -0.039892
  H      -0.988374     -0.119029      0.027234
  H      -0.816015     -2.277241      1.396788
  H      -1.654937     -0.983627      2.222896
  H      -8.209997     -1.397815     11.682889
  H      -8.721863     -2.984466     12.301043
  H      -9.925736     -1.708584     12.020667
  H      -9.506640     -1.818806      9.546357
  H     -10.007188     -3.402569     10.162486
  H      -7.571853     -4.085834     10.292540
  H      -7.119256     -2.526897      9.554350
  H      -8.555543     -4.646649      6.261376
  H      -6.722700     -5.880750      5.247681
  H      -5.703287     -4.409509      5.390243
  H      -8.004074     -6.171728      3.028236
  H      -9.057669     -5.081538      3.910218
  H      -9.437791     -5.122028      1.349628
  H      -7.855791     -4.350159      1.198410
  H      -9.152070     -2.403119      1.316711
  H     -10.454224     -3.180644      2.217281
  H      -9.395647     -2.859768      4.321501
  H      -8.948113     -1.394471      3.462178
  H      -6.974670     -2.311344      4.568624
  H      -6.761756     -2.411886      2.822104
  H      -3.579151      4.290283      6.590103
  H      -2.030893      3.899933      5.812139
  H      -2.287006      3.508651      7.526947
  H      -4.070716      1.832823      6.877606
  H      -3.837349      2.227753      5.171894
  H      -1.702804      1.011911      7.012186
  H      -1.476363      1.423027      5.285896
  H      -3.347274     -2.535864      5.845630
  H      -0.678131     -3.483151      5.623552
  H      -2.113448     -3.867802      4.668556
  H      -3.198317     -3.440089      8.016477
  H      -3.267756     -5.149790      8.422615
  H      -0.656553     -3.539920      8.324352
  H      -1.566771     -3.774682      9.811807
  H      -0.951469     -6.039029     10.005457
  H       0.433933     -5.488610      9.058865
  H      -2.013937     -7.061460      8.161834
  H      -0.317585     -7.395368      7.827536
  H      -1.325592     -6.587484      5.765210
  H      -0.207539     -5.374223      6.352647
  N      -4.575793     -2.280901      5.000056
  N      -4.889742     -1.282114      5.453534
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.350873042035
  N      -2.704373     -3.612170      2.602720
  C      -1.717235     -4.612392      2.220060
  C      -1.937825     -5.932939      2.947312
  N      -3.354260     -6.080256      3.334766
  C      -4.230582     -6.336042      2.165444
  C      -5.655381     -6.008910      2.554842
  N      -5.742006     -4.639988      3.079506
  Mo     -4.047054     -4.087026      4.121727
  N      -3.529813     -5.125676      5.824974
  C      -3.853807     -6.539520      5.750163
  C      -3.523639     -7.152113      4.366651
  H      -4.927596     -6.685569      5.953916
  H      -3.331856     -7.107523      6.535470
  H      -4.330347     -7.822875      4.042806
  H      -2.599543     -7.748352      4.404757
  H      -6.300406     -6.145342      1.666342
  H      -5.997171     -6.765346      3.291412
  H      -3.894781     -5.678616      1.356221
  H      -4.135654     -7.383337      1.825690
  H      -0.681687     -4.272749      2.423699
  H      -1.767738     -4.794769      1.136389
  H      -1.349718     -5.965280      3.870999
  H      -1.615667     -6.787808      2.324665
  C      -1.134693      3.030808      1.982761
  C      -2.460006      3.047851      1.221564
  C      -3.667621      2.851249      2.125737
  O      -3.645146      1.546133      2.755872
  C      -4.204775      0.530805      2.032901
  O      -4.774913      0.678169      0.958995
  N      -4.107731     -0.643257      2.742310
  C      -4.243520     -1.883048      2.025356
  C      -2.949502     -2.593281      1.524580
  C      -3.256056     -3.205165      0.116471
  C      -2.061323     -3.238918     -0.843242
  C      -1.560547     -1.813881     -1.147577
  C      -1.747091     -0.879062      0.066278
  C      -1.724738     -1.660974      1.384070
  C      -9.045256     -2.144187     11.632404
  C      -9.238365     -2.652151     10.203597
  C      -7.961813     -3.265550      9.658476
  O      -8.239735     -3.829168      8.355377
  C      -7.198271     -3.806972      7.458141
  O      -6.076454     -3.393322      7.707421
  N      -7.637612     -4.285436      6.256378
  C      -6.746808     -4.787346      5.224550
  C      -7.037328     -4.347181      3.776512
  C      -8.244621     -5.108901      3.188425
  C      -8.719930     -4.464798      1.885724
  C      -9.353179     -3.085531      2.168872
  C      -8.816632     -2.488115      3.480495
  C      -7.338702     -2.819541      3.693460
  C      -2.763216      3.541439      6.471686
  C      -3.295852      2.161287      6.090360
  C      -2.181121      1.136521      6.019777
  O      -2.772934     -0.141076      5.659233
  C      -1.845759     -1.156865      5.545599
  O      -0.748074     -1.021275      5.019236
  N      -2.338088     -2.308093      6.103012
  C      -1.730344     -3.568432      5.708498
  C      -2.263281     -4.761705      6.541799
  C      -2.598657     -4.385034      8.001034
  C      -1.328016     -4.263922      8.843796
  C      -0.656423     -5.641761      9.034738
  C      -1.050439     -6.608477      7.904774
  C      -1.162149     -5.874915      6.564989
  H      -1.076579      3.871099      2.691965
  H      -0.279643      3.109968      1.296739
  H      -1.019225      2.100686      2.557641
  H      -2.472740      2.264815      0.447997
  H      -2.587261      4.009962      0.698033
  H      -4.610376      2.963948      1.574236
  H      -3.650148      3.560893      2.965769
  H      -3.383016     -0.603488      3.456966
  H      -4.946819     -1.696163      1.205572
  H      -4.657235     -2.742796      2.591177
  H      -3.715571     -4.198447      0.222332
  H      -4.031877     -2.579202     -0.350976
  H      -2.352402     -3.751919     -1.773157
  H      -1.236930     -3.830094     -0.418771
  H      -0.497876     -1.856783     -1.433090
  H      -2.102045     -1.403681     -2.014069
  H      -2.705388     -0.344938     -0.018540
  H      -0.962670     -0.107649      0.071318
  H      -0.812429     -2.277979      1.422080
  H      -1.658239     -0.989969      2.250947
  H      -8.255189     -1.379733     11.680007
  H      -8.761486     -2.962300     12.311561
  H      -9.969988     -1.693907     12.018510
  H      -9.547419     -1.824919      9.545165
  H     -10.042731     -3.404482     10.174825
  H      -7.605017     -4.078064     10.313921
  H      -7.156834     -2.523195      9.565829
  H      -8.578171     -4.671791      6.278852
  H      -6.730820     -5.890228      5.266664
  H      -5.719773     -4.418129      5.431192
  H      -8.010238     -6.172774      3.051249
  H      -9.064838     -5.079086      3.926189
  H      -9.432612     -5.119818      1.362920
  H      -7.849008     -4.350950      1.219936
  H      -9.140397     -2.401239      1.332775
  H     -10.449510     -3.176253      2.224658
  H      -9.403307     -2.861688      4.335324
  H      -8.948344     -1.395618      3.481652
  H      -6.983003     -2.315557      4.597815
  H      -6.759534     -2.413663      2.853264
  H      -3.574719      4.281630      6.502637
  H      -2.016501      3.894920      5.743514
  H      -2.282867      3.528586      7.461929
  H      -4.045469      1.824405      6.823756
  H      -3.800344      2.195026      5.114511
  H      -1.675259      1.025369      6.993834
  H      -1.429726      1.417773      5.265770
  H      -3.305695     -2.541023      5.848041
  H      -0.637803     -3.493692      5.655431
  H      -2.064236     -3.866018      4.671912
  H      -3.178802     -3.455474      8.015482
  H      -3.257373     -5.166631      8.412551
  H      -0.637881     -3.569521      8.336669
  H      -1.556708     -3.807905      9.818189
  H      -0.952616     -6.075862     10.002306
  H       0.438595     -5.527435      9.063861
  H      -2.012818     -7.084635      8.150027
  H      -0.317038     -7.425259      7.821934
  H      -1.314566     -6.602724      5.757079
  H      -0.189497     -5.401586      6.354158
  N      -4.580030     -2.296309      4.971648
  N      -4.896087     -1.294618      5.417533
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.364979966266
  N      -2.722122     -3.622004      2.590850
  C      -1.732969     -4.619665      2.204309
  C      -1.944816     -5.939509      2.934637
  N      -3.359142     -6.088401      3.326744
  C      -4.246561     -6.341883      2.165580
  C      -5.666891     -6.016402      2.574465
  N      -5.745318     -4.650472      3.109807
  Mo     -4.042081     -4.094630      4.118122
  N      -3.506670     -5.127261      5.812568
  C      -3.845621     -6.538645      5.744920
  C      -3.523195     -7.157450      4.362382
  H      -4.920058     -6.674418      5.951566
  H      -3.327184     -7.109301      6.530383
  H      -4.330555     -7.830703      4.045581
  H      -2.598288     -7.752475      4.398539
  H      -6.323535     -6.145488      1.693908
  H      -6.001645     -6.775595      3.311018
  H      -3.922071     -5.681344      1.353827
  H      -4.154829     -7.388079      1.821807
  H      -0.697412     -4.276021      2.399687
  H      -1.790120     -4.805467      1.121423
  H      -1.353710     -5.970474      3.856538
  H      -1.622050     -6.793738      2.311198
  C      -1.171961      3.069516      2.007326
  C      -2.483350      3.076724      1.222439
  C      -3.706338      2.869384      2.103198
  O      -3.683796      1.565576      2.735002
  C      -4.226441      0.543857      2.007201
  O      -4.786543      0.685210      0.926961
  N      -4.118516     -0.628328      2.714864
  C      -4.246454     -1.871482      2.003463
  C      -2.949292     -2.589564      1.521338
  C      -3.236079     -3.192505      0.105037
  C      -2.028667     -3.216153     -0.838804
  C      -1.523296     -1.788549     -1.122794
  C      -1.723424     -0.864877      0.097370
  C      -1.719934     -1.659555      1.407484
  C      -9.080620     -2.126485     11.635099
  C      -9.271787     -2.647916     10.211015
  C      -7.993390     -3.262951      9.672140
  O      -8.268553     -3.835824      8.372590
  C      -7.226336     -3.821926      7.478224
  O      -6.102651     -3.411974      7.727571
  N      -7.663014     -4.305280      6.277249
  C      -6.761645     -4.797486      5.250369
  C      -7.043181     -4.351410      3.802147
  C      -8.250229     -5.109944      3.208100
  C      -8.717892     -4.464928      1.903079
  C      -9.348538     -3.083741      2.183076
  C      -8.818446     -2.489855      3.498730
  C      -7.342476     -2.824031      3.720260
  C      -2.746346      3.540184      6.400290
  C      -3.265996      2.149848      6.039249
  C      -2.141766      1.134173      5.989409
  O      -2.718273     -0.153143      5.641016
  C      -1.793028     -1.168364      5.555069
  O      -0.678083     -1.038817      5.065270
  N      -2.301791     -2.317670      6.106263
  C      -1.691327     -3.579996      5.715116
  C      -2.242344     -4.772836      6.537281
  C      -2.584189     -4.400244      7.996116
  C      -1.317724     -4.289734      8.846367
  C      -0.654225     -5.672082      9.034026
  C      -1.048225     -6.633043      7.899061
  C      -1.150235     -5.895173      6.560946
  H      -1.133853      3.907900      2.720111
  H      -0.305511      3.158592      1.336974
  H      -1.057734      2.138144      2.580426
  H      -2.475193      2.294930      0.447373
  H      -2.608814      4.038412      0.697665
  H      -4.638827      2.973194      1.532852
  H      -3.712560      3.580297      2.942505
  H      -3.418741     -0.578612      3.453185
  H      -4.934524     -1.683989      1.170981
  H      -4.679474     -2.720971      2.569994
  H      -3.693765     -4.188441      0.198167
  H      -4.007469     -2.565921     -0.368696
  H      -2.306518     -3.720143     -1.777624
  H      -1.209804     -3.810959     -0.408630
  H      -0.457385     -1.829759     -1.396117
  H      -2.053939     -1.369351     -1.991703
  H      -2.679462     -0.327986      0.004135
  H      -0.937703     -0.095037      0.120212
  H      -0.808789     -2.277697      1.451378
  H      -1.664850     -0.996487      2.281184
  H      -8.292414     -1.359711     11.676175
  H      -8.794667     -2.937446     12.321898
  H     -10.006489     -1.675069     12.017091
  H      -9.582949     -1.827877      9.544634
  H     -10.074277     -3.402505     10.188726
  H      -7.635336     -4.069510     10.334183
  H      -7.189897     -2.519442      9.575495
  H      -8.601442     -4.696521      6.297006
  H      -6.741468     -5.900792      5.285188
  H      -5.738405     -4.428183      5.470771
  H      -8.019360     -6.174858      3.073848
  H      -9.073457     -5.076360      3.942239
  H      -9.429508     -5.117881      1.376265
  H      -7.843871     -4.352784      1.241023
  H      -9.128698     -2.399439      1.348844
  H     -10.445477     -3.171093      2.231951
  H      -9.411282     -2.863789      4.349111
  H      -8.947955     -1.397097      3.501154
  H      -6.992056     -2.321771      4.627653
  H      -6.757501     -2.416094      2.884882
  H      -3.564310      4.273733      6.417557
  H      -2.000788      3.888853      5.668630
  H      -2.268505      3.547943      7.391853
  H      -4.015359      1.817813      6.775078
  H      -3.766655      2.163757      5.061288
  H      -1.643650      1.039353      6.969046
  H      -1.386170      1.412825      5.238512
  H      -3.266743     -2.545250      5.845185
  H      -0.598183     -3.505622      5.687118
  H      -2.014553     -3.864214      4.673022
  H      -3.160336     -3.468058      8.011076
  H      -3.249100     -5.180225      8.400782
  H      -0.620953     -3.596811      8.346464
  H      -1.549031     -3.837498      9.821874
  H      -0.955928     -6.108688      9.998749
  H       0.441226     -5.563352      9.067859
  H      -2.013793     -7.105474      8.138786
  H      -0.318502     -7.453205      7.817111
  H      -1.305768     -6.618294      5.749374
  H      -0.173304     -5.428961      6.354499
  N      -4.583064     -2.312784      4.941496
  N      -4.900848     -1.306710      5.381284
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.377450119327
  N      -2.739994     -3.632884      2.577797
  C      -1.748572     -4.628268      2.188236
  C      -1.951809     -5.947273      2.921832
  N      -3.363858     -6.098256      3.318481
  C      -4.262211     -6.348682      2.165377
  C      -5.678440     -6.025280      2.592219
  N      -5.749770     -4.662633      3.138806
  Mo     -4.038183     -4.103460      4.112349
  N      -3.484636     -5.128385      5.798705
  C      -3.838485     -6.537301      5.739036
  C      -3.522618     -7.163585      4.358290
  H      -4.913720     -6.662100      5.947349
  H      -3.324546     -7.109854      6.525828
  H      -4.330205     -7.839929      4.048808
  H      -2.596741     -7.757068      4.393659
  H      -6.344933     -6.146991      1.718498
  H      -6.007175     -6.787532      3.327934
  H      -3.948816     -5.684166      1.352087
  H      -4.173905     -7.393522      1.816741
  H      -0.713353     -4.280454      2.376418
  H      -1.811266     -4.817589      1.106174
  H      -1.357730     -5.975878      3.841971
  H      -1.627890     -6.800781      2.297778
  C      -1.214154      3.106436      2.040800
  C      -2.510254      3.108212      1.230976
  C      -3.749015      2.886034      2.085528
  O      -3.726536      1.581330      2.713956
  C      -4.249819      0.554785      1.978274
  O      -4.797942      0.691597      0.891027
  N      -4.131978     -0.615953      2.683363
  C      -4.250457     -1.862856      1.977856
  C      -2.948763     -2.587363      1.517354
  C      -3.213403     -3.181648      0.092655
  C      -1.992398     -3.194177     -0.833475
  C      -1.483969     -1.763776     -1.096789
  C      -1.699900     -0.851453      0.129216
  C      -1.715786     -1.658791      1.431366
  C      -9.107675     -2.100875     11.636029
  C      -9.299644     -2.637272     10.217682
  C      -8.020751     -3.255514      9.683830
  O      -8.295586     -3.838921      8.388829
  C      -7.253293     -3.835622      7.496305
  O      -6.127202     -3.430122      7.744032
  N      -7.688641     -4.325210      6.297139
  C      -6.777868     -4.808874      5.275145
  C      -7.050182     -4.357890      3.826323
  C      -8.256258     -5.113891      3.226277
  C      -8.716150     -4.468392      1.918679
  C      -9.344947     -3.085521      2.195184
  C      -8.822196     -2.494765      3.515035
  C      -7.348040     -2.830889      3.745776
  C      -2.724953      3.538312      6.333681
  C      -3.235109      2.139185      5.993934
  C      -2.102570      1.132108      5.959060
  O      -2.665967     -0.164207      5.623997
  C      -1.741320     -1.178527      5.564385
  O      -0.610527     -1.051281      5.112226
  N      -2.265727     -2.326504      6.106637
  C      -1.652990     -3.591167      5.720022
  C      -2.222865     -4.782873      6.531187
  C      -2.571163     -4.413527      7.989312
  C      -1.309047     -4.313456      8.847168
  C      -0.653731     -5.700216      9.032219
  C      -1.047831     -6.655933      7.892786
  C      -1.140067     -5.914640      6.555940
  H      -1.197224      3.938748      2.761410
  H      -0.336083      3.209410      1.387748
  H      -1.101547      2.170633      2.607003
  H      -2.480262      2.331634      0.451008
  H      -2.633187      4.072203      0.709789
  H      -4.670168      2.982827      1.495784
  H      -3.780439      3.594052      2.926943
  H      -3.460020     -0.557794      3.446268
  H      -4.921243     -1.675164      1.131501
  H      -4.703626     -2.700198      2.545992
  H      -3.667920     -4.180725      0.172830
  H      -3.980411     -2.555436     -0.388408
  H      -2.255464     -3.689385     -1.781170
  H      -1.179183     -3.791850     -0.396511
  H      -0.414634     -1.802412     -1.356687
  H      -2.003273     -1.336136     -1.968449
  H      -2.653970     -0.312623      0.026853
  H      -0.913877     -0.082631      0.170737
  H      -0.805423     -2.277362      1.482260
  H      -1.673417     -1.003225      2.311407
  H      -8.320645     -1.332458     11.668252
  H      -8.819188     -2.904134     12.330794
  H     -10.033794     -1.647184     12.014673
  H      -9.613272     -1.825048      9.542953
  H     -10.100789     -3.393531     10.204139
  H      -7.661287     -4.055856     10.352576
  H      -7.218140     -2.511853      9.580944
  H      -8.625262     -4.720440      6.315384
  H      -6.754007     -5.912543      5.303401
  H      -5.758857     -4.439316      5.508614
  H      -8.028494     -6.179799      3.095015
  H      -9.082487     -5.076587      3.956747
  H      -9.426268     -5.119853      1.388016
  H      -7.838940     -4.357640      1.260594
  H      -9.117762     -2.401154      1.363008
  H     -10.442421     -3.169918      2.236716
  H      -9.421156     -2.869237      4.360848
  H      -8.949859     -1.401790      3.518564
  H      -7.004012     -2.330643      4.656801
  H      -6.757044     -2.419941      2.915963
  H      -3.548222      4.266103      6.342005
  H      -1.983460      3.881516      5.595360
  H      -2.244993      3.564478      7.323936
  H      -3.981302      1.812163      6.735183
  H      -3.736023      2.135005      5.016225
  H      -1.608309      1.052480      6.941897
  H      -1.345680      1.408523      5.208541
  H      -3.228866     -2.547755      5.838630
  H      -0.559730     -3.518251      5.718951
  H      -1.964092     -3.862001      4.672481
  H      -3.142860     -3.478462      8.004168
  H      -3.242568     -5.191334      8.387470
  H      -0.605588     -3.622230      8.354468
  H      -1.543429     -3.864641      9.823492
  H      -0.960989     -6.138752      9.994298
  H       0.442118     -5.597142      9.070562
  H      -2.016619     -7.124368      8.127228
  H      -0.321836     -7.479524      7.811987
  H      -1.299188     -6.633650      5.741372
  H      -0.158821     -5.456089      6.353313
  N      -4.584851     -2.329131      4.911399
  N      -4.903092     -1.320398      5.345646
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.388506310255
  N      -2.758503     -3.646092      2.563277
  C      -1.764670     -4.639504      2.171334
  C      -1.959518     -5.957486      2.908608
  N      -3.369070     -6.111218      3.310046
  C      -4.278166     -6.358691      2.165122
  C      -5.690643     -6.037900      2.608419
  N      -5.755911     -4.678671      3.166273
  Mo     -4.035844     -4.114863      4.104469
  N      -3.463564     -5.130131      5.783623
  C      -3.832293     -6.536527      5.732887
  C      -3.522179     -7.171713      4.354812
  H      -4.908440     -6.649565      5.941860
  H      -3.323711     -7.110158      6.522141
  H      -4.329671     -7.851752      4.053198
  H      -2.595131     -7.763294      4.390217
  H      -6.365254     -6.152710      1.740399
  H      -6.014123     -6.803457      3.342705
  H      -3.975695     -5.689863      1.350888
  H      -4.193248     -7.402128      1.811450
  H      -0.730005     -4.287490      2.353134
  H      -1.832056     -4.832429      1.090116
  H      -1.362563     -5.982493      3.827051
  H      -1.633889     -6.810420      2.284429
  C      -1.264688      3.143851      2.083603
  C      -2.543140      3.141293      1.246313
  C      -3.798133      2.899680      2.071065
  O      -3.774429      1.592732      2.692927
  C      -4.275281      0.562266      1.947014
  O      -4.809293      0.695365      0.852081
  N      -4.147885     -0.607370      2.648844
  C      -4.255942     -1.858172      1.949321
  C      -2.948460     -2.587390      1.512773
  C      -3.187519     -3.171643      0.078681
  C      -1.951301     -3.170704     -0.826841
  C      -1.441401     -1.736759     -1.066799
  C      -1.676592     -0.837555      0.165454
  C      -1.713385     -1.659092      1.458184
  C      -9.127549     -2.068827     11.634669
  C      -9.323132     -2.621627     10.223142
  C      -8.044997     -3.244308      9.692901
  O      -8.321874     -3.839434      8.403483
  C      -7.279986     -3.848589      7.511978
  O      -6.151179     -3.447840      7.756778
  N      -7.715081     -4.346088      6.315778
  C      -6.795971     -4.822719      5.298628
  C      -7.058579     -4.367644      3.848846
  C      -8.264397     -5.119817      3.243020
  C      -8.715809     -4.473353      1.932871
  C      -9.340707     -3.087801      2.205703
  C      -8.824488     -2.500427      3.529533
  C      -7.352630     -2.840554      3.769571
  C      -2.693944      3.537262      6.269493
  C      -3.199955      2.131195      5.952679
  C      -2.061676      1.130274      5.926782
  O      -2.616317     -0.173491      5.607054
  C      -1.692009     -1.187387      5.572367
  O      -0.547220     -1.060335      5.157422
  N      -2.230734     -2.334698      6.103689
  C      -1.615936     -3.602253      5.723035
  C      -2.204705     -4.792261      6.523606
  C      -2.559529     -4.425139      7.980670
  C      -1.301980     -4.334473      8.846223
  C      -0.654095     -5.725106      9.029594
  C      -1.047819     -6.676566      7.886428
  C      -1.130751     -5.933058      6.550286
  H      -1.272216      3.967283      2.814417
  H      -0.374275      3.264471      1.450542
  H      -1.153365      2.202035      2.640025
  H      -2.488260      2.372820      0.459474
  H      -2.664061      4.109175      0.731847
  H      -4.706571      2.989576      1.460693
  H      -3.857596      3.601868      2.916012
  H      -3.505715     -0.541986      3.436346
  H      -4.907946     -1.670467      1.088574
  H      -4.730109     -2.681657      2.519505
  H      -3.637521     -4.174285      0.144231
  H      -3.949760     -2.546265     -0.410702
  H      -2.197056     -3.656167     -1.784172
  H      -1.144137     -3.771040     -0.382244
  H      -0.368290     -1.771416     -1.311162
  H      -1.948130     -1.300180     -1.941448
  H      -2.628932     -0.297571      0.053087
  H      -0.891587     -0.069038      0.228285
  H      -0.803390     -2.277274      1.517436
  H      -1.686376     -1.011806      2.345063
  H      -8.341209     -1.299311     11.655672
  H      -8.835824     -2.863748     12.337643
  H     -10.053034     -1.611933     12.010976
  H      -9.639882     -1.817850      9.539825
  H     -10.123330     -3.379034     10.220628
  H      -7.683673     -4.038068     10.368419
  H      -7.242910     -2.501256      9.581659
  H      -8.650172     -4.744513      6.333617
  H      -6.768984     -5.926677      5.321131
  H      -5.781440     -4.452760      5.544527
  H      -8.041068     -6.186953      3.114625
  H      -9.093461     -5.077800      3.969922
  H      -9.425462     -5.122519      1.398785
  H      -7.835399     -4.365440      1.278605
  H      -9.105004     -2.403900      1.375549
  H     -10.438776     -3.167539      2.239908
  H      -9.429921     -2.874272      4.370975
  H      -8.948677     -1.407049      3.533818
  H      -7.014336     -2.342987      4.684402
  H      -6.754934     -2.427484      2.945500
  H      -3.520424      4.261464      6.273561
  H      -1.959211      3.873112      5.521132
  H      -2.206949      3.579463      7.255774
  H      -3.940241      1.810926      6.702721
  H      -3.705855      2.111227      4.977830
  H      -1.566666      1.064426      6.910172
  H      -1.306518      1.403266      5.173202
  H      -3.192897     -2.548583      5.828132
  H      -0.523141     -3.531694      5.749947
  H      -1.913324     -3.860344      4.670233
  H      -3.126741     -3.487213      7.994619
  H      -3.237327     -5.200442      8.372895
  H      -0.592127     -3.644851      8.360634
  H      -1.540056     -3.888653      9.823003
  H      -0.966640     -6.165006      9.989334
  H       0.442060     -5.627098      9.072265
  H      -2.019560     -7.141292      8.115965
  H      -0.325160     -7.503266      7.807256
  H      -1.293458     -6.648816      5.733574
  H      -0.145408     -5.482184      6.350763
  N      -4.586625     -2.345397      4.881907
  N      -4.905279     -1.332707      5.312005
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.398310161699
  N      -2.777219     -3.660897      2.547643
  C      -1.782110     -4.653128      2.152325
  C      -1.969011     -5.969981      2.893371
  N      -3.375620     -6.126450      3.300963
  C      -4.295984     -6.370648      2.164845
  C      -5.704503     -6.052405      2.624218
  N      -5.763662     -4.697030      3.193612
  Mo     -4.034072     -4.128134      4.095593
  N      -3.441752     -5.133048      5.767490
  C      -3.825852     -6.536639      5.726242
  C      -3.522077     -7.181445      4.351199
  H      -4.902869     -6.636951      5.935753
  H      -3.322884     -7.111102      6.518310
  H      -4.329612     -7.865333      4.058386
  H      -2.593781     -7.771012      4.386285
  H      -6.386286     -6.160152      1.761201
  H      -6.023394     -6.821603      3.356465
  H      -4.004430     -5.697402      1.349953
  H      -4.215010     -7.412665      1.806011
  H      -0.747684     -4.297796      2.327496
  H      -1.854919     -4.849251      1.071913
  H      -1.368623     -5.990769      3.809746
  H      -1.642130     -6.822542      2.269134
  C      -1.323659      3.189332      2.126286
  C      -2.586436      3.180496      1.265702
  C      -3.853605      2.913150      2.063187
  O      -3.823160      1.602581      2.675326
  C      -4.300081      0.569026      1.918020
  O      -4.821168      0.699666      0.816324
  N      -4.162178     -0.600245      2.615208
  C      -4.261141     -1.854652      1.921121
  C      -2.947792     -2.588137      1.508866
  C      -3.158935     -3.160225      0.064697
  C      -1.906285     -3.144673     -0.817572
  C      -1.395105     -1.707085     -1.031504
  C      -1.651439     -0.822906      0.207482
  C      -1.711135     -1.660718      1.488790
  C      -9.151557     -2.026194     11.627434
  C      -9.349862     -2.598801     10.224206
  C      -8.071576     -3.225365      9.699196
  O      -8.349601     -3.835257      8.416670
  C      -7.307388     -3.858329      7.526772
  O      -6.176626     -3.460345      7.768213
  N      -7.741588     -4.367014      6.334772
  C      -6.814808     -4.838212      5.322596
  C      -7.068195     -4.380641      3.871521
  C      -8.272581     -5.130944      3.260549
  C      -8.716503     -4.485266      1.947415
  C      -9.339239     -3.097675      2.215458
  C      -8.830388     -2.511784      3.542705
  C      -7.360431     -2.853821      3.792358
  C      -2.650020      3.534821      6.208726
  C      -3.156088      2.123561      5.915291
  C      -2.014435      1.126229      5.892784
  O      -2.564661     -0.183463      5.590335
  C      -1.641117     -1.197287      5.578355
  O      -0.484266     -1.069886      5.198699
  N      -2.193277     -2.344119      6.097582
  C      -1.577878     -3.614961      5.723693
  C      -2.185612     -4.802537      6.513998
  C      -2.545936     -4.436825      7.970024
  C      -1.292598     -4.355458      8.842584
  C      -0.652126     -5.749872      9.024398
  C      -1.046410     -6.697515      7.878236
  C      -1.120849     -5.952644      6.542424
  H      -1.356550      4.001792      2.868545
  H      -0.423844      3.332061      1.511338
  H      -1.208591      2.241114      2.670867
  H      -2.506202      2.422904      0.470312
  H      -2.710459      4.153113      0.760953
  H      -4.750854      2.995218      1.435243
  H      -3.940392      3.606588      2.913106
  H      -3.549819     -0.529486      3.425723
  H      -4.893584     -1.665855      1.046312
  H      -4.757571     -2.662663      2.493273
  H      -3.603796     -4.166379      0.113965
  H      -3.915547     -2.535221     -0.433512
  H      -2.132938     -3.619002     -1.785133
  H      -1.106079     -3.748392     -0.364821
  H      -0.318105     -1.737602     -1.258630
  H      -1.887912     -1.260317     -1.908974
  H      -2.601556     -0.281227      0.084802
  H      -0.867908     -0.055123      0.294187
  H      -0.801974     -2.279033      1.556799
  H      -1.700871     -1.023308      2.383255
  H      -8.366961     -1.254665     11.635431
  H      -8.855659     -2.810699     12.340306
  H     -10.077073     -1.566486     12.000181
  H      -9.670671     -1.805514      9.530615
  H     -10.148093     -3.358236     10.234387
  H      -7.707648     -4.010689     10.383086
  H      -7.270920     -2.482305      9.578115
  H      -8.675240     -4.768353      6.352943
  H      -6.785147     -5.942387      5.340677
  H      -5.804681     -4.467512      5.580020
  H      -8.052057     -6.199088      3.135608
  H      -9.104466     -5.085035      3.983902
  H      -9.424979     -5.133602      1.410769
  H      -7.833140     -4.379732      1.296767
  H      -9.095708     -2.414657      1.386868
  H     -10.437733     -3.174081      2.242324
  H      -9.441701     -2.884979      4.380160
  H      -8.952543     -1.418172      3.546728
  H      -7.028524     -2.357914      4.710519
  H      -6.756536     -2.438752      2.973869
  H      -3.478061      4.257243      6.212655
  H      -1.924382      3.862257      5.448016
  H      -2.152175      3.590563      7.188913
  H      -3.888312      1.811341      6.676525
  H      -3.670751      2.090684      4.945372
  H      -1.514127      1.072734      6.874135
  H      -1.263874      1.394331      5.132927
  H      -3.154536     -2.548696      5.815034
  H      -0.486193     -3.548007      5.778725
  H      -1.860571     -3.860596      4.666078
  H      -3.108047     -3.495708      7.982891
  H      -3.230206     -5.209023      8.357130
  H      -0.576575     -3.667588      8.363758
  H      -1.534076     -3.912338      9.819737
  H      -0.969311     -6.190636      9.982203
  H       0.444335     -5.657012      9.070519
  H      -2.021022     -7.158198      8.103749
  H      -0.327350     -7.527508      7.800569
  H      -1.288284     -6.665747      5.724352
  H      -0.131427     -5.510158      6.344693
  N      -4.585932     -2.361123      4.855714
  N      -4.902861     -1.346551      5.282562
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.406992877005
  N      -2.795153     -3.676536      2.531513
  C      -1.799542     -4.667872      2.131550
  C      -1.977456     -5.983295      2.876813
  N      -3.380513     -6.143371      3.291816
  C      -4.312262     -6.385260      2.165019
  C      -5.717001     -6.070332      2.639938
  N      -5.770889     -4.719125      3.221117
  Mo     -4.031611     -4.143464      4.086672
  N      -3.417465     -5.137391      5.751161
  C      -3.816239     -6.538245      5.719557
  C      -3.518594     -7.192621      4.347806
  H      -4.894010     -6.626146      5.929309
  H      -3.318693     -7.113084      6.514631
  H      -4.325730     -7.881051      4.064426
  H      -2.588502     -7.779329      4.382103
  H      -6.404922     -6.171500      1.781244
  H      -6.031167     -6.843797      3.369559
  H      -4.031901     -5.707931      1.349282
  H      -4.234828     -7.426006      1.801572
  H      -0.765196     -4.309324      2.299193
  H      -1.878909     -4.867168      1.052074
  H      -1.373035     -5.998584      3.790733
  H      -1.649181     -6.835617      2.252800
  C      -1.382823      3.240651      2.145426
  C      -2.640536      3.222975      1.277705
  C      -3.909232      2.926486      2.062431
  O      -3.863557      1.611446      2.662547
  C      -4.320833      0.576266      1.895192
  O      -4.833813      0.706471      0.789411
  N      -4.170539     -0.593866      2.585218
  C      -4.265159     -1.851301      1.895342
  C      -2.947598     -2.590088      1.505056
  C      -3.134544     -3.150326      0.052178
  C      -1.867807     -3.123414     -0.809239
  C      -1.354259     -1.683559     -0.999872
  C      -1.627867     -0.812932      0.244982
  C      -1.708961     -1.665443      1.515503
  C      -9.189542     -1.984605     11.614316
  C      -9.386567     -2.578157     10.219632
  C      -8.105918     -3.206468      9.702763
  O      -8.381663     -3.831994      8.427042
  C      -7.337017     -3.868467      7.541162
  O      -6.205378     -3.471672      7.781491
  N      -7.767756     -4.390201      6.353481
  C      -6.833147     -4.856349      5.346631
  C      -7.076469     -4.395594      3.894509
  C      -8.282357     -5.139257      3.278361
  C      -8.716964     -4.491453      1.963132
  C      -9.331441     -3.099338      2.227646
  C      -8.827083     -2.517531      3.558375
  C      -7.360477     -2.867707      3.816999
  C      -2.601529      3.531892      6.163069
  C      -3.109033      2.117029      5.888936
  C      -1.965228      1.121935      5.864700
  O      -2.513796     -0.192246      5.578834
  C      -1.591013     -1.206136      5.587027
  O      -0.423563     -1.077121      5.242082
  N      -2.155053     -2.353773      6.091376
  C      -1.538673     -3.627562      5.724569
  C      -2.164584     -4.812925      6.504097
  C      -2.530965     -4.448524      7.958946
  C      -1.282261     -4.374854      8.838807
  C      -0.647378     -5.772115      9.019354
  C      -1.040999     -6.716728      7.870464
  C      -1.107812     -5.971187      6.534665
  H      -1.433310      4.041876      2.898843
  H      -0.482310      3.407145      1.537520
  H      -1.254866      2.287329      2.677749
  H      -2.543283      2.477549      0.472613
  H      -2.776521      4.200042      0.784727
  H      -4.802318      3.000458      1.427470
  H      -4.013697      3.609040      2.919269
  H      -3.584707     -0.520754      3.414942
  H      -4.878811     -1.659120      1.008067
  H      -4.785186     -2.642181      2.469450
  H      -3.575373     -4.158908      0.087577
  H      -3.885494     -2.524859     -0.453689
  H      -2.078098     -3.587200     -1.785551
  H      -1.074644     -3.731354     -0.349577
  H      -0.274163     -1.711894     -1.212007
  H      -1.834364     -1.226868     -1.879283
  H      -2.574914     -0.267888      0.113626
  H      -0.844714     -0.047539      0.352776
  H      -0.801565     -2.285271      1.590802
  H      -1.713057     -1.037190      2.416446
  H      -8.408202     -1.209770     11.610354
  H      -8.889517     -2.757541     12.338018
  H     -10.116726     -1.523651     11.981285
  H      -9.711431     -1.796486      9.514842
  H     -10.181455     -3.340856     10.241367
  H      -7.739476     -3.982389     10.395942
  H      -7.307771     -2.462160      9.573073
  H      -8.699874     -4.794628      6.371260
  H      -6.801267     -5.960680      5.360263
  H      -5.827555     -4.484705      5.615555
  H      -8.068628     -6.208970      3.155629
  H      -9.116634     -5.087244      3.998481
  H      -9.427349     -5.135631      1.424017
  H      -7.830666     -4.391708      1.315614
  H      -9.077456     -2.417819      1.400991
  H     -10.430581     -3.167700      2.247503
  H      -9.445429     -2.887931      4.391873
  H      -8.942796     -1.423217      3.562666
  H      -7.032393     -2.375727      4.738974
  H      -6.748539     -2.452842      3.004351
  H      -3.430572      4.253140      6.170401
  H      -1.885867      3.852883      5.390491
  H      -2.091839      3.597323      7.136558
  H      -3.832351      1.811493      6.661272
  H      -3.633937      2.075713      4.924723
  H      -1.456627      1.078360      6.842141
  H      -1.221306      1.385464      5.096922
  H      -3.115901     -2.547981      5.801033
  H      -0.448786     -3.564341      5.808290
  H      -1.804747     -3.861308      4.661967
  H      -3.088576     -3.504581      7.970295
  H      -3.221063     -5.217988      8.341112
  H      -0.560876     -3.687766      8.367108
  H      -1.528156     -3.934686      9.816177
  H      -0.968615     -6.213883      9.975322
  H       0.449233     -5.682961      9.068885
  H      -2.017944     -7.174398      8.092056
  H      -0.324625     -7.549223      7.794615
  H      -1.279514     -6.682254      5.715739
  H      -0.114776     -5.536391      6.338255
  N      -4.583800     -2.377004      4.833578
  N      -4.899202     -1.359368      5.259217
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.414687887205
  N      -2.812716     -3.689610      2.514870
  C      -1.818456     -4.680858      2.107572
  C      -1.986427     -5.994730      2.857393
  N      -3.385217     -6.158456      3.282284
  C      -4.329237     -6.398326      2.165926
  C      -5.729451     -6.086511      2.657277
  N      -5.777535     -4.740227      3.250737
  Mo     -4.027482     -4.157157      4.078897
  N      -3.389013     -5.141182      5.734562
  C      -3.802934     -6.539026      5.712529
  C      -3.512923     -7.202316      4.343812
  H      -4.881235     -6.614303      5.923250
  H      -3.310218     -7.114577      6.510004
  H      -4.319849     -7.895320      4.070831
  H      -2.580781     -7.785819      4.375652
  H      -6.423701     -6.180568      1.802992
  H      -6.038965     -6.864819      3.383696
  H      -4.060375     -5.717493      1.348962
  H      -4.255845     -7.437976      1.798361
  H      -0.783691     -4.319786      2.265789
  H      -1.906514     -4.882971      1.029244
  H      -1.376582     -6.004031      3.767938
  H      -1.657778     -6.847032      2.233394
  C      -1.430194      3.291901      2.145911
  C      -2.691561      3.263583      1.284172
  C      -3.953882      2.942905      2.069861
  O      -3.889885      1.624086      2.659086
  C      -4.333512      0.589053      1.883052
  O      -4.840832      0.721235      0.774587
  N      -4.172047     -0.583208      2.563804
  C      -4.268073     -1.842336      1.875997
  C      -2.949272     -2.588425      1.502572
  C      -3.119535     -3.134031      0.041293
  C      -1.842756     -3.098638     -0.804625
  C      -1.324601     -1.657716     -0.972238
  C      -1.608325     -0.801478      0.280345
  C      -1.707497     -1.669214      1.539396
  C      -9.251848     -1.933119     11.590199
  C      -9.440170     -2.552722     10.205680
  C      -8.152727     -3.178417      9.702853
  O      -8.419709     -3.824350      8.435303
  C      -7.369632     -3.873321      7.556816
  O      -6.239656     -3.472044      7.798022
  N      -7.792344     -4.413291      6.374432
  C      -6.849042     -4.874720      5.373868
  C      -7.084208     -4.413702      3.920157
  C      -8.286802     -5.158621      3.299762
  C      -8.715857     -4.513707      1.981318
  C      -9.331050     -3.120784      2.240108
  C      -8.835429     -2.537996      3.573625
  C      -7.370103     -2.886467      3.842002
  C      -2.544105      3.526983      6.135117
  C      -3.053555      2.110365      5.872582
  C      -1.908369      1.116754      5.843203
  O      -2.457200     -0.200688      5.573008
  C      -1.535675     -1.214651      5.598798
  O      -0.358943     -1.083828      5.287535
  N      -2.111417     -2.363896      6.085273
  C      -1.495320     -3.640018      5.724326
  C      -2.138710     -4.823399      6.492522
  C      -2.509502     -4.461183      7.946870
  C      -1.264601     -4.395735      8.832731
  C      -0.634789     -5.795815      9.010152
  C      -1.029190     -6.736708      7.858477
  C      -1.090093     -5.989903      6.523118
  H      -1.488335      4.086532      2.905642
  H      -0.535027      3.475734      1.535163
  H      -1.287005      2.337302      2.671789
  H      -2.587594      2.527013      0.471763
  H      -2.843319      4.242929      0.800307
  H      -4.848722      3.009679      1.436530
  H      -4.064754      3.615570      2.933790
  H      -3.610256     -0.511945      3.409879
  H      -4.865303     -1.643553      0.979060
  H      -4.812018     -2.614880      2.451659
  H      -3.559439     -4.143371      0.063888
  H      -3.864879     -2.504883     -0.468030
  H      -2.042093     -3.550077     -1.788987
  H      -1.056328     -3.713513     -0.342553
  H      -0.242532     -1.686155     -1.174080
  H      -1.794657     -1.188999     -1.850753
  H      -2.551432     -0.250460      0.145100
  H      -0.823249     -0.041063      0.406245
  H      -0.803025     -2.292679      1.617876
  H      -1.721819     -1.051127      2.447265
  H      -8.477343     -1.151622     11.574323
  H      -8.946699     -2.690607     12.327964
  H     -10.184011     -1.474154     11.946889
  H      -9.770210     -1.786535      9.486438
  H     -10.228347     -3.321957     10.238832
  H      -7.782594     -3.941113     10.408589
  H      -7.360029     -2.429812      9.564705
  H      -8.722270     -4.822381      6.391304
  H      -6.813721     -5.979102      5.385314
  H      -5.848090     -4.500272      5.653335
  H      -8.072750     -6.228830      3.180767
  H      -9.123936     -5.104865      4.016378
  H      -9.424020     -5.159124      1.440762
  H      -7.827104     -4.415216      1.336977
  H      -9.070652     -2.440297      1.414605
  H     -10.430334     -3.188148      2.252620
  H      -9.458585     -2.908450      4.403518
  H      -8.951963     -1.443757      3.576606
  H      -7.049252     -2.395057      4.766863
  H      -6.752904     -2.469199      3.034696
  H      -3.373602      4.247659      6.147578
  H      -1.836354      3.844730      5.354321
  H      -2.025108      3.596945      7.103376
  H      -3.769086      1.808775      6.653617
  H      -3.587392      2.066192      4.912973
  H      -1.389705      1.080884      6.815501
  H      -1.172294      1.375977      5.066490
  H      -3.071736     -2.545681      5.787624
  H      -0.407874     -3.581247      5.835820
  H      -1.744079     -3.861725      4.656861
  H      -3.062278     -3.514263      7.957839
  H      -3.205033     -5.228017      8.324438
  H      -0.538575     -3.708795      8.368138
  H      -1.514119     -3.959395      9.810897
  H      -0.958708     -6.239256      9.964424
  H       0.462010     -5.710219      9.061656
  H      -2.008212     -7.191413      8.077129
  H      -0.315687     -7.571728      7.783116
  H      -1.267515     -6.698636      5.703353
  H      -0.093661     -5.563045      6.326721
  N      -4.576559     -2.390384      4.818247
  N      -4.887876     -1.372349      5.244024
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.421488391038
  N      -2.830227     -3.705439      2.497127
  C      -1.837564     -4.696367      2.081616
  C      -1.993637     -6.008317      2.837435
  N      -3.387676     -6.177436      3.273935
  C      -4.343908     -6.418226      2.168877
  C      -5.740022     -6.110131      2.675825
  N      -5.783146     -4.768093      3.280149
  Mo     -4.022910     -4.175111      4.070406
  N      -3.357875     -5.146895      5.717992
  C      -3.784829     -6.542262      5.706976
  C      -3.502039     -7.215123      4.342003
  H      -4.863385     -6.606434      5.918762
  H      -3.295875     -7.116965      6.507292
  H      -4.307579     -7.914396      4.080740
  H      -2.566700     -7.793556      4.370985
  H      -6.439854     -6.198822      1.825719
  H      -6.043879     -6.893172      3.399481
  H      -4.086923     -5.735179      1.349696
  H      -4.273371     -7.457294      1.798946
  H      -0.802515     -4.332020      2.228963
  H      -1.935287     -4.901987      1.004587
  H      -1.377621     -6.009799      3.744030
  H      -1.664127     -6.860868      2.214105
  C      -1.482090      3.334140      2.147425
  C      -2.744861      3.295821      1.288723
  C      -4.001955      2.954675      2.074263
  O      -3.920593      1.633226      2.655565
  C      -4.348275      0.597427      1.871095
  O      -4.847331      0.730231      0.758640
  N      -4.176241     -0.576065      2.543884
  C      -4.273231     -1.837154      1.858058
  C      -2.953266     -2.589707      1.499843
  C      -3.107337     -3.119786      0.030280
  C      -1.820799     -3.075461     -0.800085
  C      -1.299130     -1.633080     -0.943707
  C      -1.593231     -0.792015      0.316888
  C      -1.709435     -1.675347      1.563450
  C      -9.331901     -1.899178     11.565083
  C      -9.506144     -2.541442     10.189078
  C      -8.209684     -3.161301      9.702486
  O      -8.463428     -3.824519      8.441114
  C      -7.405131     -3.883049      7.573334
  O      -6.277947     -3.476961      7.819925
  N      -7.816046     -4.440325      6.395038
  C      -6.863743     -4.896153      5.400806
  C      -7.088767     -4.431042      3.946639
  C      -8.298475     -5.161669      3.322788
  C      -8.717606     -4.510070      2.004454
  C      -9.315087     -3.109254      2.263308
  C      -8.817470     -2.534825      3.599770
  C      -7.357308     -2.900575      3.873075
  C      -2.487351      3.523607      6.096261
  C      -2.999326      2.105086      5.847773
  C      -1.853522      1.112384      5.813689
  O      -2.403849     -0.208341      5.563109
  C      -1.483481     -1.222028      5.607624
  O      -0.298770     -1.089228      5.329007
  N      -2.069559     -2.373258      6.075724
  C      -1.451971     -3.651119      5.722797
  C      -2.110733     -4.832826      6.480623
  C      -2.486869     -4.471793      7.934035
  C      -1.246102     -4.410695      8.825963
  C      -0.617898     -5.811813      9.001837
  C      -1.011125     -6.751409      7.848734
  C      -1.067934     -6.005380      6.512752
  H      -1.547892      4.123948      2.911533
  H      -0.590596      3.531817      1.535773
  H      -1.327342      2.379085      2.669301
  H      -2.634589      2.565884      0.471236
  H      -2.909678      4.276397      0.811551
  H      -4.897373      3.013551      1.441044
  H      -4.119425      3.619574      2.943275
  H      -3.639556     -0.506957      3.405879
  H      -4.855529     -1.632233      0.952797
  H      -4.839545     -2.591340      2.435001
  H      -3.546845     -4.129571      0.040030
  H      -3.846740     -2.486178     -0.481795
  H      -2.008930     -3.514076     -1.792408
  H      -1.040875     -3.697247     -0.336255
  H      -0.215250     -1.660748     -1.135723
  H      -1.759810     -1.152202     -1.820595
  H      -2.532779     -0.235704      0.178647
  H      -0.806746     -0.036455      0.461089
  H      -0.807599     -2.302097      1.644718
  H      -1.734609     -1.068350      2.478584
  H      -8.565296     -1.110159     11.541533
  H      -9.023173     -2.642340     12.315807
  H     -10.270703     -1.444577     11.909708
  H      -9.839902     -1.789647      9.456489
  H     -10.286662     -3.318096     10.229406
  H      -7.837090     -3.911856     10.419802
  H      -7.423045     -2.407116      9.559987
  H      -8.743768     -4.854116      6.408828
  H      -6.826057     -6.000548      5.408254
  H      -5.867567     -4.519863      5.691168
  H      -8.097406     -6.234177      3.203643
  H      -9.136192     -5.098512      4.037902
  H      -9.433168     -5.146081      1.462507
  H      -7.827041     -4.422189      1.361124
  H      -9.041996     -2.430982      1.440102
  H     -10.415182     -3.161694      2.271223
  H      -9.447749     -2.899588      4.426762
  H      -8.921286     -1.439312      3.604409
  H      -7.034108     -2.416374      4.801595
  H      -6.732050     -2.486816      3.070009
  H      -3.317006      4.244029      6.113006
  H      -1.787544      3.836740      5.306722
  H      -1.958975      3.599434      7.059008
  H      -3.706544      1.809019      6.638341
  H      -3.542611      2.056732      4.893411
  H      -1.322654      1.086238      6.779515
  H      -1.126865      1.364715      5.025827
  H      -3.029302     -2.543128      5.770192
  H      -0.367638     -3.595266      5.861730
  H      -1.681115     -3.863437      4.650657
  H      -3.036718     -3.522984      7.943332
  H      -3.186102     -5.237056      8.307904
  H      -0.517145     -3.722561      8.367935
  H      -1.500498     -3.977745      9.804373
  H      -0.943191     -6.256465      9.955048
  H       0.478876     -5.727066      9.054917
  H      -1.991206     -7.204932      8.065222
  H      -0.298741     -7.587541      7.774991
  H      -1.249959     -6.713323      5.693330
  H      -0.069017     -5.584837      6.315537
  N      -4.569598     -2.406956      4.803140
  N      -4.878338     -1.386298      5.229353
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.432449697028
  N      -2.862983     -3.690018      2.476814
  C      -1.869938     -4.676772      2.039123
  C      -2.003707     -6.000460      2.782673
  N      -3.388541     -6.193241      3.237999
  C      -4.364643     -6.431292      2.154045
  C      -5.751271     -6.139233      2.696153
  N      -5.791920     -4.807340      3.320894
  Mo     -4.016669     -4.198799      4.049079
  N      -3.305116     -5.167149      5.673328
  C      -3.738620     -6.560308      5.665905
  C      -3.472631     -7.233489      4.301558
  H      -4.813203     -6.621632      5.886031
  H      -3.242218     -7.133635      6.461992
  H      -4.278276     -7.937512      4.053801
  H      -2.533752     -7.807905      4.315614
  H      -6.463460     -6.221261      1.856971
  H      -6.037797     -6.932298      3.416511
  H      -4.132716     -5.737234      1.335645
  H      -4.296735     -7.466303      1.771855
  H      -0.837418     -4.308794      2.181157
  H      -1.974812     -4.870512      0.961508
  H      -1.377088     -6.001300      3.682475
  H      -1.669624     -6.841691      2.146414
  C      -1.522604      3.401732      2.126005
  C      -2.786237      3.348870      1.268899
  C      -4.039123      3.003508      2.057783
  O      -3.944982      1.686222      2.652147
  C      -4.347174      0.648276      1.854660
  O      -4.813726      0.782558      0.725402
  N      -4.183736     -0.523917      2.519158
  C      -4.285972     -1.783503      1.829610
  C      -2.970667     -2.559872      1.498556
  C      -3.106701     -3.076013      0.023409
  C      -1.805896     -3.035918     -0.782326
  C      -1.271186     -1.597803     -0.901913
  C      -1.579295     -0.766579      0.360643
  C      -1.723566     -1.660361      1.592696
  C      -9.309978     -1.701343     11.488270
  C      -9.496496     -2.408266     10.142597
  C      -8.203926     -3.048102      9.668807
  O      -8.474756     -3.768184      8.439024
  C      -7.430237     -3.873387      7.563354
  O      -6.298847     -3.463961      7.767446
  N      -7.858523     -4.477255      6.416713
  C      -6.899039     -4.944128      5.445768
  C      -7.104081     -4.488122      3.984743
  C      -8.296925     -5.235365      3.350320
  C      -8.711365     -4.592672      2.027389
  C      -9.326930     -3.199898      2.279057
  C      -8.851889     -2.617477      3.619854
  C      -7.391921     -2.963500      3.908634
  C      -2.516171      3.485819      6.127348
  C      -2.990069      2.046437      5.884425
  C      -1.806170      1.087411      5.856401
  O      -2.332733     -0.246683      5.625818
  C      -1.404328     -1.243258      5.697838
  O      -0.216083     -1.091107      5.481681
  N      -2.007004     -2.409614      6.103404
  C      -1.370936     -3.677266      5.743992
  C      -2.066250     -4.868582      6.457355
  C      -2.475498     -4.521673      7.907661
  C      -1.255083     -4.477618      8.831002
  C      -0.636604     -5.882960      9.004068
  C      -1.007918     -6.808035      7.830021
  C      -1.031806     -6.047014      6.498115
  H      -1.595088      4.194609      2.884369
  H      -0.636420      3.603150      1.509504
  H      -1.355478      2.451808      2.657179
  H      -2.669417      2.615364      0.456397
  H      -2.963778      4.325837      0.782056
  H      -4.931600      3.050487      1.416632
  H      -4.168526      3.673407      2.922528
  H      -3.694082     -0.468012      3.404006
  H      -4.836418     -1.560156      0.909119
  H      -4.902982     -2.500123      2.401174
  H      -3.555401     -4.081133      0.021041
  H      -3.830428     -2.430845     -0.496929
  H      -1.978617     -3.462159     -1.780491
  H      -1.039584     -3.668786     -0.311036
  H      -0.184582     -1.633846     -1.076244
  H      -1.712195     -1.103476     -1.780272
  H      -2.511236     -0.200303      0.213530
  H      -0.790781     -0.020425      0.526151
  H      -0.828388     -2.295272      1.682189
  H      -1.762002     -1.062917      2.511629
  H      -8.544802     -0.911163     11.420184
  H      -8.992731     -2.409149     12.270593
  H     -10.247072     -1.233152     11.822162
  H      -9.839030     -1.691203      9.378228
  H     -10.275934     -3.185574     10.226569
  H      -7.822481     -3.766158     10.415850
  H      -7.419379     -2.299287      9.482570
  H      -8.785216     -4.884412      6.442919
  H      -6.848619     -6.047014      5.466069
  H      -5.921208     -4.557591      5.762368
  H      -8.081808     -6.304608      3.235236
  H      -9.140986     -5.181084      4.057926
  H      -9.413237     -5.238208      1.479898
  H      -7.816893     -4.494671      1.392001
  H      -9.053253     -2.520954      1.458776
  H     -10.424221     -3.265111      2.276225
  H      -9.485589     -2.988540      4.440105
  H      -8.969344     -1.524145      3.622663
  H      -7.084865     -2.475012      4.840266
  H      -6.764915     -2.542116      3.112566
  H      -3.372326      4.183599      6.142527
  H      -1.825677      3.809846      5.333492
  H      -1.981493      3.587272      7.092437
  H      -3.687984      1.736616      6.678541
  H      -3.539393      1.969282      4.924166
  H      -1.266228      1.088815      6.824239
  H      -1.084168      1.344739      5.062483
  H      -2.963671     -2.554240      5.770922
  H      -0.293708     -3.622181      5.943475
  H      -1.547074     -3.850349      4.654372
  H      -3.018596     -3.569045      7.914019
  H      -3.189360     -5.287434      8.257383
  H      -0.510857     -3.786469      8.398676
  H      -1.530633     -4.055766      9.809009
  H      -0.985027     -6.339386      9.945822
  H       0.460009     -5.801286      9.083349
  H      -1.995341     -7.261014      8.020339
  H      -0.297634     -7.645632      7.763364
  H      -1.201549     -6.742928      5.665043
  H      -0.026536     -5.628917      6.327029
  N      -4.588446     -2.453100      4.798432
  N      -4.909142     -1.447491      5.256016
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.442772280179
  N      -2.889656     -3.692051      2.451964
  C      -1.898375     -4.683146      1.998767
  C      -2.015335     -6.015639      2.737522
  N      -3.393188     -6.229547      3.214310
  C      -4.388884     -6.479015      2.149886
  C      -5.767440     -6.198785      2.718982
  N      -5.806279     -4.867227      3.349930
  Mo     -4.015836     -4.230899      4.025866
  N      -3.261310     -5.188995      5.640414
  C      -3.696464     -6.586696      5.644470
  C      -3.445974     -7.267932      4.281601
  H      -4.769820     -6.647997      5.874551
  H      -3.191077     -7.152833      6.438979
  H      -4.250550     -7.979659      4.051198
  H      -2.503472     -7.836225      4.283488
  H      -6.490410     -6.284947      1.890488
  H      -6.036472     -6.994271      3.442241
  H      -4.179264     -5.782982      1.326878
  H      -4.321761     -7.513231      1.765836
  H      -0.865324     -4.314209      2.135692
  H      -2.010832     -4.871486      0.921543
  H      -1.377752     -6.011195      3.630184
  H      -1.679319     -6.850412      2.093635
  C      -1.574448      3.478811      2.173669
  C      -2.837214      3.421890      1.316376
  C      -4.090867      3.046551      2.097553
  O      -3.984992      1.722587      2.675603
  C      -4.356564      0.690288      1.851621
  O      -4.791290      0.839151      0.712567
  N      -4.206647     -0.489761      2.500060
  C      -4.301066     -1.745777      1.797929
  C      -2.985873     -2.540449      1.489892
  C      -3.102524     -3.024987     -0.001880
  C      -1.785725     -2.971497     -0.785465
  C      -1.237122     -1.531503     -0.861759
  C      -1.559724     -0.726625      0.416031
  C      -1.733009     -1.648986      1.626140
  C      -9.292842     -1.514617     11.409461
  C      -9.489110     -2.258508     10.088916
  C      -8.206493     -2.929775      9.631472
  O      -8.494324     -3.684283      8.428453
  C      -7.458072     -3.840214      7.550576
  O      -6.312270     -3.445366      7.726637
  N      -7.903997     -4.487780      6.432221
  C      -6.938861     -4.985325      5.489106
  C      -7.125109     -4.553668      4.016063
  C      -8.310913     -5.314572      3.385510
  C      -8.719286     -4.690361      2.051713
  C      -9.341430     -3.294350      2.277976
  C      -8.880416     -2.692307      3.613281
  C      -7.420407     -3.030592      3.918300
  C      -2.499865      3.430484      6.115007
  C      -2.958134      1.987659      5.891554
  C      -1.766013      1.063606      5.839543
  O      -2.271837     -0.279230      5.641793
  C      -1.335752     -1.271201      5.752330
  O      -0.114106     -1.116424      5.620956
  N      -1.956761     -2.443878      6.111301
  C      -1.303356     -3.703862      5.760584
  C      -2.026420     -4.898947      6.439156
  C      -2.462430     -4.557541      7.882928
  C      -1.258600     -4.518745      8.824669
  C      -0.639594     -5.922142      8.999363
  C      -0.989987     -6.843046      7.818037
  C      -0.994497     -6.078574      6.489765
  H      -1.656686      4.257133      2.947635
  H      -0.688261      3.704319      1.559541
  H      -1.398310      2.522189      2.685025
  H      -2.710452      2.702840      0.491802
  H      -3.025358      4.401496      0.846296
  H      -4.979720      3.088767      1.453417
  H      -4.233745      3.703110      2.968955
  H      -3.759697     -0.445832      3.413720
  H      -4.820813     -1.506664      0.863565
  H      -4.961304     -2.426326      2.358702
  H      -3.559829     -4.027732     -0.032521
  H      -3.811648     -2.363896     -0.520910
  H      -1.942948     -3.373613     -1.799072
  H      -1.031527     -3.619500     -0.315914
  H      -0.147693     -1.570766     -1.018273
  H      -1.659272     -1.013226     -1.737424
  H      -2.484836     -0.151303      0.264527
  H      -0.768205      0.012371      0.615301
  H      -0.843748     -2.290835      1.719623
  H      -1.786592     -1.071031      2.559926
  H      -8.519421     -0.738067     11.316253
  H      -8.984069     -2.201173     12.210088
  H     -10.223589     -1.025178     11.730396
  H      -9.823696     -1.562496      9.305075
  H     -10.276929     -3.021615     10.198532
  H      -7.832872     -3.628707     10.397209
  H      -7.412657     -2.200267      9.418020
  H      -8.836422     -4.881095      6.468168
  H      -6.883241     -6.086275      5.535376
  H      -5.976445     -4.589811      5.826276
  H      -8.090651     -6.385343      3.286908
  H      -9.159887     -5.253921      4.087268
  H      -9.415205     -5.344888      1.508469
  H      -7.819378     -4.598568      1.421514
  H      -9.061355     -2.625821      1.450257
  H     -10.440154     -3.361112      2.266941
  H      -9.520882     -3.053658      4.433124
  H      -9.001758     -1.599130      3.599194
  H      -7.121318     -2.528824      4.844416
  H      -6.788765     -2.617801      3.120544
  H      -3.352311      4.108880      6.161688
  H      -1.843139      3.769692      5.305922
  H      -1.941750      3.532760      7.048594
  H      -3.622094      1.656931      6.699113
  H      -3.528586      1.899240      4.959099
  H      -1.207427      1.084508      6.784826
  H      -1.070711      1.328332      5.032407
  H      -2.909966     -2.562824      5.757153
  H      -0.237622     -3.652832      6.006501
  H      -1.425385     -3.847894      4.663126
  H      -3.002900     -3.604133      7.884922
  H      -3.182150     -5.322384      8.216435
  H      -0.509648     -3.826769      8.408106
  H      -1.550060     -4.101194      9.799117
  H      -1.000157     -6.382241      9.932651
  H       0.454271     -5.838679      9.094880
  H      -1.977981     -7.297370      7.992861
  H      -0.277507     -7.678905      7.758277
  H      -1.150727     -6.769013      5.650442
  H       0.012590     -5.660668      6.337321
  N      -4.613423     -2.495023      4.782818
  N      -4.940224     -1.498715      5.256579
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.444946196123
  N      -2.910990     -3.685128      2.435693
  C      -1.923400     -4.677921      1.957093
  C      -2.016918     -6.020566      2.686853
  N      -3.385255     -6.260510      3.186898
  C      -4.399660     -6.513520      2.139164
  C      -5.770969     -6.253650      2.739690
  N      -5.812341     -4.926334      3.392446
  Mo     -4.004707     -4.264189      4.017007
  N      -3.195436     -5.225239      5.613091
  C      -3.637420     -6.628052      5.618558
  C      -3.404115     -7.305143      4.249776
  H      -4.712526     -6.686653      5.859076
  H      -3.123657     -7.196569      6.405786
  H      -4.206527     -8.023218      4.032526
  H      -2.457115     -7.865471      4.232228
  H      -6.506596     -6.336322      1.920150
  H      -6.016933     -7.061815      3.457969
  H      -4.215025     -5.806719      1.318672
  H      -4.328207     -7.542915      1.742879
  H      -0.887275     -4.307243      2.083119
  H      -2.051849     -4.858059      0.879058
  H      -1.364771     -6.014920      3.569533
  H      -1.681147     -6.844343      2.029028
  C      -1.591318      3.550215      2.179435
  C      -2.854932      3.484696      1.325917
  C      -4.103661      3.100459      2.107478
  O      -3.993823      1.775180      2.684507
  C      -4.356219      0.740996      1.861225
  O      -4.774171      0.892382      0.717929
  N      -4.212287     -0.446062      2.510913
  C      -4.318186     -1.699094      1.797896
  C      -3.008736     -2.510171      1.493934
  C      -3.120432     -2.966928     -0.008487
  C      -1.799267     -2.904794     -0.784374
  C      -1.241432     -1.465948     -0.829471
  C      -1.563541     -0.682584      0.461366
  C      -1.750150     -1.626516      1.653402
  C      -9.368516     -1.275870     11.278522
  C      -9.546069     -2.091611      9.997722
  C      -8.255089     -2.777866      9.589991
  O      -8.531118     -3.595616      8.427711
  C      -7.490146     -3.804949      7.563546
  O      -6.337136     -3.400330      7.721692
  N      -7.936833     -4.509419      6.472242
  C      -6.960273     -5.036655      5.550049
  C      -7.133586     -4.619548      4.067597
  C      -8.319554     -5.387390      3.441266
  C      -8.727271     -4.772775      2.101033
  C      -9.350050     -3.372445      2.310549
  C      -8.893114     -2.758303      3.641957
  C      -7.432263     -3.094354      3.955813
  C      -2.556278      3.402689      6.091426
  C      -2.962019      1.937029      5.901673
  C      -1.736618      1.034886      5.883314
  O      -2.205055     -0.326868      5.719835
  C      -1.274529     -1.303171      5.828566
  O      -0.099678     -1.133945      5.692061
  N      -1.887950     -2.488794      6.138943
  C      -1.222046     -3.739429      5.782114
  C      -1.959595     -4.948580      6.420409
  C      -2.406222     -4.636203      7.868694
  C      -1.211521     -4.617591      8.821875
  C      -0.590197     -6.025954      8.968250
  C      -0.931204     -6.924526      7.765786
  C      -0.930275     -6.134053      6.454032
  H      -1.675434      4.329160      2.953272
  H      -0.709252      3.779622      1.563671
  H      -1.409687      2.594514      2.688926
  H      -2.726627      2.766539      0.501578
  H      -3.049661      4.461911      0.858529
  H      -4.991177      3.138318      1.467003
  H      -4.247838      3.755616      2.975436
  H      -3.793760     -0.414326      3.438133
  H      -4.815678     -1.440273      0.859397
  H      -5.012869     -2.347422      2.346225
  H      -3.583431     -3.966294     -0.058931
  H      -3.821070     -2.292891     -0.518409
  H      -1.952783     -3.286498     -1.806960
  H      -1.051379     -3.565109     -0.324944
  H      -0.153184     -1.509720     -0.982010
  H      -1.655986     -0.928843     -1.695941
  H      -2.482701     -0.098628      0.314770
  H      -0.768273      0.047550      0.679308
  H      -0.866255     -2.275113      1.741887
  H      -1.808621     -1.065302      2.598558
  H      -8.602662     -0.497755     11.152932
  H      -9.060717     -1.918443     12.118960
  H     -10.305477     -0.778823     11.561878
  H      -9.879936     -1.439906      9.173233
  H     -10.326392     -2.854144     10.140276
  H      -7.882493     -3.435491     10.394144
  H      -7.464195     -2.056899      9.344451
  H      -8.876930     -4.894836      6.513745
  H      -6.903322     -6.138598      5.616043
  H      -6.008868     -4.630891      5.904932
  H      -8.098655     -6.460023      3.352682
  H      -9.169502     -5.322043      4.141136
  H      -9.422860     -5.432210      1.561303
  H      -7.825287     -4.686048      1.472711
  H      -9.065298     -2.710317      1.476857
  H     -10.450985     -3.438804      2.294813
  H      -9.537473     -3.112441      4.462779
  H      -9.014441     -1.663873      3.616474
  H      -7.134159     -2.583433      4.877790
  H      -6.798360     -2.688437      3.154517
  H      -3.440467      4.069462      6.100946
  H      -1.892572      3.728899      5.272817
  H      -2.012506      3.548240      7.046606
  H      -3.629865      1.608747      6.717655
  H      -3.522118      1.810240      4.962648
  H      -1.178088      1.096954      6.833563
  H      -1.043062      1.289454      5.067183
  H      -2.840511     -2.582608      5.775880
  H      -0.170028     -3.691058      6.062842
  H      -1.294471     -3.850143      4.682693
  H      -2.945374     -3.681767      7.888332
  H      -3.126709     -5.408002      8.178346
  H      -0.462789     -3.914361      8.428440
  H      -1.510602     -4.221600      9.804402
  H      -0.954106     -6.506326      9.888271
  H       0.500895     -5.942852      9.073236
  H      -1.917217     -7.383275      7.925845
  H      -0.217336     -7.759470      7.692796
  H      -1.082753     -6.808469      5.597948
  H       0.077391     -5.715620      6.318032
  N      -4.626776     -2.551000      4.809008
  N      -4.961044     -1.574324      5.310951
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.446656968689
  N      -2.920378     -3.679577      2.430297
  C      -1.940147     -4.671111      1.940363
  C      -2.018442     -6.009346      2.675259
  N      -3.380026     -6.258839      3.181321
  C      -4.395036     -6.510210      2.137423
  C      -5.764433     -6.263639      2.744541
  N      -5.808615     -4.944805      3.412121
  Mo     -3.999928     -4.270169      4.012216
  N      -3.172076     -5.223833      5.599868
  C      -3.631436     -6.621613      5.609420
  C      -3.392026     -7.300200      4.244518
  H      -4.710197     -6.665548      5.841203
  H      -3.129862     -7.195716      6.400690
  H      -4.190490     -8.022796      4.029911
  H      -2.442384     -7.854611      4.227126
  H      -6.500939     -6.339355      1.925371
  H      -6.003632     -7.081826      3.454357
  H      -4.218425     -5.795770      1.321886
  H      -4.318025     -7.536372      1.733713
  H      -0.902888     -4.297132      2.052565
  H      -2.082933     -4.854785      0.863025
  H      -1.360438     -5.998538      3.553381
  H      -1.681818     -6.830055      2.014231
  C      -1.600719      3.570474      2.111112
  C      -2.870234      3.491674      1.268614
  C      -4.107221      3.121118      2.064385
  O      -3.989205      1.802834      2.659705
  C      -4.347793      0.759780      1.847957
  O      -4.758230      0.898596      0.697957
  N      -4.198608     -0.425826      2.506676
  C      -4.319721     -1.681906      1.796196
  C      -3.013658     -2.499326      1.498972
  C      -3.116835     -2.958738     -0.000697
  C      -1.794576     -2.902276     -0.771268
  C      -1.240196     -1.467383     -0.819299
  C      -1.565796     -0.681184      0.467018
  C      -1.755780     -1.618963      1.659772
  C      -9.385176     -1.232014     11.261243
  C      -9.575741     -2.073226      9.997264
  C      -8.282791     -2.748832      9.582719
  O      -8.562694     -3.588317      8.436390
  C      -7.521544     -3.800661      7.576564
  O      -6.378031     -3.375592      7.734062
  N      -7.952667     -4.529574      6.493521
  C      -6.966874     -5.053617      5.566577
  C      -7.130410     -4.631889      4.082762
  C      -8.319265     -5.395935      3.454466
  C      -8.729688     -4.781196      2.114672
  C      -9.348957     -3.380291      2.326152
  C      -8.887387     -2.767480      3.657967
  C      -7.426917     -3.104729      3.970985
  C      -2.582535      3.413984      6.117018
  C      -2.967724      1.945837      5.910749
  C      -1.722318      1.038325      5.935647
  O      -2.182776     -0.324660      5.755611
  C      -1.241490     -1.301006      5.891499
  O      -0.008737     -1.117710      5.860450
  N      -1.872517     -2.494894      6.153059
  C      -1.199711     -3.741117      5.801847
  C      -1.942990     -4.957843      6.416288
  C      -2.388844     -4.673975      7.872753
  C      -1.195914     -4.676343      8.833437
  C      -0.575426     -6.091028      8.950398
  C      -0.919196     -6.966784      7.728289
  C      -0.919127     -6.151122      6.429694
  H      -1.678875      4.363651      2.868660
  H      -0.728408      3.786266      1.485814
  H      -1.411567      2.623224      2.639184
  H      -2.748795      2.759831      0.457104
  H      -3.071936      4.463608      0.784981
  H      -4.999501      3.148302      1.428280
  H      -4.246171      3.790965      2.922603
  H      -3.795792     -0.399682      3.437548
  H      -4.805915     -1.414992      0.854247
  H      -5.029845     -2.315518      2.340326
  H      -3.578007     -3.956410     -0.047990
  H      -3.815724     -2.286009     -0.515558
  H      -1.945050     -3.286044     -1.790457
  H      -1.047775     -3.561211     -0.308655
  H      -0.152147     -1.512494     -0.970852
  H      -1.653637     -0.934041     -1.685790
  H      -2.484457     -0.096596      0.317532
  H      -0.772211      0.045919      0.682241
  H      -0.872064     -2.267903      1.751634
  H      -1.819150     -1.057318      2.601264
  H      -8.629920     -0.444552     11.109364
  H      -9.054823     -1.855613     12.109737
  H     -10.324207     -0.743119     11.550442
  H      -9.930916     -1.440487      9.165313
  H     -10.345137     -2.844309     10.165368
  H      -7.890073     -3.388396     10.393446
  H      -7.503615     -2.020934      9.314004
  H      -8.891241     -4.920984      6.535831
  H      -6.911997     -6.157679      5.628099
  H      -6.017480     -4.644482      5.930769
  H      -8.101266     -6.469182      3.367180
  H      -9.168087     -5.328629      4.155068
  H      -9.428512     -5.440344      1.577023
  H      -7.830714     -4.694838      1.483903
  H      -9.065044     -2.717906      1.492812
  H     -10.449030     -3.445923      2.311827
  H      -9.530003     -3.121899      4.479632
  H      -9.007331     -1.672477      3.633562
  H      -7.126839     -2.593786      4.893584
  H      -6.792978     -2.699663      3.169450
  H      -3.488379      4.079044      6.087370
  H      -1.882487      3.735972      5.314640
  H      -2.071983      3.570936      7.107928
  H      -3.675805      1.624837      6.711320
  H      -3.495832      1.813761      4.937173
  H      -1.185974      1.108485      6.914217
  H      -0.995109      1.286932      5.130094
  H      -2.818403     -2.571857      5.771511
  H      -0.152843     -3.691326      6.113781
  H      -1.241401     -3.841141      4.696989
  H      -2.926773     -3.718561      7.910484
  H      -3.111035     -5.453921      8.164945
  H      -0.444725     -3.960452      8.459644
  H      -1.497435     -4.303095      9.826016
  H      -0.939705     -6.591738      9.861716
  H       0.516682     -6.010816      9.058699
  H      -1.906404     -7.428528      7.880001
  H      -0.206646     -7.802459      7.639704
  H      -1.077714     -6.810736      5.560220
  H       0.091315     -5.734783      6.299729
  N      -4.631681     -2.556648      4.800962
  N      -4.979817     -1.577384      5.294558
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.449168300420
  N      -2.938016     -3.690423      2.417083
  C      -1.966517     -4.675670      1.919906
  C      -2.032695     -6.003845      2.664334
  N      -3.387093     -6.253269      3.177212
  C      -4.401189     -6.506489      2.137799
  C      -5.769125     -6.267975      2.749201
  N      -5.812045     -4.958513      3.418944
  Mo     -4.005649     -4.276702      4.003282
  N      -3.164758     -5.212408      5.588338
  C      -3.636132     -6.599066      5.608424
  C      -3.395799     -7.283805      4.248327
  H      -4.713355     -6.630794      5.838074
  H      -3.141522     -7.173994      6.402681
  H      -4.193539     -8.010215      4.040852
  H      -2.443366     -7.834135      4.231565
  H      -6.509244     -6.341003      1.932566
  H      -6.004187     -7.089835      3.457015
  H      -4.228400     -5.790396      1.321318
  H      -4.320201     -7.532508      1.734586
  H      -0.930283     -4.298378      2.017380
  H      -2.121391     -4.865123      0.844719
  H      -1.368648     -5.988614      3.537481
  H      -1.698383     -6.825890      2.003448
  C      -1.573143      3.505636      2.238646
  C      -2.831026      3.454711      1.368651
  C      -4.091349      3.088220      2.142020
  O      -3.993395      1.765077      2.721343
  C      -4.346633      0.739718      1.885817
  O      -4.744082      0.893897      0.732952
  N      -4.201681     -0.451699      2.520446
  C      -4.330806     -1.699143      1.801551
  C      -3.024973     -2.506345      1.499649
  C      -3.116518     -2.959494     -0.002367
  C      -1.790274     -2.897681     -0.766117
  C      -1.239008     -1.461931     -0.808271
  C      -1.573419     -0.681378      0.480479
  C      -1.767802     -1.623935      1.670194
  C      -9.416895     -1.184486     11.221239
  C      -9.606513     -2.050506      9.967939
  C      -8.309490     -2.722527      9.558539
  O      -8.583502     -3.586708      8.424352
  C      -7.535494     -3.798041      7.575166
  O      -6.411175     -3.354741      7.737633
  N      -7.942621     -4.544395      6.501422
  C      -6.955457     -5.060673      5.565018
  C      -7.125967     -4.640734      4.084422
  C      -8.308920     -5.412959      3.462756
  C      -8.730711     -4.814372      2.122995
  C      -9.359198     -3.422274      2.334701
  C      -8.896104     -2.799888      3.661841
  C      -7.435027     -3.120617      3.968291
  C      -2.544527      3.396859      6.126480
  C      -2.944818      1.933670      5.928480
  C      -1.736746      1.052697      5.840835
  O      -2.203210     -0.311506      5.687830
  C      -1.256953     -1.285431      5.814161
  O      -0.028412     -1.092698      5.771540
  N      -1.872890     -2.480344      6.095845
  C      -1.208557     -3.731525      5.763970
  C      -1.941464     -4.936689      6.397222
  C      -2.374605     -4.642327      7.853864
  C      -1.175208     -4.630829      8.804350
  C      -0.547932     -6.038238      8.928657
  C      -0.900511     -6.924998      7.720525
  C      -0.916105     -6.126164      6.412928
  H      -1.655234      4.286575      3.009045
  H      -0.681859      3.721692      1.630266
  H      -1.405525      2.549076      2.757176
  H      -2.703828      2.733135      0.546269
  H      -3.011437      4.436012      0.892088
  H      -4.978064      3.128750      1.487182
  H      -4.241150      3.751094      3.011717
  H      -3.810284     -0.437983      3.455095
  H      -4.820014     -1.426019      0.861712
  H      -5.036261     -2.343611      2.341767
  H      -3.574243     -3.958566     -0.054963
  H      -3.816130     -2.286830     -0.520824
  H      -1.935581     -3.278940     -1.787586
  H      -1.043795     -3.557607     -0.299711
  H      -0.147731     -1.503199     -0.955104
  H      -1.650030     -0.927417     -1.677731
  H      -2.493956     -0.098485      0.328191
  H      -0.781223      0.045960      0.700925
  H      -0.881913     -2.271342      1.762143
  H      -1.835821     -1.068759      2.614235
  H      -8.666335     -0.390793     11.053403
  H      -9.078318     -1.792475     12.080740
  H     -10.359489     -0.697277     11.507775
  H      -9.969947     -1.433373      9.125300
  H     -10.371700     -2.827749     10.152452
  H      -7.907596     -3.344729     10.381594
  H      -7.537331     -1.989209      9.273862
  H      -8.873207     -4.943420      6.546079
  H      -6.900900     -6.163482      5.625190
  H      -6.000955     -4.650373      5.920740
  H      -8.082414     -6.483021      3.381358
  H      -9.154957     -5.346936      4.166635
  H      -9.425527     -5.482162      1.594829
  H      -7.839392     -4.723737      1.484927
  H      -9.087456     -2.763955      1.498660
  H     -10.454318     -3.497583      2.327995
  H      -9.529203     -3.155726      4.488133
  H      -9.026712     -1.708637      3.635004
  H      -7.137096     -2.603586      4.887231
  H      -6.808820     -2.715841      3.163689
  H      -3.414756      4.031953      6.203257
  H      -1.940323      3.767101      5.302250
  H      -1.959352      3.528777      7.030180
  H      -3.563289      1.580022      6.753744
  H      -3.539182      1.817753      5.023831
  H      -1.140125      1.114110      6.748678
  H      -1.095855      1.329139      5.003060
  H      -2.821230     -2.571900      5.735199
  H      -0.156869     -3.676912      6.075752
  H      -1.256939     -3.854044      4.663057
  H      -2.917323     -3.690314      7.885634
  H      -3.091450     -5.422571      8.159732
  H      -0.428187     -3.914473      8.420478
  H      -1.472272     -4.252495      9.794256
  H      -0.903102     -6.531502      9.848253
  H       0.546712     -5.954092      9.025556
  H      -1.886285     -7.388350      7.888767
  H      -0.186325     -7.758357      7.634094
  H      -1.082633     -6.793397      5.555601
  H       0.093353     -5.710272      6.265098
  N      -4.629159     -2.552809      4.778350
  N      -4.973979     -1.566790      5.259376
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.451922410464
  N      -2.946444     -3.715577      2.404796
  C      -1.988714     -4.715316      1.906137
  C      -2.054231     -6.034097      2.668065
  N      -3.408145     -6.275069      3.190661
  C      -4.433250     -6.538172      2.160660
  C      -5.796175     -6.288024      2.776461
  N      -5.821999     -4.974628      3.439698
  Mo     -4.009596     -4.285581      3.998759
  N      -3.156461     -5.202181      5.586937
  C      -3.650710     -6.585082      5.627449
  C      -3.412644     -7.291788      4.276714
  H      -4.730146     -6.597353      5.851162
  H      -3.169886     -7.157721      6.431630
  H      -4.208316     -8.025618      4.082829
  H      -2.458566     -7.837566      4.265597
  H      -6.540493     -6.361579      1.964748
  H      -6.034600     -7.102484      3.487200
  H      -4.263387     -5.832658      1.336424
  H      -4.360405     -7.568024      1.766794
  H      -0.948559     -4.343861      1.985652
  H      -2.157602     -4.919331      0.836547
  H      -1.386195     -6.007413      3.537786
  H      -1.723422     -6.865275      2.015937
  C      -1.626099      3.564224      2.169296
  C      -2.898683      3.504181      1.333879
  C      -4.134933      3.109484      2.127410
  O      -4.010565      1.780900      2.693156
  C      -4.347220      0.748353      1.855710
  O      -4.749914      0.897515      0.704876
  N      -4.195300     -0.440893      2.494179
  C      -4.319348     -1.695482      1.781749
  C      -3.013150     -2.517356      1.495141
  C      -3.094440     -2.943093     -0.020121
  C      -1.754617     -2.885638     -0.766775
  C      -1.174405     -1.453019     -0.779205
  C      -1.511571     -0.688290      0.519033
  C      -1.739361     -1.651436      1.695079
  C      -9.497620     -1.297823     11.276528
  C      -9.660967     -2.080026      9.987911
  C      -8.367904     -2.763994      9.584369
  O      -8.628086     -3.566118      8.414104
  C      -7.562524     -3.777961      7.583525
  O      -6.419097     -3.380926      7.786512
  N      -7.961492     -4.515105      6.503958
  C      -6.974869     -5.042243      5.582347
  C      -7.135702     -4.632054      4.096983
  C      -8.327976     -5.396825      3.481020
  C      -8.741759     -4.803625      2.134209
  C      -9.354584     -3.398208      2.327966
  C      -8.886647     -2.769755      3.649100
  C      -7.427217     -3.107845      3.962667
  C      -2.471526      3.391216      6.105265
  C      -2.884839      1.943490      5.891217
  C      -1.672920      1.042833      5.840418
  O      -2.151835     -0.311153      5.685074
  C      -1.217879     -1.290941      5.814608
  O      -0.011921     -1.106237      5.762016
  N      -1.842292     -2.483969      6.081805
  C      -1.184619     -3.739834      5.759858
  C      -1.928854     -4.934731      6.392914
  C      -2.353516     -4.627784      7.845757
  C      -1.149104     -4.611988      8.782751
  C      -0.517966     -6.014341      8.911653
  C      -0.881217     -6.911778      7.720927
  C      -0.908459     -6.129753      6.408261
  H      -1.699857      4.335645      2.948885
  H      -0.752177      3.801393      1.546391
  H      -1.438202      2.603074      2.667092
  H      -2.781752      2.793887      0.503032
  H      -3.098452      4.487606      0.878261
  H      -5.032211      3.144089      1.498389
  H      -4.270950      3.762003      3.000504
  H      -3.825190     -0.420586      3.452235
  H      -4.791254     -1.419946      0.829855
  H      -5.044037     -2.325083      2.321509
  H      -3.569834     -3.935988     -0.095739
  H      -3.777257     -2.250469     -0.538191
  H      -1.894031     -3.246578     -1.800027
  H      -1.024278     -3.567086     -0.299220
  H      -0.079680     -1.508483     -0.911866
  H      -1.566810     -0.894190     -1.648830
  H      -2.421492     -0.086150      0.360753
  H      -0.705007      0.024404      0.764293
  H      -0.863441     -2.314277      1.791767
  H      -1.810636     -1.108926      2.648500
  H      -8.726143     -0.529250     11.176591
  H      -9.206081     -1.952606     12.096787
  H     -10.436663     -0.800090     11.558652
  H      -9.979527     -1.417066      9.180399
  H     -10.447925     -2.834493     10.107304
  H      -8.007334     -3.427052     10.378839
  H      -7.572364     -2.046399      9.355735
  H      -8.896696     -4.901406      6.537703
  H      -6.933741     -6.141129      5.651166
  H      -6.020183     -4.638548      5.943457
  H      -8.112363     -6.471897      3.411187
  H      -9.175569     -5.315207      4.182847
  H      -9.445398     -5.467937      1.612867
  H      -7.846235     -4.730946      1.495680
  H      -9.069967     -2.749656      1.484993
  H     -10.454581     -3.457529      2.318086
  H      -9.527875     -3.110030      4.477886
  H      -9.003318     -1.676206      3.609156
  H      -7.123479     -2.584503      4.874862
  H      -6.793026     -2.719302      3.153763
  H      -3.347397      4.044044      6.145133
  H      -1.818127      3.745558      5.292550
  H      -1.922309      3.511430      7.044100
  H      -3.545918      1.603315      6.705768
  H      -3.450894      1.841943      4.958202
  H      -1.096666      1.099254      6.774839
  H      -0.997839      1.300460      5.006999
  H      -2.791668     -2.560102      5.715913
  H      -0.138696     -3.690102      6.086172
  H      -1.218396     -3.866554      4.662400
  H      -2.892862     -3.673660      7.872124
  H      -3.069351     -5.399856      8.162293
  H      -0.408220     -3.900909      8.390509
  H      -1.440561     -4.227300      9.768721
  H      -0.860950     -6.495917      9.837158
  H       0.575867     -5.929864      8.993261
  H      -1.863514     -7.371601      7.904914
  H      -0.167669     -7.745381      7.635485
  H      -1.087254     -6.802991      5.562759
  H       0.101178     -5.722582      6.244144
  N      -4.624033     -2.553403      4.764393
  N      -4.965753     -1.560233      5.235057
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.452875099511
  N      -2.964626     -3.706777      2.385318
  C      -2.014105     -4.703753      1.847198
  C      -2.041687     -6.029455      2.607800
  N      -3.384065     -6.291264      3.162704
  C      -4.432816     -6.557076      2.151068
  C      -5.788379     -6.327220      2.802794
  N      -5.812682     -5.021450      3.492570
  Mo     -3.987250     -4.308703      4.003576
  N      -3.077233     -5.234885      5.565455
  C      -3.572151     -6.619243      5.603449
  C      -3.350150     -7.316202      4.243938
  H      -4.648457     -6.633119      5.837635
  H      -3.081221     -7.196498      6.399331
  H      -4.136801     -8.062938      4.062943
  H      -2.385551     -7.845632      4.210898
  H      -6.549240     -6.392488      2.002849
  H      -6.003321     -7.158313      3.506237
  H      -4.291304     -5.839981      1.329213
  H      -4.354899     -7.581948      1.743682
  H      -0.970751     -4.326715      1.891378
  H      -2.217577     -4.905127      0.781737
  H      -1.352111     -5.997210      3.461179
  H      -1.715756     -6.852906      1.942911
  C      -1.586244      3.561690      2.262117
  C      -2.843653      3.513796      1.390286
  C      -4.106138      3.128522      2.158805
  O      -4.007426      1.800403      2.729608
  C      -4.350305      0.771880      1.897286
  O      -4.748518      0.926265      0.747808
  N      -4.196791     -0.421152      2.533421
  C      -4.345698     -1.667621      1.814334
  C      -3.051621     -2.491196      1.499297
  C      -3.161386     -2.893309     -0.018030
  C      -1.843020     -2.824514     -0.787229
  C      -1.274880     -1.390287     -0.784683
  C      -1.587270     -0.646855      0.531046
  C      -1.783933     -1.625287      1.689055
  C      -9.692895     -0.968495     11.009541
  C      -9.801756     -1.923438      9.806480
  C      -8.464928     -2.568025      9.488068
  O      -8.664457     -3.504067      8.395204
  C      -7.573707     -3.759994      7.602630
  O      -6.449533     -3.295987      7.782259
  N      -7.945917     -4.564808      6.557499
  C      -6.947070     -5.094899      5.650206
  C      -7.120925     -4.693357      4.164243
  C      -8.311432     -5.473206      3.561890
  C      -8.746028     -4.885194      2.220332
  C      -9.368947     -3.484774      2.419260
  C      -8.894774     -2.849627      3.734784
  C      -7.430760     -3.173026      4.032378
  C      -2.531298      3.388774      6.129206
  C      -2.889386      1.908672      5.940698
  C      -1.644140      1.023228      5.908017
  O      -2.098654     -0.344669      5.755578
  C      -1.158349     -1.316575      5.887625
  O       0.040416     -1.119579      5.863638
  N      -1.778709     -2.520051      6.104391
  C      -1.109706     -3.764545      5.759284
  C      -1.845193     -4.979141      6.366010
  C      -2.258715     -4.711968      7.833058
  C      -1.049540     -4.720887      8.767428
  C      -0.412620     -6.128760      8.848903
  C      -0.783926     -6.995956      7.631926
  C      -0.824977     -6.176835      6.339293
  H      -1.675107      4.331627      3.047639
  H      -0.690530      3.793950      1.658826
  H      -1.417121      2.599464      2.762239
  H      -2.711957      2.805142      0.555221
  H      -3.025909      4.497806      0.932266
  H      -4.991639      3.172578      1.510501
  H      -4.255455      3.779664      3.032465
  H      -3.834797     -0.413063      3.479860
  H      -4.822081     -1.377767      0.876725
  H      -5.072987     -2.287459      2.349706
  H      -3.636360     -3.884463     -0.102047
  H      -3.850488     -2.194981     -0.507873
  H      -2.000900     -3.171294     -1.819833
  H      -1.105217     -3.508091     -0.348433
  H      -0.190570     -1.437525     -0.943687
  H      -1.688281     -0.823382     -1.629099
  H      -2.497191     -0.050637      0.405177
  H      -0.784761      0.065760      0.771536
  H      -0.908887     -2.285805      1.755721
  H      -1.839486     -1.094682      2.650161
  H      -8.972749     -0.154429     10.817520
  H      -9.357676     -1.509199     11.922019
  H     -10.662277     -0.503885     11.229327
  H     -10.161205     -1.373142      8.910234
  H     -10.538487     -2.718478     10.014031
  H      -8.068574     -3.128534     10.360970
  H      -7.712476     -1.822785      9.191577
  H      -8.881414     -4.963069      6.592669
  H      -6.899199     -6.195115      5.728520
  H      -5.997145     -4.678937      6.008991
  H      -8.086799     -6.545852      3.489604
  H      -9.150265     -5.399565      4.272452
  H      -9.448500     -5.557394      1.707157
  H      -7.859846     -4.805193      1.571373
  H      -9.097567     -2.834728      1.573471
  H     -10.467819     -3.553792      2.419027
  H      -9.523658     -3.193739      4.569814
  H      -9.021760     -1.756735      3.695547
  H      -7.122078     -2.644565      4.940660
  H      -6.810556     -2.780831      3.215614
  H      -3.446616      4.022622      6.142633
  H      -1.886066      3.741110      5.306036
  H      -1.983214      3.561462      7.085453
  H      -3.551216      1.571877      6.760604
  H      -3.451439      1.768021      4.998879
  H      -1.060825      1.107198      6.845892
  H      -0.973423      1.282452      5.069211
  H      -2.729946     -2.580555      5.737128
  H      -0.074701     -3.709467      6.094453
  H      -1.125848     -3.871535      4.656904
  H      -2.798466     -3.757948      7.889786
  H      -2.971748     -5.495251      8.131983
  H      -0.314167     -3.991555      8.396493
  H      -1.338169     -4.368514      9.770037
  H      -0.745508     -6.639910      9.764312
  H       0.679978     -6.041800      8.925352
  H      -1.762167     -7.465129      7.809990
  H      -0.069927     -7.826074      7.517600
  H      -1.017275     -6.829843      5.474954
  H       0.181980     -5.766606      6.174575
  N      -4.603786     -2.592869      4.799155
  N      -4.949722     -1.614598      5.286331
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.454977098545
  N      -2.969355     -3.709476      2.385530
  C      -2.032324     -4.709272      1.839246
  C      -2.051005     -6.025192      2.610764
  N      -3.389592     -6.283664      3.168789
  C      -4.436454     -6.550378      2.160334
  C      -5.789023     -6.317714      2.809657
  N      -5.806977     -5.016823      3.504134
  Mo     -3.986390     -4.303192      4.003673
  N      -3.074747     -5.218864      5.561879
  C      -3.587278     -6.595378      5.606541
  C      -3.355908     -7.300569      4.255150
  H      -4.665761     -6.593790      5.827859
  H      -3.113390     -7.175612      6.411242
  H      -4.136046     -8.053897      4.076466
  H      -2.388053     -7.822373      4.228975
  H      -6.547300     -6.375868      2.009359
  H      -6.008928     -7.151932      3.507259
  H      -4.293482     -5.835942      1.338230
  H      -4.359336     -7.576302      1.755912
  H      -0.989037     -4.333651      1.862709
  H      -2.253908     -4.918844      0.778237
  H      -1.359899     -5.984434      3.461783
  H      -1.725048     -6.852543      1.950982
  C      -1.635023      3.574117      2.113100
  C      -2.924437      3.518219      1.318991
  C      -4.129307      3.144488      2.147733
  O      -4.001694      1.819266      2.725105
  C      -4.344764      0.785219      1.899094
  O      -4.754455      0.934507      0.751837
  N      -4.172440     -0.408914      2.532154
  C      -4.331780     -1.657033      1.816120
  C      -3.039045     -2.490352      1.507758
  C      -3.132748     -2.898436     -0.008690
  C      -1.798892     -2.860077     -0.757746
  C      -1.211130     -1.437288     -0.764817
  C      -1.535953     -0.677293      0.536926
  C      -1.762297     -1.639533      1.705028
  C      -9.723329     -1.088397     11.086946
  C      -9.837323     -1.993029      9.856932
  C      -8.504549     -2.632210      9.517219
  O      -8.707481     -3.533073      8.401066
  C      -7.608927     -3.771502      7.617460
  O      -6.488400     -3.316203      7.827559
  N      -7.960720     -4.566751      6.561586
  C      -6.954003     -5.082447      5.649516
  C      -7.116460     -4.669770      4.162748
  C      -8.317923     -5.432441      3.551701
  C      -8.743247     -4.833146      2.208673
  C      -9.347629     -3.423818      2.409162
  C      -8.867352     -2.800807      3.730552
  C      -7.406187     -3.143334      4.033492
  C      -2.491199      3.400671      6.135483
  C      -2.857532      1.925035      5.943882
  C      -1.625441      1.040063      5.880159
  O      -2.085467     -0.327416      5.735818
  C      -1.142288     -1.305733      5.886884
  O       0.070311     -1.112464      5.891369
  N      -1.770216     -2.508730      6.093677
  C      -1.103589     -3.757495      5.764891
  C      -1.848468     -4.970157      6.369164
  C      -2.265227     -4.710012      7.838133
  C      -1.058356     -4.727428      8.781935
  C      -0.422611     -6.137315      8.855957
  C      -0.797377     -6.998365      7.633931
  C      -0.835852     -6.175409      6.340619
  H      -1.679099      4.357511      2.875161
  H      -0.787409      3.790703      1.466760
  H      -1.439719      2.618264      2.623309
  H      -2.839379      2.799450      0.499745
  H      -3.128441      4.500225      0.857421
  H      -5.037724      3.182761      1.547080
  H      -4.232509      3.804990      3.009904
  H      -3.819109     -0.399826      3.479404
  H      -4.802541     -1.363890      0.874897
  H      -5.068140     -2.271720      2.349738
  H      -3.621953     -3.880870     -0.090404
  H      -3.805735     -2.192005     -0.516993
  H      -1.946675     -3.213282     -1.788112
  H      -1.075717     -3.550371     -0.298616
  H      -0.121259     -1.500986     -0.907233
  H      -1.606112     -0.873979     -1.623100
  H      -2.440159     -0.068750      0.389385
  H      -0.726388      0.024321      0.777994
  H      -0.892622     -2.309861      1.790327
  H      -1.825448     -1.101446      2.658632
  H      -8.994800     -0.278395     10.923967
  H      -9.395452     -1.659547     11.973366
  H     -10.689891     -0.624243     11.322796
  H     -10.190022     -1.412348      8.986197
  H     -10.581701     -2.785991     10.035097
  H      -8.111419     -3.215309     10.370261
  H      -7.748171     -1.883511      9.240478
  H      -8.895597     -4.966750      6.582704
  H      -6.912520     -6.184954      5.716013
  H      -6.001295     -4.671310      6.015607
  H      -8.106869     -6.508274      3.478435
  H      -9.159506     -5.350920      4.259762
  H      -9.456673     -5.495401      1.692864
  H      -7.855286     -4.762373      1.559924
  H      -9.063736     -2.772519      1.565779
  H     -10.449233     -3.478569      2.403675
  H      -9.503780     -3.142576      4.563298
  H      -8.980203     -1.705144      3.695010
  H      -7.092473     -2.621464      4.945849
  H      -6.776473     -2.754548      3.219835
  H      -3.396470      4.027310      6.180667
  H      -1.871581      3.768474      5.307184
  H      -1.922726      3.562616      7.069002
  H      -3.501486      1.581209      6.768798
  H      -3.434581      1.793977      5.015576
  H      -1.021526      1.121121      6.796449
  H      -0.981148      1.304820      5.029347
  H      -2.717969     -2.565574      5.722072
  H      -0.068714     -3.704547      6.119025
  H      -1.107455     -3.871870      4.660638
  H      -2.803233     -3.754991      7.895428
  H      -2.984242     -5.494684      8.131301
  H      -0.317121     -3.991197      8.423002
  H      -1.353633     -4.386263      9.787487
  H      -0.756525     -6.655091      9.770331
  H       0.672696     -6.051434      8.932990
  H      -1.779445     -7.466713      7.810131
  H      -0.085304     -7.830845      7.518734
  H      -1.039253     -6.826462      5.477193
  H       0.175843     -5.772676      6.169754
  N      -4.598096     -2.581649      4.786672
  N      -4.945732     -1.595911      5.262409
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.452680966225
  N      -2.992680     -3.727074      2.373426
  C      -2.063729     -4.728356      1.836842
  C      -2.081028     -6.030787      2.622307
  N      -3.417012     -6.283809      3.179000
  C      -4.456207     -6.562403      2.173786
  C      -5.807353     -6.327204      2.814151
  N      -5.824450     -5.028008      3.495896
  Mo     -4.012297     -4.303743      3.987108
  N      -3.101526     -5.190504      5.554235
  C      -3.624838     -6.558497      5.616876
  C      -3.387652     -7.283319      4.278451
  H      -4.703715     -6.545364      5.830659
  H      -3.162432     -7.131145      6.432573
  H      -4.164743     -8.041630      4.107197
  H      -2.419069     -7.801185      4.262430
  H      -6.561587     -6.390277      2.014950
  H      -6.030787     -7.156452      3.514675
  H      -4.309338     -5.857138      1.346294
  H      -4.375953     -7.592283      1.781738
  H      -1.026020     -4.353016      1.853166
  H      -2.286663     -4.949619      0.782073
  H      -1.394302     -5.977510      3.474662
  H      -1.751185     -6.865615      1.974453
  C      -1.608889      3.491248      2.301165
  C      -2.840916      3.443722      1.360151
  C      -4.153487      3.113172      2.088733
  O      -4.084453      1.805232      2.708933
  C      -4.381814      0.761760      1.864589
  O      -4.731868      0.893127      0.684666
  N      -4.222081     -0.423819      2.504642
  C      -4.348332     -1.680992      1.793013
  C      -3.042012     -2.504563      1.502878
  C      -3.098221     -2.891874     -0.027698
  C      -1.741198     -2.833872     -0.748252
  C      -1.154971     -1.406688     -0.723498
  C      -1.514542     -0.667777      0.586604
  C      -1.766573     -1.650511      1.740652
  C      -9.637026     -1.213196     11.188810
  C      -9.793601     -2.047353      9.929727
  C      -8.481811     -2.693511      9.533914
  O      -8.719706     -3.540705      8.390135
  C      -7.629921     -3.760884      7.598960
  O      -6.513432     -3.325807      7.821406
  N      -7.976141     -4.551273      6.546901
  C      -6.973316     -5.063517      5.630621
  C      -7.133095     -4.663996      4.141044
  C      -8.335185     -5.430573      3.541353
  C      -8.765922     -4.851425      2.193513
  C      -9.369452     -3.442882      2.381465
  C      -8.884152     -2.804498      3.692449
  C      -7.422985     -3.142299      3.993547
  C      -2.410950      3.401057      6.099298
  C      -2.822012      1.955861      5.885820
  C      -1.617385      1.052124      5.807889
  O      -2.104479     -0.297909      5.660433
  C      -1.166193     -1.283232      5.812981
  O       0.061118     -1.097925      5.831315
  N      -1.799607     -2.480488      6.030279
  C      -1.137033     -3.734427      5.733017
  C      -1.879501     -4.931787      6.358314
  C      -2.291787     -4.645298      7.820429
  C      -1.080434     -4.635904      8.752765
  C      -0.430670     -6.032003      8.850697
  C      -0.806689     -6.918924      7.655324
  C      -0.861052     -6.127867      6.346530
  H      -1.721373      4.286720      3.068858
  H      -0.676741      3.687892      1.728293
  H      -1.469773      2.538119      2.839285
  H      -2.680761      2.702180      0.543511
  H      -2.993937      4.421026      0.856853
  H      -5.022574      3.143913      1.381858
  H      -4.343437      3.806576      2.948687
  H      -3.907661     -0.405961      3.491331
  H      -4.809566     -1.398410      0.835103
  H      -5.081500     -2.306761      2.321787
  H      -3.584265     -3.874904     -0.136986
  H      -3.764282     -2.180093     -0.543785
  H      -1.863454     -3.173853     -1.792448
  H      -1.025216     -3.528035     -0.279218
  H      -0.056441     -1.461285     -0.841764
  H      -1.533633     -0.833082     -1.589390
  H      -2.421760     -0.061979      0.424466
  H      -0.711116      0.036662      0.859917
  H      -0.894068     -2.318797      1.836082
  H      -1.852309     -1.128160      2.705307
  H      -8.891480     -0.418332     11.047916
  H      -9.310792     -1.825885     12.028748
  H     -10.590097     -0.740968     11.468801
  H     -10.145443     -1.426745      9.102689
  H     -10.554755     -2.827818     10.088384
  H      -8.091220     -3.314371     10.347648
  H      -7.713348     -1.951212      9.275361
  H      -8.906283     -4.948817      6.567924
  H      -6.937191     -6.164708      5.700811
  H      -6.016281     -4.656802      5.990166
  H      -8.123783     -6.506042      3.481824
  H      -9.175982     -5.338504      4.250668
  H      -9.480991     -5.519522      1.692108
  H      -7.883203     -4.789283      1.537363
  H      -9.091125     -2.804088      1.530044
  H     -10.468436     -3.497119      2.383588
  H      -9.516341     -3.135520      4.532101
  H      -8.998295     -1.711584      3.644776
  H      -7.108096     -2.609736      4.897755
  H      -6.795211     -2.765182      3.173792
  H      -3.286267      4.044823      6.159303
  H      -1.777227      3.770385      5.278177
  H      -1.849180      3.517536      7.024989
  H      -3.469911      1.610548      6.706368
  H      -3.400751      1.860559      4.960619
  H      -1.014102      1.107129      6.723855
  H      -0.967966      1.311256      4.953880
  H      -2.746490     -2.542066      5.662473
  H      -0.098064     -3.676957      6.094382
  H      -1.136772     -3.880142      4.634237
  H      -2.834880     -3.694165      7.858723
  H      -3.004772     -5.424867      8.134920
  H      -0.347356     -3.903518      8.375628
  H      -1.374592     -4.278791      9.748870
  H      -0.752138     -6.531568      9.777652
  H       0.665736     -5.935529      8.913777
  H      -1.783962     -7.390550      7.851503
  H      -0.088227     -7.746012      7.552208
  H      -1.066887     -6.794619      5.503246
  H       0.146946     -5.723420      6.155269
  N      -4.617358     -2.561007      4.736862
  N      -4.966208     -1.556936      5.184602
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.456415431842
  N      -3.009578     -3.728678      2.345330
  C      -2.098201     -4.736620      1.770494
  C      -2.086228     -6.042552      2.557636
  N      -3.410423     -6.302524      3.155590
  C      -4.478292     -6.596741      2.173828
  C      -5.819609     -6.361060      2.846864
  N      -5.824292     -5.058628      3.532874
  Mo     -4.001003     -4.310226      3.987968
  N      -3.045046     -5.207642      5.538264
  C      -3.555093     -6.583650      5.607288
  C      -3.339018     -7.304238      4.258799
  H      -4.629023     -6.580773      5.840137
  H      -3.073234     -7.151860      6.413982
  H      -4.106874     -8.077439      4.106249
  H      -2.359726     -7.804387      4.219673
  H      -6.594283     -6.424360      2.063185
  H      -6.026270     -7.190446      3.553201
  H      -4.354718     -5.897202      1.334839
  H      -4.402637     -7.629149      1.787768
  H      -1.056753     -4.364599      1.747306
  H      -2.361070     -4.956593      0.722628
  H      -1.376596     -5.982819      3.391905
  H      -1.768339     -6.876057      1.901695
  C      -1.573758      3.502539      2.297718
  C      -2.837442      3.492713      1.436958
  C      -4.102039      3.123519      2.213276
  O      -4.022880      1.793739      2.776879
  C      -4.350716      0.779671      1.921904
  O      -4.741367      0.948162      0.771349
  N      -4.192437     -0.415572      2.535919
  C      -4.358300     -1.656956      1.813607
  C      -3.071407     -2.494154      1.490083
  C      -3.169117     -2.855835     -0.040714
  C      -1.831445     -2.813994     -0.785055
  C      -1.223380     -1.394066     -0.752804
  C      -1.545548     -0.663519      0.569149
  C      -1.786928     -1.655629      1.712915
  C      -9.864381     -1.002914     10.979517
  C      -9.947631     -1.927167      9.765426
  C      -8.599416     -2.546015      9.450159
  O      -8.772412     -3.471247      8.349807
  C      -7.652394     -3.721775      7.601762
  O      -6.548120     -3.252144      7.823835
  N      -7.968337     -4.559452      6.574892
  C      -6.953241     -5.079861      5.680137
  C      -7.128718     -4.706720      4.187495
  C      -8.317388     -5.503722      3.612246
  C      -8.775106     -4.954586      2.266569
  C      -9.403166     -3.558972      2.447322
  C      -8.917120     -2.892851      3.740949
  C      -7.450352     -3.197623      4.023723
  C      -2.361703      3.357428      6.214256
  C      -2.769937      1.920231      5.975956
  C      -1.560139      1.023452      5.890514
  O      -2.049526     -0.319147      5.721463
  C      -1.120190     -1.294138      5.841646
  O       0.093776     -1.098146      5.863956
  N      -1.748332     -2.496158      6.028719
  C      -1.083796     -3.743891      5.712694
  C      -1.815268     -4.947878      6.330794
  C      -2.213675     -4.668397      7.796682
  C      -0.995297     -4.645307      8.709277
  C      -0.322074     -6.028134      8.790698
  C      -0.703740     -6.920100      7.604599
  C      -0.788562     -6.134422      6.299038
  H      -1.638885      4.263125      3.090866
  H      -0.677117      3.726155      1.690637
  H      -1.422150      2.530014      2.783440
  H      -2.726212      2.791961      0.593996
  H      -3.001043      4.486574      0.991636
  H      -4.993680      3.186369      1.570354
  H      -4.235855      3.773402      3.093271
  H      -3.873489     -0.416045      3.504061
  H      -4.827782     -1.354312      0.871686
  H      -5.096765     -2.276374      2.343251
  H      -3.678590     -3.827037     -0.156157
  H      -3.826750     -2.120895     -0.529648
  H      -1.980631     -3.138973     -1.827613
  H      -1.120303     -3.527007     -0.340324
  H      -0.131913     -1.464184     -0.892492
  H      -1.609924     -0.803218     -1.601053
  H      -2.443833     -0.043398      0.431990
  H      -0.729224      0.027913      0.835764
  H      -0.923011     -2.335487      1.787703
  H      -1.850293     -1.138972      2.681117
  H      -9.149373     -0.183995     10.811144
  H      -9.537168     -1.552876     11.873044
  H     -10.842587     -0.552420     11.199218
  H     -10.301330     -1.369947      8.884626
  H     -10.679364     -2.730087      9.951618
  H      -8.206786     -3.105227     10.315482
  H      -7.854106     -1.787794      9.169859
  H      -8.898065     -4.959961      6.587220
  H      -6.907641     -6.178240      5.769676
  H      -5.998985     -4.661629      6.031310
  H      -8.084476     -6.573467      3.561013
  H      -9.149237     -5.419286      4.330461
  H      -9.479799     -5.642142      1.785350
  H      -7.905229     -4.885559      1.597025
  H      -9.149744     -2.929944      1.586456
  H     -10.496142     -3.633508      2.466232
  H      -9.529659     -3.221443      4.591590
  H      -9.053775     -1.805507      3.681722
  H      -7.135962     -2.645836      4.913567
  H      -6.844267     -2.824651      3.190484
  H      -3.242898      3.997298      6.272935
  H      -1.715319      3.737153      5.401632
  H      -1.811086      3.461933      7.149141
  H      -3.427663      1.562860      6.787374
  H      -3.341543      1.838493      5.045882
  H      -0.960147      1.066290      6.810388
  H      -0.902512      1.293018      5.040203
  H      -2.700588     -2.546296      5.669751
  H      -0.049350     -3.683662      6.069815
  H      -1.082220     -3.882475      4.614133
  H      -2.765645     -3.723393      7.844087
  H      -2.911795     -5.452712      8.118530
  H      -0.283029     -3.903129      8.327663
  H      -1.284029     -4.297048      9.709332
  H      -0.616278     -6.529960      9.721514
  H       0.769644     -5.915313      8.830457
  H      -1.668184     -7.402683      7.817604
  H       0.022586     -7.736538      7.488951
  H      -1.003708     -6.802593      5.461600
  H       0.209567     -5.724145      6.088272
  N      -4.595436     -2.573570      4.756277
  N      -4.938899     -1.576122      5.216291
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.455402247188
  N      -2.994817     -3.733650      2.365709
  C      -2.094091     -4.747339      1.774006
  C      -2.075413     -6.056399      2.558263
  N      -3.397801     -6.317158      3.161881
  C      -4.470515     -6.600305      2.181591
  C      -5.808349     -6.362937      2.860732
  N      -5.804113     -5.061980      3.562496
  Mo     -3.978040     -4.323658      4.011587
  N      -3.017023     -5.237538      5.547907
  C      -3.538424     -6.615499      5.607825
  C      -3.325881     -7.328266      4.255768
  H      -4.615229     -6.606344      5.838684
  H      -3.060646     -7.194691      6.412155
  H      -4.093864     -8.098666      4.098333
  H      -2.347969     -7.829517      4.210923
  H      -6.583423     -6.414067      2.076617
  H      -6.017507     -7.199630      3.558286
  H      -4.348798     -5.894425      1.349464
  H      -4.397988     -7.629861      1.785863
  H      -1.049872     -4.378316      1.736293
  H      -2.373807     -4.965346      0.728792
  H      -1.360191     -5.998928      3.388470
  H      -1.763157     -6.888345      1.897700
  C      -1.628603      3.590947      2.145432
  C      -2.915359      3.536441      1.332528
  C      -4.138294      3.170396      2.148309
  O      -4.020216      1.847919      2.739593
  C      -4.339722      0.802016      1.912712
  O      -4.739283      0.941238      0.757794
  N      -4.159219     -0.389751      2.552578
  C      -4.335385     -1.640580      1.843713
  C      -3.050239     -2.486330      1.519038
  C      -3.149114     -2.841013     -0.012125
  C      -1.813833     -2.808568     -0.756959
  C      -1.201033     -1.394142     -0.719911
  C      -1.517358     -0.666346      0.603314
  C      -1.761480     -1.657329      1.744679
  C      -9.932246     -1.020839     10.983991
  C      -9.990103     -1.946590      9.769383
  C      -8.633253     -2.557384      9.473147
  O      -8.786511     -3.479138      8.368665
  C      -7.652642     -3.735514      7.637168
  O      -6.538479     -3.271880      7.881392
  N      -7.963788     -4.569522      6.601007
  C      -6.947583     -5.088498      5.709647
  C      -7.109962     -4.689766      4.216133
  C      -8.330475     -5.442562      3.619224
  C      -8.762086     -4.841759      2.273813
  C      -9.342092     -3.416906      2.464973
  C      -8.839769     -2.791912      3.778200
  C      -7.378005     -3.157274      4.072021
  C      -2.521965      3.439933      6.074232
  C      -2.835249      1.923885      5.932032
  C      -1.584287      1.049674      5.855961
  O      -2.025594     -0.338221      5.753327
  C      -1.080578     -1.324547      5.912782
  O       0.119998     -1.136796      5.930691
  N      -1.710950     -2.531235      6.078006
  C      -1.039843     -3.777491      5.752650
  C      -1.781921     -5.000152      6.346712
  C      -2.181304     -4.760149      7.824372
  C      -0.963279     -4.784157      8.758039
  C      -0.308564     -6.190309      8.798062
  C      -0.701986     -7.042134      7.572937
  C      -0.770620     -6.208291      6.285659
  H      -1.682909      4.373303      2.916772
  H      -0.768066      3.809732      1.509235
  H      -1.437907      2.632080      2.649791
  H      -2.821785      2.815420      0.508848
  H      -3.112831      4.518654      0.869857
  H      -5.042785      3.205155      1.533554
  H      -4.253409      3.841195      3.007891
  H      -3.839363     -0.379692      3.516087
  H      -4.805712     -1.341517      0.903482
  H      -5.077991     -2.250173      2.375424
  H      -3.665874     -3.806620     -0.131044
  H      -3.801021     -2.101020     -0.496596
  H      -1.966585     -3.128531     -1.798474
  H      -1.106881     -3.525201     -0.317293
  H      -0.113660     -1.468520     -0.863068
  H      -1.586962     -0.801236     -1.561755
  H      -2.411983     -0.043919      0.469908
  H      -0.699218      0.018729      0.866871
  H      -0.902877     -2.342298      1.816873
  H      -1.820483     -1.142359      2.712969
  H      -9.220130     -0.198815     10.825838
  H      -9.614206     -1.567605     11.886590
  H     -10.915192     -0.576256     11.187324
  H     -10.334628     -1.389818      8.882154
  H     -10.718720     -2.752276      9.941956
  H      -8.246672     -3.113660     10.344708
  H      -7.890409     -1.795437      9.202980
  H      -8.901075     -4.963684      6.598831
  H      -6.913642     -6.189676      5.786759
  H      -5.992602     -4.680043      6.072619
  H      -8.134993     -6.523526      3.552176
  H      -9.166297     -5.345603      4.332921
  H      -9.495395     -5.497522      1.771152
  H      -7.879711     -4.791140      1.612235
  H      -9.050999     -2.774145      1.612109
  H     -10.449259     -3.452064      2.465987
  H      -9.476577     -3.117467      4.620339
  H      -8.934209     -1.692391      3.733279
  H      -7.043708     -2.630559      4.976079
  H      -6.748848     -2.786070      3.246017
  H      -3.453752      4.045420      6.117999
  H      -1.945674      3.801590      5.223703
  H      -1.932080      3.662428      6.999192
  H      -3.435574      1.586617      6.779315
  H      -3.439078      1.745149      5.023153
  H      -0.945715      1.167984      6.747621
  H      -0.985235      1.299906      4.980769
  H      -2.660983     -2.572655      5.712046
  H      -0.011622     -3.720103      6.118386
  H      -1.025708     -3.900202      4.648264
  H      -2.722987     -3.806486      7.897207
  H      -2.895047     -5.551834      8.116883
  H      -0.233568     -4.028924      8.411003
  H      -1.255835     -4.468953      9.773756
  H      -0.615035     -6.725332      9.713402
  H       0.788154     -6.092242      8.851513
  H      -1.678636     -7.519497      7.762152
  H       0.013330     -7.870721      7.437697
  H      -1.003160     -6.854993      5.423904
  H       0.237983     -5.807610      6.086791
  N      -4.571793     -2.606225      4.807173
  N      -4.912206     -1.625032      5.286643
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.458953796006
  N      -3.023858     -3.741684      2.344190
  C      -2.133868     -4.755401      1.744644
  C      -2.090823     -6.051353      2.546295
  N      -3.404180     -6.319347      3.160423
  C      -4.480147     -6.616426      2.192743
  C      -5.812785     -6.388610      2.883065
  N      -5.810162     -5.090389      3.578661
  Mo     -3.987948     -4.329379      3.998078
  N      -3.003749     -5.221362      5.530528
  C      -3.531355     -6.593679      5.606143
  C      -3.317867     -7.318585      4.262386
  H      -4.607741     -6.577257      5.834889
  H      -3.058209     -7.166356      6.416842
  H      -4.077851     -8.099384      4.115714
  H      -2.334707     -7.808401      4.218388
  H      -6.594257     -6.445623      2.107547
  H      -6.010613     -7.224613      3.585227
  H      -4.371212     -5.913743      1.354948
  H      -4.401991     -7.647864      1.803883
  H      -1.093193     -4.381390      1.677217
  H      -2.438004     -4.988037      0.709097
  H      -1.372629     -5.971347      3.371600
  H      -1.771270     -6.888546      1.896235
  C      -1.650144      3.554067      2.195121
  C      -2.936435      3.523155      1.381817
  C      -4.164222      3.156431      2.195192
  O      -4.059137      1.829368      2.771523
  C      -4.367082      0.796632      1.924321
  O      -4.752646      0.949275      0.766902
  N      -4.184525     -0.399490      2.545459
  C      -4.357797     -1.646626      1.831432
  C      -3.071832     -2.490577      1.508291
  C      -3.157575     -2.830490     -0.028869
  C      -1.811318     -2.802664     -0.759025
  C      -1.189776     -1.391962     -0.707381
  C      -1.521108     -0.669799      0.617163
  C      -1.783668     -1.664577      1.753089
  C     -10.010057     -0.943814     10.892946
  C     -10.061603     -1.924619      9.712801
  C      -8.689947     -2.498411      9.416436
  O      -8.827618     -3.461969      8.341437
  C      -7.685536     -3.723648      7.627289
  O      -6.589782     -3.230148      7.863123
  N      -7.972852     -4.587871      6.611212
  C      -6.947089     -5.099591      5.723503
  C      -7.113828     -4.715623      4.228291
  C      -8.329845     -5.480523      3.646793
  C      -8.779930     -4.899701      2.303603
  C      -9.367190     -3.480568      2.491079
  C      -8.857680     -2.839956      3.791799
  C      -7.393697     -3.190223      4.072065
  C      -2.357294      3.378266      6.201080
  C      -2.746494      1.924457      5.974915
  C      -1.526499      1.027306      5.886831
  O      -2.005389     -0.329290      5.737066
  C      -1.071580     -1.313580      5.882374
  O       0.136751     -1.124494      5.926084
  N      -1.705413     -2.517915      6.033810
  C      -1.032518     -3.762697      5.720963
  C      -1.767569     -4.979225      6.320546
  C      -2.154862     -4.731712      7.797813
  C      -0.930287     -4.735988      8.714316
  C      -0.252845     -6.126848      8.750513
  C      -0.653066     -6.994230      7.544475
  C      -0.750672     -6.178930      6.252715
  H      -1.695706      4.325808      2.975603
  H      -0.785107      3.774527      1.560843
  H      -1.471356      2.587178      2.687095
  H      -2.849461      2.812688      0.549163
  H      -3.122398      4.512744      0.932036
  H      -5.069293      3.205419      1.581694
  H      -4.273413      3.817065      3.063029
  H      -3.886915     -0.393730      3.520393
  H      -4.825234     -1.346841      0.888513
  H      -5.101857     -2.254000      2.360599
  H      -3.683805     -3.789534     -0.162742
  H      -3.797130     -2.078546     -0.514736
  H      -1.953732     -3.115715     -1.805846
  H      -1.113592     -3.526396     -0.314203
  H      -0.098518     -1.470330     -0.837460
  H      -1.562702     -0.792616     -1.553290
  H      -2.413729     -0.044125      0.475061
  H      -0.703459      0.012112      0.894662
  H      -0.925789     -2.350538      1.834563
  H      -1.856391     -1.153441      2.723709
  H      -9.329203     -0.098997     10.687049
  H      -9.654455     -1.443846     11.815227
  H     -11.004527     -0.526850     11.097945
  H     -10.442652     -1.415494      8.806086
  H     -10.759221     -2.752225      9.932784
  H      -8.271849     -3.013706     10.302989
  H      -7.976667     -1.717092      9.111213
  H      -8.905789     -4.988917      6.604523
  H      -6.904295     -6.200601      5.805739
  H      -5.993995     -4.683204      6.081398
  H      -8.125850     -6.558622      3.586764
  H      -9.159285     -5.383588      4.366805
  H      -9.512079     -5.564861      1.819001
  H      -7.909185     -4.850387      1.629798
  H      -9.091626     -2.846384      1.632120
  H     -10.469293     -3.523280      2.505639
  H      -9.480577     -3.161958      4.642091
  H      -8.962125     -1.744013      3.739726
  H      -7.056296     -2.651831      4.965899
  H      -6.777193     -2.825303      3.237432
  H      -3.254986      4.010600      6.256441
  H      -1.722699      3.758788      5.380977
  H      -1.799045      3.506007      7.140324
  H      -3.401551      1.570987      6.793685
  H      -3.321966      1.828889      5.043201
  H      -0.907052      1.090368      6.795175
  H      -0.889115      1.289820      5.022713
  H      -2.655417     -2.555216      5.667946
  H      -0.006203     -3.699468      6.095288
  H      -1.009750     -3.898048      4.620956
  H      -2.703213     -3.783158      7.868282
  H      -2.857080     -5.523831      8.104667
  H      -0.218355     -3.973580      8.358826
  H      -1.218620     -4.422744      9.730064
  H      -0.530949     -6.655849      9.674684
  H       0.840391     -6.011863      8.778389
  H      -1.618736     -7.479823      7.755026
  H       0.069315     -7.813905      7.405719
  H      -0.992635     -6.834211      5.404941
  H       0.249632     -5.775441      6.030102
  N      -4.579513     -2.600153      4.772737
  N      -4.925608     -1.604955      5.235503
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.458357688221
  N      -3.049802     -3.732054      2.322159
  C      -2.175853     -4.749901      1.714138
  C      -2.118938     -6.035750      2.524187
  N      -3.424283     -6.303388      3.153000
  C      -4.506942     -6.612008      2.198255
  C      -5.832048     -6.382531      2.899840
  N      -5.823600     -5.085231      3.588546
  Mo     -4.002048     -4.310833      3.985587
  N      -2.999591     -5.191156      5.514749
  C      -3.526094     -6.560338      5.602102
  C      -3.322994     -7.293546      4.261322
  H      -4.599628     -6.542444      5.837774
  H      -3.047604     -7.126282      6.413533
  H      -4.080038     -8.079911      4.126293
  H      -2.336914     -7.777687      4.210406
  H      -6.623160     -6.441819      2.133627
  H      -6.022850     -7.215778      3.607360
  H      -4.407157     -5.917069      1.352778
  H      -4.428990     -7.646624      1.818193
  H      -1.139594     -4.379522      1.624665
  H      -2.498785     -4.989619      0.687907
  H      -1.395248     -5.943275      3.343021
  H      -1.800220     -6.877367      1.879424
  C      -1.512690      3.435281      2.347676
  C      -2.768740      3.468187      1.473072
  C      -4.049650      3.131737      2.240939
  O      -4.011197      1.803868      2.807501
  C      -4.335836      0.802193      1.944967
  O      -4.714662      0.983481      0.794678
  N      -4.175489     -0.394598      2.549203
  C      -4.370228     -1.630683      1.829130
  C      -3.095607     -2.484172      1.489855
  C      -3.195523     -2.812356     -0.045180
  C      -1.856506     -2.800556     -0.782573
  C      -1.218634     -1.397596     -0.727618
  C      -1.534370     -0.676201      0.599187
  C      -1.801129     -1.672693      1.729859
  C     -10.077174     -1.039350     10.936962
  C     -10.108747     -1.932718      9.713218
  C      -8.741509     -2.519757      9.420306
  O      -8.872700     -3.435003      8.313719
  C      -7.718129     -3.691786      7.620394
  O      -6.622842     -3.221540      7.891533
  N      -7.985721     -4.560813      6.608818
  C      -6.953934     -5.073736      5.730653
  C      -7.126258     -4.718700      4.231937
  C      -8.316818     -5.522569      3.670424
  C      -8.787320     -4.991151      2.322521
  C      -9.411365     -3.594269      2.492529
  C      -8.915971     -2.913826      3.776069
  C      -7.447490     -3.213951      4.049625
  C      -2.329008      3.409787      6.150442
  C      -2.712332      1.942244      5.961431
  C      -1.501624      1.045626      5.853773
  O      -1.990897     -0.304281      5.713600
  C      -1.063564     -1.288822      5.848052
  O       0.154117     -1.102178      5.910467
  N      -1.700761     -2.491260      5.989418
  C      -1.030440     -3.735660      5.689828
  C      -1.763259     -4.941635      6.300143
  C      -2.151131     -4.673294      7.770757
  C      -0.926740     -4.649911      8.678478
  C      -0.229987     -6.023513      8.733451
  C      -0.626668     -6.914952      7.551805
  C      -0.738663     -6.129185      6.246782
  H      -1.563770      4.189817      3.145851
  H      -0.604360      3.637956      1.747681
  H      -1.391055      2.456938      2.830506
  H      -2.669957      2.771705      0.626235
  H      -2.901171      4.468172      1.030385
  H      -4.934846      3.220646      1.591134
  H      -4.173703      3.781252      3.121393
  H      -3.893336     -0.405651      3.516704
  H      -4.841722     -1.320089      0.892671
  H      -5.115210     -2.242201      2.357380
  H      -3.737878     -3.760078     -0.183749
  H      -3.824258     -2.044179     -0.519647
  H      -2.009751     -3.106348     -1.827506
  H      -1.166123     -3.537545     -0.347292
  H      -0.129452     -1.488687     -0.864496
  H      -1.589720     -0.788846     -1.567455
  H      -2.420665     -0.038704      0.464765
  H      -0.709264     -0.003443      0.875676
  H      -0.949949     -2.369182      1.807182
  H      -1.865570     -1.163435      2.699547
  H      -9.372355     -0.214219     10.804145
  H      -9.767598     -1.596577     11.818259
  H     -11.068552     -0.608200     11.139100
  H     -10.448757     -1.369355      8.842692
  H     -10.829760     -2.745162      9.864690
  H      -8.356632     -3.073896     10.283901
  H      -8.007344     -1.746903      9.162125
  H      -8.917692     -4.956463      6.587811
  H      -6.903380     -6.172273      5.827910
  H      -6.001115     -4.651345      6.080658
  H      -8.082477     -6.591385      3.628862
  H      -9.144868     -5.432187      4.392805
  H      -9.499036     -5.684062      1.860705
  H      -7.927370     -4.933672      1.639082
  H      -9.163062     -2.976551      1.622670
  H     -10.503588     -3.667233      2.519759
  H      -9.521074     -3.233178      4.635779
  H      -9.053407     -1.828253      3.706763
  H      -7.124396     -2.650043      4.928345
  H      -6.849636     -2.854281      3.204620
  H      -3.219518      4.043762      6.214376
  H      -1.725030      3.779414      5.310985
  H      -1.750630      3.554562      7.071016
  H      -3.323543      1.592394      6.800359
  H      -3.319448      1.827006      5.057126
  H      -0.868041      1.104165      6.749069
  H      -0.882247      1.305559      4.979302
  H      -2.653253     -2.526590      5.632264
  H      -0.003103     -3.669938      6.067425
  H      -1.002797     -3.889422      4.593762
  H      -2.705626     -3.729578      7.824421
  H      -2.846168     -5.461296      8.094755
  H      -0.226775     -3.887421      8.310035
  H      -1.218523     -4.326430      9.685837
  H      -0.491384     -6.537252      9.668555
  H       0.861788     -5.892965      8.745744
  H      -1.585583     -7.405735      7.778961
  H       0.103728     -7.726866      7.424918
  H      -0.978419     -6.798863      5.417762
  H       0.255725     -5.721503      6.008129
  N      -4.580346     -2.572415      4.749304
  N      -4.916360     -1.572800      5.205775
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.460632417674
  N      -3.056594     -3.753638      2.324107
  C      -2.199383     -4.774946      1.697788
  C      -2.128897     -6.057532      2.510128
  N      -3.428031     -6.328041      3.150561
  C      -4.519096     -6.636653      2.204972
  C      -5.838102     -6.405978      2.916814
  N      -5.820601     -5.109875      3.610689
  Mo     -3.997438     -4.336260      3.990673
  N      -2.982165     -5.216910      5.509649
  C      -3.514205     -6.585322      5.598494
  C      -3.316575     -7.318455      4.257347
  H      -4.587881     -6.563555      5.836330
  H      -3.035728     -7.153878      6.409275
  H      -4.070307     -8.108341      4.126020
  H      -2.328529     -7.797788      4.200142
  H      -6.634754     -6.460102      2.155688
  H      -6.026320     -7.241516      3.622000
  H      -4.427058     -5.942640      1.358792
  H      -4.443865     -7.671328      1.823949
  H      -1.164150     -4.408409      1.583984
  H      -2.546786     -5.016631      0.679116
  H      -1.399118     -5.958090      3.322971
  H      -1.811387     -6.899918      1.865576
  C      -1.632519      3.513495      2.241218
  C      -2.915899      3.502451      1.410053
  C      -4.162407      3.155081      2.213623
  O      -4.079835      1.829759      2.796160
  C      -4.370978      0.800279      1.938546
  O      -4.751048      0.957051      0.779860
  N      -4.186499     -0.394290      2.556767
  C      -4.367922     -1.638764      1.843585
  C      -3.084702     -2.485576      1.512306
  C      -3.158646     -2.777243     -0.036650
  C      -1.801878     -2.758788     -0.750432
  C      -1.149297     -1.359131     -0.653445
  C      -1.488318     -0.661556      0.684067
  C      -1.787081     -1.679160      1.796478
  C     -10.123674     -0.928131     10.843539
  C     -10.151034     -1.904835      9.667092
  C      -8.768826     -2.456621      9.376869
  O      -8.885111     -3.421737      8.304770
  C      -7.722910     -3.693211      7.628203
  O      -6.637235     -3.197470      7.887257
  N      -7.979805     -4.583292      6.631666
  C      -6.948832     -5.092681      5.753131
  C      -7.120687     -4.728946      4.254266
  C      -8.329053     -5.512476      3.690482
  C      -8.796769     -4.960674      2.344854
  C      -9.395680     -3.549316      2.520414
  C      -8.884006     -2.885268      3.807903
  C      -7.416559     -3.213885      4.077789
  C      -2.292982      3.380553      6.196631
  C      -2.679037      1.918468      5.983547
  C      -1.465870      1.019955      5.871988
  O      -1.958267     -0.330264      5.726822
  C      -1.035653     -1.318013      5.858850
  O       0.177626     -1.133914      5.925729
  N      -1.677101     -2.520762      5.983561
  C      -1.006401     -3.765281      5.684858
  C      -1.739810     -4.976472      6.290580
  C      -2.118150     -4.721057      7.766794
  C      -0.887792     -4.704942      8.671631
  C      -0.183343     -6.078997      8.704418
  C      -0.595552     -6.964510      7.521078
  C      -0.720417     -6.171003      6.219965
  H      -1.674452      4.287795      3.024267
  H      -0.753413      3.719976      1.614090
  H      -1.471369      2.543141      2.734387
  H      -2.828051      2.788284      0.574422
  H      -3.085313      4.495592      0.958774
  H      -5.065808      3.215330      1.587876
  H      -4.273860      3.823019      3.083317
  H      -3.919773     -0.389326      3.545283
  H      -4.835674     -1.336053      0.899149
  H      -5.112620     -2.251592      2.368714
  H      -3.711790     -3.716300     -0.209254
  H      -3.770572     -1.991317     -0.505814
  H      -1.939061     -3.040611     -1.809152
  H      -1.125779     -3.511017     -0.316104
  H      -0.055549     -1.453906     -0.767720
  H      -1.497633     -0.730414     -1.493652
  H      -2.370133     -0.018019      0.540602
  H      -0.661967      0.003453      0.991189
  H      -0.939538     -2.379440      1.883331
  H      -1.870885     -1.186041      2.777228
  H      -9.453956     -0.077521     10.642409
  H      -9.770019     -1.421483     11.761273
  H     -11.126224     -0.525042     11.043891
  H     -10.533224     -1.404350      8.763294
  H     -10.837187     -2.740491      9.884522
  H      -8.349771     -2.962469     10.262221
  H      -8.066630     -1.665511      9.075869
  H      -8.912904     -4.975034      6.603548
  H      -6.902479     -6.191665      5.845337
  H      -5.993506     -4.675563      6.102317
  H      -8.112535     -6.586774      3.642435
  H      -9.154854     -5.414720      4.414972
  H      -9.526070     -5.639534      1.881479
  H      -7.937017     -4.915116      1.657798
  H      -9.135249     -2.927860      1.651587
  H     -10.493558     -3.602739      2.546539
  H      -9.494471     -3.201028      4.668068
  H      -9.001784     -1.794259      3.743488
  H      -7.077694     -2.658803      4.958635
  H      -6.813890     -2.858664      3.231020
  H      -3.187356      4.011049      6.264002
  H      -1.681592      3.761184      5.366841
  H      -1.719244      3.515593      7.123077
  H      -3.304546      1.562670      6.813839
  H      -3.278242      1.815186      5.068673
  H      -0.828856      1.076433      6.766770
  H      -0.847570      1.281144      4.997083
  H      -2.630177     -2.548960      5.627455
  H       0.019284     -3.698919      6.065769
  H      -0.974549     -3.921075      4.588199
  H      -2.672922     -3.776806      7.830834
  H      -2.811971     -5.513345      8.088198
  H      -0.192507     -3.931083      8.312501
  H      -1.177256     -4.398073      9.686289
  H      -0.426358     -6.602588      9.639915
  H       0.908468     -5.943371      8.700426
  H      -1.554289     -7.455029      7.754386
  H       0.132370     -7.779068      7.383640
  H      -0.977177     -6.838771      5.391659
  H       0.273881     -5.767612      5.968366
  N      -4.566645     -2.602845      4.761093
  N      -4.898542     -1.606456      5.221683
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.460076156659
  N      -3.062335     -3.744764      2.323117
  C      -2.204272     -4.763805      1.692575
  C      -2.108657     -6.041420      2.513428
  N      -3.401658     -6.328945      3.158984
  C      -4.495120     -6.647442      2.222609
  C      -5.811695     -6.430058      2.941616
  N      -5.801058     -5.133493      3.635594
  Mo     -3.983665     -4.343775      3.994435
  N      -2.946618     -5.212700      5.506099
  C      -3.474057     -6.581741      5.602029
  C      -3.274633     -7.316919      4.265696
  H      -4.547454     -6.563368      5.840570
  H      -2.993107     -7.145418      6.415283
  H      -4.019663     -8.114960      4.138982
  H      -2.282487     -7.786234      4.206484
  H      -6.607067     -6.488284      2.184281
  H      -5.991904     -7.268691      3.646754
  H      -4.417576     -5.951692      1.375877
  H      -4.411045     -7.681534      1.841343
  H      -1.173917     -4.386397      1.561317
  H      -2.564354     -5.014785      0.681230
  H      -1.378410     -5.922111      3.323556
  H      -1.778955     -6.883823      1.875129
  C      -1.619581      3.449718      2.260939
  C      -2.894674      3.485371      1.431805
  C      -4.148351      3.151149      2.228249
  O      -4.097674      1.824483      2.807435
  C      -4.384783      0.800134      1.946412
  O      -4.732646      0.959605      0.776564
  N      -4.202000     -0.396206      2.561481
  C      -4.386397     -1.641284      1.849129
  C      -3.108156     -2.490167      1.502880
  C      -3.204757     -2.807384     -0.031282
  C      -1.871138     -2.799225     -0.770698
  C      -1.242755     -1.402609     -0.706130
  C      -1.560648     -0.688595      0.622360
  C      -1.821546     -1.682024      1.744654
  C     -10.231162     -0.917976     10.780928
  C     -10.228756     -1.922374      9.624588
  C      -8.829926     -2.436049      9.346127
  O      -8.919675     -3.422089      8.289908
  C      -7.743668     -3.699274      7.638225
  O      -6.660952     -3.190085      7.909020
  N      -7.982631     -4.607029      6.649008
  C      -6.942462     -5.109068      5.776166
  C      -7.102630     -4.734720      4.274713
  C      -8.336434     -5.484230      3.699515
  C      -8.785815     -4.898781      2.352987
  C      -9.342733     -3.463073      2.530303
  C      -8.815397     -2.824789      3.827188
  C      -7.353383     -3.202931      4.104934
  C      -2.275705      3.383823      6.255563
  C      -2.685423      1.945985      5.999938
  C      -1.471247      1.039456      5.889261
  O      -1.958809     -0.316529      5.738718
  C      -1.027568     -1.310022      5.883856
  O       0.173511     -1.131040      5.950779
  N      -1.663282     -2.514258      5.985570
  C      -0.973706     -3.751887      5.693188
  C      -1.704425     -4.972674      6.287275
  C      -2.086204     -4.735699      7.768702
  C      -0.857913     -4.725503      8.681661
  C      -0.140714     -6.097666      8.690602
  C      -0.554152     -6.974011      7.495488
  C      -0.685605     -6.166790      6.200401
  H      -1.644934      4.201188      3.058167
  H      -0.738195      3.653148      1.637442
  H      -1.484347      2.469628      2.734756
  H      -2.823725      2.792841      0.586227
  H      -3.035646      4.486201      0.996691
  H      -5.042567      3.234163      1.601002
  H      -4.251585      3.807864      3.099189
  H      -3.959477     -0.397444      3.550183
  H      -4.865742     -1.342869      0.913579
  H      -5.122697     -2.252499      2.380243
  H      -3.751144     -3.746388     -0.180667
  H      -3.827049     -2.031400     -0.492565
  H      -2.025096     -3.099124     -1.813238
  H      -1.181188     -3.534766     -0.347834
  H      -0.159530     -1.490173     -0.848072
  H      -1.616165     -0.795403     -1.534263
  H      -2.446692     -0.057675      0.496986
  H      -0.744559     -0.015784      0.896834
  H      -0.972353     -2.376769      1.818416
  H      -1.889706     -1.172757      2.711209
  H      -9.588573     -0.049661     10.560983
  H      -9.860376     -1.379747     11.714170
  H     -11.245072     -0.543550     10.970817
  H     -10.628035     -1.452170      8.707357
  H     -10.887547     -2.775100      9.858022
  H      -8.392549     -2.911553     10.243429
  H      -8.153469     -1.628161      9.029235
  H      -8.919382     -4.999282      6.604374
  H      -6.893105     -6.211189      5.860987
  H      -5.990419     -4.689216      6.132792
  H      -8.151505     -6.567424      3.644190
  H      -9.163916     -5.371516      4.420640
  H      -9.539724     -5.553099      1.879584
  H      -7.919539     -4.873979      1.668769
  H      -9.053836     -2.837681      1.664107
  H     -10.449974     -3.482405      2.545788
  H      -9.443604     -3.130814      4.683199
  H      -8.897654     -1.725275      3.767123
  H      -6.995653     -2.663098      4.992270
  H      -6.734244     -2.856210      3.260271
  H      -3.165524      4.024274      6.322301
  H      -1.631639      3.771825      5.443338
  H      -1.720669      3.483278      7.197110
  H      -3.344836      1.583480      6.815469
  H      -3.264535      1.876483      5.067762
  H      -0.835310      1.093487      6.789614
  H      -0.844373      1.298541      5.016489
  H      -2.613333     -2.542054      5.620952
  H       0.044092     -3.674618      6.086150
  H      -0.919578     -3.908789      4.596969
  H      -2.644922     -3.793530      7.843570
  H      -2.778452     -5.536024      8.079394
  H      -0.167598     -3.936184      8.340526
  H      -1.154497     -4.441184      9.704001
  H      -0.370594     -6.638360      9.622520
  H       0.949550     -5.950504      8.680472
  H      -1.510874     -7.470755      7.724727
  H       0.175648     -7.785403      7.348307
  H      -0.949341     -6.830276      5.364925
  H       0.306022     -5.760417      5.946028
  N      -4.568008     -2.615500      4.763548
  N      -4.917967     -1.613743      5.222257
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.462126611371
  N      -3.086649     -3.760061      2.310224
  C      -2.246518     -4.783181      1.666989
  C      -2.140912     -6.053716      2.492347
  N      -3.427361     -6.338295      3.150444
  C      -4.528271     -6.658547      2.224477
  C      -5.836628     -6.437836      2.955555
  N      -5.817136     -5.142179      3.648684
  Mo     -3.996785     -4.351302      3.987486
  N      -2.947804     -5.215453      5.492036
  C      -3.483148     -6.581988      5.594158
  C      -3.293370     -7.322454      4.258884
  H      -4.556528     -6.556814      5.837136
  H      -3.001771     -7.146356      6.407327
  H      -4.039265     -8.120915      4.138818
  H      -2.301704     -7.791820      4.193279
  H      -6.641311     -6.494509      2.206354
  H      -6.012026     -7.275637      3.662473
  H      -4.458410     -5.966393      1.374774
  H      -4.448019     -7.693685      1.845076
  H      -1.218428     -4.410968      1.514203
  H      -2.627737     -5.037406      0.663762
  H      -1.404813     -5.927161      3.296135
  H      -1.814441     -6.899299      1.856446
  C      -1.649306      3.478653      2.255144
  C      -2.938915      3.499683      1.442324
  C      -4.180357      3.156352      2.252173
  O      -4.114375      1.825674      2.823085
  C      -4.396720      0.802811      1.957338
  O      -4.764900      0.968382      0.797598
  N      -4.198927     -0.396803      2.564529
  C      -4.388944     -1.638299      1.852105
  C      -3.104784     -2.484251      1.512009
  C      -3.164319     -2.754280     -0.040153
  C      -1.800556     -2.754086     -0.741147
  C      -1.127647     -1.369132     -0.621317
  C      -1.479736     -0.676073      0.714275
  C      -1.805852     -1.692621      1.816946
  C     -10.268732     -0.881919     10.749095
  C     -10.261988     -1.902237      9.605964
  C      -8.857350     -2.392774      9.315505
  O      -8.941681     -3.390349      8.268977
  C      -7.760597     -3.673459      7.630485
  O      -6.684731     -3.157762      7.900501
  N      -7.987403     -4.601937      6.660094
  C      -6.947551     -5.105394      5.791002
  C      -7.116379     -4.747322      4.288647
  C      -8.338580     -5.519672      3.731314
  C      -8.813446     -4.958545      2.389443
  C      -9.392511     -3.536518      2.567978
  C      -8.860260     -2.876984      3.849541
  C      -7.393201     -3.226579      4.106484
  C      -2.224915      3.391823      6.222792
  C      -2.635665      1.945087      5.984658
  C      -1.432059      1.031825      5.859174
  O      -1.931451     -0.319977      5.717607
  C      -1.008652     -1.320829      5.859066
  O       0.199707     -1.149206      5.938936
  N      -1.653123     -2.523088      5.949377
  C      -0.968229     -3.762973      5.665185
  C      -1.698437     -4.980402      6.264794
  C      -2.068024     -4.739217      7.747160
  C      -0.832362     -4.721804      8.650158
  C      -0.101274     -6.087181      8.650457
  C      -0.531395     -6.973661      7.470666
  C      -0.682322     -6.177675      6.171522
  H      -1.670725      4.235528      3.053191
  H      -0.776905      3.687711      1.621830
  H      -1.497047      2.497240      2.724870
  H      -2.872205      2.801922      0.595672
  H      -3.096112      4.501505      1.011500
  H      -5.084921      3.235442      1.638736
  H      -4.273958      3.813807      3.125541
  H      -3.955871     -0.397346      3.546418
  H      -4.866896     -1.339953      0.913601
  H      -5.127178     -2.253482      2.380673
  H      -3.734657     -3.676360     -0.234217
  H      -3.754264     -1.947599     -0.501064
  H      -1.932372     -3.019420     -1.803564
  H      -1.141424     -3.523299     -0.313210
  H      -0.033578     -1.480238     -0.718609
  H      -1.451600     -0.729102     -1.461316
  H      -2.353275     -0.023021      0.562984
  H      -0.652350     -0.022424      1.034034
  H      -0.967349     -2.402345      1.914027
  H      -1.901073     -1.201514      2.796370
  H      -9.645218     -0.003910     10.509150
  H      -9.878613     -1.324032     11.683358
  H     -11.287668     -0.524731     10.948009
  H     -10.681330     -1.452844      8.687575
  H     -10.901850     -2.764969      9.860465
  H      -8.402199     -2.851866     10.212118
  H      -8.199180     -1.574582      8.984068
  H      -8.923375     -4.989992      6.608860
  H      -6.894002     -6.205104      5.884811
  H      -5.993639     -4.685500      6.138660
  H      -8.135220     -6.597578      3.680616
  H      -9.158877     -5.415112      4.460086
  H      -9.558687     -5.629150      1.934189
  H      -7.960934     -4.925592      1.692166
  H      -9.131359     -2.917423      1.695713
  H     -10.492285     -3.575957      2.603033
  H      -9.467888     -3.183272      4.715531
  H      -8.963186     -1.782546      3.783074
  H      -7.033850     -2.671035      4.980430
  H      -6.795876     -2.883623      3.249795
  H      -3.114378      4.039619      6.284554
  H      -1.588035      3.768811      5.402032
  H      -1.664366      3.502728      7.165686
  H      -3.274843      1.586175      6.810978
  H      -3.232030      1.869202      5.065479
  H      -0.782930      1.081891      6.746521
  H      -0.821533      1.286595      4.977301
  H      -2.605875     -2.545019      5.591228
  H       0.050719     -3.686041      6.058218
  H      -0.914125     -3.931801      4.570715
  H      -2.627896     -3.797217      7.821597
  H      -2.756148     -5.538986      8.067245
  H      -0.152122     -3.925240      8.307097
  H      -1.124554     -4.442966      9.674396
  H      -0.303571     -6.624794      9.589412
  H       0.987276     -5.929943      8.614320
  H      -1.484944     -7.468815      7.717208
  H       0.197627     -7.786432      7.320859
  H      -0.960458     -6.848608      5.347962
  H       0.306426     -5.775089      5.897218
  N      -4.560724     -2.620322      4.754474
  N      -4.896517     -1.617080      5.211991
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.462110734506
  N      -3.095975     -3.769489      2.304022
  C      -2.276540     -4.798853      1.645659
  C      -2.166751     -6.068723      2.466723
  N      -3.445074     -6.350438      3.143572
  C      -4.558941     -6.678048      2.232837
  C      -5.858209     -6.448370      2.977806
  N      -5.825427     -5.148748      3.661503
  Mo     -4.002525     -4.358365      3.983896
  N      -2.940949     -5.220229      5.483779
  C      -3.472268     -6.587780      5.591977
  C      -3.296340     -7.330818      4.254681
  H      -4.543107     -6.564542      5.846144
  H      -2.981405     -7.149099      6.401334
  H      -4.041897     -8.131483      4.144140
  H      -2.303911     -7.798220      4.177759
  H      -6.675330     -6.506660      2.238711
  H      -6.028755     -7.279905      3.692167
  H      -4.499559     -5.995336      1.374986
  H      -4.484824     -7.716389      1.861148
  H      -1.249977     -4.437566      1.477870
  H      -2.674967     -5.047336      0.648098
  H      -1.421240     -5.942684      3.261987
  H      -1.848923     -6.914884      1.827084
  C      -1.660971      3.447553      2.293052
  C      -2.942003      3.466743      1.448595
  C      -4.205177      3.147818      2.240772
  O      -4.157046      1.823946      2.830581
  C      -4.395213      0.793362      1.952021
  O      -4.727019      0.949492      0.775229
  N      -4.215385     -0.398303      2.572393
  C      -4.391616     -1.645003      1.862737
  C      -3.105571     -2.485856      1.518482
  C      -3.164664     -2.729020     -0.035313
  C      -1.808454     -2.707413     -0.742221
  C      -1.142476     -1.322341     -0.592078
  C      -1.485792     -0.658699      0.760205
  C      -1.806853     -1.700883      1.836846
  C     -10.306114     -0.862196     10.721994
  C     -10.290265     -1.873662      9.579648
  C      -8.883232     -2.359225      9.288017
  O      -8.962337     -3.353993      8.242243
  C      -7.773941     -3.648562      7.623960
  O      -6.702987     -3.132462      7.898610
  N      -7.990430     -4.591480      6.668787
  C      -6.951245     -5.095717      5.800562
  C      -7.122262     -4.747875      4.295921
  C      -8.337752     -5.528762      3.742273
  C      -8.806473     -4.990944      2.389671
  C      -9.391594     -3.572453      2.548005
  C      -8.873327     -2.898449      3.829914
  C      -7.405701     -3.233861      4.100012
  C      -2.178489      3.377676      6.256200
  C      -2.581069      1.919094      6.018625
  C      -1.377150      1.005811      5.882089
  O      -1.891261     -0.335708      5.729451
  C      -0.985506     -1.331929      5.839999
  O       0.230807     -1.160426      5.938045
  N      -1.637697     -2.531387      5.913662
  C      -0.957398     -3.772109      5.641087
  C      -1.686911     -4.981927      6.250458
  C      -2.052290     -4.724072      7.728605
  C      -0.813916     -4.682822      8.621563
  C      -0.061862     -6.032718      8.631276
  C      -0.497411     -6.942143      7.477020
  C      -0.666371     -6.172573      6.166498
  H      -1.690221      4.223963      3.077776
  H      -0.773824      3.631643      1.669959
  H      -1.520082      2.472760      2.787562
  H      -2.861135      2.751064      0.609800
  H      -3.090062      4.465795      0.997826
  H      -5.103305      3.225777      1.602639
  H      -4.313814      3.823397      3.109122
  H      -4.020881     -0.394202      3.590554
  H      -4.871427     -1.352555      0.919028
  H      -5.122134     -2.273948      2.389309
  H      -3.730948     -3.648475     -0.249481
  H      -3.757719     -1.915229     -0.473220
  H      -1.944553     -2.951191     -1.808411
  H      -1.146320     -3.483613     -0.338452
  H      -0.052918     -1.427033     -0.699873
  H      -1.472935     -0.665533     -1.411522
  H      -2.356804     -0.001882      0.630105
  H      -0.658293     -0.011138      1.092335
  H      -0.972274     -2.415909      1.913437
  H      -1.895885     -1.229939      2.826512
  H      -9.685963      0.014266     10.487470
  H      -9.920365     -1.305685     11.647837
  H     -11.327685     -0.508196     10.921512
  H     -10.707872     -1.425442      8.667531
  H     -10.926694     -2.736520      9.832249
  H      -8.430176     -2.818576     10.179184
  H      -8.227356     -1.540132      8.960529
  H      -8.927422     -4.968419      6.605746
  H      -6.895434     -6.194378      5.898393
  H      -5.993574     -4.676799      6.142447
  H      -8.129210     -6.605099      3.707034
  H      -9.164777     -5.416930      4.465192
  H      -9.547048     -5.669050      1.942120
  H      -7.951008     -4.965381      1.694002
  H      -9.124577     -2.963320      1.670181
  H     -10.492068     -3.615642      2.574291
  H      -9.485890     -3.201103      4.695790
  H      -8.983146     -1.807830      3.753564
  H      -7.056104     -2.670402      4.971645
  H      -6.805342     -2.894520      3.242888
  H      -3.061425      4.011992      6.348566
  H      -1.580538      3.771187      5.431327
  H      -1.590094      3.492527      7.170901
  H      -3.203612      1.555137      6.846892
  H      -3.191019      1.834725      5.103979
  H      -0.723393      1.045850      6.768352
  H      -0.767454      1.263489      4.998412
  H      -2.593881     -2.548163      5.566574
  H       0.063168     -3.693066      6.035315
  H      -0.900003     -3.958006      4.550345
  H      -2.617130     -3.785471      7.791364
  H      -2.733068     -5.520916      8.064460
  H      -0.147546     -3.882954      8.267545
  H      -1.106424     -4.398601      9.640807
  H      -0.237172     -6.556920      9.581307
  H       1.023645     -5.859166      8.570060
  H      -1.444631     -7.438664      7.743356
  H       0.236536     -7.750537      7.335102
  H      -0.946211     -6.858006      5.361338
  H       0.316760     -5.768404      5.874552
  N      -4.548848     -2.626347      4.754432
  N      -4.864082     -1.630634      5.221247
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.463757935339
  N      -3.118857     -3.777812      2.291437
  C      -2.310335     -4.807764      1.620286
  C      -2.178992     -6.072044      2.447452
  N      -3.447858     -6.360655      3.138791
  C      -4.569200     -6.696496      2.241866
  C      -5.862215     -6.470939      2.997715
  N      -5.828855     -5.169948      3.678638
  Mo     -4.006841     -4.371662      3.977763
  N      -2.926020     -5.222323      5.469626
  C      -3.452679     -6.590285      5.585885
  C      -3.282132     -7.336557      4.251164
  H      -4.521720     -6.569875      5.846628
  H      -2.955296     -7.147274      6.394436
  H      -4.022236     -8.143379      4.149227
  H      -2.286873     -7.796595      4.167740
  H      -6.682967     -6.532877      2.265322
  H      -6.025836     -7.302207      3.714447
  H      -4.523456     -6.016790      1.380505
  H      -4.493422     -7.735754      1.873050
  H      -1.287208     -4.443723      1.427605
  H      -2.730773     -5.061975      0.631732
  H      -1.426370     -5.933239      3.234388
  H      -1.859905     -6.919346      1.809925
  C      -1.670296      3.415440      2.310674
  C      -2.954984      3.466566      1.482611
  C      -4.215003      3.142930      2.277724
  O      -4.176704      1.812074      2.850699
  C      -4.417767      0.791066      1.965279
  O      -4.748787      0.958831      0.792505
  N      -4.228550     -0.406700      2.573229
  C      -4.407720     -1.649678      1.861785
  C      -3.117262     -2.485068      1.519006
  C      -3.153220     -2.709984     -0.039433
  C      -1.781495     -2.703817     -0.723376
  C      -1.094989     -1.330949     -0.551386
  C      -1.465746     -0.667594      0.794934
  C      -1.820357     -1.706948      1.866263
  C     -10.368889     -0.840148     10.675335
  C     -10.339190     -1.881065      9.555369
  C      -8.922691     -2.332372      9.255245
  O      -8.989064     -3.347040      8.225880
  C      -7.792776     -3.649461      7.626858
  O      -6.725654     -3.125233      7.906007
  N      -7.996061     -4.610204      6.685642
  C      -6.954217     -5.108963      5.818838
  C      -7.124469     -4.760464      4.313497
  C      -8.350204     -5.531043      3.763012
  C      -8.823954     -4.981354      2.415507
  C      -9.395098     -3.555533      2.581477
  C      -8.860076     -2.888288      3.859326
  C      -7.393279     -3.241098      4.117858
  C      -2.137674      3.388611      6.246135
  C      -2.561347      1.939622      6.006352
  C      -1.371242      1.015875      5.854121
  O      -1.891228     -0.325714      5.705794
  C      -0.981939     -1.331408      5.823690
  O       0.231046     -1.167449      5.922363
  N      -1.633033     -2.530960      5.883386
  C      -0.943602     -3.769451      5.621485
  C      -1.670129     -4.981319      6.231497
  C      -2.034090     -4.727458      7.711803
  C      -0.795014     -4.676117      8.605303
  C      -0.020972     -6.014908      8.599788
  C      -0.464906     -6.932878      7.454779
  C      -0.649757     -6.171340      6.141233
  H      -1.682279      4.170537      3.112488
  H      -0.787497      3.606678      1.683199
  H      -1.538933      2.429129      2.779227
  H      -2.891155      2.771894      0.629912
  H      -3.091731      4.474957      1.056331
  H      -5.114135      3.236287      1.648511
  H      -4.312498      3.805303      3.153555
  H      -4.041928     -0.407801      3.581518
  H      -4.892910     -1.361565      0.920868
  H      -5.133433     -2.279980      2.390743
  H      -3.732540     -3.616992     -0.273833
  H      -3.725255     -1.879809     -0.479344
  H      -1.903730     -2.934588     -1.795412
  H      -1.137312     -3.494829     -0.314753
  H      -0.001150     -1.452023     -0.629224
  H      -1.392474     -0.665335     -1.380384
  H      -2.330636     -0.004102      0.645359
  H      -0.639486     -0.027667      1.144804
  H      -0.990540     -2.426141      1.962369
  H      -1.930857     -1.235915      2.854601
  H      -9.777231      0.050238     10.410653
  H      -9.957677     -1.249535     11.610598
  H     -11.397560     -0.511819     10.879697
  H     -10.782552     -1.466397      8.635854
  H     -10.946739     -2.757666      9.836618
  H      -8.444409     -2.762240     10.150876
  H      -8.294715     -1.499689      8.903960
  H      -8.934596     -4.983006      6.609845
  H      -6.893490     -6.207951      5.915207
  H      -5.997808     -4.688375      6.159562
  H      -8.151785     -6.610097      3.722546
  H      -9.172264     -5.416192      4.489629
  H      -9.575094     -5.652042      1.970379
  H      -7.973364     -4.961285      1.714063
  H      -9.129926     -2.945277      1.703354
  H     -10.495925     -3.589191      2.616112
  H      -9.469510     -3.185648      4.728569
  H      -8.958548     -1.794721      3.784081
  H      -7.027763     -2.679704      4.985416
  H      -6.797429     -2.908774      3.254814
  H      -3.017531      4.045258      6.320365
  H      -1.512611      3.764504      5.422254
  H      -1.564122      3.492683      7.181390
  H      -3.179443      1.577906      6.839902
  H      -3.179120      1.870201      5.100390
  H      -0.708239      1.048379      6.731021
  H      -0.770283      1.271617      4.965681
  H      -2.589309     -2.548480      5.536924
  H       0.073666     -3.683061      6.021626
  H      -0.875245     -3.963790      4.532455
  H      -2.606050     -3.793173      7.776515
  H      -2.708843     -5.529930      8.048910
  H      -0.141095     -3.860623      8.260122
  H      -1.092264     -4.408493      9.629271
  H      -0.166250     -6.541554      9.553952
  H       1.059335     -5.823585      8.514519
  H      -1.408205     -7.430960      7.732770
  H       0.270593     -7.739714      7.310553
  H      -0.939420     -6.863551      5.343865
  H       0.328940     -5.768055      5.833794
  N      -4.551127     -2.640394      4.744484
  N      -4.871063     -1.637135      5.207372
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.463807566744
  N      -3.134204     -3.781380      2.282954
  C      -2.332959     -4.813783      1.606788
  C      -2.188371     -6.073629      2.437551
  N      -3.450493     -6.366904      3.136562
  C      -4.573848     -6.703747      2.248208
  C      -5.859916     -6.483474      3.011815
  N      -5.829754     -5.182418      3.698192
  Mo     -4.006843     -4.380015      3.973636
  N      -2.909108     -5.223016      5.455780
  C      -3.442607     -6.591313      5.578607
  C      -3.277714     -7.341536      4.247085
  H      -4.513435     -6.565597      5.842296
  H      -2.944895     -7.149702      6.387741
  H      -4.017496     -8.148035      4.149880
  H      -2.284153     -7.802061      4.159208
  H      -6.681150     -6.544764      2.283167
  H      -6.018594     -7.319500      3.725411
  H      -4.539275     -6.022143      1.389443
  H      -4.495594     -7.741675      1.875180
  H      -1.313262     -4.448101      1.402403
  H      -2.762909     -5.071882      0.624731
  H      -1.432168     -5.924900      3.219256
  H      -1.868035     -6.922114      1.802476
  C      -1.707284      3.451566      2.272146
  C      -3.005938      3.486155      1.463923
  C      -4.249110      3.152586      2.272825
  O      -4.195881      1.818868      2.845089
  C      -4.440965      0.795629      1.969100
  O      -4.790544      0.964048      0.805550
  N      -4.224649     -0.406637      2.575789
  C      -4.415489     -1.647215      1.866448
  C      -3.121609     -2.479854      1.521584
  C      -3.139260     -2.682004     -0.037863
  C      -1.763013     -2.672043     -0.709602
  C      -1.069988     -1.308552     -0.505555
  C      -1.451280     -0.662122      0.844170
  C      -1.825848     -1.714342      1.894101
  C     -10.432294     -0.788483     10.616228
  C     -10.386363     -1.849015      9.517036
  C      -8.961639     -2.263125      9.202964
  O      -9.017239     -3.297502      8.193342
  C      -7.813540     -3.615226      7.617710
  O      -6.744979     -3.088105      7.904039
  N      -8.003819     -4.608405      6.703780
  C      -6.957547     -5.111589      5.844881
  C      -7.127251     -4.778733      4.336068
  C      -8.347296     -5.563982      3.797343
  C      -8.832966     -5.028238      2.450686
  C      -9.416797     -3.608510      2.613814
  C      -8.879700     -2.926028      3.881236
  C      -7.410102     -3.264961      4.128693
  C      -2.062823      3.395925      6.288991
  C      -2.518135      1.971066      6.011831
  C      -1.331805      1.024388      5.867374
  O      -1.861221     -0.315527      5.711620
  C      -0.955437     -1.336481      5.833623
  O       0.252530     -1.186074      5.936450
  N      -1.613311     -2.534031      5.859611
  C      -0.915957     -3.771993      5.612450
  C      -1.646925     -4.989743      6.214821
  C      -2.007071     -4.748669      7.700480
  C      -0.765890     -4.717303      8.606306
  C       0.014980     -6.061740      8.573329
  C      -0.446173     -6.970346      7.418378
  C      -0.635619     -6.190657      6.108661
  H      -1.716754      4.208593      3.076980
  H      -0.837254      3.652343      1.633898
  H      -1.554834      2.463612      2.733062
  H      -2.947153      2.788331      0.611253
  H      -3.161883      4.494796      1.041848
  H      -5.155252      3.241755      1.659002
  H      -4.336870      3.814894      3.146580
  H      -4.032838     -0.410349      3.559477
  H      -4.910102     -1.363446      0.931623
  H      -5.134085     -2.281878      2.400953
  H      -3.720079     -3.580518     -0.294702
  H      -3.701305     -1.840964     -0.467618
  H      -1.878522     -2.880811     -1.785260
  H      -1.127190     -3.475312     -0.314732
  H       0.021541     -1.437980     -0.570668
  H      -1.349868     -0.627842     -1.324966
  H      -2.307842      0.011770      0.694832
  H      -0.624361     -0.034886      1.212343
  H      -1.004105     -2.443259      1.989741
  H      -1.944062     -1.255956      2.885790
  H      -9.873118      0.113977     10.325414
  H      -9.994725     -1.165655     11.553799
  H     -11.467202     -0.489167     10.829230
  H     -10.856336     -1.465919      8.596775
  H     -10.961512     -2.737549      9.823012
  H      -8.454562     -2.660135     10.098773
  H      -8.365605     -1.419059      8.824191
  H      -8.946796     -4.973180      6.611907
  H      -6.889029     -6.209093      5.950967
  H      -6.003375     -4.686781      6.183675
  H      -8.141031     -6.640839      3.762319
  H      -9.165992     -5.450787      4.526368
  H      -9.579016     -5.708498      2.014146
  H      -7.988318     -5.004868      1.743940
  H      -9.166327     -3.003224      1.730680
  H     -10.514350     -3.652920      2.659095
  H      -9.479480     -3.218679      4.756414
  H      -8.988026     -1.834542      3.798674
  H      -7.040742     -2.691796      4.986207
  H      -6.827844     -2.939108      3.255801
  H      -2.923881      4.061612      6.386008
  H      -1.428799      3.784516      5.477904
  H      -1.488145      3.458476      7.215864
  H      -3.170918      1.611839      6.834843
  H      -3.118139      1.934755      5.085314
  H      -0.673364      1.046982      6.757544
  H      -0.714491      1.270530      4.981616
  H      -2.569643     -2.543427      5.510152
  H       0.094565     -3.680086      6.025311
  H      -0.825205     -3.973487      4.525126
  H      -2.571243     -3.806901      7.773659
  H      -2.691533     -5.552818      8.027542
  H      -0.111080     -3.885865      8.285483
  H      -1.067594     -4.475098      9.637890
  H      -0.110336     -6.606926      9.525270
  H       1.097122     -5.861924      8.475973
  H      -1.393364     -7.466897      7.695602
  H       0.284068     -7.783171      7.264549
  H      -0.940001     -6.878371      5.303644
  H       0.345900     -5.789553      5.799191
  N      -4.543587     -2.654749      4.745177
  N      -4.861077     -1.649610      5.211921
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.465329278568
  N      -3.149795     -3.794802      2.272007
  C      -2.356700     -4.828016      1.586794
  C      -2.206018     -6.089556      2.414813
  N      -3.460711     -6.383917      3.128143
  C      -4.593507     -6.728753      2.254057
  C      -5.873995     -6.506343      3.028285
  N      -5.840889     -5.199373      3.702758
  Mo     -4.016175     -4.396446      3.963890
  N      -2.905364     -5.231188      5.442606
  C      -3.430339     -6.601729      5.572558
  C      -3.273183     -7.354243      4.241279
  H      -4.498657     -6.580974      5.845132
  H      -2.923775     -7.155642      6.378871
  H      -4.010287     -8.164610      4.153210
  H      -2.278127     -7.810555      4.146076
  H      -6.701145     -6.575674      2.306772
  H      -6.026319     -7.335801      3.750691
  H      -4.570911     -6.053048      1.389339
  H      -4.517176     -7.768791      1.886722
  H      -1.338000     -4.464703      1.375119
  H      -2.794731     -5.081613      0.607307
  H      -1.442377     -5.939758      3.189249
  H      -1.890939     -6.937920      1.776957
  C      -1.725526      3.373242      2.358876
  C      -3.016303      3.463921      1.553652
  C      -4.269156      3.126837      2.349840
  O      -4.241192      1.784545      2.895446
  C      -4.457172      0.777685      1.991278
  O      -4.763322      0.961438      0.816871
  N      -4.260048     -0.427631      2.585107
  C      -4.430735     -1.665609      1.867527
  C      -3.129167     -2.487335      1.523113
  C      -3.130310     -2.671611     -0.036941
  C      -1.747183     -2.664936     -0.694849
  C      -1.043644     -1.311753     -0.467954
  C      -1.439341     -0.673613      0.880249
  C      -1.835596     -1.731141      1.916147
  C     -10.456208     -0.759930     10.575261
  C     -10.407324     -1.850168      9.502673
  C      -8.979637     -2.228761      9.160367
  O      -9.033015     -3.284538      8.171428
  C      -7.828480     -3.610670      7.605917
  O      -6.765084     -3.072232      7.880538
  N      -8.013202     -4.621368      6.711070
  C      -6.967895     -5.120181      5.848748
  C      -7.136401     -4.785460      4.339539
  C      -8.364008     -5.558261      3.797784
  C      -8.841089     -5.015253      2.449333
  C      -9.410557     -3.588075      2.610808
  C      -8.868980     -2.912093      3.880655
  C      -7.402116     -3.267148      4.131722
  C      -2.021602      3.398107      6.275357
  C      -2.490675      1.972233      6.001717
  C      -1.319367      1.021725      5.832247
  O      -1.859320     -0.315085      5.682503
  C      -0.957971     -1.339766      5.790883
  O       0.252088     -1.194676      5.894190
  N      -1.615821     -2.535581      5.810770
  C      -0.914549     -3.773728      5.582396
  C      -1.641289     -4.986093      6.195381
  C      -1.998136     -4.727959      7.677208
  C      -0.754713     -4.654971      8.567001
  C       0.062404     -5.973442      8.539670
  C      -0.401456     -6.917744      7.421024
  C      -0.622425     -6.177807      6.098355
  H      -1.716476      4.098410      3.185370
  H      -0.850268      3.577260      1.725658
  H      -1.601306      2.370781      2.789103
  H      -2.971843      2.799354      0.680663
  H      -3.144521      4.486021      1.164569
  H      -5.168519      3.242087      1.734466
  H      -4.352672      3.767077      3.236166
  H      -4.113596     -0.439505      3.588885
  H      -4.931651     -1.389585      0.932875
  H      -5.136094     -2.314333      2.403239
  H      -3.714694     -3.561993     -0.311921
  H      -3.681068     -1.819126     -0.461709
  H      -1.854490     -2.858456     -1.773338
  H      -1.121211     -3.480028     -0.305833
  H       0.047969     -1.453496     -0.515929
  H      -1.301948     -0.619244     -1.284996
  H      -2.288305      0.010748      0.725284
  H      -0.611585     -0.057511      1.263576
  H      -1.019880     -2.467690      2.016476
  H      -1.963661     -1.279701      2.908253
  H      -9.935055      0.153700     10.244293
  H      -9.980263     -1.096957     11.511908
  H     -11.494233     -0.489207     10.809397
  H     -10.914302     -1.506873      8.584254
  H     -10.945658     -2.749112      9.848018
  H      -8.437417     -2.592841     10.050766
  H      -8.418613     -1.374407      8.749424
  H      -8.957457     -4.979806      6.611481
  H      -6.894605     -6.217749      5.952150
  H      -6.013698     -4.694009      6.186001
  H      -8.168982     -6.637881      3.763292
  H      -9.184516     -5.437827      4.523964
  H      -9.594315     -5.687582      2.010246
  H      -7.993484     -5.000144      1.745035
  H      -9.150634     -2.983362      1.728172
  H     -10.510331     -3.621339      2.652132
  H      -9.475167     -3.199612      4.754242
  H      -8.965244     -1.818693      3.797439
  H      -7.025651     -2.698080      4.989674
  H      -6.815257     -2.946227      3.258965
  H      -2.880587      4.083845      6.355357
  H      -1.371645      3.767203      5.463942
  H      -1.454350      3.461042      7.219173
  H      -3.121679      1.611413      6.832534
  H      -3.111141      1.940829      5.092633
  H      -0.646438      1.036817      6.703910
  H      -0.722219      1.269615      4.941283
  H      -2.574498     -2.549918      5.471612
  H       0.094324     -3.673608      5.997807
  H      -0.815593     -3.991282      4.500522
  H      -2.578942     -3.797454      7.740738
  H      -2.662111     -5.536338      8.022816
  H      -0.127288     -3.815312      8.230604
  H      -1.055895     -4.408777      9.595694
  H      -0.019745     -6.497748      9.504702
  H       1.132710     -5.746796      8.404221
  H      -1.334085     -7.418379      7.728353
  H       0.337955     -7.720984      7.274181
  H      -0.929543     -6.887176      5.317756
  H       0.347426     -5.776109      5.761851
  N      -4.546359     -2.671913      4.737113
  N      -4.853939     -1.667485      5.210167
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.465739429871
  N      -3.168894     -3.813133      2.252959
  C      -2.392310     -4.847627      1.545839
  C      -2.228355     -6.112908      2.370433
  N      -3.469232     -6.406756      3.113916
  C      -4.622810     -6.766405      2.264609
  C      -5.895484     -6.536581      3.058434
  N      -5.853251     -5.219265      3.712823
  Mo     -4.023691     -4.414343      3.953614
  N      -2.893895     -5.241152      5.425968
  C      -3.397069     -6.616793      5.566008
  C      -3.250713     -7.369754      4.231893
  H      -4.458769     -6.609705      5.855222
  H      -2.871542     -7.160807      6.365154
  H      -3.978938     -8.191324      4.160454
  H      -2.249465     -7.812276      4.123174
  H      -6.736248     -6.619223      2.349906
  H      -6.035794     -7.352635      3.796948
  H      -4.618123     -6.102590      1.387737
  H      -4.553217     -7.810912      1.910096
  H      -1.372714     -4.488159      1.313573
  H      -2.854339     -5.094882      0.570689
  H      -1.446614     -5.965948      3.128248
  H      -1.928641     -6.960258      1.723776
  C      -1.743938      3.356955      2.389384
  C      -3.023101      3.442088      1.545473
  C      -4.300802      3.111031      2.314871
  O      -4.276080      1.772847      2.875074
  C      -4.472379      0.760122      1.970896
  O      -4.762352      0.936573      0.789354
  N      -4.278575     -0.441807      2.573137
  C      -4.443394     -1.684018      1.858544
  C      -3.136599     -2.496011      1.522426
  C      -3.110319     -2.660020     -0.040558
  C      -1.712462     -2.651248     -0.672191
  C      -1.002935     -1.305957     -0.413962
  C      -1.430840     -0.678836      0.931813
  C      -1.852395     -1.742874      1.950419
  C     -10.479235     -0.760076     10.562515
  C     -10.424534     -1.847283      9.492946
  C      -8.995897     -2.232188      9.154206
  O      -9.046356     -3.291439      8.170425
  C      -7.837437     -3.632602      7.622265
  O      -6.772548     -3.100294      7.904615
  N      -8.019282     -4.644167      6.728971
  C      -6.975561     -5.133952      5.857624
  C      -7.144219     -4.787545      4.349898
  C      -8.386038     -5.536428      3.801421
  C      -8.851193     -4.974630      2.453509
  C      -9.395466     -3.534874      2.618770
  C      -8.843183     -2.875834      3.894100
  C      -7.380967     -3.259483      4.148453
  C      -1.990948      3.383420      6.314795
  C      -2.469252      1.960923      6.024741
  C      -1.307855      1.012059      5.830129
  O      -1.858227     -0.316623      5.668631
  C      -0.960832     -1.336630      5.753664
  O       0.254377     -1.187804      5.866636
  N      -1.614621     -2.532872      5.764991
  C      -0.910551     -3.771590      5.550410
  C      -1.633777     -4.978042      6.173741
  C      -1.996609     -4.707334      7.651652
  C      -0.758022     -4.610333      8.543354
  C       0.082234     -5.910155      8.521968
  C      -0.378112     -6.875895      7.423841
  C      -0.608939     -6.161045      6.090346
  H      -1.756028      4.089583      3.216216
  H      -0.850758      3.554349      1.772769
  H      -1.624515      2.356220      2.831044
  H      -2.954374      2.769170      0.671655
  H      -3.148880      4.464172      1.145203
  H      -5.191353      3.214580      1.666391
  H      -4.415497      3.765399      3.200812
  H      -4.150691     -0.451797      3.582193
  H      -4.945793     -1.416908      0.921168
  H      -5.139840     -2.337277      2.400352
  H      -3.693091     -3.545403     -0.338546
  H      -3.649992     -1.799018     -0.465869
  H      -1.800581     -2.828927     -1.756876
  H      -1.097931     -3.476249     -0.281914
  H       0.090910     -1.456704     -0.432665
  H      -1.232472     -0.602511     -1.233138
  H      -2.274965      0.007988      0.763870
  H      -0.610485     -0.068978      1.340096
  H      -1.039052     -2.479691      2.061609
  H      -2.005009     -1.300595      2.945409
  H      -9.955121      0.147571     10.233708
  H     -10.010521     -1.097447     11.496138
  H     -11.518255     -0.483768     10.792973
  H     -10.925928     -1.503659      8.576782
  H     -10.965615     -2.742036      9.836870
  H      -8.456793     -2.593109     10.043774
  H      -8.432872     -1.382936      8.740629
  H      -8.965810     -4.989605      6.618429
  H      -6.898894     -6.232642      5.952561
  H      -6.022179     -4.704859      6.195632
  H      -8.209725     -6.620751      3.762720
  H      -9.206855     -5.407128      4.525812
  H      -9.617202     -5.631560      2.008306
  H      -7.999851     -4.969899      1.752784
  H      -9.121020     -2.927280      1.739637
  H     -10.498254     -3.549210      2.655024
  H      -9.457809     -3.159403      4.764451
  H      -8.918978     -1.778527      3.814861
  H      -6.993273     -2.701288      5.010285
  H      -6.785449     -2.941815      3.278677
  H      -2.848548      4.073699      6.402494
  H      -1.340263      3.757168      5.507319
  H      -1.419051      3.436104      7.260588
  H      -3.090574      1.591046      6.853207
  H      -3.100368      1.942672      5.124316
  H      -0.626948      1.013820      6.690428
  H      -0.718986      1.271906      4.937808
  H      -2.575990     -2.553011      5.437433
  H       0.096635     -3.664995      5.971829
  H      -0.804907     -3.998877      4.471722
  H      -2.585685     -3.783047      7.703514
  H      -2.655055     -5.516622      8.005080
  H      -0.143619     -3.760444      8.206857
  H      -1.067938     -4.369140      9.570479
  H       0.023845     -6.421231      9.494767
  H       1.144591     -5.664770      8.366085
  H      -1.305408     -7.378501      7.745072
  H       0.367504     -7.673295      7.286689
  H      -0.912930     -6.882939      5.324670
  H       0.356531     -5.758780      5.742630
  N      -4.548857     -2.691250      4.729450
  N      -4.852833     -1.684052      5.207190
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.466791062299
  N      -3.175266     -3.828645      2.245988
  C      -2.406116     -4.865327      1.534485
  C      -2.244784     -6.132959      2.356736
  N      -3.481862     -6.423334      3.106617
  C      -4.638808     -6.782383      2.264120
  C      -5.907277     -6.549412      3.061894
  N      -5.864543     -5.229487      3.713344
  Mo     -4.031123     -4.429069      3.945302
  N      -2.896009     -5.251997      5.413173
  C      -3.401411     -6.627987      5.558869
  C      -3.259527     -7.384031      4.225531
  H      -4.462991     -6.617374      5.850421
  H      -2.875168     -7.172282      6.357730
  H      -3.988286     -8.205338      4.159098
  H      -2.259180     -7.826842      4.114115
  H      -6.748943     -6.634212      2.355631
  H      -6.045747     -7.363799      3.802536
  H      -4.637283     -6.119776      1.387508
  H      -4.572428     -7.827303      1.910128
  H      -1.385535     -4.510161      1.304807
  H      -2.869507     -5.107066      0.559195
  H      -1.459348     -5.988265      3.110756
  H      -1.950797     -6.981143      1.708738
  C      -1.789973      3.334935      2.411068
  C      -3.074518      3.448760      1.593239
  C      -4.339645      3.097134      2.369025
  O      -4.307207      1.751062      2.907457
  C      -4.475289      0.747183      1.986282
  O      -4.742329      0.932437      0.801170
  N      -4.293860     -0.456586      2.582920
  C      -4.442371     -1.697745      1.861839
  C      -3.127812     -2.499500      1.534217
  C      -3.078082     -2.627282     -0.031224
  C      -1.675148     -2.592173     -0.646244
  C      -0.974837     -1.251465     -0.338867
  C      -1.422450     -0.660805      1.017939
  C      -1.854726     -1.751629      2.000442
  C     -10.469591     -0.713019     10.528834
  C     -10.424882     -1.833376      9.490545
  C      -8.999766     -2.187027      9.108917
  O      -9.056751     -3.264689      8.145303
  C      -7.850255     -3.616502      7.601806
  O      -6.785387     -3.080988      7.874219
  N      -8.030414     -4.648975      6.732281
  C      -6.987092     -5.140110      5.861149
  C      -7.155747     -4.802029      4.352344
  C      -8.390334     -5.559827      3.806799
  C      -8.854607     -5.009898      2.456023
  C      -9.410545     -3.576388      2.616754
  C      -8.866214     -2.908501      3.890623
  C      -7.403078     -3.279165      4.145611
  C      -1.912405      3.398002      6.264177
  C      -2.418494      1.980887      5.985287
  C      -1.272430      1.007209      5.795686
  O      -1.839534     -0.314219      5.642092
  C      -0.948444     -1.345189      5.722748
  O       0.267120     -1.206854      5.830657
  N      -1.609423     -2.537867      5.722090
  C      -0.907661     -3.781065      5.530305
  C      -1.635182     -4.983162      6.159242
  C      -1.999115     -4.703664      7.635369
  C      -0.761464     -4.594300      8.529757
  C       0.098041     -5.882712      8.504592
  C      -0.369984     -6.865936      7.425005
  C      -0.611543     -6.168327      6.083225
  H      -1.782270      4.044717      3.250952
  H      -0.907627      3.542023      1.786551
  H      -1.675449      2.324421      2.827446
  H      -3.022500      2.803369      0.704329
  H      -3.197330      4.480551      1.225071
  H      -5.234055      3.208625      1.734866
  H      -4.445600      3.733921      3.263049
  H      -4.205150     -0.471698      3.605907
  H      -4.944952     -1.436676      0.921271
  H      -5.129089     -2.361412      2.403833
  H      -3.651527     -3.508089     -0.361541
  H      -3.616179     -1.759328     -0.440247
  H      -1.750952     -2.739451     -1.736886
  H      -1.061354     -3.424636     -0.276274
  H       0.116801     -1.399694     -0.344754
  H      -1.192358     -0.527328     -1.140092
  H      -2.262295      0.028396      0.857893
  H      -0.610124     -0.060670      1.455396
  H      -1.043327     -2.489469      2.103616
  H      -2.024092     -1.335206      3.005312
  H      -9.987940      0.201355     10.150465
  H      -9.952743     -1.005641     11.454239
  H     -11.506835     -0.462246     10.793112
  H     -10.971224     -1.532995      8.583111
  H     -10.925680     -2.733984      9.882488
  H      -8.420305     -2.517082      9.984569
  H      -8.473753     -1.330768      8.661160
  H      -8.978905     -4.985300      6.615317
  H      -6.905843     -6.236824      5.961412
  H      -6.036064     -4.706774      6.199272
  H      -8.207356     -6.642099      3.774021
  H      -9.213304     -5.430852      4.529333
  H      -9.612439     -5.673497      2.011278
  H      -8.001242     -5.001206      1.758216
  H      -9.140201     -2.971316      1.736483
  H     -10.511668     -3.599353      2.652338
  H      -9.479403     -3.192317      4.761226
  H      -8.950833     -1.813747      3.808349
  H      -7.020032     -2.715172      5.004408
  H      -6.811315     -2.962416      3.274071
  H      -2.747578      4.107047      6.360222
  H      -1.265772      3.758461      5.451268
  H      -1.331114      3.437045      7.199399
  H      -3.034647      1.626389      6.822601
  H      -3.057548      1.970185      5.089235
  H      -0.592459      1.001685      6.662908
  H      -0.674923      1.250776      4.899648
  H      -2.572770     -2.556425      5.400848
  H       0.095571     -3.670589      5.961967
  H      -0.787481     -4.020546      4.455633
  H      -2.591381     -3.780575      7.680182
  H      -2.655707     -5.513741      7.993385
  H      -0.158114     -3.732851      8.198327
  H      -1.076165     -4.362113      9.558003
  H       0.068775     -6.384478      9.483497
  H       1.153129     -5.622411      8.323626
  H      -1.294799     -7.365770      7.760811
  H       0.376730     -7.664254      7.293530
  H      -0.921868     -6.900030      5.329477
  H       0.352755     -5.771006      5.723465
  N      -4.544295     -2.708388      4.727463
  N      -4.837437     -1.700776      5.210734
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.467228029122
  N      -3.183407     -3.832115      2.241871
  C      -2.418990     -4.869935      1.529932
  C      -2.261413     -6.138899      2.349114
  N      -3.496945     -6.426587      3.097288
  C      -4.650834     -6.775564      2.254960
  C      -5.915252     -6.545168      3.054612
  N      -5.876768     -5.227091      3.715449
  Mo     -4.038761     -4.434020      3.939112
  N      -2.897455     -5.258783      5.396908
  C      -3.422209     -6.632037      5.543578
  C      -3.281722     -7.389555      4.211955
  H      -4.488684     -6.606071      5.829390
  H      -2.906251     -7.185423      6.344922
  H      -4.014248     -8.205692      4.143654
  H      -2.284911     -7.837448      4.102149
  H      -6.753829     -6.626500      2.346821
  H      -6.051359     -7.366304      3.790110
  H      -4.647690     -6.106039      1.386271
  H      -4.585979     -7.818159      1.892690
  H      -1.398660     -4.516981      1.307541
  H      -2.878220     -5.108128      0.555024
  H      -1.475488     -5.996754      3.102115
  H      -1.971154     -6.987203      1.700067
  C      -1.831086      3.367852      2.331195
  C      -3.130778      3.466459      1.542100
  C      -4.368271      3.103113      2.342224
  O      -4.314998      1.758824      2.886041
  C      -4.488880      0.749756      1.979268
  O      -4.750796      0.926056      0.791839
  N      -4.297707     -0.452397      2.585761
  C      -4.442780     -1.695835      1.866084
  C      -3.122850     -2.495694      1.544964
  C      -3.054696     -2.604917     -0.016183
  C      -1.648085     -2.577761     -0.614558
  C      -0.939491     -1.250216     -0.282516
  C      -1.396218     -0.668670      1.070047
  C      -1.851322     -1.765139      2.032175
  C     -10.476809     -0.688881     10.508542
  C     -10.436792     -1.834458      9.498636
  C      -9.016874     -2.146187      9.070934
  O      -9.075558     -3.243054      8.129997
  C      -7.871819     -3.596378      7.584960
  O      -6.807898     -3.048301      7.844655
  N      -8.047237     -4.653228      6.739991
  C      -6.999989     -5.144339      5.870041
  C      -7.168391     -4.811307      4.360676
  C      -8.394821     -5.579561      3.817350
  C      -8.855654     -5.041995      2.462790
  C      -9.425372     -3.615680      2.618091
  C      -8.894515     -2.939932      3.893960
  C      -7.430195     -3.294151      4.153315
  C      -1.847346      3.375742      6.349916
  C      -2.372275      1.976980      6.027868
  C      -1.231741      0.999235      5.824850
  O      -1.806246     -0.318913      5.660361
  C      -0.922448     -1.356603      5.727934
  O       0.291084     -1.226166      5.840586
  N      -1.591474     -2.544972      5.698073
  C      -0.895207     -3.792884      5.521224
  C      -1.633712     -4.992880      6.145103
  C      -1.993288     -4.705113      7.619896
  C      -0.753175     -4.573305      8.502132
  C       0.131498     -5.846453      8.469371
  C      -0.347186     -6.855197      7.419874
  C      -0.613076     -6.184553      6.072303
  H      -1.816092      4.078222      3.170353
  H      -0.967070      3.585297      1.692265
  H      -1.695032      2.357028      2.742508
  H      -3.090727      2.820277      0.655696
  H      -3.274043      4.497913      1.177246
  H      -5.270941      3.208522      1.732668
  H      -4.457703      3.736317      3.230605
  H      -4.216367     -0.465528      3.601402
  H      -4.947875     -1.440770      0.927091
  H      -5.121030     -2.364703      2.413070
  H      -3.631239     -3.474078     -0.363168
  H      -3.578945     -1.725659     -0.419270
  H      -1.715943     -2.708441     -1.702989
  H      -1.044956     -3.421724     -0.252954
  H       0.147296     -1.413804     -0.275619
  H      -1.138436     -0.513994     -1.072977
  H      -2.224080      0.036147      0.906299
  H      -0.583186     -0.085710      1.524068
  H      -1.048992     -2.515400      2.139096
  H      -2.029638     -1.358986      3.034000
  H     -10.044963      0.232470     10.086836
  H      -9.909523     -0.936755     11.419766
  H     -11.509802     -0.469500     10.808401
  H     -11.030696     -1.576864      8.606129
  H     -10.888977     -2.741673      9.931329
  H      -8.391418     -2.438120      9.929854
  H      -8.537709     -1.281377      8.586635
  H      -8.999009     -4.988109      6.618320
  H      -6.913543     -6.240083      5.975003
  H      -6.054443     -4.703700      6.212830
  H      -8.204435     -6.659326      3.791012
  H      -9.220663     -5.451256      4.537437
  H      -9.603618     -5.712632      2.016586
  H      -7.998344     -5.028496      1.769881
  H      -9.155977     -3.011929      1.737558
  H     -10.525789     -3.648413      2.648777
  H      -9.508559     -3.226735      4.763024
  H      -8.990323     -1.847950      3.810548
  H      -7.056328     -2.726447      5.012888
  H      -6.839702     -2.973738      3.282471
  H      -2.676551      4.095813      6.447591
  H      -1.174077      3.741306      5.556991
  H      -1.280918      3.383579      7.297600
  H      -3.006809      1.611837      6.851388
  H      -3.003366      1.995816      5.126691
  H      -0.549313      0.985839      6.687513
  H      -0.636948      1.249378      4.932725
  H      -2.557042     -2.554742      5.382040
  H       0.098974     -3.683443      5.968188
  H      -0.753787     -4.033286      4.449771
  H      -2.596723     -3.788480      7.663227
  H      -2.634249     -5.519470      7.986526
  H      -0.172069     -3.705123      8.164940
  H      -1.064850     -4.343547      9.530755
  H       0.141469     -6.331265      9.454732
  H       1.173958     -5.570961      8.251811
  H      -1.261703     -7.351248      7.780633
  H       0.401851     -7.652488      7.290138
  H      -0.936516     -6.929962      5.336338
  H       0.345310     -5.798290      5.689794
  N      -4.538974     -2.724615      4.741050
  N      -4.813131     -1.729173      5.241704
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.467995209293
  N      -3.205030     -3.849534      2.224732
  C      -2.452187     -4.885658      1.497539
  C      -2.286084     -6.159067      2.310477
  N      -3.509259     -6.447275      3.081893
  C      -4.678051     -6.807335      2.260987
  C      -5.934381     -6.573983      3.076839
  N      -5.891955     -5.249004      3.721917
  Mo     -4.050331     -4.452738      3.927074
  N      -2.891212     -5.268766      5.374526
  C      -3.403413     -6.644118      5.530840
  C      -3.270007     -7.403610      4.199196
  H      -4.465760     -6.625263      5.827457
  H      -2.875466     -7.190412      6.328287
  H      -3.993972     -8.229117      4.143307
  H      -2.268189     -7.839174      4.080537
  H      -6.782136     -6.667388      2.380347
  H      -6.057814     -7.385887      3.824160
  H      -4.689373     -6.145774      1.384436
  H      -4.617610     -7.853159      1.908018
  H      -1.433217     -4.534665      1.265500
  H      -2.923499     -5.116786      0.526458
  H      -1.486325     -6.020156      3.049973
  H      -2.008809     -7.005880      1.653703
  C      -1.858514      3.341445      2.379318
  C      -3.154511      3.465393      1.583847
  C      -4.403726      3.087177      2.368554
  O      -4.352529      1.738545      2.898876
  C      -4.513238      0.735379      1.982426
  O      -4.766015      0.917733      0.794988
  N      -4.324002     -0.469368      2.582420
  C      -4.456490     -1.712518      1.860477
  C      -3.126521     -2.501734      1.553167
  C      -3.015670     -2.579423     -0.009034
  C      -1.588573     -2.556418     -0.566989
  C      -0.868257     -1.244759     -0.188346
  C      -1.364096     -0.678981      1.157722
  C      -1.862985     -1.786689      2.090368
  C     -10.484350     -0.675798     10.483391
  C     -10.443996     -1.847347      9.502265
  C      -9.028750     -2.136051      9.043719
  O      -9.085830     -3.252217      8.123713
  C      -7.882323     -3.611385      7.583916
  O      -6.822030     -3.053633      7.830180
  N      -8.054138     -4.680569      6.754580
  C      -7.008207     -5.162947      5.878484
  C      -7.178921     -4.822182      4.371076
  C      -8.417308     -5.572101      3.827248
  C      -8.871738     -5.021014      2.475050
  C      -9.421693     -3.584839      2.634756
  C      -8.879680     -2.920443      3.911179
  C      -7.419054     -3.297870      4.169288
  C      -1.810143      3.393816      6.295058
  C      -2.354418      1.999205      5.979859
  C      -1.219605      1.002495      5.782436
  O      -1.803730     -0.312788      5.626013
  C      -0.923092     -1.354239      5.680431
  O       0.290936     -1.227516      5.789063
  N      -1.591424     -2.540518      5.642741
  C      -0.894988     -3.790980      5.484716
  C      -1.631217     -4.985863      6.118122
  C      -1.995753     -4.685788      7.589625
  C      -0.759872     -4.543653      8.481150
  C       0.142504     -5.805773      8.448517
  C      -0.335804     -6.829200      7.411746
  C      -0.606249     -6.173007      6.055912
  H      -1.846710      4.025783      3.241502
  H      -0.985956      3.577153      1.751016
  H      -1.729602      2.319435      2.760125
  H      -3.111039      2.843038      0.679485
  H      -3.289879      4.505084      1.245002
  H      -5.302792      3.196236      1.749932
  H      -4.505317      3.709776      3.266147
  H      -4.257739     -0.485062      3.596721
  H      -4.961218     -1.467104      0.918844
  H      -5.125417     -2.385130      2.411696
  H      -3.592518     -3.435076     -0.389531
  H      -3.519772     -1.685422     -0.410233
  H      -1.627768     -2.662331     -1.661414
  H      -1.005720     -3.417087     -0.204891
  H       0.217762     -1.426467     -0.144058
  H      -1.026977     -0.490429     -0.975582
  H      -2.180044      0.038975      0.974850
  H      -0.558212     -0.111929      1.648967
  H      -1.069180     -2.546212      2.213355
  H      -2.070731     -1.395708      3.092800
  H     -10.088117      0.244327     10.025171
  H      -9.884872     -0.885081     11.384161
  H     -11.513708     -0.473285     10.807219
  H     -11.068578     -1.627375      8.620055
  H     -10.861526     -2.753779      9.970716
  H      -8.373834     -2.396870      9.891437
  H      -8.582477     -1.269335      8.530792
  H      -9.006264     -5.011377      6.629507
  H      -6.916723     -6.258579      5.979482
  H      -6.067156     -4.716272      6.222607
  H      -8.241993     -6.655565      3.797913
  H      -9.240572     -5.435464      4.548118
  H      -9.629893     -5.679580      2.025961
  H      -8.013204     -5.016475      1.783391
  H      -9.144603     -2.980476      1.756360
  H     -10.523122     -3.602333      2.665901
  H      -9.497727     -3.201793      4.779185
  H      -8.959887     -1.825736      3.829654
  H      -7.034883     -2.738583      5.030561
  H      -6.823627     -2.981053      3.299894
  H      -2.621605      4.118796      6.415128
  H      -1.154669      3.759771      5.494875
  H      -1.224090      3.389314      7.221791
  H      -2.990743      1.648430      6.811899
  H      -2.989552      2.022306      5.073827
  H      -0.534832      0.988852      6.649572
  H      -0.622141      1.239116      4.885770
  H      -2.560247     -2.552701      5.337497
  H       0.094908     -3.675482      5.938971
  H      -0.742701     -4.041162      4.417442
  H      -2.601536     -3.769535      7.621420
  H      -2.639172     -5.498713      7.959590
  H      -0.187358     -3.663657      8.153267
  H      -1.081203     -4.325031      9.509310
  H       0.173103     -6.283552      9.439175
  H       1.179859     -5.516402      8.214065
  H      -1.248688     -7.325648      7.780177
  H       0.416473     -7.624359      7.290018
  H      -0.930040     -6.926860      5.327688
  H       0.350250     -5.786961      5.666941
  N      -4.541961     -2.745095      4.734549
  N      -4.811363     -1.746885      5.238201
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.468036693259
  N      -3.206523     -3.870076      2.209964
  C      -2.466338     -4.908390      1.473296
  C      -2.298623     -6.183399      2.286097
  N      -3.514753     -6.465633      3.073786
  C      -4.695038     -6.831120      2.266218
  C      -5.946484     -6.589534      3.089988
  N      -5.897107     -5.259731      3.721595
  Mo     -4.050653     -4.465577      3.918207
  N      -2.886113     -5.275904      5.359397
  C      -3.390542     -6.650198      5.526655
  C      -3.261320     -7.414684      4.196568
  H      -4.448816     -6.634475      5.829645
  H      -2.855912     -7.188910      6.323529
  H      -3.979165     -8.247381      4.150957
  H      -2.255344     -7.841135      4.074535
  H      -6.800741     -6.689581      2.400836
  H      -6.064982     -7.393102      3.845799
  H      -4.711529     -6.176120      1.383160
  H      -4.641366     -7.879941      1.921677
  H      -1.446253     -4.563195      1.231027
  H      -2.950458     -5.136193      0.505347
  H      -1.489191     -6.047299      3.015926
  H      -2.032968     -7.032256      1.626878
  C      -1.903123      3.377664      2.382863
  C      -3.196224      3.474327      1.566241
  C      -4.454401      3.075228      2.333994
  O      -4.382234      1.729038      2.870567
  C      -4.511930      0.715847      1.952579
  O      -4.763404      0.888037      0.763006
  N      -4.331680     -0.483404      2.563130
  C      -4.449485     -1.734526      1.848270
  C      -3.113592     -2.515094      1.556275
  C      -2.972632     -2.564461     -0.005915
  C      -1.539598     -2.505875     -0.541960
  C      -0.843925     -1.194059     -0.117761
  C      -1.369204     -0.665410      1.234779
  C      -1.869305     -1.798224      2.131450
  C     -10.480787     -0.672323     10.483850
  C     -10.444618     -1.847290      9.509285
  C      -9.031178     -2.140863      9.043021
  O      -9.088330     -3.256377      8.122604
  C      -7.882277     -3.622228      7.588359
  O      -6.818329     -3.074213      7.844325
  N      -8.053500     -4.690292      6.758276
  C      -7.007424     -5.168846      5.879367
  C      -7.179844     -4.825881      4.373656
  C      -8.421647     -5.569336      3.831622
  C      -8.877903     -5.011966      2.484276
  C      -9.423113     -3.575390      2.652927
  C      -8.871716     -2.914574      3.924935
  C      -7.413382     -3.299964      4.173595
  C      -1.738491      3.385084      6.282989
  C      -2.303904      2.000560      5.970693
  C      -1.192689      1.000505      5.748676
  O      -1.791766     -0.303739      5.589919
  C      -0.913868     -1.350261      5.637364
  O       0.303540     -1.228495      5.740625
  N      -1.584871     -2.534033      5.599907
  C      -0.894160     -3.791075      5.459256
  C      -1.634337     -4.979503      6.103064
  C      -2.012383     -4.673806      7.572247
  C      -0.786847     -4.541670      8.492898
  C       0.118227     -5.805138      8.461418
  C      -0.360992     -6.829076      7.420177
  C      -0.613457     -6.171210      6.055701
  H      -1.915525      4.068143      3.244284
  H      -1.027003      3.625483      1.763999
  H      -1.755040      2.358523      2.769496
  H      -3.126278      2.848747      0.659528
  H      -3.351017      4.512293      1.224218
  H      -5.350429      3.159804      1.695083
  H      -4.586594      3.705349      3.231751
  H      -4.282946     -0.493329      3.586069
  H      -4.949310     -1.500661      0.899757
  H      -5.112492     -2.406778      2.405182
  H      -3.527901     -3.422754     -0.413140
  H      -3.485651     -1.675115     -0.396554
  H      -1.559349     -2.588121     -1.641166
  H      -0.952357     -3.363743     -0.192416
  H       0.240593     -1.362834     -0.059627
  H      -0.996952     -0.426134     -0.889311
  H      -2.187790      0.042422      1.055514
  H      -0.582934     -0.097650      1.755523
  H      -1.071675     -2.549724      2.248577
  H      -2.098492     -1.431058      3.141115
  H     -10.087326      0.241738     10.017915
  H      -9.876540     -0.877209     11.377858
  H     -11.508340     -0.464338     10.814769
  H     -11.072985     -1.631343      8.632421
  H     -10.859993     -2.748729      9.985913
  H      -8.373710     -2.401835      9.885591
  H      -8.586566     -1.275832      8.528771
  H      -9.005566     -5.014178      6.629802
  H      -6.915620     -6.263449      5.980500
  H      -6.069851     -4.717361      6.225751
  H      -8.250258     -6.653206      3.797741
  H      -9.240314     -5.431784      4.555931
  H      -9.637778     -5.666465      2.033311
  H      -8.021727     -5.006085      1.791859
  H      -9.151994     -2.970779      1.776307
  H     -10.520991     -3.590230      2.692554
  H      -9.484488     -3.193552      4.794714
  H      -8.947951     -1.819568      3.845611
  H      -7.022624     -2.742261      5.031872
  H      -6.821758     -2.987364      3.302737
  H      -2.543466      4.130706      6.389828
  H      -1.065981      3.731777      5.480524
  H      -1.161718      3.373216      7.224642
  H      -2.928724      1.648934      6.805420
  H      -2.949318      2.039042      5.082769
  H      -0.501166      0.972464      6.599518
  H      -0.606748      1.243913      4.848757
  H      -2.555694     -2.545719      5.300553
  H       0.094295     -3.675222      5.921936
  H      -0.734785     -4.048997      4.393218
  H      -2.612299     -3.752263      7.592291
  H      -2.672856     -5.484742      7.932781
  H      -0.206798     -3.647813      8.190778
  H      -1.126940     -4.342415      9.521492
  H       0.151431     -6.286246      9.454817
  H       1.158100     -5.511649      8.226699
  H      -1.284558     -7.320737      7.780415
  H       0.387399     -7.630833      7.310407
  H      -0.940099     -6.925725      5.326769
  H       0.350867     -5.790908      5.672145
  N      -4.530554     -2.752560      4.724397
  N      -4.802850     -1.740898      5.220624
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6291.426388711108
  N      -3.214769     -3.869111      2.208641
  C      -2.485030     -4.908400      1.463090
  C      -2.313806     -6.183911      2.274346
  N      -3.527620     -6.465077      3.064500
  C      -4.710067     -6.822261      2.257375
  C      -5.959158     -6.580360      3.084740
  N      -5.906436     -5.252966      3.722073
  Mo     -4.057012     -4.466945      3.918078
  N      -2.890645     -5.284722      5.350553
  C      -3.402938     -6.656279      5.514774
  C      -3.274346     -7.417426      4.183258
  H      -4.462271     -6.635025      5.815036
  H      -2.872698     -7.200005      6.311648
  H      -3.991434     -8.250345      4.135429
  H      -2.267675     -7.842280      4.060406
  H      -6.814937     -6.676311      2.396110
  H      -6.076048     -7.387554      3.837643
  H      -4.724813     -6.162154      1.378395
  H      -4.660102     -7.869576      1.907096
  H      -1.464376     -4.566360      1.209454
  H      -2.981954     -5.135424      0.498791
  H      -1.501271     -6.049575      3.000953
  H      -2.052112     -7.032313      1.613090
  C      -1.873937      3.368857      2.323094
  C      -3.165092      3.461278      1.505517
  C      -4.420263      3.079365      2.279496
  O      -4.354013      1.741206      2.836283
  C      -4.499536      0.719973      1.934793
  O      -4.736649      0.879557      0.738339
  N      -4.325832     -0.473741      2.558150
  C      -4.448209     -1.728294      1.849971
  C      -3.114028     -2.510126      1.563034
  C      -2.963813     -2.550862      0.001733
  C      -1.525144     -2.512273     -0.522466
  C      -0.812171     -1.211154     -0.090011
  C      -1.356128     -0.671750      1.250742
  C      -1.875628     -1.793925      2.149419
  C     -10.500031     -0.728535     10.524632
  C     -10.461759     -1.912347      9.559151
  C      -9.051673     -2.180745      9.071109
  O      -9.104551     -3.293022      8.147620
  C      -7.898029     -3.645559      7.604795
  O      -6.836310     -3.090695      7.862488
  N      -8.064940     -4.707940      6.765333
  C      -7.015525     -5.176996      5.881422
  C      -7.186692     -4.819352      4.378124
  C      -8.433287     -5.551121      3.826180
  C      -8.875365     -4.982579      2.476248
  C      -9.411254     -3.542066      2.646956
  C      -8.867476     -2.895678      3.932425
  C      -7.411653     -3.289293      4.192381
  C      -1.750501      3.399894      6.270988
  C      -2.304977      1.998922      5.986379
  C      -1.185969      0.992803      5.778712
  O      -1.783077     -0.312851      5.616879
  C      -0.904425     -1.359652      5.661572
  O       0.314149     -1.238087      5.770742
  N      -1.578982     -2.541749      5.609269
  C      -0.894916     -3.801765      5.462396
  C      -1.642947     -4.988524      6.100657
  C      -2.024702     -4.678584      7.567144
  C      -0.803370     -4.505328      8.470256
  C       0.133736     -5.737410      8.432405
  C      -0.343899     -6.792993      7.433257
  C      -0.621147     -6.179472      6.062735
  H      -1.884713      4.069799      3.172654
  H      -1.001525      3.604812      1.700844
  H      -1.725913      2.354814      2.726433
  H      -3.098068      2.824746      0.609096
  H      -3.318216      4.496038      1.147262
  H      -5.314011      3.160617      1.638200
  H      -4.550564      3.720560      3.167606
  H      -4.269800     -0.479659      3.574906
  H      -4.945019     -1.495841      0.900618
  H      -5.114253     -2.395017      2.409827
  H      -3.530710     -3.399332     -0.412700
  H      -3.460586     -1.650299     -0.388659
  H      -1.537492     -2.590439     -1.621869
  H      -0.952841     -3.380507     -0.168554
  H       0.271023     -1.398717     -0.009325
  H      -0.936815     -0.440948     -0.869407
  H      -2.169252      0.038393      1.053618
  H      -0.575547     -0.104441      1.778447
  H      -1.081498     -2.545481      2.285709
  H      -2.120577     -1.416561      3.151478
  H     -10.134478      0.190606     10.042702
  H      -9.871411     -0.912677     11.408835
  H     -11.524301     -0.539288     10.873917
  H     -11.111176     -1.715746      8.691168
  H     -10.851521     -2.818248     10.050220
  H      -8.376269     -2.432642      9.902413
  H      -8.629280     -1.306549      8.553078
  H      -9.016552     -5.036865      6.638207
  H      -6.924770     -6.273320      5.973744
  H      -6.080633     -4.723164      6.235004
  H      -8.270413     -6.636667      3.789531
  H      -9.255703     -5.409628      4.546740
  H      -9.637781     -5.629152      2.014574
  H      -8.012029     -4.978606      1.791132
  H      -9.123350     -2.931926      1.775798
  H     -10.512801     -3.548721      2.672500
  H      -9.490501     -3.181382      4.795307
  H      -8.937518     -1.798914      3.862488
  H      -7.026321     -2.742894      5.062019
  H      -6.808912     -2.968372      3.330308
  H      -2.556023      4.135241      6.395949
  H      -1.113327      3.753457      5.451653
  H      -1.144961      3.403764      7.189984
  H      -2.922081      1.660663      6.832136
  H      -2.955350      2.017119      5.096861
  H      -0.499885      0.969673      6.642633
  H      -0.586908      1.230981      4.879417
  H      -2.550319     -2.546259      5.310761
  H       0.090810     -3.692540      5.932771
  H      -0.730248     -4.050434      4.393953
  H      -2.648784     -3.776359      7.585974
  H      -2.657002     -5.499659      7.938136
  H      -0.254855     -3.603632      8.158168
  H      -1.142534     -4.311047      9.499965
  H       0.210790     -6.187486      9.430067
  H       1.149119     -5.427111      8.154549
  H      -1.252966     -7.279700      7.821571
  H       0.410209     -7.588665      7.331366
  H      -0.955406     -6.951781      5.363187
  H       0.332568     -5.813093      5.650266
  N      -4.529502     -2.758408      4.735847
  N      -4.798699     -1.749911      5.237316
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.468656609753
  N      -3.214710     -3.870939      2.207198
  C      -2.484963     -4.910774      1.462425
  C      -2.313353     -6.185661      2.275016
  N      -3.527174     -6.466153      3.065679
  C      -4.709472     -6.824258      2.259024
  C      -5.958558     -6.581230      3.086038
  N      -5.905504     -5.252925      3.721517
  Mo     -4.056057     -4.467143      3.916912
  N      -2.890132     -5.283426      5.350447
  C      -3.402934     -6.654581      5.516217
  C      -3.274252     -7.417276      4.185525
  H      -4.462311     -6.632703      5.816292
  H      -2.872974     -7.197540      6.313796
  H      -3.991530     -8.250074      4.138462
  H      -2.267660     -7.842510      4.063344
  H      -6.814234     -6.677938      2.397388
  H      -6.075780     -7.387374      3.840009
  H      -4.724198     -6.165196      1.379256
  H      -4.659497     -7.871988      1.909985
  H      -1.464435     -4.568787      1.208256
  H      -2.982050     -5.138788      0.498428
  H      -1.500713     -6.050481      3.001332
  H      -2.051648     -7.034678      1.614577
  C      -1.876466      3.367016      2.329748
  C      -3.167648      3.461186      1.512430
  C      -4.422635      3.077290      2.285656
  O      -4.356109      1.737889      2.839360
  C      -4.501731      0.718168      1.936105
  O      -4.739339      0.879529      0.739992
  N      -4.327438     -0.476335      2.557919
  C      -4.449564     -1.730661      1.849197
  C      -3.115140     -2.511777      1.561479
  C      -2.965678     -2.551963      0.000142
  C      -1.527266     -2.512397     -0.524758
  C      -0.814763     -1.211015     -0.092290
  C      -1.358345     -0.672326      1.248870
  C      -1.876799     -1.795032      2.147492
  C     -10.499314     -0.728029     10.525169
  C     -10.460466     -1.911467      9.559274
  C      -9.050355     -2.178659      9.070671
  O      -9.102927     -3.290723      8.146977
  C      -7.896546     -3.642708      7.603503
  O      -6.834751     -3.087616      7.860580
  N      -8.063738     -4.705251      6.764403
  C      -7.014841     -5.174581      5.880151
  C      -7.185831     -4.818259      4.376506
  C      -8.432446     -5.550401      3.825021
  C      -8.874116     -4.983239      2.474350
  C      -9.409832     -3.542472      2.643330
  C      -8.866294     -2.894786      3.928228
  C      -7.410618     -3.288374      4.188988
  C      -1.749064      3.399378      6.272516
  C      -2.303333      1.998567      5.986741
  C      -1.184163      0.992594      5.779074
  O      -1.781137     -0.313010      5.616230
  C      -0.902406     -1.359701      5.661035
  O       0.316081     -1.238062      5.771032
  N      -1.576883     -2.541813      5.608335
  C      -0.893209     -3.801945      5.461999
  C      -1.642505     -4.987628      6.100643
  C      -2.024536     -4.676284      7.566725
  C      -0.803371     -4.503459      8.470086
  C       0.132672     -5.736403      8.433429
  C      -0.345515     -6.792287      7.434896
  C      -0.621731     -6.179489      6.063895
  H      -1.887318      4.065954      3.180944
  H      -1.004105      3.604548      1.708050
  H      -1.728294      2.352042      2.730706
  H      -3.100598      2.826790      0.614535
  H      -3.320941      4.496757      1.156608
  H      -5.316506      3.159896      1.644751
  H      -4.552834      3.716417      3.175246
  H      -4.271006     -0.483051      3.574627
  H      -4.946946     -1.498196      0.900116
  H      -5.115027     -2.397836      2.409197
  H      -3.532301     -3.400621     -0.414264
  H      -3.463157     -1.651552     -0.389733
  H      -1.540119     -2.590233     -1.624171
  H      -0.954303     -3.380422     -0.171384
  H       0.268582     -1.398005     -0.012202
  H      -0.940216     -0.440635     -0.871397
  H      -2.171964      0.037433      1.052340
  H      -0.577825     -0.104729      1.776372
  H      -1.082218     -2.546219      2.283241
  H      -2.121438     -1.417999      3.149745
  H     -10.134619      0.191563     10.043447
  H      -9.870250     -0.912025     11.409105
  H     -11.523611     -0.539698     10.874857
  H     -11.110324     -1.715089      8.691562
  H     -10.849378     -2.817828     10.050190
  H      -8.374507     -2.430342      9.901692
  H      -8.628695     -1.304045      8.552750
  H      -9.015383     -5.034343      6.637918
  H      -6.924210     -6.270867      5.973123
  H      -6.079858     -4.720558      6.233267
  H      -8.269744     -6.636012      3.789562
  H      -9.255017     -5.408002      4.545228
  H      -9.636524     -5.630186      2.013181
  H      -8.010600     -4.980148      1.789447
  H      -9.121601     -2.933329      1.771567
  H     -10.511399     -3.548915      2.668593
  H      -9.489592     -3.179440      4.791272
  H      -8.936134     -1.798087      3.857071
  H      -7.025429     -2.741076      5.058124
  H      -6.807590     -2.968492      3.326690
  H      -2.554674      4.134594      6.397498
  H      -1.111460      3.753483      5.453771
  H      -1.144036      3.402700      7.191835
  H      -2.920882      1.659797      6.831984
  H      -2.953234      2.017259      5.096892
  H      -0.498586      0.969034      6.643412
  H      -0.584564      1.231255      4.880260
  H      -2.548069     -2.546468      5.309181
  H       0.092354     -3.693224      5.932815
  H      -0.728088     -4.051013      4.393712
  H      -2.647853     -3.773523      7.584676
  H      -2.657657     -5.496531      7.938093
  H      -0.253971     -3.602501      8.157542
  H      -1.142707     -4.308145      9.499531
  H       0.208994     -6.185821      9.431423
  H       1.148404     -5.427204      8.155688
  H      -1.255125     -7.277928      7.823224
  H       0.407932     -7.588688      7.333823
  H      -0.956413     -6.951984      5.364766
  H       0.332436     -5.814232      5.651508
  N      -4.528148     -2.754923      4.726461
  N      -4.796403     -1.744194      5.221909
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.467932189234
  N      -3.211117     -3.865721      2.203252
  C      -2.480023     -4.906457      1.463292
  C      -2.309724     -6.180928      2.275177
  N      -3.522245     -6.462727      3.067567
  C      -4.703383     -6.828454      2.265276
  C      -5.950200     -6.586823      3.093429
  N      -5.901582     -5.256110      3.721747
  Mo     -4.052917     -4.462385      3.911702
  N      -2.883016     -5.270564      5.344917
  C      -3.396881     -6.641732      5.517081
  C      -3.266142     -7.409820      4.190289
  H      -4.457424     -6.619308      5.816867
  H      -2.867729     -7.181347      6.317802
  H      -3.980270     -8.245082      4.145296
  H      -2.258659     -7.831809      4.069931
  H      -6.805620     -6.689896      2.407971
  H      -6.063448     -7.390330      3.851097
  H      -4.722034     -6.174254      1.382495
  H      -4.650245     -7.877655      1.921771
  H      -1.462820     -4.565169      1.215911
  H      -2.968615     -5.133895      0.500307
  H      -1.498123     -6.042909      3.001770
  H      -2.046465     -7.030838      1.616576
  C      -1.933391      3.378904      2.377824
  C      -3.226250      3.493914      1.570800
  C      -4.480701      3.077525      2.336699
  O      -4.402556      1.729453      2.863648
  C      -4.535752      0.719215      1.946386
  O      -4.785798      0.893136      0.758313
  N      -4.351046     -0.480227      2.557061
  C      -4.456542     -1.734453      1.845953
  C      -3.114030     -2.509734      1.556653
  C      -2.958311     -2.553783     -0.001299
  C      -1.517474     -2.526921     -0.521687
  C      -0.798450     -1.231611     -0.092977
  C      -1.339887     -0.684104      1.240951
  C      -1.869945     -1.802290      2.139553
  C     -10.491024     -0.696925     10.497591
  C     -10.450388     -1.882620      9.537780
  C      -9.043668     -2.136728      9.033650
  O      -9.096076     -3.261096      8.123740
  C      -7.892428     -3.612434      7.578208
  O      -6.837205     -3.042035      7.812446
  N      -8.057310     -4.691054      6.760426
  C      -7.008029     -5.164880      5.882437
  C      -7.182070     -4.823669      4.377498
  C      -8.424152     -5.566668      3.839377
  C      -8.874252     -5.017568      2.488225
  C      -9.417480     -3.580027      2.648146
  C      -8.873114     -2.915730      3.921246
  C      -7.416054     -3.299587      4.177461
  C      -1.697400      3.379688      6.283592
  C      -2.273605      2.006911      5.961549
  C      -1.163439      1.003583      5.742076
  O      -1.764064     -0.301907      5.587909
  C      -0.893094     -1.349395      5.623709
  O       0.321608     -1.233110      5.725982
  N      -1.568621     -2.528440      5.575622
  C      -0.885172     -3.788682      5.444730
  C      -1.632837     -4.970846      6.091031
  C      -2.018093     -4.651001      7.554628
  C      -0.799396     -4.529342      8.495245
  C       0.107991     -5.797002      8.468401
  C      -0.373115     -6.824890      7.426504
  C      -0.614682     -6.167395      6.055070
  H      -1.949393      4.033374      3.266493
  H      -1.055591      3.662569      1.767850
  H      -1.782115      2.348577      2.720171
  H      -3.161390      2.892147      0.651299
  H      -3.377788      4.536541      1.254580
  H      -5.376534      3.163936      1.704579
  H      -4.612464      3.696476      3.237326
  H      -4.303507     -0.487275      3.580483
  H      -4.959865     -1.510961      0.897126
  H      -5.111314     -2.409301      2.408329
  H      -3.527225     -3.397289     -0.415469
  H      -3.449438     -1.649304     -0.392997
  H      -1.527994     -2.606938     -1.618042
  H      -0.949588     -3.398545     -0.166320
  H       0.281974     -1.427326     -0.011474
  H      -0.918128     -0.463002     -0.870860
  H      -2.147989      0.036686      1.039005
  H      -0.554680     -0.122505      1.768491
  H      -1.081442     -2.564386      2.278800
  H      -2.109405     -1.421402      3.136575
  H     -10.141314      0.223083     10.008367
  H      -9.851302     -0.870758     11.373725
  H     -11.513082     -0.517935     10.858089
  H     -11.112065     -1.697960      8.678047
  H     -10.823480     -2.789753     10.037353
  H      -8.353635     -2.370915      9.859266
  H      -8.640119     -1.261761      8.500339
  H      -9.007764     -5.025498      6.637044
  H      -6.911421     -6.258860      5.985750
  H      -6.075383     -4.707074      6.231398
  H      -8.255471     -6.650681      3.812785
  H      -9.244038     -5.421059      4.561331
  H      -9.632853     -5.672087      2.039004
  H      -8.015187     -5.018127      1.798597
  H      -9.139372     -2.980331      1.770281
  H     -10.516096     -3.591546      2.681643
  H      -9.490447     -3.191893      4.789321
  H      -8.949713     -1.822011      3.838921
  H      -7.030681     -2.742474      5.038002
  H      -6.819842     -2.987035      3.309250
  H      -2.498680      4.129205      6.392497
  H      -1.014981      3.724055      5.483558
  H      -1.124868      3.356325      7.226367
  H      -2.910866      1.658715      6.792477
  H      -2.912450      2.053291      5.067631
  H      -0.471028      0.977909      6.591018
  H      -0.581137      1.243478      4.843190
  H      -2.540753     -2.532848      5.283030
  H       0.098488     -3.675191      5.912198
  H      -0.715726     -4.048708      4.382647
  H      -2.608686     -3.720478      7.560587
  H      -2.694499     -5.453557      7.911323
  H      -0.214001     -3.629712      8.211173
  H      -1.153698     -4.339587      9.519943
  H       0.143915     -6.279545      9.465505
  H       1.152973     -5.501501      8.232486
  H      -1.303551     -7.312518      7.781516
  H       0.372514     -7.631815      7.326396
  H      -0.943442     -6.924296      5.324627
  H       0.354308     -5.790829      5.675236
  N      -4.522152     -2.749316      4.721507
  N      -4.777541     -1.746226      5.221174
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.468426792039
  N      -3.215525     -3.861979      2.208148
  C      -2.496500     -4.905526      1.463954
  C      -2.327798     -6.179771      2.273815
  N      -3.541158     -6.456603      3.063459
  C      -4.719720     -6.807538      2.255040
  C      -5.964940     -6.562094      3.080991
  N      -5.910767     -5.236492      3.717333
  Mo     -4.058817     -4.458811      3.916402
  N      -2.895036     -5.277685      5.340745
  C      -3.428254     -6.641250      5.507960
  C      -3.295958     -7.408085      4.181819
  H      -4.492120     -6.606594      5.799710
  H      -2.911353     -7.188381      6.312392
  H      -4.012638     -8.239944      4.129419
  H      -2.289277     -7.832959      4.066258
  H      -6.819113     -6.656561      2.393344
  H      -6.080885     -7.372180      3.832615
  H      -4.727484     -6.147164      1.378077
  H      -4.672151     -7.855131      1.905145
  H      -1.479448     -4.570234      1.206832
  H      -2.994867     -5.133826      0.505363
  H      -1.514711     -6.046863      2.999213
  H      -2.070426     -7.029921      1.613549
  C      -1.892998      3.380270      2.278763
  C      -3.182098      3.477401      1.472077
  C      -4.424663      3.078710      2.251836
  O      -4.350931      1.743211      2.805764
  C      -4.520360      0.723405      1.915587
  O      -4.758670      0.880596      0.720966
  N      -4.340561     -0.467734      2.542826
  C      -4.451492     -1.728282      1.846243
  C      -3.111763     -2.507304      1.561297
  C      -2.950241     -2.554717      0.005045
  C      -1.505157     -2.554440     -0.506320
  C      -0.763849     -1.268958     -0.082752
  C      -1.312618     -0.699809      1.235800
  C      -1.865950     -1.801886      2.143519
  C     -10.523217     -0.829128     10.595598
  C     -10.472915     -2.014026      9.633907
  C      -9.073686     -2.211830      9.091525
  O      -9.114287     -3.328571      8.172397
  C      -7.913012     -3.642832      7.598630
  O      -6.867446     -3.049911      7.823019
  N      -8.072006     -4.707502      6.760662
  C      -7.016458     -5.166747      5.878538
  C      -7.186792     -4.801511      4.377165
  C      -8.438504     -5.521113      3.819740
  C      -8.864534     -4.947193      2.466826
  C      -9.388325     -3.502506      2.635072
  C      -8.851342     -2.864958      3.928743
  C      -7.400311     -3.270452      4.199749
  C      -1.735420      3.392352      6.268787
  C      -2.286827      1.999293      5.970182
  C      -1.152643      0.999591      5.776142
  O      -1.740522     -0.315575      5.621647
  C      -0.869000     -1.364103      5.661429
  O       0.345566     -1.251335      5.768510
  N      -1.555019     -2.537800      5.599118
  C      -0.888860     -3.804877      5.457401
  C      -1.650289     -4.978869      6.097494
  C      -2.036870     -4.637307      7.551790
  C      -0.822716     -4.477838      8.468435
  C       0.107673     -5.719716      8.451720
  C      -0.366532     -6.781813      7.455140
  C      -0.627569     -6.171976      6.078248
  H      -1.914301      4.049999      3.150143
  H      -1.022651      3.656419      1.663814
  H      -1.733045      2.358530      2.645712
  H      -3.119086      2.859250      0.569589
  H      -3.337903      4.513451      1.131545
  H      -5.317510      3.159556      1.625083
  H      -4.548405      3.709310      3.136003
  H      -4.261150     -0.466941      3.550397
  H      -4.953927     -1.509512      0.897950
  H      -5.111071     -2.393632      2.416843
  H      -3.530331     -3.392422     -0.406275
  H      -3.427917     -1.643172     -0.392458
  H      -1.509546     -2.640025     -1.601127
  H      -0.954186     -3.435274     -0.139240
  H       0.313698     -1.485406      0.014759
  H      -0.858574     -0.503722     -0.871314
  H      -2.111101      0.030606      1.013315
  H      -0.525485     -0.140661      1.764105
  H      -1.084449     -2.568741      2.302577
  H      -2.109119     -1.402095      3.130071
  H     -10.222172      0.105332     10.096671
  H      -9.846038     -0.978467     11.452392
  H     -11.538600     -0.689317     10.985666
  H     -11.168708     -1.853710      8.792842
  H     -10.799041     -2.935198     10.141538
  H      -8.351265     -2.428084      9.897317
  H      -8.716392     -1.316462      8.555719
  H      -9.019288     -5.058549      6.646064
  H      -6.923784     -6.263443      5.969001
  H      -6.088456     -4.706811      6.241580
  H      -8.285703     -6.607582      3.782222
  H      -9.263567     -5.371474      4.536835
  H      -9.628905     -5.585161      1.997723
  H      -7.994127     -4.951488      1.788496
  H      -9.084618     -2.893548      1.766606
  H     -10.492073     -3.497829      2.649554
  H      -9.485214     -3.148888      4.786602
  H      -8.912044     -1.768001      3.862038
  H      -7.018721     -2.732402      5.076076
  H      -6.786791     -2.949841      3.343810
  H      -2.545782      4.118197      6.395902
  H      -1.087922      3.751379      5.455102
  H      -1.136590      3.390962      7.187484
  H      -2.922911      1.661595      6.807313
  H      -2.924598      2.014819      5.067036
  H      -0.468449      0.992571      6.644593
  H      -0.555776      1.234086      4.880191
  H      -2.526554     -2.525533      5.304242
  H       0.091088     -3.705941      5.932002
  H      -0.715075     -4.049715      4.393645
  H      -2.642609     -3.719353      7.546220
  H      -2.690906     -5.437242      7.925673
  H      -0.264139     -3.584640      8.163680
  H      -1.175558     -4.276019      9.487337
  H       0.173102     -6.164455      9.455463
  H       1.133447     -5.417107      8.181350
  H      -1.281011     -7.263745      7.835336
  H       0.385534     -7.580798      7.366328
  H      -0.954370     -6.946139      5.372860
  H       0.329995     -5.805161      5.678038
  N      -4.514793     -2.744902      4.733513
  N      -4.761382     -1.747861      5.230820
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.467292074442
  N      -3.202868     -3.883133      2.213733
  C      -2.479174     -4.926591      1.469420
  C      -2.317446     -6.204212      2.278612
  N      -3.533863     -6.476098      3.069169
  C      -4.717312     -6.826503      2.257942
  C      -5.966925     -6.572385      3.079454
  N      -5.903756     -5.244822      3.713541
  Mo     -4.051444     -4.473302      3.923958
  N      -2.896533     -5.298504      5.356170
  C      -3.414913     -6.665337      5.521104
  C      -3.288237     -7.428589      4.190232
  H      -4.473650     -6.640846      5.819335
  H      -2.888679     -7.208171      6.320725
  H      -4.008946     -8.258580      4.140418
  H      -2.282516     -7.857786      4.070365
  H      -6.822251     -6.662222      2.389207
  H      -6.092363     -7.378790      3.831645
  H      -4.722579     -6.168285      1.377307
  H      -4.674000     -7.875036      1.910194
  H      -1.456885     -4.592068      1.216171
  H      -2.976474     -5.151411      0.504529
  H      -1.503163     -6.078141      3.004784
  H      -2.064074     -7.053930      1.615818
  C      -1.883051      3.410333      2.294171
  C      -3.163135      3.446661      1.447318
  C      -4.421769      3.062880      2.210473
  O      -4.339768      1.737468      2.795201
  C      -4.471486      0.700541      1.903405
  O      -4.702040      0.843891      0.701852
  N      -4.312933     -0.483789      2.541552
  C      -4.433995     -1.746109      1.848335
  C      -3.100091     -2.525223      1.564136
  C      -2.950439     -2.560111      0.001051
  C      -1.516457     -2.498597     -0.528135
  C      -0.814147     -1.192109     -0.085348
  C      -1.352701     -0.667520      1.264254
  C      -1.863838     -1.802173      2.153876
  C     -10.497888     -0.773848     10.577129
  C     -10.460449     -1.946459      9.595586
  C      -9.049400     -2.219178      9.107364
  O      -9.101745     -3.320999      8.170200
  C      -7.894322     -3.662322      7.613980
  O      -6.828770     -3.114963      7.879093
  N      -8.064241     -4.708392      6.755648
  C      -7.013289     -5.173650      5.871305
  C      -7.179802     -4.800709      4.370079
  C      -8.435924     -5.512072      3.806583
  C      -8.870089     -4.918098      2.463108
  C      -9.388492     -3.472992      2.651539
  C      -8.834960     -2.847281      3.943178
  C      -7.385100     -3.264404      4.198165
  C      -1.799714      3.403429      6.263611
  C      -2.331015      1.987489      5.986052
  C      -1.198330      0.996134      5.782500
  O      -1.783116     -0.318146      5.626574
  C      -0.895908     -1.367936      5.685612
  O       0.325640     -1.247405      5.796020
  N      -1.574652     -2.548308      5.630164
  C      -0.900160     -3.815315      5.476876
  C      -1.653092     -5.000804      6.111127
  C      -2.030052     -4.682628      7.575424
  C      -0.811887     -4.508893      8.465394
  C       0.124124     -5.736182      8.430104
  C      -0.348585     -6.796818      7.440197
  C      -0.628083     -6.188895      6.074568
  H      -1.932572      4.134348      3.123646
  H      -1.011860      3.653042      1.682367
  H      -1.705711      2.410814      2.731155
  H      -3.063696      2.782323      0.570486
  H      -3.338861      4.469529      1.052653
  H      -5.307270      3.111303      1.548862
  H      -4.579696      3.725842      3.081735
  H      -4.240225     -0.483341      3.554645
  H      -4.932306     -1.521429      0.897940
  H      -5.102143     -2.407291      2.416778
  H      -3.507543     -3.415645     -0.416820
  H      -3.460481     -1.667010     -0.381854
  H      -1.530091     -2.570791     -1.629971
  H      -0.936657     -3.362047     -0.182630
  H       0.267825     -1.369624     -0.013850
  H      -0.948217     -0.418096     -0.856682
  H      -2.166870      0.040177      1.077503
  H      -0.572318     -0.099648      1.795614
  H      -1.067862     -2.549438      2.281437
  H      -2.103667     -1.429149      3.162948
  H     -10.122903      0.147088     10.107551
  H      -9.875498     -0.974368     11.461586
  H     -11.522898     -0.577834     10.924751
  H     -11.104520     -1.734366      8.727911
  H     -10.858617     -2.855375     10.074682
  H      -8.378455     -2.483687      9.938332
  H      -8.622645     -1.341181      8.599951
  H      -9.013034     -5.040947      6.633558
  H      -6.929978     -6.270975      5.956923
  H      -6.079564     -4.721588      6.234721
  H      -8.286018     -6.599047      3.754020
  H      -9.255980     -5.371064      4.528839
  H      -9.640136     -5.550021      1.989406
  H      -8.005862     -4.914564      1.779981
  H      -9.094820     -2.855926      1.787450
  H     -10.489194     -3.467530      2.678346
  H      -9.460539     -3.133690      4.803538
  H      -8.888969     -1.747790      3.884461
  H      -6.991365     -2.730129      5.072271
  H      -6.779410     -2.944794      3.338779
  H      -2.619593      4.123561      6.381856
  H      -1.168358      3.760183      5.444996
  H      -1.194444      3.428872      7.184402
  H      -2.940838      1.643042      6.829053
  H      -2.983518      1.986994      5.098586
  H      -0.509965      0.989679      6.645921
  H      -0.605132      1.236217      4.880786
  H      -2.543857     -2.542878      5.321213
  H       0.086377     -3.714539      5.952759
  H      -0.731966     -4.055480      4.405181
  H      -2.646066     -3.776996      7.591815
  H      -2.661880     -5.493812      7.951503
  H      -0.269678     -3.617006      8.147185
  H      -1.149096     -4.307170      9.492758
  H       0.202940     -6.175187      9.426945
  H       1.132602     -5.428887      8.148985
  H      -1.249215     -7.284162      7.831773
  H       0.407239     -7.587516      7.336362
  H      -0.952167     -6.959642      5.371450
  H       0.321128     -5.816576      5.669325
  N      -4.516923     -2.754303      4.732692
  N      -4.802744     -1.726026      5.212500
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.469439475433
  N      -3.206818     -3.869241      2.203860
  C      -2.492808     -4.914245      1.453360
  C      -2.326036     -6.190808      2.263599
  N      -3.539312     -6.465027      3.058588
  C      -4.724389     -6.816985      2.253350
  C      -5.969614     -6.564998      3.081573
  N      -5.909250     -5.236391      3.713370
  Mo     -4.053527     -4.462151      3.914157
  N      -2.892781     -5.284824      5.337607
  C      -3.415116     -6.650709      5.508054
  C      -3.287228     -7.416094      4.179265
  H      -4.475126     -6.623245      5.806484
  H      -2.889808     -7.193278      6.309379
  H      -4.002121     -8.250697      4.131057
  H      -2.278847     -7.837774      4.059320
  H      -6.827004     -6.658987      2.395845
  H      -6.087986     -7.371362      3.836096
  H      -4.734163     -6.158953      1.372788
  H      -4.680581     -7.865632      1.906185
  H      -1.473187     -4.582653      1.190442
  H      -2.998839     -5.138879      0.494724
  H      -1.510848     -6.059338      2.987566
  H      -2.071376     -7.041761      1.603038
  C      -1.919873      3.416612      2.301009
  C      -3.199283      3.485249      1.463884
  C      -4.458467      3.080438      2.221863
  O      -4.374941      1.748367      2.787583
  C      -4.514816      0.716599      1.894824
  O      -4.741359      0.863024      0.694064
  N      -4.342304     -0.470772      2.531214
  C      -4.442087     -1.737744      1.841093
  C      -3.099371     -2.510037      1.564553
  C      -2.926754     -2.543354      0.006738
  C      -1.479721     -2.523310     -0.497442
  C      -0.754140     -1.235092     -0.053290
  C      -1.321616     -0.683358      1.269688
  C      -1.867222     -1.795645      2.165441
  C     -10.520458     -0.826929     10.608272
  C     -10.472981     -2.005433      9.637731
  C      -9.069024     -2.228136      9.111020
  O      -9.113270     -3.332992      8.178611
  C      -7.908586     -3.649915      7.608534
  O      -6.855882     -3.073737      7.854591
  N      -8.067543     -4.704630      6.758411
  C      -7.010988     -5.164093      5.876529
  C      -7.183164     -4.798777      4.376741
  C      -8.435556     -5.518134      3.825711
  C      -8.865331     -4.948026      2.474514
  C      -9.388982     -3.503730      2.643223
  C      -8.850625     -2.864851      3.933960
  C      -7.399886     -3.267951      4.201329
  C      -1.702553      3.404022      6.213044
  C      -2.255822      2.002613      5.945762
  C      -1.137150      0.995594      5.752543
  O      -1.736462     -0.309036      5.601979
  C      -0.866660     -1.360248      5.644542
  O       0.352173     -1.248892      5.751552
  N      -1.553488     -2.533428      5.590219
  C      -0.890217     -3.805270      5.452955
  C      -1.654245     -4.982716      6.096306
  C      -2.053270     -4.657989      7.555390
  C      -0.847836     -4.498203      8.488636
  C       0.087279     -5.736199      8.462579
  C      -0.390976     -6.796646      7.463795
  C      -0.643260     -6.187775      6.082286
  H      -1.970267      4.094485      3.168736
  H      -1.042510      3.700716      1.700216
  H      -1.746070      2.399309      2.679821
  H      -3.106970      2.853119      0.566835
  H      -3.366052      4.516456      1.105553
  H      -5.343817      3.140627      1.568681
  H      -4.613123      3.723941      3.102857
  H      -4.269210     -0.462673      3.550499
  H      -4.941514     -1.527508      0.887558
  H      -5.100037     -2.400642      2.412890
  H      -3.498037     -3.382169     -0.418282
  H      -3.409142     -1.633413     -0.383609
  H      -1.476948     -2.598698     -1.595610
  H      -0.923568     -3.400253     -0.137129
  H       0.323765     -1.442372      0.052891
  H      -0.845991     -0.465564     -0.837143
  H      -2.126376      0.032543      1.049686
  H      -0.549082     -0.116648      1.808670
  H      -1.080108     -2.552119      2.324258
  H      -2.125254     -1.404540      3.157022
  H     -10.196220      0.103559     10.119710
  H      -9.860911     -0.994613     11.472385
  H     -11.539529     -0.669119     10.986749
  H     -11.151324     -1.825880      8.788953
  H     -10.823051     -2.923282     10.135293
  H      -8.364877     -2.466991      9.922465
  H      -8.687097     -1.336222      8.590796
  H      -9.013654     -5.055687      6.643975
  H      -6.919020     -6.260333      5.966360
  H      -6.082492     -4.704375      6.239264
  H      -8.284240     -6.604996      3.791008
  H      -9.257325     -5.363892      4.544375
  H      -9.629625     -5.586799      2.009323
  H      -7.998195     -4.953349      1.794095
  H      -9.087854     -2.896609      1.775128
  H     -10.490424     -3.498599      2.660599
  H      -9.480448     -3.148863      4.792269
  H      -8.913871     -1.768476      3.867967
  H      -7.019479     -2.730043      5.077752
  H      -6.789295     -2.945673      3.345792
  H      -2.513487      4.137928      6.331013
  H      -1.065913      3.747861      5.385051
  H      -1.095547      3.420517      7.132859
  H      -2.882092      1.676045      6.792647
  H      -2.900095      2.009571      5.051082
  H      -0.454636      0.979206      6.615490
  H      -0.539367      1.225700      4.852739
  H      -2.524947     -2.518895      5.292889
  H       0.092907     -3.708400      5.929453
  H      -0.717651     -4.051521      4.385772
  H      -2.666565     -3.746871      7.557071
  H      -2.705149     -5.471617      7.916092
  H      -0.287659     -3.591557      8.201952
  H      -1.212015     -4.315275      9.512113
  H       0.160555     -6.183424      9.465414
  H       1.108904     -5.429444      8.187356
  H      -1.312333     -7.272872      7.842080
  H       0.356583     -7.602334      7.380379
  H      -0.982068     -6.962612      5.383480
  H       0.321206     -5.835267      5.677709
  N      -4.503684     -2.742907      4.727078
  N      -4.763209     -1.727426      5.214154
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.469117788902
  N      -3.211533     -3.886262      2.204033
  C      -2.504465     -4.933282      1.454826
  C      -2.341858     -6.209424      2.261967
  N      -3.552373     -6.480277      3.059462
  C      -4.739348     -6.833358      2.262023
  C      -5.978786     -6.577000      3.095136
  N      -5.914068     -5.245214      3.713505
  Mo     -4.058064     -4.477496      3.912620
  N      -2.896070     -5.298030      5.330782
  C      -3.425373     -6.660942      5.505335
  C      -3.300212     -7.429523      4.179788
  H      -4.486300     -6.628707      5.804225
  H      -2.902585     -7.204043      6.308224
  H      -4.015858     -8.263080      4.132382
  H      -2.293000     -7.852342      4.059750
  H      -6.839738     -6.677559      2.416486
  H      -6.092543     -7.376416      3.856976
  H      -4.751871     -6.180208      1.378788
  H      -4.698593     -7.883548      1.919944
  H      -1.487566     -4.606939      1.194767
  H      -3.007428     -5.155248      0.498640
  H      -1.525616     -6.079837      2.984730
  H      -2.090873     -7.061274      1.601325
  C      -1.932173      3.444933      2.257570
  C      -3.228456      3.487636      1.451690
  C      -4.461302      3.056426      2.232624
  O      -4.351021      1.719839      2.780625
  C      -4.515765      0.695690      1.891328
  O      -4.794326      0.852910      0.711882
  N      -4.337918     -0.491556      2.524895
  C      -4.443965     -1.757719      1.840880
  C      -3.096625     -2.525670      1.569169
  C      -2.909375     -2.543938      0.013294
  C      -1.462279     -2.490037     -0.483433
  C      -0.756350     -1.199094     -0.010614
  C      -1.323534     -0.678779      1.323824
  C      -1.866480     -1.819017      2.189030
  C     -10.547894     -0.851764     10.599434
  C     -10.486416     -2.040460      9.641339
  C      -9.084523     -2.239800      9.099805
  O      -9.119612     -3.356221      8.178869
  C      -7.915736     -3.661973      7.603473
  O      -6.874271     -3.065200      7.828614
  N      -8.069846     -4.718774      6.758316
  C      -7.013581     -5.170494      5.875347
  C      -7.183438     -4.794580      4.376884
  C      -8.448429     -5.490707      3.819268
  C      -8.869951     -4.900208      2.472261
  C      -9.368669     -3.446210      2.650907
  C      -8.816091     -2.823756      3.943346
  C      -7.371153     -3.256782      4.208294
  C      -1.675439      3.377062      6.210577
  C      -2.239394      1.987077      5.932477
  C      -1.121000      0.982996      5.732551
  O      -1.720760     -0.324779      5.590252
  C      -0.854288     -1.380253      5.625870
  O       0.361830     -1.275882      5.721962
  N      -1.546524     -2.549032      5.569757
  C      -0.889441     -3.822252      5.439541
  C      -1.656929     -4.989362      6.089601
  C      -2.057933     -4.638914      7.538737
  C      -0.854628     -4.458282      8.468438
  C       0.096462     -5.683686      8.456357
  C      -0.374903     -6.766304      7.480545
  C      -0.638717     -6.185498      6.090149
  H      -1.979906      4.118637      3.130624
  H      -1.071955      3.753300      1.643861
  H      -1.730307      2.427518      2.620379
  H      -3.143396      2.856770      0.553257
  H      -3.420711      4.516131      1.105102
  H      -5.359412      3.112622      1.609381
  H      -4.597539      3.688075      3.117489
  H      -4.242302     -0.480438      3.531531
  H      -4.948240     -1.554222      0.888107
  H      -5.097309     -2.423130      2.418489
  H      -3.459440     -3.388655     -0.425220
  H      -3.407368     -1.642469     -0.368939
  H      -1.453443     -2.547215     -1.583030
  H      -0.896572     -3.364937     -0.139142
  H       0.319346     -1.393527      0.088147
  H      -0.859118     -0.417175     -0.774521
  H      -2.128066      0.041907      1.118940
  H      -0.552380     -0.120377      1.880926
  H      -1.080641     -2.581153      2.329435
  H      -2.120018     -1.451621      3.190069
  H     -10.250011      0.079842     10.096517
  H      -9.874506     -0.995949     11.457433
  H     -11.565398     -0.711107     10.988727
  H     -11.179173     -1.885632      8.798696
  H     -10.809983     -2.959798     10.154270
  H      -8.365377     -2.457008      9.906027
  H      -8.727424     -1.344377      8.566269
  H      -9.012114     -5.078890      6.648782
  H      -6.920317     -6.266651      5.959179
  H      -6.086434     -4.711634      6.241271
  H      -8.313924     -6.580160      3.774719
  H      -9.268237     -5.332043      4.538737
  H      -9.646625     -5.523006      2.001971
  H      -8.002234     -4.914819      1.791789
  H      -9.059880     -2.837447      1.786118
  H     -10.470294     -3.423341      2.670780
  H      -9.450986     -3.101447      4.800788
  H      -8.858360     -1.724765      3.881027
  H      -6.977757     -2.730113      5.086248
  H      -6.754826     -2.940448      3.353586
  H      -2.481044      4.111927      6.335256
  H      -1.031473      3.721237      5.384671
  H      -1.070963      3.380515      7.128044
  H      -2.864851      1.656487      6.776927
  H      -2.886320      2.000761      5.040902
  H      -0.433309      0.969073      6.590969
  H      -0.533088      1.212395      4.832867
  H      -2.518930     -2.529193      5.279453
  H       0.093021     -3.726440      5.915139
  H      -0.714683     -4.075170      4.376903
  H      -2.676191     -3.730292      7.522378
  H      -2.706221     -5.446489      7.912816
  H      -0.304814     -3.551864      8.173400
  H      -1.223210     -4.268427      9.485221
  H       0.185095     -6.113328      9.466716
  H       1.113974     -5.368046      8.165085
  H      -1.289164     -7.244595      7.871251
  H       0.380073     -7.563852      7.407720
  H      -0.973701     -6.973813      5.405712
  H       0.318910     -5.832701      5.673829
  N      -4.496269     -2.758861      4.729181
  N      -4.738229     -1.751939      5.220510
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.469864652660
  N      -3.218693     -3.871704      2.201638
  C      -2.521414     -4.921238      1.443714
  C      -2.351218     -6.196554      2.252689
  N      -3.559490     -6.468532      3.055032
  C      -4.749648     -6.819536      2.259004
  C      -5.987462     -6.562123      3.094999
  N      -5.919958     -5.231469      3.718838
  Mo     -4.061304     -4.464818      3.913275
  N      -2.894533     -5.288796      5.324841
  C      -3.428467     -6.650515      5.500977
  C      -3.302933     -7.418718      4.174798
  H      -4.489844     -6.615098      5.798068
  H      -2.908937     -7.194695      6.305293
  H      -4.015586     -8.254982      4.127936
  H      -2.293880     -7.837458      4.053438
  H      -6.850204     -6.658230      2.417198
  H      -6.101336     -7.365005      3.853877
  H      -4.763603     -6.164823      1.376552
  H      -4.710586     -7.869265      1.914946
  H      -1.504902     -4.596967      1.167978
  H      -3.039519     -5.144651      0.492852
  H      -1.532253     -6.064040      2.972302
  H      -2.101256     -7.048748      1.592099
  C      -1.898207      3.419239      2.242719
  C      -3.171655      3.473496      1.398873
  C      -4.431966      3.076171      2.156291
  O      -4.351957      1.751513      2.736462
  C      -4.499545      0.713795      1.855878
  O      -4.722726      0.850877      0.655164
  N      -4.346719     -0.464005      2.508556
  C      -4.445561     -1.739431      1.836386
  C      -3.098612     -2.509596      1.571041
  C      -2.903657     -2.527585      0.016893
  C      -1.449903     -2.517001     -0.467888
  C      -0.712402     -1.243180      0.001586
  C      -1.297135     -0.692095      1.314980
  C      -1.870345     -1.805669      2.194984
  C     -10.584860     -0.911302     10.647854
  C     -10.513990     -2.094194      9.684247
  C      -9.114004     -2.267923      9.130283
  O      -9.140977     -3.374594      8.199112
  C      -7.934152     -3.665368      7.619905
  O      -6.893520     -3.065858      7.857185
  N      -8.079756     -4.717569      6.765712
  C      -7.017275     -5.163472      5.884153
  C      -7.188413     -4.786682      4.386619
  C      -8.448465     -5.489373      3.829126
  C      -8.871802     -4.902443      2.482623
  C      -9.379121     -3.453627      2.663671
  C      -8.833822     -2.829893      3.958539
  C      -7.387992     -3.251424      4.222781
  C      -1.690693      3.401240      6.206535
  C      -2.242465      2.001047      5.939872
  C      -1.117440      0.998157      5.749030
  O      -1.714836     -0.311127      5.602076
  C      -0.846844     -1.368762      5.646012
  O       0.370412     -1.265582      5.754352
  N      -1.541614     -2.536188      5.575183
  C      -0.887048     -3.812172      5.442045
  C      -1.656453     -4.982743      6.084957
  C      -2.054477     -4.641879      7.537875
  C      -0.852258     -4.465802      8.469010
  C       0.109004     -5.684420      8.434487
  C      -0.366954     -6.767208      7.459942
  C      -0.641026     -6.182785      6.074254
  H      -1.959848      4.101329      3.104008
  H      -1.021300      3.706322      1.644685
  H      -1.717555      2.406340      2.630682
  H      -3.073175      2.831145      0.512151
  H      -3.339611      4.498902      1.026021
  H      -5.312695      3.130613      1.499581
  H      -4.589728      3.726894      3.028224
  H      -4.270262     -0.446978      3.524134
  H      -4.947480     -1.545012      0.880975
  H      -5.101033     -2.398021      2.418863
  H      -3.477286     -3.355287     -0.425583
  H      -3.372523     -1.607837     -0.368102
  H      -1.434382     -2.578375     -1.566181
  H      -0.908958     -3.406587     -0.112291
  H       0.359231     -1.469430      0.129334
  H      -0.773921     -0.465330     -0.777624
  H      -2.090831      0.035913      1.082570
  H      -0.527113     -0.135592      1.871315
  H      -1.093525     -2.571821      2.365987
  H      -2.138818     -1.414654      3.182169
  H     -10.307769      0.027709     10.146382
  H      -9.899461     -1.047279     11.498168
  H     -11.600309     -0.790538     11.047621
  H     -11.216542     -1.946428      8.848328
  H     -10.819281     -3.020717     10.194750
  H      -8.385235     -2.481906      9.928187
  H      -8.774066     -1.362616      8.602757
  H      -9.019533     -5.086054      6.655888
  H      -6.920330     -6.260073      5.966598
  H      -6.093058     -4.700265      6.253892
  H      -8.308717     -6.577232      3.784227
  H      -9.268208     -5.333363      4.548436
  H      -9.643083     -5.529457      2.010810
  H      -8.004601     -4.911043      1.802964
  H      -9.072213     -2.843071      1.801167
  H     -10.479152     -3.437200      2.681501
  H      -9.466150     -3.113715      4.814438
  H      -8.884699     -1.731952      3.900354
  H      -7.001125     -2.724086      5.102894
  H      -6.774814     -2.929398      3.369767
  H      -2.504610      4.127778      6.334091
  H      -1.060345      3.748762      5.374401
  H      -1.075769      3.419569      7.118970
  H      -2.868841      1.675358      6.785704
  H      -2.888155      2.001821      5.046062
  H      -0.433199      0.989023      6.613434
  H      -0.521828      1.227389      4.851084
  H      -2.512469     -2.507503      5.278297
  H       0.092633     -3.719518      5.923556
  H      -0.704996     -4.058888      4.377872
  H      -2.673947     -3.733592      7.528995
  H      -2.700491     -5.453296      7.906458
  H      -0.312620     -3.549285      8.189786
  H      -1.221223     -4.296186      9.491656
  H       0.219060     -6.116356      9.440235
  H       1.115790     -5.359915      8.128860
  H      -1.276440     -7.247374      7.854994
  H       0.387852     -7.564369      7.379682
  H      -0.983548     -6.970047      5.389540
  H       0.312813     -5.831597      5.651785
  N      -4.495635     -2.745219      4.730563
  N      -4.745599     -1.730816      5.216444
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.469855931066
  N      -3.214738     -3.879822      2.200996
  C      -2.530167     -4.932881      1.435938
  C      -2.362130     -6.208816      2.244597
  N      -3.569512     -6.477042      3.050156
  C      -4.763299     -6.822765      2.256407
  C      -5.998331     -6.558525      3.094397
  N      -5.923704     -5.227039      3.717403
  Mo     -4.060533     -4.471264      3.912783
  N      -2.896284     -5.300709      5.319595
  C      -3.430062     -6.661326      5.496812
  C      -3.311106     -7.428526      4.168969
  H      -4.489375     -6.625467      5.798166
  H      -2.907394     -7.205676      6.298962
  H      -4.024881     -8.264311      4.123793
  H      -2.302231     -7.847658      4.043784
  H      -6.862960     -6.650990      2.417927
  H      -6.114720     -7.360919      3.853524
  H      -4.776323     -6.167971      1.374047
  H      -4.729493     -7.872598      1.911617
  H      -1.513033     -4.616175      1.150737
  H      -3.059083     -5.152860      0.488542
  H      -1.541709     -6.077832      2.962898
  H      -2.115420     -7.062115      1.584100
  C      -1.954244      3.468193      2.249906
  C      -3.227248      3.500281      1.403434
  C      -4.484160      3.078999      2.154658
  O      -4.379084      1.753671      2.733412
  C      -4.515085      0.708046      1.853109
  O      -4.739262      0.838142      0.650710
  N      -4.348074     -0.471627      2.506729
  C      -4.439845     -1.749740      1.839182
  C      -3.090744     -2.513853      1.578121
  C      -2.885513     -2.519482      0.025567
  C      -1.429665     -2.507221     -0.450694
  C      -0.694703     -1.238363      0.034402
  C      -1.299839     -0.689912      1.340842
  C      -1.874926     -1.803448      2.214958
  C     -10.589582     -0.930375     10.673546
  C     -10.516810     -2.113517      9.709107
  C      -9.118702     -2.282386      9.146508
  O      -9.144692     -3.385665      8.210755
  C      -7.937091     -3.669448      7.627200
  O      -6.896158     -3.071859      7.870155
  N      -8.079801     -4.716955      6.767299
  C      -7.016693     -5.160271      5.885609
  C      -7.188544     -4.779250      4.389280
  C      -8.451885     -5.473961      3.830684
  C      -8.846972     -4.903003      2.466488
  C      -9.340212     -3.444549      2.615891
  C      -8.825730     -2.821229      3.926863
  C      -7.383845     -3.243632      4.229276
  C      -1.621448      3.401952      6.141438
  C      -2.181949      1.996313      5.920219
  C      -1.073180      0.977941      5.740682
  O      -1.684567     -0.320934      5.597896
  C      -0.826356     -1.379980      5.634851
  O       0.393906     -1.281498      5.746918
  N      -1.528267     -2.543037      5.564014
  C      -0.884642     -3.825523      5.436348
  C      -1.662767     -4.991470      6.083766
  C      -2.072719     -4.643520      7.532152
  C      -0.878799     -4.454551      8.471809
  C       0.097107     -5.659072      8.437376
  C      -0.383244     -6.758795      7.487652
  C      -0.655424     -6.199465      6.091500
  H      -2.037603      4.132691      3.126325
  H      -1.081882      3.793701      1.662581
  H      -1.748092      2.452329      2.613732
  H      -3.115593      2.859665      0.514804
  H      -3.410629      4.524082      1.034537
  H      -5.365092      3.113546      1.494296
  H      -4.657665      3.732088      3.025599
  H      -4.250931     -0.447184      3.517657
  H      -4.943047     -1.564281      0.882351
  H      -5.091213     -2.407462      2.424511
  H      -3.458934     -3.341499     -0.429063
  H      -3.349431     -1.595153     -0.352374
  H      -1.407346     -2.560688     -1.549720
  H      -0.891856     -3.398704     -0.099638
  H       0.373513     -1.469431      0.179500
  H      -0.739184     -0.458888     -0.743624
  H      -2.095210      0.028633      1.100246
  H      -0.543272     -0.126307      1.904833
  H      -1.096895     -2.563263      2.395466
  H      -2.157893     -1.410525      3.198733
  H     -10.321016      0.009665     10.169289
  H      -9.898893     -1.062375     11.519462
  H     -11.603414     -0.814092     11.080922
  H     -11.223308     -1.968612      8.876762
  H     -10.815585     -3.041418     10.222128
  H      -8.386139     -2.496656      9.939738
  H      -8.784625     -1.374384      8.620445
  H      -9.016418     -5.091715      6.661707
  H      -6.920479     -6.256247      5.965783
  H      -6.092192     -4.698076      6.257147
  H      -8.325229     -6.565070      3.808359
  H      -9.281673     -5.291653      4.536496
  H      -9.620170     -5.525824      1.993350
  H      -7.966707     -4.933798      1.799614
  H      -8.992783     -2.843906      1.754327
  H     -10.447202     -3.409722      2.596911
  H      -9.482759     -3.103761      4.770176
  H      -8.873322     -1.723847      3.865498
  H      -7.020532     -2.723597      5.124875
  H      -6.745616     -2.914043      3.392809
  H      -2.428011      4.140682      6.261279
  H      -1.005002      3.725571      5.289317
  H      -0.995072      3.437487      7.047836
  H      -2.797330      1.693473      6.781564
  H      -2.835602      1.983378      5.034875
  H      -0.395330      0.960976      6.607725
  H      -0.468279      1.195482      4.841001
  H      -2.499925     -2.504219      5.268386
  H       0.096443     -3.739470      5.920816
  H      -0.702181     -4.074953      4.371466
  H      -2.696762     -3.739848      7.512919
  H      -2.718538     -5.456282      7.901389
  H      -0.348198     -3.528020      8.202284
  H      -1.258044     -4.297565      9.493526
  H       0.231261     -6.072812      9.445890
  H       1.092489     -5.328137      8.107056
  H      -1.295828     -7.227318      7.892870
  H       0.369546     -7.560843      7.423363
  H      -1.007081     -6.996717      5.426464
  H       0.301423     -5.865317      5.657186
  N      -4.479315     -2.748832      4.731316
  N      -4.725385     -1.727386      5.213377
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.470211353747
  N      -3.211204     -3.875350      2.201255
  C      -2.532757     -4.930096      1.432786
  C      -2.363520     -6.206020      2.240979
  N      -3.570543     -6.475061      3.047023
  C      -4.764994     -6.819984      2.254827
  C      -5.998587     -6.554553      3.094544
  N      -5.922765     -5.221752      3.713234
  Mo     -4.058155     -4.469921      3.910959
  N      -2.895020     -5.302263      5.315005
  C      -3.429636     -6.661558      5.492383
  C      -3.311049     -7.427550      4.164729
  H      -4.488553     -6.625585      5.794144
  H      -2.907197     -7.205791      6.294678
  H      -4.024282     -8.263667      4.118713
  H      -2.301890     -7.845809      4.039089
  H      -6.864404     -6.648997      2.420582
  H      -6.113441     -7.354947      3.856310
  H      -4.778945     -6.165618      1.371866
  H      -4.732011     -7.870007      1.910679
  H      -1.516629     -4.616317      1.140916
  H      -3.067509     -5.149381      0.488578
  H      -1.543070     -6.074649      2.959332
  H      -2.116678     -7.059133      1.580333
  C      -1.933199      3.458527      2.218554
  C      -3.194855      3.480394      1.354396
  C      -4.459209      3.077752      2.100357
  O      -4.370818      1.759031      2.694460
  C      -4.515070      0.708481      1.824476
  O      -4.729163      0.830135      0.619277
  N      -4.359226     -0.465455      2.489304
  C      -4.440797     -1.750089      1.832560
  C      -3.087229     -2.509614      1.578230
  C      -2.871482     -2.516572      0.026361
  C      -1.412196     -2.497256     -0.442116
  C      -0.683660     -1.227421      0.048342
  C      -1.297453     -0.680160      1.351264
  C      -1.875467     -1.795691      2.221882
  C     -10.625421     -0.988718     10.697978
  C     -10.540776     -2.160066      9.722141
  C      -9.139791     -2.313699      9.162028
  O      -9.154850     -3.413242      8.221600
  C      -7.945674     -3.680799      7.632618
  O      -6.910716     -3.072276      7.874889
  N      -8.081756     -4.721691      6.763474
  C      -7.014274     -5.158473      5.883156
  C      -7.185067     -4.770877      4.388594
  C      -8.453359     -5.457471      3.830511
  C      -8.868731     -4.862178      2.485753
  C      -9.357069     -3.406641      2.670155
  C      -8.811449     -2.795435      3.969916
  C      -7.371189     -3.232032      4.236731
  C      -1.628362      3.404036      6.123467
  C      -2.181717      1.994012      5.911509
  C      -1.066851      0.978584      5.740788
  O      -1.674631     -0.323945      5.601441
  C      -0.816779     -1.383325      5.640954
  O       0.402681     -1.286727      5.755807
  N      -1.521358     -2.544016      5.566475
  C      -0.881836     -3.828053      5.437106
  C      -1.664094     -4.992535      6.082648
  C      -2.080511     -4.642853      7.528696
  C      -0.892064     -4.450801      8.475036
  C       0.092753     -5.647823      8.438423
  C      -0.384952     -6.753971      7.494119
  C      -0.658952     -6.201979      6.094747
  H      -2.028534      4.136836      3.081534
  H      -1.054768      3.771561      1.636167
  H      -1.731023      2.449516      2.606395
  H      -3.074592      2.823925      0.479476
  H      -3.371847      4.497875      0.962483
  H      -5.332679      3.115701      1.433991
  H      -4.632331      3.736980      2.962584
  H      -4.259995     -0.433394      3.502800
  H      -4.945030     -1.577188      0.873485
  H      -5.089107     -2.404808      2.422831
  H      -3.436645     -3.341980     -0.431326
  H      -3.339463     -1.596754     -0.354744
  H      -1.383000     -2.550434     -1.541991
  H      -0.873351     -3.386110     -0.089148
  H       0.382654     -1.456641      0.200216
  H      -0.723784     -0.449304     -0.728759
  H      -2.092947      0.036358      1.106294
  H      -0.544589     -0.114972      1.919990
  H      -1.097439     -2.554011      2.406372
  H      -2.162624     -1.402886      3.205083
  H     -10.362783     -0.042306     10.204611
  H      -9.936146     -1.124351     11.543707
  H     -11.641078     -0.884246     11.103577
  H     -11.245740     -2.011620      8.889731
  H     -10.834407     -3.094503     10.224112
  H      -8.406715     -2.525433      9.956174
  H      -8.812990     -1.400403      8.640546
  H      -9.014113     -5.110093      6.662399
  H      -6.915318     -6.255155      5.958630
  H      -6.091715     -4.695755      6.258463
  H      -8.327998     -6.547201      3.783746
  H      -9.270644     -5.291023      4.549118
  H      -9.647575     -5.478340      2.012451
  H      -8.001857     -4.880689      1.806856
  H      -9.036346     -2.796948      1.812805
  H     -10.456153     -3.374376      2.681304
  H      -9.448671     -3.078619      4.821266
  H      -8.852221     -1.696470      3.918098
  H      -6.984130     -2.715113      5.122874
  H      -6.752616     -2.908045      3.389582
  H      -2.440271      4.135991      6.246351
  H      -1.020189      3.728126      5.266128
  H      -0.995087      3.449750      7.024265
  H      -2.800291      1.695717      6.773576
  H      -2.833581      1.969969      5.023131
  H      -0.390375      0.968580      6.609226
  H      -0.461295      1.193574      4.842702
  H      -2.491790     -2.497410      5.268749
  H       0.098739     -3.745692      5.922706
  H      -0.696920     -4.075099      4.372299
  H      -2.706221     -3.740581      7.505097
  H      -2.726909     -5.456397      7.895829
  H      -0.366381     -3.518703      8.214561
  H      -1.278198     -4.303533      9.495444
  H       0.236680     -6.057674      9.447995
  H       1.084155     -5.309742      8.100476
  H      -1.296531     -7.223484      7.901299
  H       0.370034     -7.553963      7.433559
  H      -1.013471     -7.002726      5.435050
  H       0.297364     -5.871734      5.655919
  N      -4.473090     -2.746511      4.731327
  N      -4.715590     -1.726892      5.213704
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.470290735989
  N      -3.219488     -3.868474      2.204604
  C      -2.558253     -4.929575      1.430158
  C      -2.386249     -6.202652      2.240348
  N      -3.590596     -6.468571      3.051691
  C      -4.788694     -6.814472      2.265960
  C      -6.017315     -6.541257      3.109132
  N      -5.934520     -5.205537      3.718383
  Mo     -4.067250     -4.460721      3.914515
  N      -2.902355     -5.296047      5.312267
  C      -3.448751     -6.651065      5.495130
  C      -3.329052     -7.420099      4.170399
  H      -4.509548     -6.606661      5.792825
  H      -2.934677     -7.196495      6.302206
  H      -4.040771     -8.257364      4.125050
  H      -2.319511     -7.836476      4.045662
  H      -6.887226     -6.637327      2.441059
  H      -6.131441     -7.336366      3.876015
  H      -4.804935     -6.165837      1.379126
  H      -4.760050     -7.866274      1.927730
  H      -1.545261     -4.624239      1.122123
  H      -3.106932     -5.149073      0.494753
  H      -1.563484     -6.069258      2.955985
  H      -2.142480     -7.057662      1.581020
  C      -1.897802      3.466702      2.175259
  C      -3.137964      3.469183      1.279757
  C      -4.419998      3.075258      2.005121
  O      -4.341018      1.767919      2.622236
  C      -4.488452      0.709730      1.768043
  O      -4.711975      0.821152      0.568581
  N      -4.368706     -0.447943      2.456971
  C      -4.446493     -1.744633      1.824302
  C      -3.088599     -2.504100      1.581694
  C      -2.856402     -2.510133      0.034376
  C      -1.391184     -2.509700     -0.417203
  C      -0.646429     -1.252328      0.083515
  C      -1.272236     -0.689990      1.371195
  C      -1.877419     -1.797190      2.238090
  C     -10.665108     -1.084617     10.768636
  C     -10.563731     -2.251687      9.788926
  C      -9.172623     -2.352867      9.196585
  O      -9.176776     -3.445635      8.249149
  C      -7.971610     -3.679862      7.641562
  O      -6.949310     -3.049762      7.873475
  N      -8.096732     -4.716667      6.767762
  C      -7.023868     -5.142457      5.889892
  C      -7.193208     -4.750514      4.396113
  C      -8.462401     -5.430238      3.832744
  C      -8.862916     -4.837509      2.481674
  C      -9.339707     -3.377172      2.655753
  C      -8.809269     -2.770269      3.964481
  C      -7.373087     -3.211505      4.248375
  C      -1.640089      3.406196      6.135187
  C      -2.189413      2.000469      5.907137
  C      -1.064292      0.994045      5.742525
  O      -1.667869     -0.314611      5.606570
  C      -0.807911     -1.383146      5.660301
  O       0.409325     -1.294985      5.779436
  N      -1.519355     -2.539208      5.568744
  C      -0.885328     -3.825781      5.439425
  C      -1.669271     -4.989390      6.079591
  C      -2.079035     -4.641224      7.526930
  C      -0.890569     -4.445444      8.471834
  C       0.119446     -5.622916      8.407368
  C      -0.356947     -6.741106      7.472711
  C      -0.661579     -6.196251      6.076975
  H      -2.018829      4.156293      3.023568
  H      -1.007611      3.773972      1.607320
  H      -1.699509      2.466903      2.589268
  H      -2.995215      2.799177      0.419033
  H      -3.307576      4.477567      0.864685
  H      -5.279194      3.098762      1.317004
  H      -4.615895      3.747402      2.854079
  H      -4.278303     -0.404380      3.474973
  H      -4.954207     -1.592072      0.863323
  H      -5.092205     -2.393773      2.427780
  H      -3.426374     -3.326673     -0.431303
  H      -3.309665     -1.582187     -0.349321
  H      -1.351897     -2.559964     -1.515682
  H      -0.868880     -3.409913     -0.060665
  H       0.412248     -1.503858      0.258433
  H      -0.654927     -0.473141     -0.695205
  H      -2.055757      0.039921      1.109399
  H      -0.517181     -0.133409      1.948672
  H      -1.109935     -2.564944      2.439941
  H      -2.171209     -1.396370      3.213776
  H     -10.451176     -0.126344     10.270643
  H      -9.949295     -1.194915     11.597457
  H     -11.672563     -1.021443     11.200233
  H     -11.293264     -2.128168      8.972354
  H     -10.811813     -3.198053     10.295663
  H      -8.415423     -2.546830      9.972312
  H      -8.887403     -1.424751      8.675412
  H      -9.019323     -5.129754      6.678568
  H      -6.917955     -6.238850      5.961150
  H      -6.103922     -4.677737      6.270123
  H      -8.343696     -6.520542      3.790514
  H      -9.284488     -5.254755      4.544788
  H      -9.644185     -5.448252      2.005935
  H      -7.990870     -4.867326      1.808307
  H      -8.997361     -2.772172      1.801976
  H     -10.439922     -3.332625      2.648389
  H      -9.459107     -3.052961      4.808225
  H      -8.845844     -1.671748      3.913838
  H      -6.996034     -2.699944      5.141769
  H      -6.742874     -2.885396      3.409347
  H      -2.459585      4.125660      6.266314
  H      -1.028998      3.740586      5.282623
  H      -1.006509      3.450726      7.033465
  H      -2.821318      1.697409      6.758318
  H      -2.833100      1.974384      5.011717
  H      -0.388010      0.993986      6.612308
  H      -0.460853      1.208814      4.848765
  H      -2.486242     -2.477467      5.265328
  H       0.092680     -3.746276      5.928346
  H      -0.691706     -4.072784      4.376648
  H      -2.709098     -3.740462      7.506050
  H      -2.719231     -5.457745      7.894576
  H      -0.386429     -3.498849      8.230164
  H      -1.276298     -4.325603      9.496109
  H       0.302424     -6.029937      9.413543
  H       1.093698     -5.261440      8.042778
  H      -1.253133     -7.223809      7.893727
  H       0.407431     -7.529251      7.400734
  H      -1.023998     -7.002522      5.423902
  H       0.282490     -5.862503      5.620656
  N      -4.470568     -2.735797      4.736886
  N      -4.707246     -1.715976      5.217243
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.470621822480
  N      -3.219416     -3.869724      2.207391
  C      -2.566936     -4.933031      1.427700
  C      -2.396696     -6.207735      2.235387
  N      -3.599602     -6.472075      3.050224
  C      -4.800368     -6.816368      2.267847
  C      -6.026236     -6.538509      3.113725
  N      -5.939264     -5.200536      3.718319
  Mo     -4.069085     -4.463286      3.915945
  N      -2.903953     -5.302623      5.310889
  C      -3.449767     -6.657602      5.494025
  C      -3.336737     -7.425423      4.167540
  H      -4.509298     -6.613594      5.796788
  H      -2.932186     -7.203503      6.298590
  H      -4.051286     -8.260418      4.123189
  H      -2.328749     -7.844770      4.038760
  H      -6.898485     -6.634891      2.448542
  H      -6.139930     -7.330993      3.883666
  H      -4.818156     -6.169422      1.379794
  H      -4.774586     -7.868691      1.930868
  H      -1.554890     -4.633209      1.113982
  H      -3.121081     -5.148716      0.495386
  H      -1.571935     -6.077429      2.949439
  H      -2.156758     -7.062262      1.573981
  C      -1.905622      3.436243      2.165019
  C      -3.133254      3.449368      1.256317
  C      -4.425701      3.075427      1.971193
  O      -4.362739      1.773298      2.601671
  C      -4.508481      0.706647      1.753473
  O      -4.698786      0.802746      0.541511
  N      -4.383821     -0.449933      2.448954
  C      -4.450290     -1.749937      1.824558
  C      -3.087059     -2.501213      1.590140
  C      -2.840699     -2.494804      0.044006
  C      -1.371960     -2.472079     -0.395839
  C      -0.643443     -1.211815      0.124536
  C      -1.282755     -0.667759      1.414985
  C      -1.884823     -1.791201      2.264226
  C     -10.698624     -1.118747     10.784781
  C     -10.585617     -2.274821      9.793988
  C      -9.189864     -2.369210      9.208988
  O      -9.183210     -3.461544      8.260197
  C      -7.975495     -3.686176      7.651316
  O      -6.956829     -3.049756      7.883386
  N      -8.096804     -4.717028      6.770392
  C      -7.023269     -5.138309      5.893103
  C      -7.194522     -4.743120      4.400394
  C      -8.466907     -5.416758      3.837235
  C      -8.863286     -4.822118      2.485495
  C      -9.331060     -3.358450      2.658115
  C      -8.802748     -2.755989      3.969608
  C      -7.368840     -3.203189      4.256225
  C      -1.608491      3.404176      6.087487
  C      -2.161598      1.996166      5.886508
  C      -1.042577      0.983973      5.732718
  O      -1.651921     -0.321191      5.603298
  C      -0.797964     -1.390338      5.653871
  O       0.419098     -1.305385      5.774581
  N      -1.513768     -2.543088      5.562743
  C      -0.885581     -3.832218      5.434547
  C      -1.670054     -4.993959      6.077100
  C      -2.080384     -4.640245      7.522250
  C      -0.893076     -4.439789      8.468606
  C       0.128898     -5.606477      8.398817
  C      -0.346929     -6.734220      7.475302
  C      -0.661355     -6.199271      6.076825
  H      -2.031656      4.125155      3.010794
  H      -1.007246      3.737077      1.607531
  H      -1.721270      2.435644      2.582667
  H      -2.989799      2.773043      0.402968
  H      -3.284582      4.456470      0.831959
  H      -5.277072      3.101123      1.273548
  H      -4.624146      3.757117      2.811754
  H      -4.270919     -0.396851      3.459222
  H      -4.959590     -1.611353      0.861778
  H      -5.090924     -2.398713      2.431903
  H      -3.396205     -3.314715     -0.434680
  H      -3.302158     -1.570957     -0.336138
  H      -1.323277     -2.512839     -1.495969
  H      -0.844033     -3.369365     -0.044029
  H       0.413955     -1.455396      0.306019
  H      -0.651626     -0.426148     -0.645424
  H      -2.068977      0.057311      1.156338
  H      -0.536263     -0.110724      2.005770
  H      -1.114721     -2.556311      2.459495
  H      -2.184470     -1.404342      3.245806
  H     -10.483807     -0.156417     10.298224
  H      -9.989722     -1.236277     11.617251
  H     -11.709689     -1.060975     11.210086
  H     -11.309558     -2.144818      8.974345
  H     -10.834073     -3.225884     10.289857
  H      -8.436229     -2.561200      9.988933
  H      -8.906620     -1.439625      8.690330
  H      -9.014846     -5.139531      6.685140
  H      -6.914392     -6.234361      5.961568
  H      -6.102749     -4.674704      6.273305
  H      -8.353823     -6.507715      3.794794
  H      -9.288567     -5.236753      4.548675
  H      -9.648203     -5.428392      2.009800
  H      -7.990883     -4.858019      1.812520
  H      -8.979993     -2.755213      1.806400
  H     -10.431077     -3.305976      2.645190
  H      -9.456387     -3.037906      4.810891
  H      -8.834892     -1.657201      3.920668
  H      -6.991837     -2.695065      5.151603
  H      -6.736053     -2.877072      3.419094
  H      -2.425372      4.129715      6.210460
  H      -1.000827      3.721492      5.224529
  H      -0.971721      3.460985      6.983892
  H      -2.787843      1.706214      6.745077
  H      -2.809419      1.958355      4.996453
  H      -0.370592      0.984127      6.605099
  H      -0.433961      1.189874      4.839152
  H      -2.480342     -2.472299      5.259250
  H       0.093674     -3.755456      5.920902
  H      -0.693319     -4.082355      4.372648
  H      -2.710213     -3.739121      7.495989
  H      -2.721414     -5.455090      7.892483
  H      -0.397288     -3.487251      8.233451
  H      -1.280939     -4.329590      9.492400
  H       0.329364     -6.006340      9.405142
  H       1.095274     -5.235086      8.019705
  H      -1.238862     -7.219357      7.903828
  H       0.421782     -7.518309      7.404591
  H      -1.025484     -7.010746      5.431227
  H       0.279601     -5.865596      5.613423
  N      -4.462269     -2.737177      4.739818
  N      -4.692824     -1.715999      5.220111
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.470686241960
  N      -3.204649     -3.877881      2.211160
  C      -2.565708     -4.945027      1.424627
  C      -2.398617     -6.220147      2.232554
  N      -3.602269     -6.480471      3.047919
  C      -4.804460     -6.817830      2.265198
  C      -6.029071     -6.532930      3.110104
  N      -5.935662     -5.193427      3.713703
  Mo     -4.061070     -4.470380      3.916268
  N      -2.902244     -5.316679      5.310783
  C      -3.449239     -6.670698      5.492377
  C      -3.342260     -7.436386      4.163584
  H      -4.507248     -6.625046      5.798495
  H      -2.929978     -7.219211      6.294305
  H      -4.061065     -8.267827      4.119330
  H      -2.336395     -7.860241      4.031854
  H      -6.900540     -6.625377      2.443717
  H      -6.147659     -7.324428      3.880558
  H      -4.819429     -6.169979      1.378092
  H      -4.783624     -7.869961      1.926644
  H      -1.553576     -4.652568      1.099605
  H      -3.131349     -5.157631      0.496861
  H      -1.572994     -6.092818      2.945993
  H      -2.162195     -7.075142      1.570419
  C      -1.967200      3.531357      2.149026
  C      -3.196125      3.491042      1.243728
  C      -4.475522      3.081445      1.958074
  O      -4.376195      1.777343      2.584559
  C      -4.507619      0.699855      1.739171
  O      -4.713184      0.787798      0.530573
  N      -4.378128     -0.456690      2.440201
  C      -4.438543     -1.761036      1.824540
  C      -3.073721     -2.507850      1.596901
  C      -2.817608     -2.502545      0.054357
  C      -1.345472     -2.483452     -0.372824
  C      -0.626886     -1.220930      0.143866
  C      -1.287426     -0.669846      1.421119
  C      -1.884555     -1.787197      2.273636
  C     -10.746679     -1.165148     10.799188
  C     -10.619454     -2.309261      9.795168
  C      -9.218350     -2.392978      9.219099
  O      -9.197753     -3.480501      8.264661
  C      -7.984819     -3.693134      7.657487
  O      -6.967456     -3.055101      7.902020
  N      -8.097997     -4.715682      6.764580
  C      -7.020139     -5.132021      5.889653
  C      -7.187799     -4.728525      4.398506
  C      -8.468347     -5.387614      3.835576
  C      -8.866394     -4.779734      2.490830
  C      -9.318158     -3.311712      2.675470
  C      -8.778484     -2.721537      3.986155
  C      -7.348763     -3.184651      4.262739
  C      -1.545017      3.402514      6.008237
  C      -2.100422      1.984651      5.862473
  C      -0.993238      0.956546      5.731969
  O      -1.614642     -0.339549      5.608755
  C      -0.771497     -1.407857      5.657816
  O       0.447965     -1.326060      5.793159
  N      -1.494492     -2.556346      5.564857
  C      -0.877312     -3.851033      5.439176
  C      -1.671447     -5.010406      6.081491
  C      -2.091361     -4.654946      7.523719
  C      -0.908267     -4.441294      8.471872
  C       0.128746     -5.589920      8.397081
  C      -0.352435     -6.733554      7.502514
  C      -0.672139     -6.224363      6.095856
  H      -2.124794      4.210843      3.004236
  H      -1.080979      3.879586      1.599328
  H      -1.740544      2.533822      2.549309
  H      -3.032500      2.806502      0.396418
  H      -3.378193      4.490713      0.814606
  H      -5.328577      3.079917      1.267395
  H      -4.686236      3.762782      2.794642
  H      -4.250106     -0.393236      3.448817
  H      -4.949912     -1.635117      0.861231
  H      -5.076312     -2.405176      2.437423
  H      -3.369591     -3.322363     -0.427606
  H      -3.275396     -1.577625     -0.330312
  H      -1.286733     -2.533183     -1.470628
  H      -0.818563     -3.375680     -0.008672
  H       0.428385     -1.462648      0.343183
  H      -0.625646     -0.442505     -0.631770
  H      -2.077921      0.041407      1.150136
  H      -0.556023     -0.101012      2.011682
  H      -1.109896     -2.543460      2.476772
  H      -2.195004     -1.395973      3.249458
  H     -10.532763     -0.196565     10.325701
  H     -10.044324     -1.289504     11.636506
  H     -11.761767     -1.115954     11.217275
  H     -11.337684     -2.172335      8.971443
  H     -10.867041     -3.267154     10.277826
  H      -8.468825     -2.584281     10.003297
  H      -8.937570     -1.459893      8.706545
  H      -9.011206     -5.148568      6.680091
  H      -6.911750     -6.228355      5.951684
  H      -6.098467     -4.672584      6.274212
  H      -8.366235     -6.479748      3.784874
  H      -9.283952     -5.205506      4.551332
  H      -9.659655     -5.376295      2.015543
  H      -7.999052     -4.819518      1.813861
  H      -8.965616     -2.706764      1.828363
  H     -10.414755     -3.248600      2.667328
  H      -9.429462     -3.002273      4.827054
  H      -8.800324     -1.621290      3.943536
  H      -6.961989     -2.683465      5.158062
  H      -6.718889     -2.860259      3.425069
  H      -2.355658      4.137456      6.121825
  H      -0.957299      3.693265      5.125540
  H      -0.893552      3.484765      6.893406
  H      -2.716528      1.723183      6.736579
  H      -2.755200      1.923819      4.978999
  H      -0.330978      0.955398      6.612069
  H      -0.369801      1.145764      4.837754
  H      -2.459124     -2.471132      5.256695
  H       0.102853     -3.781975      5.930448
  H      -0.684544     -4.102766      4.376613
  H      -2.726614     -3.759608      7.491607
  H      -2.728878     -5.472705      7.895425
  H      -0.423272     -3.480717      8.242277
  H      -1.299869     -4.343483      9.495180
  H       0.355724     -5.969705      9.402748
  H       1.079673     -5.211661      7.989573
  H      -1.244884     -7.208138      7.945861
  H       0.416908     -7.520376      7.443340
  H      -1.047523     -7.044525      5.474010
  H       0.270503     -5.909192      5.617048
  N      -4.441868     -2.742207      4.740774
  N      -4.667549     -1.715929      5.220016
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.471023078780
  N      -3.218861     -3.871078      2.208956
  C      -2.591253     -4.939244      1.414335
  C      -2.418214     -6.214565      2.220539
  N      -3.616683     -6.475552      3.044275
  C      -4.823472     -6.815364      2.269013
  C      -6.044272     -6.527953      3.119450
  N      -5.948604     -5.186351      3.717654
  Mo     -4.072057     -4.465365      3.915641
  N      -2.906926     -5.312644      5.305417
  C      -3.449767     -6.666983      5.488500
  C      -3.348206     -7.431270      4.158739
  H      -4.505661     -6.624239      5.800421
  H      -2.925216     -7.214390      6.287533
  H      -4.065497     -8.264295      4.117803
  H      -2.341727     -7.852596      4.021644
  H      -6.919246     -6.622549      2.457732
  H      -6.159178     -7.316647      3.893751
  H      -4.843809     -6.170433      1.379346
  H      -4.804038     -7.868496      1.933638
  H      -1.582538     -4.649792      1.077424
  H      -3.167898     -5.150030      0.493117
  H      -1.587948     -6.086928      2.928686
  H      -2.185959     -7.069166      1.556421
  C      -1.912131      3.470264      2.133036
  C      -3.115084      3.438840      1.189219
  C      -4.421276      3.072983      1.879054
  O      -4.366838      1.780806      2.531814
  C      -4.511731      0.699724      1.701083
  O      -4.701134      0.777048      0.489833
  N      -4.404737     -0.446702      2.417788
  C      -4.454180     -1.758238      1.817314
  C      -3.083698     -2.497662      1.601559
  C      -2.805980     -2.478939      0.061601
  C      -1.327310     -2.451214     -0.345621
  C      -0.614983     -1.192269      0.193860
  C      -1.293027     -0.652320      1.467674
  C      -1.903886     -1.779210      2.302005
  C     -10.756607     -1.229786     10.853181
  C     -10.624825     -2.366224      9.841543
  C      -9.232757     -2.418779      9.242105
  O      -9.207392     -3.503331      8.284626
  C      -7.999243     -3.695221      7.664676
  O      -6.991130     -3.042351      7.899374
  N      -8.105804     -4.718360      6.772691
  C      -7.026740     -5.126165      5.896413
  C      -7.197816     -4.721395      4.406355
  C      -8.479061     -5.378536      3.844596
  C      -8.865618     -4.780819      2.491368
  C      -9.309020     -3.308079      2.659369
  C      -8.786450     -2.716851      3.978035
  C      -7.358591     -3.178355      4.272919
  C      -1.544987      3.408689      6.007497
  C      -2.105444      1.996798      5.850641
  C      -0.997849      0.969162      5.722971
  O      -1.619118     -0.329655      5.606008
  C      -0.775132     -1.402402      5.659437
  O       0.443155     -1.324732      5.797223
  N      -1.500055     -2.548668      5.558008
  C      -0.884284     -3.843651      5.433059
  C      -1.676695     -5.003716      6.074976
  C      -2.098024     -4.650558      7.517797
  C      -0.916930     -4.428668      8.468013
  C       0.139676     -5.557982      8.376480
  C      -0.338525     -6.712727      7.494002
  C      -0.675393     -6.215007      6.086529
  H      -2.080438      4.171773      2.965351
  H      -1.004075      3.782661      1.599358
  H      -1.717292      2.479898      2.571232
  H      -2.941131      2.734016      0.361431
  H      -3.266139      4.432080      0.728883
  H      -5.255952      3.081629      1.164462
  H      -4.638736      3.768861      2.700978
  H      -4.282484     -0.373568      3.427887
  H      -4.965624     -1.649978      0.851662
  H      -5.086476     -2.400029      2.437220
  H      -3.348719     -3.296179     -0.436420
  H      -3.261564     -1.552857     -0.321285
  H      -1.253808     -2.490936     -1.444660
  H      -0.804664     -3.346257      0.017517
  H       0.436475     -1.436294      0.407761
  H      -0.600712     -0.406556     -0.574928
  H      -2.078357      0.062952      1.191239
  H      -0.567809     -0.089850      2.075642
  H      -1.131941     -2.537191      2.509061
  H      -2.227213     -1.397570      3.279151
  H     -10.569778     -0.253810     10.381255
  H     -10.038492     -1.344210     11.678283
  H     -11.765020     -1.204293     11.288647
  H     -11.358794     -2.239681      9.030330
  H     -10.845725     -3.332039     10.323069
  H      -8.467143     -2.596943     10.013406
  H      -8.979070     -1.478293      8.727628
  H      -9.011930     -5.167313      6.697520
  H      -6.911582     -6.222321      5.955681
  H      -6.106213     -4.664505      6.280417
  H      -8.381904     -6.471628      3.804573
  H      -9.298461     -5.184517      4.554678
  H      -9.660613     -5.375596      2.018014
  H      -7.993904     -4.833511      1.818831
  H      -8.934718     -2.710024      1.813493
  H     -10.407828     -3.234575      2.631058
  H      -9.449442     -2.997124      4.812284
  H      -8.808110     -1.617281      3.933903
  H      -6.983656     -2.680065      5.175432
  H      -6.717580     -2.850046      3.442955
  H      -2.356775      4.143224      6.119919
  H      -0.947396      3.700103      5.129370
  H      -0.898880      3.486127      6.897101
  H      -2.732494      1.734568      6.718429
  H      -2.753791      1.940812      4.961716
  H      -0.333515      0.973072      6.600278
  H      -0.378970      1.155294      4.828972
  H      -2.463254     -2.456470      5.249122
  H       0.095103     -3.774271      5.924751
  H      -0.688151     -4.098119      4.371630
  H      -2.739139     -3.759471      7.485531
  H      -2.730734     -5.472648      7.889604
  H      -0.448282     -3.455974      8.251721
  H      -1.309440     -4.352533      9.493560
  H       0.395128     -5.929729      9.379122
  H       1.074633     -5.162737      7.947843
  H      -1.222631     -7.193199      7.948208
  H       0.437607     -7.492187      7.432493
  H      -1.055673     -7.041315      5.475405
  H       0.260671     -5.900810      5.594607
  N      -4.445783     -2.736404      4.741241
  N      -4.666913     -1.709766      5.220454
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.471112151984
  N      -3.218843     -3.865020      2.216199
  C      -2.603833     -4.937821      1.418916
  C      -2.431110     -6.211709      2.226098
  N      -3.628375     -6.468981      3.052715
  C      -4.837087     -6.808980      2.280679
  C      -6.055300     -6.514327      3.131613
  N      -5.954825     -5.169946      3.720625
  Mo     -4.076294     -4.456314      3.921373
  N      -2.913006     -5.307345      5.310913
  C      -3.468718     -6.658040      5.495225
  C      -3.361995     -7.424355      4.168105
  H      -4.527816     -6.606265      5.799193
  H      -2.956051     -7.209439      6.299503
  H      -4.078893     -8.257252      4.125851
  H      -2.355760     -7.845674      4.035003
  H      -6.932700     -6.611141      2.473335
  H      -6.170032     -7.296740      3.911376
  H      -4.857021     -6.168862      1.387932
  H      -4.821462     -7.863587      1.950629
  H      -1.598081     -4.654175      1.072518
  H      -3.188676     -5.148399      0.504107
  H      -1.598915     -6.084519      2.931890
  H      -2.202704     -7.067654      1.562401
  C      -1.901014      3.442958      2.102676
  C      -3.078751      3.430795      1.135186
  C      -4.407331      3.073504      1.794905
  O      -4.366483      1.790823      2.467098
  C      -4.513053      0.698031      1.652904
  O      -4.696502      0.756404      0.439589
  N      -4.419498     -0.436336      2.390100
  C      -4.460864     -1.757245      1.810233
  C      -3.085721     -2.493681      1.604795
  C      -2.797649     -2.478529      0.068484
  C      -1.316845     -2.450900     -0.327414
  C      -0.605986     -1.190414      0.212797
  C      -1.285228     -0.647482      1.481811
  C      -1.907427     -1.775729      2.310752
  C     -10.796257     -1.293441     10.894249
  C     -10.651429     -2.415907      9.868306
  C      -9.258931     -2.446224      9.267992
  O      -9.220511     -3.524405      8.304139
  C      -8.014349     -3.693189      7.674292
  O      -7.016041     -3.024520      7.902604
  N      -8.114205     -4.709409      6.774422
  C      -7.031837     -5.108730      5.899568
  C      -7.201911     -4.701662      4.409520
  C      -8.483263     -5.355635      3.844080
  C      -8.864439     -4.758348      2.488848
  C      -9.298958     -3.282683      2.652230
  C      -8.783641     -2.693480      3.974413
  C      -7.358489     -3.158572      4.276952
  C      -1.545698      3.407142      6.011699
  C      -2.103247      1.994898      5.856932
  C      -0.989802      0.971498      5.740936
  O      -1.610947     -0.328497      5.621316
  C      -0.767494     -1.405232      5.686506
  O       0.447733     -1.331953      5.832363
  N      -1.498441     -2.547800      5.571606
  C      -0.887000     -3.843630      5.441755
  C      -1.677402     -5.005384      6.078183
  C      -2.087192     -4.658306      7.525457
  C      -0.901423     -4.437441      8.470739
  C       0.174186     -5.548422      8.349462
  C      -0.298326     -6.709130      7.467314
  C      -0.670125     -6.211167      6.068756
  H      -2.076935      4.138818      2.931562
  H      -0.976508      3.747951      1.590099
  H      -1.734992      2.450898      2.542475
  H      -2.896207      2.732354      0.308977
  H      -3.201192      4.424057      0.677546
  H      -5.224365      3.067034      1.054515
  H      -4.651882      3.783867      2.602696
  H      -4.284188     -0.348037      3.395227
  H      -4.974192     -1.668504      0.842900
  H      -5.089953     -2.393485      2.441973
  H      -3.333707     -3.298406     -0.430424
  H      -3.252990     -1.554679     -0.320575
  H      -1.236064     -2.494393     -1.424475
  H      -0.797573     -3.346825      0.042754
  H       0.443508     -1.435849      0.431483
  H      -0.588858     -0.403595     -0.555161
  H      -2.063548      0.079017      1.201351
  H      -0.555706     -0.093115      2.095460
  H      -1.137884     -2.537855      2.521642
  H      -2.232909     -1.395255      3.285468
  H     -10.619022     -0.309542     10.435315
  H     -10.078842     -1.411724     11.719465
  H     -11.805513     -1.283772     11.328560
  H     -11.387146     -2.288317      9.058564
  H     -10.860022     -3.390228     10.338542
  H      -8.491472     -2.620501     10.037922
  H      -9.016766     -1.499533      8.760035
  H      -9.011488     -5.176330      6.708346
  H      -6.911457     -6.204502      5.955270
  H      -6.111916     -4.647113      6.285871
  H      -8.388182     -6.448503      3.803473
  H      -9.303885     -5.160023      4.552346
  H      -9.662508     -5.349396      2.016037
  H      -7.992182     -4.818326      1.817310
  H      -8.912834     -2.688493      1.809265
  H     -10.396642     -3.201034      2.614155
  H      -9.452734     -2.972467      4.804599
  H      -8.802144     -1.594211      3.930380
  H      -6.987545     -2.662211      5.181703
  H      -6.712388     -2.830667      3.450470
  H      -2.360873      4.136330      6.120611
  H      -0.944734      3.696891      5.135484
  H      -0.901738      3.491075      6.900460
  H      -2.736105      1.735925      6.720196
  H      -2.747443      1.930619      4.966058
  H      -0.332781      0.981019      6.625011
  H      -0.362160      1.156046      4.853966
  H      -2.457230     -2.440871      5.254046
  H       0.091075     -3.776070      5.933133
  H      -0.687991     -4.098351      4.381445
  H      -2.730954     -3.767303      7.500713
  H      -2.713846     -5.483043      7.897965
  H      -0.451894     -3.454324      8.270138
  H      -1.286583     -4.386874      9.500914
  H       0.459727     -5.921657      9.345358
  H       1.092283     -5.129919      7.904771
  H      -1.162955     -7.208745      7.933385
  H       0.489454     -7.472639      7.385919
  H      -1.055908     -7.040841      5.461190
  H       0.251442     -5.887960      5.561247
  N      -4.442219     -2.725835      4.747428
  N      -4.657435     -1.700391      5.226908
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.471341791815
  N      -3.222946     -3.865622      2.215343
  C      -2.619296     -4.939330      1.410376
  C      -2.443705     -6.214084      2.216068
  N      -3.637106     -6.470012      3.049402
  C      -4.849911     -6.809486      2.282641
  C      -6.065332     -6.510927      3.136861
  N      -5.961595     -5.164833      3.722764
  Mo     -4.080208     -4.456894      3.920961
  N      -2.914672     -5.309765      5.308770
  C      -3.468993     -6.660552      5.492314
  C      -3.365686     -7.425472      4.163760
  H      -4.526962     -6.609407      5.799282
  H      -2.954188     -7.213100      6.294381
  H      -4.081687     -8.259499      4.123755
  H      -2.358951     -7.845006      4.027134
  H      -6.944443     -6.607888      2.480610
  H      -6.179115     -7.291285      3.919041
  H      -4.872274     -6.171123      1.388512
  H      -4.837204     -7.864758      1.954491
  H      -1.615655     -4.658775      1.054041
  H      -3.214392     -5.147074      0.500838
  H      -1.607247     -6.088216      2.917122
  H      -2.220282     -7.069948      1.550519
  C      -1.893607      3.459386      2.098335
  C      -3.058318      3.413354      1.110525
  C      -4.393474      3.069628      1.757513
  O      -4.368537      1.791795      2.439123
  C      -4.510220      0.693887      1.630011
  O      -4.677319      0.743407      0.413645
  N      -4.433372     -0.435140      2.375314
  C      -4.466420     -1.760602      1.805935
  C      -3.087939     -2.491013      1.610722
  C      -2.782854     -2.467322      0.078179
  C      -1.296964     -2.439005     -0.298722
  C      -0.594490     -1.178980      0.251755
  C      -1.292683     -0.640427      1.513391
  C      -1.921461     -1.770882      2.332157
  C     -10.823685     -1.345021     10.923535
  C     -10.670679     -2.458393      9.888542
  C      -9.281295     -2.466822      9.280661
  O      -9.233387     -3.541655      8.313650
  C      -8.026659     -3.697432      7.681265
  O      -7.032985     -3.021843      7.911528
  N      -8.119456     -4.711886      6.778277
  C      -7.035207     -5.104323      5.902799
  C      -7.206339     -4.693985      4.413922
  C      -8.490603     -5.342775      3.849497
  C      -8.867806     -4.746569      2.492602
  C      -9.292391     -3.267072      2.651651
  C      -8.781659     -2.680971      3.977125
  C      -7.358722     -3.149987      4.285077
  C      -1.512138      3.410076      5.975010
  C      -2.079609      2.001097      5.831781
  C      -0.973894      0.968719      5.725924
  O      -1.600885     -0.328810      5.615663
  C      -0.761767     -1.408254      5.683911
  O       0.453125     -1.338804      5.836891
  N      -1.495641     -2.548505      5.565578
  C      -0.888036     -3.846200      5.438024
  C      -1.679517     -5.007438      6.075559
  C      -2.091230     -4.659121      7.521878
  C      -0.905698     -4.429512      8.466615
  C       0.182777     -5.525564      8.337708
  C      -0.288721     -6.696787      7.471125
  C      -0.673604     -6.214396      6.070017
  H      -2.089582      4.178739      2.907541
  H      -0.963168      3.755634      1.595093
  H      -1.724629      2.478451      2.565978
  H      -2.858401      2.689098      0.306157
  H      -3.182333      4.395347      0.622528
  H      -5.200440      3.062974      1.011476
  H      -4.639383      3.785265      2.554979
  H      -4.302935     -0.339529      3.380914
  H      -4.978853     -1.684995      0.837500
  H      -5.092041     -2.393311      2.443153
  H      -3.313364     -3.284518     -0.431728
  H      -3.232863     -1.540530     -0.311650
  H      -1.201964     -2.481815     -1.394691
  H      -0.781828     -3.334622      0.078448
  H       0.453007     -1.423263      0.484469
  H      -0.568665     -0.390703     -0.515105
  H      -2.068960      0.083157      1.225147
  H      -0.573966     -0.085738      2.137298
  H      -1.151455     -2.530286      2.548454
  H      -2.260667     -1.394574      3.303996
  H     -10.661216     -0.355135     10.471274
  H     -10.100358     -1.460315     11.744684
  H     -11.830701     -1.351641     11.362792
  H     -11.412892     -2.334470      9.083706
  H     -10.863977     -3.438989     10.352539
  H      -8.506971     -2.632003     10.045982
  H      -9.055346     -1.515379      8.773942
  H      -9.012224     -5.187774      6.714647
  H      -6.911276     -6.199884      5.954726
  H      -6.115459     -4.642642      6.289502
  H      -8.401030     -6.436482      3.811556
  H      -9.310561     -5.141199      4.557006
  H      -9.670136     -5.333562      2.021946
  H      -7.995920     -4.814587      1.821192
  H      -8.895205     -2.676064      1.811068
  H     -10.389493     -3.176781      2.605114
  H      -9.455336     -2.959569      4.803918
  H      -8.797134     -1.581513      3.934329
  H      -6.990353     -2.657149      5.193160
  H      -6.708316     -2.820538      3.462418
  H      -2.321143      4.147507      6.075644
  H      -0.906660      3.687355      5.097217
  H      -0.870409      3.495375      6.865272
  H      -2.715344      1.753435      6.696789
  H      -2.722300      1.936044      4.939815
  H      -0.318216      0.980879      6.610427
  H      -0.344974      1.142893      4.837630
  H      -2.452804     -2.434310      5.246482
  H       0.089906     -3.780078      5.930494
  H      -0.688638     -4.104287      4.378550
  H      -2.739228     -3.771612      7.494529
  H      -2.714437     -5.485774      7.896905
  H      -0.466973     -3.440065      8.270744
  H      -1.290088     -4.390505      9.496945
  H       0.487635     -5.887695      9.331727
  H       1.089033     -5.097654      7.875996
  H      -1.147727     -7.196956      7.948898
  H       0.503917     -7.456100      7.391007
  H      -1.066649     -7.050710      5.478384
  H       0.244094     -5.898958      5.548623
  N      -4.438240     -2.725856      4.747026
  N      -4.648123     -1.698623      5.226975
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.471443545010
  N      -3.223627     -3.860280      2.214093
  C      -2.627698     -4.932901      1.402307
  C      -2.448207     -6.208556      2.206406
  N      -3.638722     -6.464656      3.043887
  C      -4.852662     -6.802279      2.278195
  C      -6.068542     -6.502688      3.131641
  N      -5.966030     -5.155712      3.718112
  Mo     -4.082628     -4.453165      3.918537
  N      -2.918079     -5.308305      5.310542
  C      -3.464411     -6.660685      5.487540
  C      -3.363892     -7.421096      4.155834
  H      -4.520136     -6.615409      5.799278
  H      -2.943484     -7.214470      6.284497
  H      -4.079339     -8.255966      4.116541
  H      -2.356496     -7.838966      4.015687
  H      -6.945444     -6.598863      2.472894
  H      -6.183379     -7.283522      3.914141
  H      -4.874745     -6.162833      1.384639
  H      -4.840381     -7.857508      1.949271
  H      -1.626224     -4.651913      1.037632
  H      -3.231752     -5.138991      0.497366
  H      -1.608290     -6.083709      2.903319
  H      -2.228297     -7.063834      1.539027
  C      -1.861169      3.406567      2.082469
  C      -2.994319      3.370041      1.059568
  C      -4.354657      3.058864      1.668839
  O      -4.368511      1.792811      2.373121
  C      -4.516927      0.685099      1.581291
  O      -4.679854      0.719282      0.365243
  N      -4.462126     -0.433666      2.345555
  C      -4.482098     -1.767266      1.793491
  C      -3.097443     -2.483414      1.611175
  C      -2.773613     -2.455127      0.081276
  C      -1.282186     -2.407041     -0.273882
  C      -0.609499     -1.132923      0.278487
  C      -1.330554     -0.607981      1.536485
  C      -1.951570     -1.746411      2.346857
  C     -10.814626     -1.404688     10.976904
  C     -10.668460     -2.496738      9.918301
  C      -9.282141     -2.493725      9.304175
  O      -9.233286     -3.559220      8.327184
  C      -8.030990     -3.699039      7.684379
  O      -7.040993     -3.017701      7.913511
  N      -8.120080     -4.711602      6.777871
  C      -7.036170     -5.097732      5.899038
  C      -7.209628     -4.684251      4.411712
  C      -8.497772     -5.329187      3.851523
  C      -8.875543     -4.735324      2.493862
  C      -9.289228     -3.251664      2.648559
  C      -8.781977     -2.668277      3.976607
  C      -7.360457     -3.139185      4.287987
  C      -1.504503      3.414218      5.967089
  C      -2.073138      2.002235      5.830848
  C      -0.970388      0.964709      5.738017
  O      -1.600186     -0.330654      5.629318
  C      -0.764242     -1.407254      5.698946
  O       0.450950     -1.337343      5.868904
  N      -1.498540     -2.546737      5.576500
  C      -0.892800     -3.844628      5.443782
  C      -1.685735     -5.008499      6.079836
  C      -2.104133     -4.664973      7.525979
  C      -0.919318     -4.424711      8.470918
  C       0.180361     -5.505172      8.338176
  C      -0.290891     -6.684958      7.488590
  C      -0.685915     -6.220517      6.082821
  H      -2.069412      4.135823      2.879860
  H      -0.908935      3.685194      1.607952
  H      -1.726217      2.426942      2.560971
  H      -2.783405      2.632405      0.271358
  H      -3.083228      4.347056      0.553870
  H      -5.137241      3.049331      0.896394
  H      -4.616585      3.792511      2.445530
  H      -4.334005     -0.323126      3.351449
  H      -4.992351     -1.710811      0.822920
  H      -5.101350     -2.395086      2.438364
  H      -3.285897     -3.280295     -0.435967
  H      -3.230516     -1.535231     -0.315788
  H      -1.168248     -2.456819     -1.369183
  H      -0.759321     -3.290019      0.119113
  H       0.442097     -1.353716      0.518376
  H      -0.595966     -0.346938     -0.491001
  H      -2.112480      0.102390      1.243322
  H      -0.628960     -0.045341      2.170029
  H      -1.171360     -2.491487      2.567315
  H      -2.310772     -1.378019      3.316631
  H     -10.650223     -0.404991     10.545434
  H     -10.089961     -1.539639     11.793775
  H     -11.820404     -1.418723     11.418856
  H     -11.413922     -2.355513      9.119740
  H     -10.860644     -3.487222     10.362848
  H      -8.504635     -2.662514     10.065207
  H      -9.061307     -1.536684      8.805114
  H      -9.006772     -5.200142      6.723587
  H      -6.909075     -6.193492      5.946386
  H      -6.115403     -4.636890      6.283545
  H      -8.413613     -6.423928      3.817195
  H      -9.314766     -5.121349      4.560482
  H      -9.683943     -5.318939      2.029027
  H      -8.006866     -4.812104      1.819715
  H      -8.881311     -2.664109      1.810464
  H     -10.385160     -3.152472      2.593842
  H      -9.458300     -2.947824      4.800529
  H      -8.796018     -1.568382      3.935587
  H      -6.994619     -2.649909      5.199832
  H      -6.707077     -2.806227      3.469375
  H      -2.312909      4.155821      6.052859
  H      -0.891794      3.682802      5.093447
  H      -0.869267      3.507104      6.863297
  H      -2.716195      1.762294      6.693336
  H      -2.709952      1.934153      4.933713
  H      -0.319704      0.980524      6.625112
  H      -0.335769      1.132536      4.851247
  H      -2.452638     -2.424939      5.251159
  H       0.086806     -3.781192      5.936080
  H      -0.696929     -4.103740      4.383108
  H      -2.758606     -3.783884      7.497930
  H      -2.722286     -5.496787      7.901426
  H      -0.488821     -3.429579      8.276426
  H      -1.303404     -4.395962      9.501003
  H       0.498608     -5.855349      9.330621
  H       1.076536     -5.070606      7.862436
  H      -1.147556     -7.182064      7.978942
  H       0.506057     -7.442786      7.412451
  H      -1.090962     -7.063335      5.514022
  H       0.230546     -5.920334      5.544482
  N      -4.438836     -2.720846      4.742652
  N      -4.646921     -1.691241      5.223725
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.471681077910
  N      -3.223683     -3.861509      2.215910
  C      -2.641369     -4.935904      1.396860
  C      -2.460441     -6.212565      2.198989
  N      -3.646845     -6.465378      3.043541
  C      -4.864793     -6.802828      2.283092
  C      -6.077910     -6.497495      3.138067
  N      -5.972055     -5.148170      3.718853
  Mo     -4.086083     -4.452198      3.919006
  N      -2.922294     -5.309380      5.312132
  C      -3.474887     -6.660389      5.486989
  C      -3.369074     -7.420820      4.155671
  H      -4.532573     -6.611020      5.793005
  H      -2.961311     -7.217603      6.286576
  H      -4.080205     -8.259369      4.116175
  H      -2.359488     -7.833325      4.017580
  H      -6.956211     -6.595361      2.481239
  H      -6.191952     -7.274387      3.924094
  H      -4.887516     -6.166795      1.387411
  H      -4.856558     -7.859241      1.958189
  H      -1.642530     -4.658929      1.023440
  H      -3.255213     -5.138529      0.497767
  H      -1.615750     -6.089200      2.890285
  H      -2.246820     -7.068493      1.530429
  C      -1.872523      3.425613      2.100690
  C      -2.980871      3.358904      1.048571
  C      -4.356251      3.056723      1.626008
  O      -4.390102      1.795860      2.339492
  C      -4.525840      0.680641      1.553111
  O      -4.666521      0.704206      0.333967
  N      -4.484520     -0.433840      2.325531
  C      -4.488638     -1.773073      1.786201
  C      -3.098133     -2.482488      1.617429
  C      -2.758112     -2.451841      0.093094
  C      -1.263767     -2.407268     -0.243671
  C      -0.597874     -1.131138      0.309963
  C      -1.323174     -0.608078      1.564199
  C      -1.959060     -1.746230      2.364915
  C     -10.837011     -1.444833     11.001632
  C     -10.686907     -2.527037      9.932478
  C      -9.301844     -2.510884      9.315217
  O      -9.245561     -3.572444      8.334347
  C      -8.043809     -3.701037      7.688021
  O      -7.060012     -3.009387      7.912865
  N      -8.127788     -4.711819      6.778732
  C      -7.042167     -5.090516      5.898855
  C      -7.214807     -4.674267      4.411975
  C      -8.503517     -5.316407      3.849511
  C      -8.879476     -4.721344      2.491854
  C      -9.285441     -3.235463      2.645710
  C      -8.781796     -2.654827      3.975967
  C      -7.362254     -3.128717      4.290565
  C      -1.470362      3.413905      5.936537
  C      -2.051528      2.007155      5.808837
  C      -0.955838      0.961017      5.729515
  O      -1.591533     -0.331396      5.626424
  C      -0.759081     -1.412447      5.707298
  O       0.453550     -1.347493      5.886129
  N      -1.497962     -2.549042      5.577267
  C      -0.895767     -3.848296      5.445430
  C      -1.688135     -5.012931      6.080925
  C      -2.101723     -4.672524      7.529358
  C      -0.914026     -4.419449      8.467361
  C       0.204207     -5.478496      8.315112
  C      -0.262300     -6.670517      7.480911
  C      -0.685994     -6.222805      6.078411
  H      -2.096686      4.186728      2.865996
  H      -0.907665      3.679117      1.643049
  H      -1.753115      2.461494      2.617570
  H      -2.745714      2.600847      0.283008
  H      -3.062692      4.324575      0.518138
  H      -5.118864      3.039591      0.835480
  H      -4.635078      3.798560      2.387774
  H      -4.359223     -0.312160      3.329329
  H      -4.995451     -1.732913      0.812916
  H      -5.104986     -2.396106      2.438984
  H      -3.264875     -3.276116     -0.429533
  H      -3.209611     -1.530709     -0.308110
  H      -1.136562     -2.461870     -1.335566
  H      -0.745721     -3.289276      0.160066
  H       0.453919     -1.347705      0.550466
  H      -0.588160     -0.344386     -0.458352
  H      -2.095643      0.113983      1.268314
  H      -0.621171     -0.055692      2.205736
  H      -1.182308     -2.494295      2.593196
  H      -2.328514     -1.378384      3.328859
  H     -10.676080     -0.440551     10.579837
  H     -10.111684     -1.585467     11.817428
  H     -11.842866     -1.466074     11.443431
  H     -11.435733     -2.383478      9.137033
  H     -10.871330     -3.522466     10.369305
  H      -8.521362     -2.675989     10.074217
  H      -9.089407     -1.550387      8.819495
  H      -9.010560     -5.207639      6.727444
  H      -6.911552     -6.185779      5.942999
  H      -6.122389     -4.628333      6.284638
  H      -8.420962     -6.411099      3.813823
  H      -9.319933     -5.108421      4.558825
  H      -9.691417     -5.301537      2.028517
  H      -8.011991     -4.803031      1.816978
  H      -8.869902     -2.649859      1.810655
  H     -10.379769     -3.130179      2.585054
  H      -9.460974     -2.934689      4.797173
  H      -8.793810     -1.554889      3.936332
  H      -6.998120     -2.641769      5.204140
  H      -6.706139     -2.795290      3.474849
  H      -2.270222      4.165374      6.006586
  H      -0.845225      3.667382      5.066462
  H      -0.844222      3.506738      6.838044
  H      -2.698812      1.779481      6.671144
  H      -2.685254      1.939035      4.910041
  H      -0.311096      0.979889      6.621430
  H      -0.313889      1.118635      4.845336
  H      -2.448404     -2.417733      5.245467
  H       0.083380     -3.785321      5.938382
  H      -0.699632     -4.110229      4.385662
  H      -2.765413     -3.798060      7.505196
  H      -2.708534     -5.510004      7.908945
  H      -0.503851     -3.415610      8.278415
  H      -1.290305     -4.408600      9.501116
  H       0.550481     -5.816976      9.301681
  H       1.080622     -5.029066      7.819153
  H      -1.103653     -7.174989      7.988459
  H       0.543381     -7.417994      7.396808
  H      -1.099710     -7.074406      5.528417
  H       0.218018     -5.926884      5.518659
  N      -4.435834     -2.719550      4.742363
  N      -4.636883     -1.690065      5.224916
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.471852913142
  N      -3.238866     -3.858404      2.212080
  C      -2.677960     -4.934323      1.380840
  C      -2.483901     -6.209203      2.182538
  N      -3.660208     -6.461845      3.041111
  C      -4.885162     -6.803606      2.293013
  C      -6.092131     -6.496246      3.156241
  N      -5.984658     -5.143821      3.725784
  Mo     -4.097023     -4.448507      3.917312
  N      -2.926033     -5.302571      5.307257
  C      -3.487495     -6.651007      5.482788
  C      -3.372473     -7.413394      4.153917
  H      -4.548322     -6.596111      5.780253
  H      -2.984382     -7.210155      6.287876
  H      -4.073379     -8.260708      4.115631
  H      -2.357999     -7.813322      4.018331
  H      -6.976131     -6.601751      2.507502
  H      -6.196977     -7.266876      3.949055
  H      -4.915324     -6.171842      1.394159
  H      -4.879452     -7.861492      1.973540
  H      -1.686531     -4.660559      0.985732
  H      -3.312364     -5.136685      0.495510
  H      -1.630898     -6.080787      2.862757
  H      -2.276221     -7.066672      1.514191
  C      -1.831787      3.402437      2.069661
  C      -2.908778      3.318557      0.987614
  C      -4.304619      3.044457      1.526677
  O      -4.380113      1.795849      2.257079
  C      -4.513090      0.670380      1.485925
  O      -4.612497      0.672022      0.261293
  N      -4.514329     -0.427315      2.279274
  C      -4.509966     -1.776871      1.766719
  C      -3.111771     -2.475518      1.621789
  C      -2.741834     -2.433132      0.105663
  C      -1.240595     -2.388357     -0.197585
  C      -0.588181     -1.109919      0.369592
  C      -1.333180     -0.595222      1.615721
  C      -1.989571     -1.737349      2.396445
  C     -10.865326     -1.501835     11.038026
  C     -10.709629     -2.573981      9.958904
  C      -9.326386     -2.541920      9.337143
  O      -9.262260     -3.596719      8.349768
  C      -8.060870     -3.711136      7.699262
  O      -7.083724     -3.008425      7.921078
  N      -8.137133     -4.721073      6.788467
  C      -7.049839     -5.087907      5.905922
  C      -7.225067     -4.667950      4.420563
  C      -8.514999     -5.306912      3.857958
  C      -8.890338     -4.711229      2.500523
  C      -9.286643     -3.222201      2.652488
  C      -8.786227     -2.644032      3.984258
  C      -7.368643     -3.121755      4.302217
  C      -1.463110      3.416802      5.947482
  C      -2.048614      2.010380      5.823052
  C      -0.953355      0.963347      5.748894
  O      -1.591390     -0.326832      5.637589
  C      -0.760871     -1.410286      5.724141
  O       0.447994     -1.349300      5.917836
  N      -1.501783     -2.543449      5.576005
  C      -0.900800     -3.842575      5.440843
  C      -1.689178     -5.008664      6.073531
  C      -2.092925     -4.671330      7.524846
  C      -0.900725     -4.410592      8.457165
  C       0.237380     -5.448350      8.280741
  C      -0.220762     -6.650032      7.451631
  C      -0.680120     -6.211636      6.056487
  H      -2.071080      4.184419      2.811263
  H      -0.848994      3.639147      1.637763
  H      -1.736752      2.447348      2.605528
  H      -2.656994      2.538006      0.249881
  H      -2.964661      4.271111      0.431734
  H      -5.041091      3.025809      0.715698
  H      -4.594546      3.800816      2.265766
  H      -4.401420     -0.290014      3.281260
  H      -5.010741     -1.760728      0.789661
  H      -5.125852     -2.387594      2.432764
  H      -3.239477     -3.252913     -0.432851
  H      -3.183976     -1.507728     -0.297679
  H      -1.088136     -2.443111     -1.286115
  H      -0.730390     -3.270456      0.219380
  H       0.463358     -1.320158      0.621269
  H      -0.575058     -0.319391     -0.397417
  H      -2.095344      0.136163      1.311959
  H      -0.639970     -0.052178      2.276322
  H      -1.218146     -2.486955      2.640143
  H      -2.379954     -1.371520      3.351850
  H     -10.711382     -0.493464     10.625096
  H     -10.137361     -1.645800     11.851040
  H     -11.870379     -1.532336     11.481401
  H     -11.463019     -2.430390      9.167626
  H     -10.883423     -3.573646     10.389281
  H      -8.542135     -2.704544     10.092610
  H      -9.124085     -1.576763      8.847388
  H      -9.014177     -5.227188      6.742167
  H      -6.911952     -6.182080      5.946724
  H      -6.133760     -4.619721      6.291987
  H      -8.434397     -6.401674      3.821738
  H      -9.329876     -5.097591      4.568427
  H      -9.707098     -5.287226      2.040710
  H      -8.025016     -4.799743      1.823680
  H      -8.862385     -2.639683      1.820165
  H     -10.379415     -3.108881      2.585770
  H      -9.468295     -2.923522      4.803146
  H      -8.795929     -1.544143      3.945146
  H      -7.006297     -2.637853      5.217687
  H      -6.709126     -2.787655      3.489835
  H      -2.258666      4.171851      6.006384
  H      -0.830394      3.663362      5.082135
  H      -0.843134      3.511386      6.851819
  H      -2.694652      1.787180      6.685046
  H      -2.683467      1.939896      4.925591
  H      -0.316158      0.981453      6.646944
  H      -0.302261      1.121904      4.871608
  H      -2.447831     -2.401316      5.237155
  H       0.076781     -3.778985      5.933946
  H      -0.703010     -4.104487      4.382394
  H      -2.763718     -3.800405      7.505715
  H      -2.690424     -5.513615      7.907486
  H      -0.512346     -3.396855      8.279981
  H      -1.268023     -4.422574      9.494305
  H       0.611100     -5.782356      9.260996
  H       1.095655     -4.978919      7.770030
  H      -1.041524     -7.171079      7.973675
  H       0.596039     -7.381467      7.351645
  H      -1.100698     -7.071686      5.519836
  H       0.206443     -5.911538      5.475040
  N      -4.442330     -2.716164      4.739680
  N      -4.638086     -1.686087      5.222903
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.472053247582
  N      -3.232103     -3.857911      2.212741
  C      -2.688216     -4.935044      1.371383
  C      -2.492660     -6.211533      2.169587
  N      -3.665043     -6.460567      3.034556
  C      -4.892804     -6.799636      2.288964
  C      -6.098183     -6.487241      3.151789
  N      -5.988283     -5.133264      3.717240
  Mo     -4.097641     -4.446766      3.914682
  N      -2.933994     -5.305619      5.308548
  C      -3.498652     -6.653175      5.476705
  C      -3.376673     -7.412535      4.146484
  H      -4.561016     -6.598045      5.768649
  H      -3.000678     -7.214901      6.283351
  H      -4.072602     -8.263922      4.104426
  H      -2.359155     -7.805859      4.013898
  H      -6.982866     -6.593812      2.503552
  H      -6.203171     -7.255863      3.946415
  H      -4.921091     -6.169663      1.389179
  H      -4.890891     -7.858171      1.971594
  H      -1.700622     -4.667429      0.962915
  H      -3.336205     -5.132373      0.494225
  H      -1.634458     -6.085937      2.843834
  H      -2.292100     -7.069252      1.499501
  C      -1.841702      3.388285      2.086104
  C      -2.876337      3.290959      0.965286
  C      -4.294867      3.032201      1.452684
  O      -4.400690      1.795280      2.201039
  C      -4.520374      0.657228      1.442466
  O      -4.596858      0.642667      0.216052
  N      -4.542842     -0.431775      2.250488
  C      -4.519194     -1.788420      1.754720
  C      -3.112688     -2.473094      1.624982
  C      -2.724496     -2.428974      0.114313
  C      -1.219771     -2.372720     -0.166613
  C      -0.591864     -1.081657      0.395644
  C      -1.346871     -0.576620      1.639807
  C      -2.005820     -1.722751      2.411419
  C     -10.836424     -1.543307     11.083222
  C     -10.694151     -2.599378      9.986489
  C      -9.313549     -2.566193      9.359681
  O      -9.256753     -3.610160      8.360344
  C      -8.060782     -3.715149      7.698126
  O      -7.084468     -3.009905      7.916082
  N      -8.140061     -4.719921      6.781880
  C      -7.053412     -5.082335      5.896440
  C      -7.228328     -4.657190      4.412579
  C      -8.518514     -5.293195      3.846971
  C      -8.891925     -4.694687      2.490223
  C      -9.282291     -3.204412      2.643850
  C      -8.785732     -2.630781      3.978733
  C      -7.369888     -3.110665      4.298788
  C      -1.450655      3.413036      5.937509
  C      -2.042497      2.011149      5.809692
  C      -0.948729      0.960762      5.750323
  O      -1.586683     -0.330357      5.641863
  C      -0.758951     -1.417272      5.741474
  O       0.448350     -1.360336      5.945453
  N      -1.504373     -2.547970      5.589033
  C      -0.908621     -3.849013      5.448598
  C      -1.700180     -5.014204      6.080598
  C      -2.107375     -4.673603      7.529527
  C      -0.916112     -4.396314      8.457975
  C       0.234011     -5.419974      8.281743
  C      -0.215997     -6.633881      7.467599
  C      -0.691654     -6.217673      6.071271
  H      -2.092688      4.196555      2.792386
  H      -0.839471      3.592585      1.685322
  H      -1.785012      2.448641      2.654141
  H      -2.599830      2.496824      0.252246
  H      -2.904228      4.232936      0.391283
  H      -4.999147      2.998158      0.610562
  H      -4.613822      3.806034      2.165609
  H      -4.429455     -0.280261      3.249044
  H      -5.014104     -1.790748      0.774548
  H      -5.132261     -2.393812      2.428248
  H      -3.207711     -3.253815     -0.428853
  H      -3.169835     -1.508529     -0.295826
  H      -1.047549     -2.437889     -1.251565
  H      -0.705948     -3.243637      0.269021
  H       0.464382     -1.270050      0.644315
  H      -0.596444     -0.294776     -0.374792
  H      -2.107233      0.155643      1.335591
  H      -0.660608     -0.035344      2.308515
  H      -1.233036     -2.466579      2.664942
  H      -2.409334     -1.356448      3.360844
  H     -10.675496     -0.529436     10.686098
  H     -10.105678     -1.706639     11.890577
  H     -11.839654     -1.572777     11.530017
  H     -11.450518     -2.437955      9.201335
  H     -10.873030     -3.604138     10.402396
  H      -8.527070     -2.740757     10.110831
  H      -9.108933     -1.596055      8.880330
  H      -9.013606     -5.232778      6.743930
  H      -6.915064     -6.176267      5.934762
  H      -6.138596     -4.612292      6.283328
  H      -8.439339     -6.387836      3.808476
  H      -9.332870     -5.084185      4.557981
  H      -9.711141     -5.267400      2.030215
  H      -8.027281     -4.785726      1.813083
  H      -8.851372     -2.622051      1.815308
  H     -10.373662     -3.086128      2.571985
  H      -9.469808     -2.912767      4.794816
  H      -8.794684     -1.530774      3.943120
  H      -7.009790     -2.629846      5.216512
  H      -6.708046     -2.775172      3.489707
  H      -2.242540      4.172610      5.976867
  H      -0.798965      3.650642      5.082568
  H      -0.846927      3.508262      6.851991
  H      -2.701198      1.794763      6.665748
  H      -2.667244      1.941230      4.904176
  H      -0.318068      0.984938      6.652583
  H      -0.292810      1.113630      4.877746
  H      -2.445823     -2.397550      5.242078
  H       0.070889     -3.789876      5.939294
  H      -0.716488     -4.108428      4.388145
  H      -2.786996     -3.809841      7.506688
  H      -2.695898     -5.519819      7.916875
  H      -0.540036     -3.379265      8.277003
  H      -1.280745     -4.411540      9.495225
  H       0.617643     -5.740610      9.262374
  H       1.083397     -4.945371      7.761018
  H      -1.027051     -7.157663      8.001626
  H       0.607465     -7.357503      7.368809
  H      -1.119360     -7.087425      5.557647
  H       0.186621     -5.929280      5.471172
  N      -4.438886     -2.714131      4.736051
  N      -4.627766     -1.685235      5.219476
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.472276593765
  N      -3.229484     -3.859996      2.205226
  C      -2.703778     -4.937344      1.352017
  C      -2.500465     -6.215074      2.145664
  N      -3.664720     -6.464549      3.021228
  C      -4.896061     -6.805996      2.283066
  C      -6.098121     -6.493360      3.148339
  N      -5.989820     -5.137412      3.709025
  Mo     -4.097544     -4.451372      3.904038
  N      -2.935343     -5.308546      5.299164
  C      -3.499924     -6.656089      5.463123
  C      -3.368365     -7.413798      4.133114
  H      -4.563831     -6.603290      5.749124
  H      -3.005252     -7.216311      6.272943
  H      -4.053121     -8.274265      4.088862
  H      -2.345283     -7.793214      4.003017
  H      -6.983105     -6.604204      2.502713
  H      -6.199403     -7.261574      3.944064
  H      -4.928381     -6.178212      1.382405
  H      -4.894400     -7.865281      1.967993
  H      -1.723268     -4.674716      0.927124
  H      -3.366527     -5.130128      0.486251
  H      -1.635486     -6.088458      2.811000
  H      -2.306037     -7.072677      1.473801
  C      -1.867044      3.357686      2.113991
  C      -2.858922      3.259881      0.955987
  C      -4.297607      3.016044      1.392496
  O      -4.437085      1.786936      2.148886
  C      -4.550783      0.643353      1.399474
  O      -4.615547      0.622859      0.175008
  N      -4.584418     -0.442144      2.218027
  C      -4.535888     -1.805065      1.736026
  C      -3.118254     -2.472121      1.624209
  C      -2.707054     -2.419313      0.120681
  C      -1.198324     -2.352100     -0.132926
  C      -0.596405     -1.050588      0.430729
  C      -1.362009     -0.560077      1.674203
  C      -2.030366     -1.711490      2.430305
  C     -10.782763     -1.524860     11.094606
  C     -10.661167     -2.582319      9.996614
  C      -9.285646     -2.561000      9.358960
  O      -9.244793     -3.603766      8.356810
  C      -8.053878     -3.714776      7.686860
  O      -7.077332     -3.006615      7.891414
  N      -8.138597     -4.725391      6.777442
  C      -7.054147     -5.087637      5.888619
  C      -7.230023     -4.660812      4.405941
  C      -8.522694     -5.293258      3.842810
  C      -8.895395     -4.695760      2.485734
  C      -9.280145     -3.203629      2.637855
  C      -8.784182     -2.631628      3.973379
  C      -7.369374     -3.114039      4.294458
  C      -1.446249      3.409456      5.960989
  C      -2.037308      2.003983      5.839170
  C      -0.944699      0.952094      5.784653
  O      -1.583818     -0.334842      5.657504
  C      -0.760169     -1.420919      5.756505
  O       0.444612     -1.365449      5.974617
  N      -1.506015     -2.548999      5.591526
  C      -0.912145     -3.851152      5.447133
  C      -1.706367     -5.016724      6.077733
  C      -2.119098     -4.674084      7.524436
  C      -0.929686     -4.380419      8.450489
  C       0.231008     -5.392555      8.274954
  C      -0.214054     -6.618340      7.476643
  C      -0.700358     -6.223084      6.077496
  H      -2.119966      4.189305      2.787953
  H      -0.845609      3.522400      1.744711
  H      -1.857687      2.432683      2.708825
  H      -2.562278      2.457868      0.262352
  H      -2.855413      4.195443      0.372943
  H      -4.970801      2.977627      0.523549
  H      -4.638774      3.800196      2.085628
  H      -4.477634     -0.275864      3.215543
  H      -5.022106     -1.826646      0.750943
  H      -5.146298     -2.406114      2.415402
  H      -3.176385     -3.244230     -0.433528
  H      -3.152260     -1.500591     -0.291626
  H      -1.002245     -2.423369     -1.213683
  H      -0.683281     -3.213335      0.319665
  H       0.463876     -1.216372      0.675045
  H      -0.619070     -0.265527     -0.340278
  H      -2.117644      0.177379      1.371643
  H      -0.682290     -0.025521      2.355725
  H      -1.260847     -2.452000      2.699931
  H      -2.452056     -1.343419      3.372029
  H     -10.614360     -0.512696     10.696083
  H     -10.045908     -1.696433     11.894609
  H     -11.782009     -1.543578     11.550359
  H     -11.422676     -2.412907      9.218232
  H     -10.846637     -3.584824     10.414769
  H      -8.494790     -2.744566     10.103844
  H      -9.076290     -1.591167      8.880467
  H      -9.013112     -5.237449      6.745989
  H      -6.915533     -6.181162      5.928505
  H      -6.142498     -4.611778      6.274465
  H      -8.447852     -6.388456      3.807170
  H      -9.335290     -5.079080      4.554405
  H      -9.717326     -5.266023      2.028136
  H      -8.031889     -4.791164      1.807678
  H      -8.844937     -2.623068      1.810144
  H     -10.371067     -3.080642      2.563866
  H      -9.469015     -2.913268      4.788924
  H      -8.791893     -1.531555      3.938310
  H      -7.009732     -2.634988      5.213342
  H      -6.705980     -2.778860      3.486801
  H      -2.236629      4.172251      5.982664
  H      -0.786876      3.639371      5.111411
  H      -0.851485      3.512299      6.881830
  H      -2.694055      1.791151      6.696452
  H      -2.662833      1.929643      4.935187
  H      -0.326158      0.968367      6.695803
  H      -0.274840      1.110103      4.921092
  H      -2.444124     -2.393532      5.236387
  H       0.068143     -3.793940      5.936565
  H      -0.722737     -4.106740      4.385049
  H      -2.806957     -3.817146      7.497598
  H      -2.699555     -5.524990      7.915278
  H      -0.565452     -3.359332      8.266982
  H      -1.292208     -4.397651      9.488911
  H       0.624665     -5.699032      9.255029
  H       1.071309     -4.916340      7.743620
  H      -1.019869     -7.140485      8.020435
  H       0.613187     -7.339259      7.383529
  H      -1.135840     -7.101792      5.586199
  H       0.171451     -5.948236      5.460466
  N      -4.439902     -2.719096      4.723889
  N      -4.628752     -1.687126      5.205232
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.472471593981
  N      -3.227185     -3.863596      2.195728
  C      -2.722377     -4.939546      1.327556
  C      -2.508541     -6.218905      2.115304
  N      -3.662618     -6.470224      3.003971
  C      -4.899792     -6.814229      2.276178
  C      -6.096296     -6.502279      3.149823
  N      -5.987252     -5.144912      3.705813
  Mo     -4.092895     -4.458788      3.894185
  N      -2.929749     -5.317088      5.285837
  C      -3.491935     -6.665223      5.445458
  C      -3.354651     -7.418358      4.113970
  H      -4.556274     -6.616150      5.728676
  H      -2.997389     -7.224221      6.256219
  H      -4.028752     -8.287277      4.067605
  H      -2.326421     -7.784048      3.982147
  H      -6.986492     -6.617228      2.511152
  H      -6.190041     -7.269894      3.947638
  H      -4.940434     -6.188019      1.374458
  H      -4.898257     -7.873998      1.962263
  H      -1.749988     -4.681342      0.881523
  H      -3.403950     -5.126321      0.475055
  H      -1.635330     -6.093007      2.770217
  H      -2.321929     -7.075008      1.439424
  C      -1.896872      3.347394      2.136796
  C      -2.862184      3.247963      0.958634
  C      -4.309204      3.004010      1.365996
  O      -4.461475      1.776432      2.122577
  C      -4.560849      0.628922      1.375318
  O      -4.606915      0.603263      0.149831
  N      -4.607923     -0.452638      2.199549
  C      -4.547053     -1.818978      1.726175
  C      -3.122815     -2.472488      1.623538
  C      -2.699008     -2.410054      0.125148
  C      -1.187861     -2.342331     -0.109148
  C      -0.600744     -1.034521      0.455145
  C      -1.377173     -0.551348      1.696166
  C      -2.051665     -1.702993      2.444132
  C     -10.744636     -1.473087     11.077140
  C     -10.637208     -2.537200      9.983228
  C      -9.255577     -2.551162      9.356789
  O      -9.230631     -3.591551      8.350948
  C      -8.037556     -3.720058      7.685667
  O      -7.052633     -3.023501      7.893224
  N      -8.129076     -4.732103      6.778991
  C      -7.047628     -5.097105      5.886492
  C      -7.226878     -4.669217      4.405072
  C      -8.519947     -5.302003      3.843365
  C      -8.894196     -4.704682      2.486666
  C      -9.280140     -3.213033      2.639934
  C      -8.782898     -2.641105      3.975302
  C      -7.367492     -3.122751      4.294884
  C      -1.446421      3.401925      6.003944
  C      -2.036247      1.998244      5.865818
  C      -0.942647      0.948123      5.806412
  O      -1.579644     -0.339104      5.665502
  C      -0.757771     -1.427387      5.764628
  O       0.447199     -1.374519      5.990825
  N      -1.503615     -2.553908      5.590989
  C      -0.911069     -3.856478      5.439540
  C      -1.706451     -5.021891      6.070769
  C      -2.128530     -4.676017      7.514525
  C      -0.944293     -4.366935      8.442259
  C       0.222553     -5.372379      8.277729
  C      -0.213650     -6.606231      7.486733
  C      -0.699789     -6.226728      6.082419
  H      -2.160013      4.182722      2.802920
  H      -0.864085      3.506679      1.789295
  H      -1.908013      2.424628      2.731413
  H      -2.551581      2.444518      0.274226
  H      -2.842713      4.181993      0.374928
  H      -4.965440      2.963244      0.484509
  H      -4.663581      3.790506      2.049973
  H      -4.510257     -0.279399      3.197774
  H      -5.029104     -1.851221      0.739381
  H      -5.155831     -2.419268      2.407974
  H      -3.164755     -3.229956     -0.439886
  H      -3.138889     -1.487523     -0.284538
  H      -0.974619     -2.419372     -1.186589
  H      -0.676858     -3.198927      0.357523
  H       0.461905     -1.186535      0.700710
  H      -0.630596     -0.251776     -0.319134
  H      -2.131488      0.185226      1.392380
  H      -0.704729     -0.018371      2.385662
  H      -1.285747     -2.439449      2.729838
  H      -2.488343     -1.329323      3.378447
  H     -10.549214     -0.467786     10.675394
  H     -10.018576     -1.659118     11.882954
  H     -11.747929     -1.464415     11.525856
  H     -11.387072     -2.351419      9.197958
  H     -10.850669     -3.532803     10.404108
  H      -8.476448     -2.757423     10.107345
  H      -9.018117     -1.586022      8.883277
  H      -9.008121     -5.235942      6.746468
  H      -6.909841     -6.190523      5.928833
  H      -6.137519     -4.616342      6.269017
  H      -8.445460     -6.397133      3.808305
  H      -9.331855     -5.087298      4.555511
  H      -9.716140     -5.275284      2.029364
  H      -8.031330     -4.799121      1.807786
  H      -8.846787     -2.631656      1.811689
  H     -10.371450     -3.091056      2.567884
  H      -9.466537     -2.923009      4.791926
  H      -8.791420     -1.541037      3.940456
  H      -7.007041     -2.643779      5.213787
  H      -6.705277     -2.787314      3.486365
  H      -2.238605      4.163223      6.017854
  H      -0.774658      3.636619      5.164890
  H      -0.863881      3.501474      6.933090
  H      -2.699343      1.778441      6.717775
  H      -2.656946      1.930076      4.957534
  H      -0.326859      0.957164      6.718525
  H      -0.272054      1.115089      4.947039
  H      -2.440098     -2.398785      5.233014
  H       0.072198     -3.801568      5.923963
  H      -0.729053     -4.106544      4.373988
  H      -2.822597     -3.825202      7.480639
  H      -2.703939     -5.530193      7.908047
  H      -0.586030     -3.343605      8.253263
  H      -1.309321     -4.379262      9.480764
  H       0.614119     -5.669548      9.261481
  H       1.061683     -4.895898      7.745981
  H      -1.018757     -7.128420      8.032437
  H       0.617044     -7.324123      7.402598
  H      -1.134913     -7.112031      5.603976
  H       0.169639     -5.958659      5.458213
  N      -4.434864     -2.728082      4.714599
  N      -4.623045     -1.695004      5.193617
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.472660452826
  N      -3.220275     -3.867073      2.186129
  C      -2.736560     -4.943162      1.305357
  C      -2.514926     -6.224437      2.088238
  N      -3.660106     -6.476733      2.989120
  C      -4.902004     -6.826486      2.271840
  C      -6.093263     -6.513309      3.151908
  N      -5.983540     -5.153016      3.699756
  Mo     -4.086978     -4.464479      3.883135
  N      -2.926143     -5.324037      5.273781
  C      -3.488377     -6.673115      5.430303
  C      -3.341664     -7.423083      4.098908
  H      -4.554665     -6.625855      5.706945
  H      -2.998110     -7.230247      6.244625
  H      -4.004829     -8.300446      4.049253
  H      -2.308588     -7.774931      3.967779
  H      -6.987685     -6.633625      2.520559
  H      -6.181045     -7.278005      3.953104
  H      -4.951042     -6.204995      1.367368
  H      -4.899422     -7.887488      1.962257
  H      -1.772017     -4.689824      0.839108
  H      -3.435703     -5.123709      0.466132
  H      -1.634304     -6.101044      2.733762
  H      -2.337004     -7.079103      1.408213
  C      -1.942688      3.345356      2.164023
  C      -2.877260      3.231000      0.962394
  C      -4.331235      2.984850      1.340370
  O      -4.493745      1.759665      2.097546
  C      -4.575257      0.610318      1.351291
  O      -4.602536      0.580428      0.124726
  N      -4.633355     -0.465840      2.179504
  C      -4.557829     -1.834600      1.713964
  C      -3.125708     -2.474196      1.619605
  C      -2.690328     -2.404824      0.125979
  C      -1.175609     -2.337460     -0.087102
  C      -0.604488     -1.020886      0.472418
  C      -1.394433     -0.541810      1.708177
  C      -2.071702     -1.693404      2.451712
  C     -10.684217     -1.427783     11.065916
  C     -10.592919     -2.498756      9.978890
  C      -9.216072     -2.520608      9.346347
  O      -9.209105     -3.559251      8.338659
  C      -8.019336     -3.702547      7.671433
  O      -7.025630     -3.018092      7.877561
  N      -8.120291     -4.721581      6.774008
  C      -7.041783     -5.097378      5.881773
  C      -7.223264     -4.674963      4.399494
  C      -8.517699     -5.307843      3.840855
  C      -8.890769     -4.714746      2.481712
  C      -9.277432     -3.222278      2.629809
  C      -8.777960     -2.645736      3.962402
  C      -7.362529     -3.128879      4.283011
  C      -1.452510      3.396278      6.050255
  C      -2.036159      1.990517      5.910731
  C      -0.942056      0.942036      5.848615
  O      -1.576578     -0.343433      5.685050
  C      -0.759004     -1.433248      5.780766
  O       0.444800     -1.383554      6.014690
  N      -1.504350     -2.557568      5.597568
  C      -0.912555     -3.859979      5.435697
  C      -1.707646     -5.025645      6.065310
  C      -2.137992     -4.674630      7.505244
  C      -0.958232     -4.361112      8.437747
  C       0.206732     -5.371777      8.292930
  C      -0.219780     -6.605646      7.493673
  C      -0.697928     -6.227318      6.084922
  H      -2.220035      4.191621      2.811450
  H      -0.900584      3.494574      1.840002
  H      -1.974756      2.431964      2.771510
  H      -2.547404      2.420550      0.294713
  H      -2.844988      4.159159      0.368239
  H      -4.969968      2.941468      0.446639
  H      -4.700448      3.771065      2.016154
  H      -4.542063     -0.289290      3.177311
  H      -5.036458     -1.876406      0.725667
  H      -5.165763     -2.437102      2.396816
  H      -3.151849     -3.220862     -0.448425
  H      -3.125103     -1.479263     -0.283700
  H      -0.942563     -2.426003     -1.160327
  H      -0.671229     -3.187082      0.400233
  H       0.460056     -1.157529      0.723361
  H      -0.640114     -0.243537     -0.308421
  H      -2.151041      0.189360      1.399828
  H      -0.730724     -0.006532      2.404266
  H      -1.307767     -2.424067      2.753806
  H      -2.521645     -1.313096      3.378237
  H     -10.492891     -0.423887     10.655807
  H      -9.946869     -1.608111     11.864146
  H     -11.681492     -1.417621     11.524528
  H     -11.347347     -2.312523      9.197084
  H     -10.810828     -3.491005     10.404997
  H      -8.433044     -2.735719     10.091450
  H      -8.974238     -1.555346      8.873594
  H      -9.003530     -5.218743      6.744018
  H      -6.906671     -6.190457      5.931718
  H      -6.131894     -4.612925      6.258991
  H      -8.445780     -6.403453      3.810684
  H      -9.330120     -5.088343      4.551363
  H      -9.712351     -5.286209      2.025081
  H      -8.026820     -4.811609      1.803824
  H      -8.845944     -2.643551      1.798005
  H     -10.369804     -3.100521      2.559960
  H      -9.461977     -2.922081      4.781160
  H      -8.784453     -1.545776      3.922379
  H      -6.999700     -2.646047      5.198789
  H      -6.701115     -2.798564      3.471134
  H      -2.247320      4.155353      6.054846
  H      -0.774740      3.631427      5.215568
  H      -0.879642      3.500266      6.984887
  H      -2.697899      1.765580      6.762069
  H      -2.655837      1.921573      5.002840
  H      -0.334527      0.937045      6.765994
  H      -0.264617      1.120699      4.996754
  H      -2.438757     -2.403427      5.234592
  H       0.074365     -3.808023      5.911761
  H      -0.740094     -4.102000      4.367216
  H      -2.830257     -3.822419      7.462172
  H      -2.715888     -5.526986      7.899380
  H      -0.595840     -3.340563      8.241086
  H      -1.329068     -4.358723      9.474025
  H       0.580397     -5.672266      9.283838
  H       1.057815     -4.896064      7.776657
  H      -1.027912     -7.132608      8.030700
  H       0.613768     -7.320859      7.416098
  H      -1.126848     -7.115242      5.604473
  H       0.173831     -5.955472      5.465392
  N      -4.431119     -2.733803      4.703194
  N      -4.620794     -1.698656      5.177355
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.472837712760
  N      -3.229654     -3.875807      2.170385
  C      -2.780330     -4.948892      1.267654
  C      -2.539999     -6.233379      2.040169
  N      -3.665826     -6.491856      2.964723
  C      -4.918305     -6.850793      2.271721
  C      -6.095435     -6.539374      3.171352
  N      -5.983074     -5.175740      3.711676
  Mo     -4.083444     -4.481252      3.869638
  N      -2.908575     -5.339354      5.243919
  C      -3.466606     -6.691146      5.403210
  C      -3.321298     -7.436293      4.069761
  H      -4.532460     -6.647176      5.683410
  H      -2.971626     -7.246209      6.216019
  H      -3.970802     -8.324180      4.022484
  H      -2.283677     -7.769980      3.927706
  H      -6.999855     -6.665753      2.556142
  H      -6.168083     -7.301934      3.976442
  H      -4.988673     -6.233927      1.365603
  H      -4.914081     -7.912781      1.965425
  H      -1.829888     -4.699023      0.770933
  H      -3.507581     -5.120405      0.450104
  H      -1.646406     -6.111892      2.668101
  H      -2.375640     -7.084071      1.351724
  C      -1.993155      3.341274      2.179530
  C      -2.913786      3.235132      0.968064
  C      -4.369744      2.978769      1.330935
  O      -4.529600      1.750486      2.082594
  C      -4.587912      0.601235      1.332892
  O      -4.597619      0.570681      0.105824
  N      -4.648979     -0.473015      2.160976
  C      -4.566676     -1.843350      1.704618
  C      -3.128566     -2.473961      1.628637
  C      -2.663419     -2.380470      0.147073
  C      -1.142824     -2.324931     -0.028203
  C      -0.580280     -1.014748      0.554139
  C      -1.398249     -0.544611      1.776466
  C      -2.096449     -1.700353      2.494923
  C     -10.697122     -1.329168     10.991459
  C     -10.596767     -2.424906      9.931330
  C      -9.212825     -2.468187      9.314074
  O      -9.205280     -3.522554      8.321602
  C      -8.005007     -3.695757      7.678253
  O      -7.006671     -3.018501      7.888189
  N      -8.106647     -4.725359      6.793326
  C      -7.030684     -5.109210      5.900551
  C      -7.219803     -4.695586      4.417347
  C      -8.517155     -5.330070      3.868736
  C      -8.895135     -4.742514      2.509083
  C      -9.286863     -3.251248      2.655668
  C      -8.778195     -2.668900      3.982519
  C      -7.360698     -3.150407      4.294551
  C      -1.436975      3.389973      6.106532
  C      -2.017255      1.985652      5.954452
  C      -0.923876      0.937548      5.877914
  O      -1.560785     -0.344257      5.691045
  C      -0.748888     -1.440580      5.777101
  O       0.454765     -1.398784      6.018908
  N      -1.493401     -2.560680      5.571907
  C      -0.902294     -3.863672      5.406481
  C      -1.692548     -5.032935      6.035647
  C      -2.125769     -4.682940      7.475004
  C      -0.947952     -4.353975      8.402405
  C       0.227273     -5.352505      8.250481
  C      -0.194423     -6.597303      7.465576
  C      -0.679240     -6.233338      6.056029
  H      -2.284413      4.175577      2.837013
  H      -0.949787      3.504207      1.869086
  H      -2.028110      2.418658      2.771895
  H      -2.575408      2.431577      0.296545
  H      -2.875535      4.168837      0.382517
  H      -5.001508      2.935629      0.432107
  H      -4.749179      3.759890      2.007856
  H      -4.572236     -0.293899      3.159860
  H      -5.040458     -1.897144      0.714071
  H      -5.177225     -2.445223      2.386579
  H      -3.121149     -3.179425     -0.453844
  H      -3.080251     -1.442343     -0.253395
  H      -0.881316     -2.411008     -1.095542
  H      -0.660790     -3.180341      0.471009
  H       0.477188     -1.155062      0.830630
  H      -0.595056     -0.232563     -0.221810
  H      -2.148402      0.188607      1.458100
  H      -0.749165     -0.018004      2.492690
  H      -1.343905     -2.435366      2.814260
  H      -2.567606     -1.322091      3.412118
  H     -10.501887     -0.337471     10.558325
  H      -9.966872     -1.489709     11.799189
  H     -11.698679     -1.305239     11.441146
  H     -11.341316     -2.252764      9.137446
  H     -10.824793     -3.405409     10.376211
  H      -8.437700     -2.678170     10.069416
  H      -8.959987     -1.512549      8.828433
  H      -8.998718     -5.205143      6.748828
  H      -6.893656     -6.201448      5.958714
  H      -6.120886     -4.619654      6.269633
  H      -8.447904     -6.425958      3.844054
  H      -9.327276     -5.105399      4.580023
  H      -9.715470     -5.317159      2.055126
  H      -8.032369     -4.838211      1.829665
  H      -8.865693     -2.673559      1.818034
  H     -10.380274     -3.134324      2.595659
  H      -9.456569     -2.940717      4.806877
  H      -8.784806     -1.569215      3.938236
  H      -6.989360     -2.662151      5.204079
  H      -6.707896     -2.824831      3.474150
  H      -2.236023      4.144471      6.118523
  H      -0.759676      3.634871      5.273628
  H      -0.865492      3.489741      7.042110
  H      -2.679486      1.750519      6.803638
  H      -2.637116      1.923799      5.044914
  H      -0.316034      0.912571      6.794083
  H      -0.248743      1.130895      5.029018
  H      -2.428455     -2.408189      5.210612
  H       0.087195     -3.811444      5.876215
  H      -0.735053     -4.101189      4.336642
  H      -2.826166     -3.837253      7.430363
  H      -2.692403     -5.539963      7.872568
  H      -0.599622     -3.329978      8.204307
  H      -1.314630     -4.350894      9.440646
  H       0.618906     -5.640635      9.237318
  H       1.065089     -4.870476      7.719437
  H      -0.998754     -7.123933      8.007806
  H       0.643103     -7.309654      7.393217
  H      -1.106126     -7.127451      5.584190
  H       0.188902     -5.962873      5.431002
  N      -4.421521     -2.753520      4.693973
  N      -4.611662     -1.715393      5.162090
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.473548266157
  N      -3.218189     -3.901882      2.145869
  C      -2.778271     -4.977344      1.242309
  C      -2.536691     -6.261042      2.016481
  N      -3.655395     -6.513901      2.952147
  C      -4.916574     -6.872227      2.275169
  C      -6.083070     -6.552668      3.186666
  N      -5.960484     -5.186038      3.717962
  Mo     -4.057447     -4.499801      3.854538
  N      -2.877902     -5.355981      5.227719
  C      -3.436345     -6.708127      5.388820
  C      -3.302211     -7.455881      4.055779
  H      -4.500295     -6.661532      5.675437
  H      -2.938164     -7.264882      6.198440
  H      -3.954836     -8.341709      4.016743
  H      -2.267253     -7.793450      3.905332
  H      -6.993863     -6.678297      2.581029
  H      -6.150304     -7.309829      3.997258
  H      -4.995431     -6.258837      1.367416
  H      -4.918990     -7.935535      1.973585
  H      -1.830199     -4.730092      0.739682
  H      -3.511751     -5.149799      0.430124
  H      -1.637528     -6.141448      2.636458
  H      -2.381288     -7.113975      1.328670
  C      -2.175053      3.349085      2.315342
  C      -3.081509      3.254181      1.091082
  C      -4.531268      2.935329      1.429246
  O      -4.658655      1.680143      2.140963
  C      -4.670494      0.553984      1.355826
  O      -4.662097      0.560765      0.128566
  N      -4.703257     -0.546019      2.149158
  C      -4.577826     -1.900380      1.657876
  C      -3.126325     -2.500107      1.602523
  C      -2.641664     -2.398731      0.128249
  C      -1.120197     -2.317086     -0.024426
  C      -0.586532     -0.999581      0.569171
  C      -1.433762     -0.540103      1.773779
  C      -2.119943     -1.710156      2.482590
  C     -10.721996     -1.167333     10.880645
  C     -10.605083     -2.292874      9.853693
  C      -9.213263     -2.353302      9.254282
  O      -9.192389     -3.433884      8.290733
  C      -7.984525     -3.623463      7.667688
  O      -6.988037     -2.944415      7.877901
  N      -8.080432     -4.666266      6.797209
  C      -7.001980     -5.068653      5.914698
  C      -7.191027     -4.686615      4.421406
  C      -8.493650     -5.325113      3.889801
  C      -8.874341     -4.761567      2.520744
  C      -9.259031     -3.266437      2.641005
  C      -8.740494     -2.660725      3.953885
  C      -7.324186     -3.143249      4.268189
  C      -1.363859      3.398837      6.075740
  C      -1.950363      1.994363      5.955886
  C      -0.863399      0.936891      5.932374
  O      -1.514383     -0.341720      5.777947
  C      -0.716706     -1.448358      5.874964
  O       0.490548     -1.420989      6.095845
  N      -1.472342     -2.558426      5.657917
  C      -0.887914     -3.855422      5.436365
  C      -1.665348     -5.051474      6.027880
  C      -2.101903     -4.751937      7.477578
  C      -0.928353     -4.443572      8.416885
  C       0.256587     -5.424083      8.230037
  C      -0.153049     -6.646356      7.406877
  C      -0.638303     -6.240494      6.010375
  H      -2.509625      4.141002      3.003307
  H      -1.138936      3.571673      2.023602
  H      -2.172400      2.401644      2.870534
  H      -2.708749      2.488150      0.393729
  H      -3.073102      4.209060      0.539008
  H      -5.150950      2.898813      0.522655
  H      -4.945374      3.679692      2.125254
  H      -4.651805     -0.395581      3.154497
  H      -5.030308     -1.942374      0.656957
  H      -5.186111     -2.536084      2.310757
  H      -3.075063     -3.207241     -0.477540
  H      -3.069479     -1.469165     -0.280061
  H      -0.843007     -2.397610     -1.087154
  H      -0.633396     -3.166215      0.480545
  H       0.464907     -1.128192      0.869395
  H      -0.594901     -0.216306     -0.204492
  H      -2.192480      0.178612      1.438676
  H      -0.806847      0.000548      2.499351
  H      -1.355999     -2.430877      2.810823
  H      -2.611733     -1.344391      3.391853
  H     -10.521535     -0.188632     10.421787
  H     -10.004590     -1.302920     11.703241
  H     -11.730453     -1.131475     11.315593
  H     -11.338789     -2.145065      9.045615
  H     -10.837669     -3.261277     10.322993
  H      -8.447883     -2.540832     10.024033
  H      -8.954241     -1.411967      8.745242
  H      -8.974836     -5.141539      6.750414
  H      -6.867812     -6.160585      5.992725
  H      -6.088415     -4.577971      6.276198
  H      -8.429973     -6.421456      3.885352
  H      -9.299786     -5.083376      4.599819
  H      -9.698784     -5.341249      2.080497
  H      -8.014697     -4.873374      1.840225
  H      -8.840262     -2.706762      1.790162
  H     -10.352028     -3.146649      2.584370
  H      -9.416211     -2.912902      4.786507
  H      -8.741255     -1.562103      3.888523
  H      -6.945459     -2.638904      5.165997
  H      -6.674074     -2.837041      3.438112
  H      -2.158720      4.157148      6.057198
  H      -0.674591      3.616079      5.245169
  H      -0.804299      3.522076      7.015210
  H      -2.631309      1.787896      6.797322
  H      -2.552137      1.908833      5.035379
  H      -0.268148      0.935219      6.857800
  H      -0.175382      1.095844      5.086231
  H      -2.414327     -2.392327      5.323871
  H       0.109429     -3.821025      5.891310
  H      -0.740789     -4.052502      4.356472
  H      -2.810650     -3.912391      7.460597
  H      -2.660345     -5.626414      7.846238
  H      -0.589614     -3.410420      8.254384
  H      -1.296220     -4.480687      9.453956
  H       0.654414     -5.739045      9.205459
  H       1.086889     -4.916437      7.712402
  H      -0.952619     -7.196858      7.931275
  H       0.691159     -7.347852      7.311807
  H      -1.053640     -7.121400      5.505872
  H       0.229531     -5.939976      5.399836
  N      -4.388106     -2.765574      4.667382
  N      -4.575121     -1.723474      5.127825
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.473817107682
  N      -3.226041     -3.906994      2.130506
  C      -2.795060     -4.984363      1.226532
  C      -2.556962     -6.268801      2.000782
  N      -3.668739     -6.513461      2.946635
  C      -4.937517     -6.868973      2.282913
  C      -6.094053     -6.542706      3.203993
  N      -5.962323     -5.174040      3.727494
  Mo     -4.057301     -4.496525      3.846294
  N      -2.873184     -5.348977      5.221394
  C      -3.425866     -6.703861      5.382753
  C      -3.307837     -7.453128      4.048566
  H      -4.486355     -6.659236      5.681915
  H      -2.917831     -7.263260      6.184503
  H      -3.964713     -8.335987      4.020321
  H      -2.276847     -7.796903      3.887862
  H      -7.009947     -6.667860      2.606459
  H      -6.155348     -7.294785      4.019266
  H      -5.021623     -6.256996      1.374706
  H      -4.947523     -7.933185      1.985100
  H      -1.845850     -4.740801      0.724130
  H      -3.530472     -5.155168      0.415577
  H      -1.652027     -6.153386      2.612570
  H      -2.412167     -7.124486      1.314129
  C      -2.095522      3.369305      2.086368
  C      -3.076294      3.257758      0.920170
  C      -4.504648      2.946302      1.346852
  O      -4.599349      1.702206      2.083287
  C      -4.641944      0.567777      1.313709
  O      -4.659580      0.563133      0.087262
  N      -4.664857     -0.526986      2.115338
  C      -4.551099     -1.883791      1.628110
  C      -3.109247     -2.506222      1.589136
  C      -2.609456     -2.415554      0.119727
  C      -1.086518     -2.361127     -0.016809
  C      -0.533218     -1.054415      0.583378
  C      -1.385742     -0.574235      1.773551
  C      -2.094961     -1.734821      2.476263
  C     -10.750504     -1.185699     10.914367
  C     -10.620951     -2.306627      9.883203
  C      -9.229184     -2.348819      9.282492
  O      -9.194091     -3.426253      8.316895
  C      -7.986503     -3.595854      7.691018
  O      -6.996317     -2.912758      7.911765
  N      -8.071717     -4.635730      6.815345
  C      -6.990345     -5.034519      5.934587
  C      -7.184954     -4.664483      4.436851
  C      -8.491960     -5.305685      3.917877
  C      -8.883016     -4.749577      2.548165
  C      -9.265248     -3.253596      2.661969
  C      -8.735498     -2.639588      3.966614
  C      -7.317183     -3.121282      4.273135
  C      -1.493628      3.410193      6.232256
  C      -2.050642      1.992788      6.111116
  C      -0.941034      0.959591      6.056571
  O      -1.574347     -0.326156      5.900069
  C      -0.757517     -1.420665      5.941378
  O       0.450567     -1.383827      6.145352
  N      -1.508855     -2.535695      5.734385
  C      -0.914828     -3.816828      5.453452
  C      -1.658269     -5.045956      6.018444
  C      -2.079710     -4.802065      7.483009
  C      -0.898223     -4.516133      8.420804
  C       0.296471     -5.473144      8.184674
  C      -0.106013     -6.667989      7.321208
  C      -0.612384     -6.215933      5.947225
  H      -2.393165      4.166602      2.783402
  H      -1.081801      3.594429      1.729906
  H      -2.048814      2.428766      2.654138
  H      -2.744772      2.483104      0.210843
  H      -3.106067      4.204601      0.355039
  H      -5.171873      2.897339      0.475874
  H      -4.880317      3.700711      2.051930
  H      -4.605555     -0.372420      3.119657
  H      -4.993932     -1.919878      0.622835
  H      -5.170815     -2.514566      2.274753
  H      -3.047946     -3.221010     -0.485884
  H      -3.018724     -1.481621     -0.296733
  H      -0.801308     -2.446672     -1.075635
  H      -0.622227     -3.220864      0.492218
  H       0.509217     -1.208194      0.899689
  H      -0.513653     -0.270152     -0.188182
  H      -2.127722      0.158684      1.425988
  H      -0.757680     -0.042083      2.504678
  H      -1.340304     -2.466239      2.805525
  H      -2.588601     -1.368306      3.381851
  H     -10.559276     -0.201908     10.459638
  H     -10.033990     -1.316747     11.738650
  H     -11.759957     -1.163430     11.348093
  H     -11.356174     -2.165722      9.075257
  H     -10.841371     -3.280697     10.349417
  H      -8.462512     -2.527029     10.051775
  H      -8.980482     -1.403636      8.775039
  H      -8.962574     -5.117907      6.767646
  H      -6.852739     -6.126525      6.014742
  H      -6.074562     -4.544195      6.294679
  H      -8.428165     -6.402052      3.918818
  H      -9.292227     -5.060138      4.633073
  H      -9.711467     -5.331794      2.117998
  H      -8.028814     -4.865450      1.861739
  H      -8.852534     -2.699713      1.804374
  H     -10.358414     -3.133723      2.612562
  H      -9.404739     -2.886575      4.806270
  H      -8.735622     -1.541335      3.894304
  H      -6.932089     -2.611536      5.165127
  H      -6.672368     -2.820376      3.437072
  H      -2.304125      4.151636      6.246000
  H      -0.833878      3.652718      5.385862
  H      -0.910616      3.533494      7.157328
  H      -2.708502      1.761780      6.962882
  H      -2.668507      1.903004      5.202563
  H      -0.328641      0.961159      6.972171
  H      -0.270090      1.139128      5.198510
  H      -2.465176     -2.369925      5.444446
  H       0.094656     -3.784360      5.881259
  H      -0.799825     -3.975516      4.364053
  H      -2.798688     -3.971532      7.505242
  H      -2.624656     -5.695140      7.826829
  H      -0.571998     -3.473703      8.293196
  H      -1.254561     -4.600048      9.458622
  H       0.708886     -5.818608      9.143537
  H       1.113978     -4.935734      7.677166
  H      -0.890612     -7.248713      7.835267
  H       0.746527     -7.352058      7.188409
  H      -1.020797     -7.081204      5.412331
  H       0.245594     -5.880013      5.342152
  N      -4.386033     -2.755298      4.644526
  N      -4.571882     -1.709762      5.098739
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.474223108221
  N      -3.231522     -3.902482      2.143696
  C      -2.802644     -4.970542      1.227672
  C      -2.567273     -6.262649      1.991419
  N      -3.677929     -6.513609      2.938277
  C      -4.945468     -6.873023      2.273627
  C      -6.103468     -6.556686      3.195984
  N      -5.980191     -5.187440      3.717910
  Mo     -4.078775     -4.504574      3.846272
  N      -2.901899     -5.354070      5.229568
  C      -3.441569     -6.715143      5.378906
  C      -3.313647     -7.453891      4.039238
  H      -4.502219     -6.683830      5.678983
  H      -2.926345     -7.276582      6.174894
  H      -3.960142     -8.344329      4.005417
  H      -2.278620     -7.785937      3.880662
  H      -7.018931     -6.688886      2.599005
  H      -6.157719     -7.308993      4.011120
  H      -5.032147     -6.258097      1.367365
  H      -4.950049     -7.936490      1.973294
  H      -1.852694     -4.725184      0.726600
  H      -3.539088     -5.132797      0.415424
  H      -1.660710     -6.152595      2.601653
  H      -2.424465     -7.114120      1.299319
  C      -2.216024      3.396711      2.266885
  C      -3.079802      3.264580      1.012197
  C      -4.537212      2.935640      1.304338
  O      -4.685885      1.691909      2.032447
  C      -4.654885      0.556952      1.264071
  O      -4.579533      0.552542      0.039412
  N      -4.724661     -0.539251      2.061332
  C      -4.555973     -1.891695      1.577079
  C      -3.105923     -2.493657      1.629804
  C      -2.514124     -2.376342      0.198566
  C      -0.987208     -2.307633      0.172147
  C      -0.495114     -0.996494      0.815229
  C      -1.433234     -0.538553      1.948754
  C      -2.164949     -1.717567      2.591737
  C     -10.691224     -1.149460     10.915962
  C     -10.580048     -2.278113      9.890876
  C      -9.193576     -2.333203      9.281402
  O      -9.174099     -3.411885      8.317861
  C      -7.974812     -3.585619      7.679302
  O      -6.977882     -2.910350      7.892796
  N      -8.069721     -4.631429      6.812073
  C      -6.996220     -5.037567      5.926183
  C      -7.204289     -4.682421      4.426023
  C      -8.507488     -5.340803      3.916412
  C      -8.909735     -4.797174      2.544127
  C      -9.308129     -3.304837      2.649528
  C      -8.777922     -2.675994      3.946954
  C      -7.352861     -3.141217      4.250544
  C      -1.393499      3.419075      6.011062
  C      -1.974337      2.006796      5.954046
  C      -0.884327      0.951891      5.925225
  O      -1.544054     -0.325250      5.818911
  C      -0.744362     -1.430395      5.851293
  O       0.467532     -1.409226      6.029723
  N      -1.521472     -2.539512      5.715094
  C      -0.949833     -3.830361      5.422206
  C      -1.680246     -5.054779      6.013633
  C      -2.075294     -4.805655      7.485301
  C      -0.874294     -4.531426      8.404166
  C       0.307817     -5.498724      8.153824
  C      -0.114560     -6.687294      7.290840
  C      -0.642727     -6.229095      5.925737
  H      -2.590667      4.194496      2.926021
  H      -1.174504      3.634237      2.007050
  H      -2.209507      2.461690      2.845094
  H      -2.671159      2.490998      0.342851
  H      -3.071140      4.207527      0.439749
  H      -5.118153      2.876986      0.374715
  H      -4.986671      3.685749      1.968277
  H      -4.736339     -0.388921      3.068135
  H      -4.925493     -1.922080      0.542693
  H      -5.209148     -2.540168      2.172668
  H      -2.902538     -3.178291     -0.444797
  H      -2.904631     -1.440697     -0.232535
  H      -0.623009     -2.386295     -0.862550
  H      -0.555085     -3.165968      0.713350
  H       0.527610     -1.136594      1.198258
  H      -0.438114     -0.205869      0.050416
  H      -2.162904      0.186837      1.560601
  H      -0.864255     -0.004517      2.725327
  H      -1.418658     -2.438130      2.958885
  H      -2.722533     -1.372315      3.468825
  H     -10.495470     -0.168280     10.453572
  H      -9.968819     -1.281037     11.736296
  H     -11.696418     -1.118315     11.357216
  H     -11.319706     -2.136369      9.086428
  H     -10.805301     -3.248410     10.364744
  H      -8.424203     -2.516484     10.046243
  H      -8.939016     -1.390808      8.770747
  H      -8.962125     -5.111959      6.775432
  H      -6.855323     -6.128668      6.015198
  H      -6.078640     -4.541877      6.274364
  H      -8.432470     -6.436499      3.924565
  H      -9.307469     -5.098491      4.632975
  H      -9.733471     -5.391445      2.120581
  H      -8.056517     -4.907090      1.855250
  H      -8.906157     -2.752078      1.785651
  H     -10.403291     -3.197740      2.605280
  H      -9.440491     -2.924143      4.792275
  H      -8.789534     -1.578264      3.866550
  H      -6.970167     -2.621132      5.137430
  H      -6.714208     -2.839595      3.409779
  H      -2.190874      4.174928      6.007423
  H      -0.743939      3.616860      5.145185
  H      -0.793744      3.568214      6.921705
  H      -2.624517      1.818817      6.821468
  H      -2.604157      1.891659      5.058924
  H      -0.262494      0.974667      6.834519
  H      -0.218237      1.087509      5.054812
  H      -2.487494     -2.364416      5.464385
  H       0.076213     -3.803030      5.808557
  H      -0.884372     -3.993527      4.328939
  H      -2.785318     -3.968154      7.519003
  H      -2.624446     -5.692807      7.840599
  H      -0.538533     -3.491621      8.269221
  H      -1.214827     -4.612547      9.447215
  H       0.725720     -5.851496      9.109045
  H       1.125757     -4.966491      7.639666
  H      -0.892679     -7.266628      7.817378
  H       0.731985     -7.373931      7.140949
  H      -1.068553     -7.090047      5.397916
  H       0.205909     -5.898340      5.304925
  N      -4.430655     -2.765216      4.634856
  N      -4.630338     -1.719350      5.082520
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.474890982328
  N      -3.220154     -3.908164      2.155558
  C      -2.805763     -4.972068      1.227462
  C      -2.564143     -6.268717      1.981327
  N      -3.668765     -6.524134      2.933804
  C      -4.938094     -6.881434      2.272113
  C      -6.093135     -6.570075      3.199680
  N      -5.969385     -5.201973      3.725596
  Mo     -4.066940     -4.520379      3.854102
  N      -2.887629     -5.378011      5.228113
  C      -3.424610     -6.741104      5.372911
  C      -3.299971     -7.470615      4.028401
  H      -4.484172     -6.713859      5.678769
  H      -2.903406     -7.306301      6.162609
  H      -3.944422     -8.362648      3.990594
  H      -2.264520     -7.799094      3.864354
  H      -7.009989     -6.701613      2.605064
  H      -6.144126     -7.325701      4.012070
  H      -5.028837     -6.262529      1.368973
  H      -4.942134     -7.943507      1.966638
  H      -1.861633     -4.727362      0.715752
  H      -3.553039     -5.127728      0.423236
  H      -1.652602     -6.163342      2.585321
  H      -2.428205     -7.115998      1.282785
  C      -2.285763      3.393986      2.306673
  C      -3.127499      3.255894      1.039522
  C      -4.586438      2.917533      1.310469
  O      -4.732028      1.675169      2.041683
  C      -4.688231      0.535321      1.280245
  O      -4.622071      0.521601      0.054612
  N      -4.741819     -0.554685      2.086884
  C      -4.572759     -1.909038      1.610780
  C      -3.114373     -2.495711      1.645887
  C      -2.536672     -2.368498      0.208983
  C      -1.009290     -2.299448      0.171015
  C      -0.516885     -0.986260      0.808940
  C      -1.454932     -0.527488      1.943815
  C      -2.173845     -1.707888      2.599280
  C     -10.673521     -1.003409     10.804794
  C     -10.560604     -2.162725      9.815534
  C      -9.168631     -2.247047      9.220885
  O      -9.149893     -3.354713      8.289842
  C      -7.945883     -3.559815      7.666891
  O      -6.948063     -2.876938      7.854726
  N      -8.049371     -4.617584      6.815473
  C      -6.982312     -5.036748      5.929516
  C      -7.194334     -4.693365      4.428890
  C      -8.498673     -5.354623      3.926668
  C      -8.899993     -4.822550      2.550135
  C      -9.299617     -3.329866      2.643871
  C      -8.767969     -2.690727      3.935299
  C      -7.342960     -3.153867      4.240975
  C      -1.401115      3.409688      6.076045
  C      -1.991713      2.001765      6.031851
  C      -0.909597      0.938932      5.990971
  O      -1.574141     -0.338043      5.900401
  C      -0.769543     -1.441215      5.912874
  O       0.450831     -1.410954      6.029116
  N      -1.538704     -2.556094      5.768473
  C      -0.955621     -3.832799      5.433558
  C      -1.662681     -5.079604      6.006719
  C      -2.047200     -4.862514      7.485846
  C      -0.841009     -4.582794      8.394596
  C       0.355343     -5.524567      8.111613
  C      -0.058635     -6.709250      7.238171
  C      -0.609994     -6.238816      5.886803
  H      -2.678421      4.186538      2.962584
  H      -1.242568      3.642528      2.064173
  H      -2.281335      2.457274      2.880839
  H      -2.704680      2.484204      0.377721
  H      -3.114352      4.198808      0.467350
  H      -5.155194      2.851059      0.372695
  H      -5.050268      3.667735      1.967078
  H      -4.741996     -0.396607      3.092415
  H      -4.956872     -1.948631      0.581781
  H      -5.213371     -2.558378      2.219872
  H      -2.930877     -3.166187     -0.436143
  H      -2.932413     -1.430728     -0.212741
  H      -0.650133     -2.379724     -0.866455
  H      -0.575372     -3.156149      0.712599
  H       0.506873     -1.123039      1.190957
  H      -0.462269     -0.198984      0.040680
  H      -2.192744      0.187551      1.554551
  H      -0.885978      0.016531      2.713498
  H      -1.419728     -2.420641      2.962773
  H      -2.725799     -1.362666      3.480715
  H     -10.466620     -0.039836     10.314905
  H      -9.959612     -1.115225     11.634973
  H     -11.682561     -0.950652     11.235547
  H     -11.292038     -2.039904      9.000638
  H     -10.797328     -3.115318     10.315996
  H      -8.406538     -2.414127      9.998269
  H      -8.902526     -1.322234      8.684995
  H      -8.946124     -5.089757      6.782511
  H      -6.842061     -6.126632      6.028951
  H      -6.063831     -4.539038      6.267759
  H      -8.425542     -6.450206      3.944654
  H      -9.298693     -5.104549      4.640427
  H      -9.722603     -5.420402      2.130687
  H      -8.046115     -4.937344      1.862935
  H      -8.899726     -2.783971      1.775078
  H     -10.394711     -3.223963      2.600946
  H      -9.429395     -2.931560      4.782940
  H      -8.779371     -1.593775      3.846238
  H      -6.959531     -2.626762      5.123219
  H      -6.705111     -2.859372      3.396878
  H      -2.194736      4.169518      6.085067
  H      -0.765354      3.601776      5.198303
  H      -0.784544      3.557989      6.975620
  H      -2.632441      1.821612      6.909133
  H      -2.634018      1.886874      5.144817
  H      -0.274166      0.961771      6.889953
  H      -0.256631      1.068115      5.111555
  H      -2.512921     -2.387054      5.542735
  H       0.075096     -3.800654      5.805900
  H      -0.902265     -3.969101      4.335176
  H      -2.769404     -4.036153      7.541688
  H      -2.577797     -5.763436      7.832702
  H      -0.527089     -3.535519      8.274072
  H      -1.167579     -4.686865      9.440357
  H       0.795225     -5.882509      9.054344
  H       1.154539     -4.969891      7.592338
  H      -0.821274     -7.308256      7.765087
  H       0.797335     -7.380901      7.068516
  H      -1.029654     -7.097829      5.349896
  H       0.226696     -5.885576      5.261885
  N      -4.414217     -2.786214      4.652114
  N      -4.612372     -1.741250      5.102916
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.475327675247
  N      -3.217845     -3.917435      2.157614
  C      -2.814648     -4.983087      1.226796
  C      -2.571259     -6.279380      1.980842
  N      -3.672206     -6.531582      2.937964
  C      -4.941760     -6.893646      2.279075
  C      -6.095493     -6.581680      3.207564
  N      -5.973894     -5.210003      3.725238
  Mo     -4.072746     -4.526444      3.853178
  N      -2.893722     -5.377593      5.231497
  C      -3.421199     -6.744457      5.378842
  C      -3.300261     -7.474791      4.033993
  H      -4.478483     -6.723802      5.693017
  H      -2.889314     -7.307091      6.163642
  H      -3.942937     -8.368322      3.999590
  H      -2.264865     -7.802203      3.867194
  H      -7.013344     -6.719914      2.615976
  H      -6.141315     -7.333016      4.024340
  H      -5.035457     -6.277557      1.374339
  H      -4.943651     -7.956814      1.977004
  H      -1.872670     -4.742856      0.709300
  H      -3.567455     -5.137139      0.427070
  H      -1.656447     -6.174662      2.580139
  H      -2.440503     -7.127893      1.282929
  C      -2.313688      3.364539      2.366166
  C      -3.129399      3.242241      1.081641
  C      -4.594269      2.905167      1.320524
  O      -4.753067      1.659676      2.043586
  C      -4.700137      0.521973      1.279507
  O      -4.627457      0.510503      0.054167
  N      -4.746704     -0.569580      2.084818
  C      -4.574284     -1.922853      1.607307
  C      -3.113651     -2.505124      1.646717
  C      -2.528062     -2.381767      0.212211
  C      -0.999314     -2.339639      0.186549
  C      -0.492651     -1.030391      0.821277
  C      -1.441231     -0.546275      1.936538
  C      -2.177153     -1.712309      2.600518
  C     -10.659244     -0.941189     10.781781
  C     -10.553387     -2.102975      9.794498
  C      -9.160953     -2.201015      9.201072
  O      -9.149392     -3.311220      8.272468
  C      -7.948068     -3.522961      7.645159
  O      -6.943863     -2.849117      7.833903
  N      -8.055085     -4.590146      6.805846
  C      -6.989037     -5.021716      5.925105
  C      -7.200221     -4.695331      4.421158
  C      -8.502808     -5.364771      3.926485
  C      -8.906076     -4.847632      2.544926
  C      -9.310761     -3.355674      2.623713
  C      -8.778078     -2.701154      3.906787
  C      -7.352112     -3.158135      4.215686
  C      -1.417908      3.424420      6.129751
  C      -2.015071      2.019497      6.100200
  C      -0.937383      0.953029      6.037740
  O      -1.605255     -0.324404      5.969200
  C      -0.795258     -1.423962      5.928727
  O       0.429962     -1.386518      5.979450
  N      -1.562814     -2.544654      5.816161
  C      -0.980113     -3.808508      5.432885
  C      -1.659868     -5.075333      5.995570
  C      -2.019549     -4.889166      7.484689
  C      -0.800096     -4.599338      8.371456
  C       0.409017     -5.510443      8.044945
  C      -0.002718     -6.693840      7.169050
  C      -0.593441     -6.217498      5.837210
  H      -2.720713      4.147115      3.025139
  H      -1.266467      3.618144      2.148841
  H      -2.320100      2.419659      2.926369
  H      -2.695683      2.475894      0.420801
  H      -3.102085      4.190860      0.519926
  H      -5.144612      2.843042      0.371236
  H      -5.070127      3.653441      1.971653
  H      -4.746284     -0.412182      3.090316
  H      -4.955914     -1.962653      0.577215
  H      -5.213899     -2.574184      2.214799
  H      -2.931346     -3.171713     -0.436664
  H      -2.907377     -1.437547     -0.209388
  H      -0.630544     -2.433514     -0.846456
  H      -0.588468     -3.199990      0.739509
  H       0.521707     -1.181595      1.221392
  H      -0.412002     -0.251485      0.047378
  H      -2.167124      0.169080      1.526968
  H      -0.876019      0.003944      2.704625
  H      -1.429884     -2.425318      2.976950
  H      -2.732435     -1.354921      3.474169
  H     -10.442468      0.018420     10.290890
  H      -9.948955     -1.058497     11.613458
  H     -11.669114     -0.877483     11.210619
  H     -11.282599     -1.975796      8.978764
  H     -10.798203     -3.051959     10.296757
  H      -8.401079     -2.372327      9.979974
  H      -8.886657     -1.280098      8.663365
  H      -8.954852     -5.056502      6.774235
  H      -6.848892     -6.110438      6.036615
  H      -6.069863     -4.521403      6.256637
  H      -8.426641     -6.459926      3.955512
  H      -9.303194     -5.109387      4.637957
  H      -9.726297     -5.452557      2.131402
  H      -8.052043     -4.965754      1.858853
  H      -8.914837     -2.818007      1.748353
  H     -10.406004     -3.254048      2.582360
  H      -9.437183     -2.933916      4.758042
  H      -8.791760     -1.605315      3.805929
  H      -6.969659     -2.620758      5.092088
  H      -6.715044     -2.871706      3.368316
  H      -2.208527      4.186625      6.160108
  H      -0.804501      3.614336      5.235834
  H      -0.777118      3.570395      7.012555
  H      -2.638740      1.844063      6.991344
  H      -2.676432      1.905164      5.225775
  H      -0.280295      0.978937      6.920792
  H      -0.305661      1.076940      5.143256
  H      -2.547808     -2.380545      5.638034
  H       0.061023     -3.773855      5.774935
  H      -0.957945     -3.919428      4.330472
  H      -2.754776     -4.076794      7.569351
  H      -2.526121     -5.804313      7.829001
  H      -0.511837     -3.544153      8.261430
  H      -1.101320     -4.727792      9.422327
  H       0.881445     -5.868982      8.970752
  H       1.180854     -4.932642      7.511205
  H      -0.740964     -7.312817      7.707015
  H       0.861736     -7.347345      6.971235
  H      -1.013283     -7.075971      5.300063
  H       0.222957     -5.844028      5.197581
  N      -4.429672     -2.791148      4.639516
  N      -4.635160     -1.744102      5.082450
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.475716087260
  N      -3.200509     -3.930457      2.162249
  C      -2.818661     -5.001274      1.228405
  C      -2.584912     -6.299677      1.981400
  N      -3.683809     -6.538955      2.943683
  C      -4.957676     -6.893508      2.288156
  C      -6.106141     -6.572301      3.219400
  N      -5.975197     -5.198858      3.730847
  Mo     -4.069082     -4.529494      3.855218
  N      -2.896424     -5.385853      5.236090
  C      -3.420550     -6.753647      5.385877
  C      -3.315532     -7.483889      4.038976
  H      -4.473242     -6.733743      5.714346
  H      -2.876307     -7.317955      6.161423
  H      -3.965137     -8.372574      4.008602
  H      -2.284162     -7.820530      3.865664
  H      -7.027369     -6.709514      2.632965
  H      -6.150876     -7.320178      4.039457
  H      -5.049951     -6.278086      1.382910
  H      -4.967006     -7.957273      1.987953
  H      -1.878003     -4.774559      0.703245
  H      -3.579051     -5.146798      0.434563
  H      -1.665212     -6.204414      2.574905
  H      -2.468075     -7.150160      1.283540
  C      -2.369579      3.334992      2.447761
  C      -3.117666      3.222335      1.122688
  C      -4.591977      2.880103      1.285498
  O      -4.778432      1.632168      1.997163
  C      -4.689206      0.496499      1.233931
  O      -4.581243      0.486825      0.011361
  N      -4.749992     -0.595536      2.038160
  C      -4.560605     -1.948882      1.566416
  C      -3.097304     -2.520216      1.643042
  C      -2.478085     -2.405519      0.221935
  C      -0.948253     -2.375772      0.238502
  C      -0.451760     -1.061257      0.870664
  C      -1.436837     -0.553130      1.942071
  C      -2.190296     -1.707021      2.608555
  C     -10.657020     -0.895417     10.771535
  C     -10.555812     -2.055348      9.781697
  C      -9.158745     -2.168902      9.201704
  O      -9.151170     -3.277822      8.271618
  C      -7.949039     -3.495320      7.647534
  O      -6.941760     -2.827242      7.840440
  N      -8.058058     -4.562943      6.808880
  C      -6.991076     -4.997561      5.930424
  C      -7.199142     -4.674737      4.425318
  C      -8.503411     -5.343148      3.934754
  C      -8.909156     -4.829357      2.552534
  C      -9.312759     -3.337015      2.627593
  C      -8.773742     -2.678618      3.905889
  C      -7.348153     -3.137896      4.212776
  C      -1.486539      3.425707      6.149727
  C      -2.082513      2.020211      6.149695
  C      -1.004238      0.956642      6.058938
  O      -1.665306     -0.326642      6.025850
  C      -0.843975     -1.413456      5.919402
  O       0.381570     -1.356094      5.892739
  N      -1.596526     -2.549059      5.858819
  C      -1.005136     -3.795166      5.429762
  C      -1.651134     -5.083689      5.981824
  C      -1.977854     -4.931878      7.481775
  C      -0.741153     -4.628179      8.339981
  C       0.480424     -5.501752      7.962053
  C       0.069601     -6.685031      7.085475
  C      -0.572216     -6.206530      5.778274
  H      -2.813471      4.108255      3.093265
  H      -1.313870      3.595226      2.287378
  H      -2.401144      2.383934      2.996089
  H      -2.649060      2.461704      0.479052
  H      -3.063499      4.175532      0.570776
  H      -5.093963      2.817700      0.309832
  H      -5.102613      3.625031      1.913856
  H      -4.772393     -0.436465      3.043075
  H      -4.916075     -1.992429      0.527001
  H      -5.210543     -2.601816      2.160448
  H      -2.871762     -3.195001     -0.433473
  H      -2.841850     -1.460947     -0.211553
  H      -0.548023     -2.488226     -0.780796
  H      -0.564210     -3.230633      0.817669
  H       0.545496     -1.213902      1.310742
  H      -0.335773     -0.296174      0.087588
  H      -2.149645      0.150713      1.491525
  H      -0.896186      0.015658      2.714267
  H      -1.450925     -2.409815      3.017147
  H      -2.768225     -1.336186      3.461167
  H     -10.421914      0.062443     10.286207
  H      -9.957459     -1.025676     11.610124
  H     -11.670438     -0.818969     11.189977
  H     -11.275360     -1.916809      8.959427
  H     -10.816951     -3.002338     10.279160
  H      -8.408805     -2.350844      9.988005
  H      -8.868132     -1.250441      8.668602
  H      -8.960572     -5.023981      6.773353
  H      -6.851539     -6.086113      6.044088
  H      -6.071713     -4.497154      6.261330
  H      -8.428369     -6.438413      3.966879
  H      -9.302043     -5.084375      4.647194
  H      -9.730287     -5.435056      2.142050
  H      -8.056672     -4.949308      1.864968
  H      -8.920073     -2.803014      1.748532
  H     -10.408151     -3.234623      2.590741
  H      -9.430062     -2.906379      4.760614
  H      -8.785169     -1.583148      3.800880
  H      -6.963215     -2.598014      5.086431
  H      -6.711460     -2.856733      3.363408
  H      -2.276805      4.186900      6.204682
  H      -0.906608      3.611276      5.233084
  H      -0.813769      3.577582      7.007483
  H      -2.676015      1.852007      7.062776
  H      -2.772391      1.898288      5.297536
  H      -0.317377      0.994705      6.918773
  H      -0.403620      1.075095      5.143026
  H      -2.592247     -2.401642      5.731889
  H       0.045388     -3.749071      5.740294
  H      -1.014065     -3.882923      4.325489
  H      -2.726769     -4.136425      7.600971
  H      -2.455477     -5.862945      7.824334
  H      -0.483435     -3.564186      8.241432
  H      -1.009016     -4.783606      9.396352
  H       0.991777     -5.858677      8.867315
  H       1.218458     -4.897387      7.410875
  H      -0.637018     -7.326709      7.638864
  H       0.942066     -7.316498      6.853362
  H      -0.996351     -7.066162      5.247030
  H       0.216011     -5.812527      5.116049
  N      -4.414031     -2.790397      4.632118
  N      -4.613418     -1.739352      5.068829
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476000096710
  N      -3.178691     -3.921483      2.189962
  C      -2.791413     -4.991258      1.257474
  C      -2.571625     -6.293269      2.008314
  N      -3.682860     -6.531416      2.956475
  C      -4.949755     -6.879708      2.283259
  C      -6.107301     -6.561110      3.203717
  N      -5.978517     -5.190146      3.721755
  Mo     -4.074093     -4.524324      3.868928
  N      -2.919541     -5.388930      5.261873
  C      -3.437727     -6.759004      5.402104
  C      -3.331487     -7.483131      4.050981
  H      -4.489318     -6.744386      5.733586
  H      -2.887775     -7.326849      6.171237
  H      -3.988623     -8.365776      4.012867
  H      -2.302672     -7.829791      3.882494
  H      -7.023603     -6.695592      2.609036
  H      -6.159161     -7.311699      4.020729
  H      -5.030191     -6.258956      1.380461
  H      -4.957737     -7.941806      1.977347
  H      -1.844014     -4.767624      0.742736
  H      -3.543190     -5.131648      0.454761
  H      -1.657788     -6.204521      2.611790
  H      -2.451468     -7.141636      1.308483
  C      -2.458103      3.371564      2.416284
  C      -3.188880      3.235885      1.083166
  C      -4.658394      2.867261      1.232125
  O      -4.829894      1.622248      1.952054
  C      -4.703484      0.483570      1.198762
  O      -4.571359      0.467594     -0.021631
  N      -4.765457     -0.603754      2.008336
  C      -4.550520     -1.957530      1.547838
  C      -3.083576     -2.512693      1.662961
  C      -2.432980     -2.402459      0.255807
  C      -0.903484     -2.370141      0.311022
  C      -0.425118     -1.050049      0.946748
  C      -1.449058     -0.528231      1.973025
  C      -2.209372     -1.677069      2.639469
  C     -10.627875     -0.899423     10.780582
  C     -10.539058     -2.051410      9.780466
  C      -9.140014     -2.180930      9.210181
  O      -9.143349     -3.283885      8.273888
  C      -7.943715     -3.509055      7.649030
  O      -6.931449     -2.848660      7.841460
  N      -8.064854     -4.566733      6.799521
  C      -7.001706     -5.002578      5.917214
  C      -7.204515     -4.667372      4.413456
  C      -8.509774     -5.327593      3.913238
  C      -8.910219     -4.801905      2.533698
  C      -9.308899     -3.308669      2.618621
  C      -8.768852     -2.660962      3.902141
  C      -7.345926     -3.128600      4.209960
  C      -1.436333      3.414866      6.114033
  C      -2.050189      2.017512      6.145749
  C      -0.985638      0.942266      6.040686
  O      -1.655867     -0.337351      6.057015
  C      -0.844804     -1.426212      5.904747
  O       0.376511     -1.370637      5.801008
  N      -1.598073     -2.563540      5.904329
  C      -1.020376     -3.808034      5.449549
  C      -1.665463     -5.097378      5.997139
  C      -1.971006     -4.958399      7.502388
  C      -0.720252     -4.662495      8.344548
  C       0.495813     -5.531361      7.940587
  C       0.069542     -6.709571      7.064098
  C      -0.596452     -6.224147      5.770849
  H      -2.927797      4.136896      3.053394
  H      -1.406794      3.655648      2.266926
  H      -2.473769      2.422235      2.968171
  H      -2.698133      2.479538      0.450009
  H      -3.146402      4.186429      0.524775
  H      -5.147033      2.786138      0.251862
  H      -5.190162      3.607656      1.846625
  H      -4.808706     -0.439068      3.011439
  H      -4.878284     -2.007551      0.499944
  H      -5.208236     -2.615146      2.128581
  H      -2.810725     -3.194757     -0.405829
  H      -2.789629     -1.459959     -0.188176
  H      -0.475439     -2.491534     -0.695556
  H      -0.535776     -3.219661      0.908564
  H       0.553497     -1.200991      1.428245
  H      -0.275128     -0.293931      0.159905
  H      -2.153901      0.156838      1.481388
  H      -0.938881      0.063571      2.748196
  H      -1.473360     -2.365407      3.076843
  H      -2.810591     -1.299647      3.472579
  H     -10.372286      0.060097     10.306762
  H      -9.937223     -1.050355     11.623815
  H     -11.642903     -0.810575     11.191283
  H     -11.250465     -1.893859      8.954187
  H     -10.818681     -2.999258     10.267279
  H      -8.399200     -2.379711     10.000868
  H      -8.831216     -1.263361      8.685471
  H      -8.971201     -5.020314      6.762357
  H      -6.870024     -6.093054      6.021856
  H      -6.077898     -4.512387      6.252662
  H      -8.438392     -6.423228      3.937316
  H      -9.309619     -5.071504      4.625398
  H      -9.732284     -5.401863      2.116101
  H      -8.056170     -4.919254      1.847329
  H      -8.913307     -2.770079      1.743360
  H     -10.404177     -3.202145      2.581417
  H      -9.427778     -2.891367      4.754599
  H      -8.775117     -1.564748      3.804247
  H      -6.961465     -2.596461      5.088677
  H      -6.704129     -2.844947      3.364928
  H      -2.214652      4.187070      6.183394
  H      -0.879948      3.583428      5.179694
  H      -0.737824      3.565869      6.950976
  H      -2.621174      1.869223      7.076181
  H      -2.763382      1.894481      5.313393
  H      -0.272033      0.992424      6.878334
  H      -0.412606      1.036973      5.104568
  H      -2.598406     -2.416746      5.818998
  H       0.035721     -3.769941      5.741442
  H      -1.046978     -3.886045      4.345417
  H      -2.716351     -4.162442      7.640206
  H      -2.444851     -5.891407      7.845141
  H      -0.465050     -3.597057      8.251308
  H      -0.971215     -4.828362      9.403212
  H       1.022263     -5.893989      8.835797
  H       1.224468     -4.922091      7.381012
  H      -0.627093     -7.353850      7.627155
  H       0.936844     -7.339981      6.812778
  H      -1.038246     -7.079855      5.247369
  H       0.178986     -5.832130      5.092645
  N      -4.433573     -2.788495      4.642508
  N      -4.644081     -1.739674      5.078378
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476189161406
  N      -3.156827     -3.923169      2.186834
  C      -2.773412     -4.993075      1.253000
  C      -2.564364     -6.297794      2.002483
  N      -3.683046     -6.533078      2.943355
  C      -4.947280     -6.873692      2.261272
  C      -6.108512     -6.552117      3.176044
  N      -5.976684     -5.182824      3.696912
  Mo     -4.070029     -4.525734      3.856169
  N      -2.931935     -5.399148      5.256472
  C      -3.453734     -6.767683      5.390681
  C      -3.345136     -7.489724      4.038023
  H      -4.506533     -6.750381      5.718165
  H      -2.908212     -7.338543      6.160354
  H      -4.009977     -8.366159      3.993907
  H      -2.318741     -7.845859      3.874690
  H      -7.022839     -6.681728      2.577159
  H      -6.167244     -7.303756      3.991680
  H      -5.019457     -6.250238      1.359601
  H      -4.957911     -7.934744      1.952175
  H      -1.823351     -4.774365      0.740482
  H      -3.523874     -5.127260      0.447790
  H      -1.653743     -6.215075      2.611569
  H      -2.444079     -7.144791      1.300974
  C      -2.541866      3.362988      2.437579
  C      -3.232477      3.224666      1.082597
  C      -4.702584      2.842236      1.187042
  O      -4.885169      1.595747      1.901389
  C      -4.726383      0.458109      1.152322
  O      -4.556581      0.443224     -0.063240
  N      -4.789890     -0.628962      1.962090
  C      -4.540837     -1.980039      1.510649
  C      -3.068298     -2.514305      1.660846
  C      -2.387058     -2.394316      0.269966
  C      -0.859390     -2.357609      0.361224
  C      -0.400119     -1.038907      1.014728
  C      -1.456770     -0.518509      2.007627
  C      -2.225984     -1.669612      2.658308
  C     -10.501526     -0.860575     10.817533
  C     -10.441994     -2.005253      9.806741
  C      -9.052468     -2.149437      9.217319
  O      -9.083563     -3.245358      8.273113
  C      -7.896844     -3.479862      7.627648
  O      -6.873379     -2.834487      7.810744
  N      -8.039642     -4.539705      6.784214
  C      -6.989794     -4.990574      5.893675
  C      -7.201944     -4.660759      4.389870
  C      -8.507856     -5.324819      3.895893
  C      -8.911415     -4.806587      2.514741
  C      -9.312490     -3.313667      2.594412
  C      -8.770020     -2.659530      3.873894
  C      -7.345597     -3.123479      4.180735
  C      -1.477135      3.403912      6.133040
  C      -2.085375      2.003981      6.179448
  C      -1.019311      0.933744      6.048972
  O      -1.682247     -0.349431      6.086929
  C      -0.871262     -1.433512      5.906951
  O       0.345775     -1.371751      5.763891
  N      -1.617202     -2.575581      5.924471
  C      -1.035027     -3.817507      5.464765
  C      -1.683027     -5.109253      6.001145
  C      -2.000535     -4.978219      7.504856
  C      -0.757616     -4.676259      8.357044
  C       0.468866     -5.531041      7.954925
  C       0.055892     -6.712293      7.076455
  C      -0.610899     -6.234790      5.780186
  H      -3.036587      4.122687      3.062622
  H      -1.489063      3.656479      2.319326
  H      -2.565582      2.411858      2.986618
  H      -2.716486      2.474628      0.462449
  H      -3.180975      4.176950      0.528017
  H      -5.160779      2.756703      0.192574
  H      -5.259333      3.577753      1.784745
  H      -4.858749     -0.462172      2.963359
  H      -4.842757     -2.037247      0.455518
  H      -5.203068     -2.646294      2.077580
  H      -2.748084     -3.181479     -0.406633
  H      -2.736756     -1.448872     -0.173719
  H      -0.406669     -2.474422     -0.634909
  H      -0.503208     -3.208658      0.964482
  H       0.561437     -1.191983      1.529066
  H      -0.222249     -0.281318      0.234938
  H      -2.153054      0.156239      1.489263
  H      -0.974986      0.083506      2.792749
  H      -1.498129     -2.352455      3.117238
  H      -2.848782     -1.292053      3.476082
  H     -10.237704      0.099414     10.348628
  H      -9.802639     -1.028632     11.650860
  H     -11.510056     -0.760484     11.241278
  H     -11.161648     -1.830581      8.991050
  H     -10.729026     -2.953374     10.289073
  H      -8.304445     -2.364634      9.996664
  H      -8.737751     -1.232326      8.695402
  H      -8.951378     -4.982868      6.758064
  H      -6.866529     -6.081537      6.003006
  H      -6.059162     -4.506067      6.218646
  H      -8.435744     -6.420184      3.925339
  H      -9.306396     -5.065768      4.608368
  H      -9.733155     -5.409678      2.100922
  H      -8.058025     -4.925767      1.827629
  H      -8.920832     -2.778094      1.715485
  H     -10.408104     -3.209402      2.560352
  H      -9.426640     -2.886920      4.729058
  H      -8.778093     -1.563763      3.771223
  H      -6.959892     -2.587067      5.056256
  H      -6.705819     -2.842721      3.333166
  H      -2.256409      4.173443      6.220023
  H      -0.942819      3.574494      5.186178
  H      -0.760421      3.557423      6.953970
  H      -2.632798      1.854795      7.123586
  H      -2.817769      1.878852      5.365688
  H      -0.285490      0.989349      6.868810
  H      -0.469987      1.028729      5.098773
  H      -2.620044     -2.436995      5.850868
  H       0.018894     -3.781469      5.764370
  H      -1.050559     -3.889780      4.359776
  H      -2.752966     -4.188674      7.640932
  H      -2.469176     -5.916368      7.840689
  H      -0.512384     -3.607558      8.273300
  H      -1.013255     -4.851896      9.413018
  H       0.997130     -5.889249      8.851058
  H       1.193011     -4.913586      7.398171
  H      -0.638894     -7.360875      7.636930
  H       0.928313     -7.336989      6.829386
  H      -1.052199     -7.095363      5.264425
  H       0.161907     -5.845985      5.096834
  N      -4.424554     -2.788550      4.627712
  N      -4.633656     -1.738621      5.061364
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476286143540
  N      -3.150477     -3.927479      2.182672
  C      -2.763670     -4.998630      1.252724
  C      -2.558881     -6.302112      2.006054
  N      -3.683260     -6.537476      2.940221
  C      -4.943658     -6.876600      2.250227
  C      -6.109144     -6.555017      3.159209
  N      -5.977466     -5.186776      3.681902
  Mo     -4.072607     -4.528764      3.847964
  N      -2.942540     -5.401612      5.255571
  C      -3.459132     -6.771258      5.388957
  C      -3.353964     -7.495625      4.036095
  H      -4.511350     -6.756374      5.718588
  H      -2.911091     -7.340976      6.157208
  H      -4.029225     -8.363787      3.992836
  H      -2.332071     -7.865168      3.874187
  H      -7.021487     -6.682446      2.556583
  H      -6.171843     -7.306605      3.974498
  H      -5.009816     -6.251772      1.348966
  H      -4.953566     -7.936989      1.939287
  H      -1.810021     -4.780159      0.746121
  H      -3.508754     -5.133665      0.442523
  H      -1.652441     -6.218168      2.620964
  H      -2.433179     -7.149665      1.306080
  C      -2.505417      3.349867      2.477463
  C      -3.194432      3.221320      1.118910
  C      -4.667041      2.845861      1.215836
  O      -4.860668      1.598658      1.925779
  C      -4.709947      0.462396      1.173254
  O      -4.554327      0.449927     -0.043901
  N      -4.771110     -0.627206      1.980129
  C      -4.532333     -1.977392      1.521246
  C      -3.061476     -2.520897      1.653102
  C      -2.400813     -2.406031      0.252275
  C      -0.871679     -2.385582      0.313932
  C      -0.381631     -1.080980      0.975227
  C      -1.424003     -0.543425      1.972365
  C      -2.194403     -1.684600      2.637386
  C     -10.424335     -0.820336     10.814926
  C     -10.380980     -1.967665      9.806016
  C      -8.995340     -2.128427      9.212388
  O      -9.040852     -3.229964      8.275497
  C      -7.862332     -3.475819      7.620574
  O      -6.834210     -2.833840      7.786677
  N      -8.023221     -4.533923      6.777912
  C      -6.983869     -4.995701      5.881270
  C      -7.201974     -4.667734      4.377683
  C      -8.506836     -5.337038      3.888196
  C      -8.916570     -4.822046      2.507666
  C      -9.321389     -3.330081      2.586267
  C      -8.776376     -2.671973      3.862596
  C      -7.349718     -3.131349      4.166416
  C      -1.583603      3.411550      6.167008
  C      -2.173321      2.003405      6.238281
  C      -1.101022      0.947795      6.054927
  O      -1.741858     -0.345052      6.129208
  C      -0.927497     -1.414814      5.894015
  O       0.279035     -1.335200      5.689281
  N      -1.652752     -2.569441      5.946890
  C      -1.059180     -3.803533      5.477453
  C      -1.697051     -5.103803      6.002794
  C      -2.019800     -4.988775      7.507360
  C      -0.783909     -4.677193      8.367478
  C       0.459076     -5.503437      7.956767
  C       0.067151     -6.686039      7.071303
  C      -0.612467     -6.217282      5.777884
  H      -2.997388      4.110084      3.103955
  H      -1.451168      3.638307      2.361955
  H      -2.533684      2.396749      3.024557
  H      -2.679782      2.472312      0.496663
  H      -3.137068      4.175780      0.568802
  H      -5.120623      2.764748      0.218755
  H      -5.223094      3.582775      1.812077
  H      -4.825725     -0.462011      2.982334
  H      -4.843938     -2.027611      0.468745
  H      -5.193267     -2.642637      2.092161
  H      -2.782648     -3.184975     -0.422149
  H      -2.747796     -1.454075     -0.179643
  H      -0.441534     -2.495504     -0.692592
  H      -0.510375     -3.248586      0.897733
  H       0.575041     -1.261444      1.489775
  H      -0.184593     -0.321076      0.202376
  H      -2.120138      0.131568      1.452000
  H      -0.931928      0.063371      2.747133
  H      -1.467444     -2.376414      3.084849
  H      -2.797051     -1.298776      3.466284
  H     -10.148414      0.136106     10.344410
  H      -9.727021     -0.995788     11.648460
  H     -11.431208     -0.707146     11.238888
  H     -11.101380     -1.786745      8.992128
  H     -10.676972     -2.912164     10.290940
  H      -8.246950     -2.346217      9.990476
  H      -8.673084     -1.217798      8.683600
  H      -8.937815     -4.971717      6.763243
  H      -6.870503     -6.087749      5.991531
  H      -6.046466     -4.520079      6.200588
  H      -8.430180     -6.432129      3.918219
  H      -9.303551     -5.080610      4.603875
  H      -9.737959     -5.428153      2.097339
  H      -8.064972     -4.940133      1.818045
  H      -8.934720     -2.794908      1.704890
  H     -10.417373     -3.229106      2.556142
  H      -9.429814     -2.899475      4.720302
  H      -8.787807     -1.576409      3.757660
  H      -6.963360     -2.592358      5.039975
  H      -6.711971     -2.850395      3.317270
  H      -2.365515      4.172758      6.294545
  H      -1.097973      3.591462      5.196071
  H      -0.829614      3.569283      6.953070
  H      -2.671985      1.846920      7.207284
  H      -2.942165      1.873366      5.461814
  H      -0.328740      1.016549      6.838182
  H      -0.599131      1.047832      5.078801
  H      -2.660362     -2.449780      5.902465
  H      -0.007012     -3.764546      5.782894
  H      -1.063535     -3.868196      4.371450
  H      -2.785532     -4.213036      7.648794
  H      -2.474708     -5.937191      7.833346
  H      -0.558238     -3.602837      8.301246
  H      -1.038707     -4.874886      9.419568
  H       0.996490     -5.857131      8.849498
  H       1.170397     -4.867830      7.403519
  H      -0.616028     -7.348866      7.629512
  H       0.949532     -7.294342      6.820146
  H      -1.048958     -7.085023      5.270159
  H       0.149913     -5.823346      5.085659
  N      -4.431516     -2.790164      4.615950
  N      -4.645752     -1.741476      5.049325
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476368266080
  N      -3.150541     -3.934244      2.167368
  C      -2.769892     -5.005142      1.234713
  C      -2.557269     -6.306640      1.989213
  N      -3.677912     -6.544882      2.927625
  C      -4.939704     -6.889303      2.243044
  C      -6.103422     -6.568396      3.155010
  N      -5.973070     -5.198584      3.675664
  Mo     -4.068453     -4.535487      3.834102
  N      -2.938305     -5.404146      5.241873
  C      -3.455464     -6.774151      5.375623
  C      -3.342043     -7.499616      4.024893
  H      -4.510155     -6.760044      5.698560
  H      -2.912393     -7.341777      6.148928
  H      -4.012426     -8.371669      3.981718
  H      -2.317272     -7.862418      3.865180
  H      -7.017110     -6.698081      2.555022
  H      -6.163154     -7.319046      3.971495
  H      -5.011011     -6.267043      1.340430
  H      -4.947267     -7.950374      1.934128
  H      -1.820924     -4.785186      0.720203
  H      -3.521771     -5.142072      0.430662
  H      -1.649726     -6.218247      2.601935
  H      -2.429997     -7.154489      1.289818
  C      -2.575380      3.330478      2.501864
  C      -3.218281      3.202158      1.121403
  C      -4.691773      2.822280      1.168811
  O      -4.902663      1.575535      1.874160
  C      -4.727451      0.437558      1.129465
  O      -4.556877      0.420655     -0.085568
  N      -4.794605     -0.648938      1.940183
  C      -4.543126     -1.999290      1.491571
  C      -3.068662     -2.526852      1.640289
  C      -2.394859     -2.404674      0.246986
  C      -0.867139     -2.364718      0.322057
  C      -0.399333     -1.055148      0.990248
  C      -1.458827     -0.529855      1.975906
  C      -2.221936     -1.680433      2.634049
  C     -10.369970     -0.756444     10.781392
  C     -10.338869     -1.912416      9.782149
  C      -8.953412     -2.100653      9.194637
  O      -9.013186     -3.206463      8.262677
  C      -7.835017     -3.478165      7.616125
  O      -6.795483     -2.855335      7.786409
  N      -8.011218     -4.534419      6.774081
  C      -6.978264     -5.009944      5.877407
  C      -7.195832     -4.678983      4.375250
  C      -8.502315     -5.344967      3.887706
  C      -8.916263     -4.822784      2.511132
  C      -9.321071     -3.331493      2.598185
  C      -8.769332     -2.678515      3.873915
  C      -7.342338     -3.141380      4.169123
  C      -1.564324      3.412966      6.241364
  C      -2.153869      2.004334      6.302609
  C      -1.083557      0.947994      6.109878
  O      -1.728113     -0.343508      6.173296
  C      -0.919933     -1.414739      5.923774
  O       0.286477     -1.338803      5.714456
  N      -1.649629     -2.566883      5.963848
  C      -1.059949     -3.799484      5.485821
  C      -1.699884     -5.103596      5.999093
  C      -2.034693     -4.998885      7.502421
  C      -0.808124     -4.687915      8.374489
  C       0.443577     -5.500305      7.961318
  C       0.065522     -6.681883      7.069159
  C      -0.611031     -6.213811      5.774317
  H      -3.088821      4.089461      3.112132
  H      -1.519029      3.621061      2.421437
  H      -2.620624      2.376931      3.047288
  H      -2.681371      2.455513      0.515772
  H      -3.144864      4.157402      0.575154
  H      -5.111814      2.738577      0.156734
  H      -5.270474      3.557972      1.746310
  H      -4.860355     -0.479238      2.941231
  H      -4.846332     -2.060045      0.436703
  H      -5.202706     -2.666767      2.060768
  H      -2.760213     -3.188226     -0.431313
  H      -2.748880     -1.457267     -0.188970
  H      -0.427902     -2.466956     -0.681633
  H      -0.499204     -3.224040      0.906451
  H       0.551316     -1.227448      1.517741
  H      -0.199316     -0.291935      0.222444
  H      -2.159869      0.134699      1.448963
  H      -0.983002      0.084826      2.754999
  H      -1.492892     -2.364759      3.089833
  H      -2.837594     -1.299783      3.455680
  H     -10.078239      0.190429     10.303896
  H      -9.679270     -0.934234     11.619057
  H     -11.377202     -0.623703     11.200144
  H     -11.052825     -1.726675      8.964048
  H     -10.651817     -2.847742     10.272665
  H      -8.211011     -2.326509      9.976565
  H      -8.614427     -1.198780      8.661833
  H      -8.934288     -4.953756      6.752398
  H      -6.878082     -6.103250      5.987924
  H      -6.035591     -4.545300      6.195327
  H      -8.426484     -6.440370      3.912476
  H      -9.296394     -5.091335      4.607516
  H      -9.738480     -5.426709      2.099958
  H      -8.066850     -4.937125      1.818705
  H      -8.939759     -2.792640      1.717106
  H     -10.416944     -3.230908      2.574673
  H      -9.419193     -2.907500      4.733387
  H      -8.779482     -1.582627      3.772712
  H      -6.950676     -2.605074      5.041875
  H      -6.709143     -2.858993      3.317349
  H      -2.346795      4.172487      6.374877
  H      -1.079136      3.600101      5.271651
  H      -0.810413      3.565767      7.028440
  H      -2.652559      1.839876      7.270681
  H      -2.923461      1.880387      5.525003
  H      -0.309444      1.007167      6.891695
  H      -0.583656      1.055144      5.133912
  H      -2.657671     -2.448062      5.930811
  H      -0.008495     -3.767919      5.794674
  H      -1.060129     -3.852774      4.379086
  H      -2.806667     -4.229123      7.642860
  H      -2.486106     -5.952011      7.817905
  H      -0.590425     -3.611841      8.323378
  H      -1.069029     -4.899697      9.422622
  H       0.983755     -5.852641      8.851925
  H       1.149089     -4.855457      7.412666
  H      -0.616518     -7.351713      7.620044
  H       0.954044     -7.283259      6.820684
  H      -1.042758     -7.083529      5.265120
  H       0.151676     -5.817694      5.083998
  N      -4.428475     -2.794242      4.596712
  N      -4.645418     -1.743175      5.023480
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476420958414
  N      -3.141957     -3.926677      2.173515
  C      -2.753817     -4.994654      1.240628
  C      -2.546266     -6.297882      1.992978
  N      -3.672874     -6.538806      2.923455
  C      -4.931219     -6.880658      2.230723
  C      -6.100236     -6.562734      3.137378
  N      -5.972056     -5.195180      3.664836
  Mo     -4.068230     -4.532333      3.834279
  N      -2.949220     -5.406201      5.247360
  C      -3.464866     -6.777557      5.371885
  C      -3.341792     -7.496870      4.019162
  H      -4.521351     -6.767416      5.688504
  H      -2.925145     -7.347619      6.146031
  H      -4.010330     -8.370041      3.968927
  H      -2.315262     -7.856803      3.864068
  H      -7.010718     -6.689390      2.531780
  H      -6.164940     -7.316874      3.950174
  H      -4.997389     -6.255341      1.329794
  H      -4.937335     -7.940684      1.918071
  H      -1.801513     -4.772810      0.732978
  H      -3.500006     -5.129809      0.431299
  H      -1.643052     -6.210577      2.612322
  H      -2.413779     -7.144051      1.292497
  C      -2.570661      3.343486      2.474096
  C      -3.225966      3.208722      1.100541
  C      -4.698501      2.828651      1.163001
  O      -4.902798      1.582920      1.871961
  C      -4.725888      0.444333      1.128355
  O      -4.550566      0.426998     -0.086429
  N      -4.790523     -0.641448      1.939952
  C      -4.533635     -1.991700      1.492248
  C      -3.059470     -2.518461      1.648554
  C      -2.377132     -2.396606      0.259029
  C      -0.849980     -2.357130      0.343157
  C      -0.384462     -1.049081      1.016626
  C      -1.452299     -0.521266      1.991466
  C      -2.220280     -1.670097      2.646524
  C     -10.309220     -0.775063     10.819787
  C     -10.297338     -1.919641      9.807386
  C      -8.915833     -2.121013      9.215810
  O      -8.993713     -3.213346      8.269825
  C      -7.820772     -3.492350      7.617446
  O      -6.771221     -2.888981      7.797106
  N      -8.010880     -4.537751      6.765091
  C      -6.982180     -5.018454      5.866082
  C      -7.196210     -4.678722      4.365243
  C      -8.502429     -5.341689      3.872122
  C      -8.915530     -4.810643      2.498510
  C      -9.321081     -3.320211      2.594460
  C      -8.769273     -2.674887      3.874074
  C      -7.342312     -3.139962      4.166912
  C      -1.594262      3.411306      6.178423
  C      -2.182561      2.003389      6.257567
  C      -1.111303      0.945564      6.077970
  O      -1.752508     -0.346693      6.161921
  C      -0.941962     -1.418380      5.922497
  O       0.262615     -1.340496      5.702661
  N      -1.667123     -2.572826      5.974767
  C      -1.073158     -3.805711      5.502553
  C      -1.716085     -5.109127      6.012738
  C      -2.058479     -5.004278      7.514315
  C      -0.835555     -4.700233      8.394377
  C       0.414967     -5.517625      7.989034
  C       0.038928     -6.694791      7.089685
  C      -0.630282     -6.221848      5.792064
  H      -3.078883      4.105285      3.085455
  H      -1.514650      3.634243      2.382537
  H      -2.610242      2.393155      3.024138
  H      -2.693700      2.459773      0.493045
  H      -3.158250      4.161859      0.549572
  H      -5.127383      2.742891      0.155224
  H      -5.272051      3.565159      1.744011
  H      -4.856666     -0.472022      2.941209
  H      -4.831464     -2.052321      0.435896
  H      -5.194945     -2.660697      2.057446
  H      -2.737891     -3.181722     -0.420362
  H      -2.728517     -1.450053     -0.180872
  H      -0.405764     -2.457246     -0.658688
  H      -0.485443     -3.217805      0.927463
  H       0.559761     -1.225552      1.554960
  H      -0.172650     -0.285523      0.251772
  H      -2.149681      0.140584      1.457515
  H      -0.983173      0.096318      2.772356
  H      -1.494446     -2.353165      3.108563
  H      -2.842824     -1.288035      3.462414
  H     -10.004538      0.173306     10.352564
  H      -9.619449     -0.972346     11.654134
  H     -11.313513     -0.633038     11.241904
  H     -11.009640     -1.713664      8.992524
  H     -10.623672     -2.856005     10.287388
  H      -8.176089     -2.368380      9.993723
  H      -8.563612     -1.217525      8.694194
  H      -8.938375     -4.947350      6.741362
  H      -6.891956     -6.113203      5.971559
  H      -6.035584     -4.563396      6.186452
  H      -8.426110     -6.437103      3.889710
  H      -9.297292     -5.093399      4.593151
  H      -9.737173     -5.412258      2.082574
  H      -8.065255     -4.920115      1.806226
  H      -8.940001     -2.775868      1.716449
  H     -10.417287     -3.219989      2.571757
  H      -9.419484     -2.908580      4.732297
  H      -8.779055     -1.578412      3.779024
  H      -6.950566     -2.608219      5.042398
  H      -6.708891     -2.853367      3.316497
  H      -2.377561      4.171735      6.301593
  H      -1.108683      3.586090      5.206613
  H      -0.840955      3.574850      6.963937
  H      -2.680553      1.850854      7.228164
  H      -2.952683      1.868539      5.481516
  H      -0.335494      1.017900      6.856859
  H      -0.614026      1.038819      5.099273
  H      -2.675649     -2.460083      5.947279
  H      -0.023420     -3.774164      5.817516
  H      -1.067586     -3.859520      4.396290
  H      -2.828443     -4.231796      7.650775
  H      -2.516010     -5.956033      7.826006
  H      -0.612133     -3.624852      8.346169
  H      -1.103928     -4.912895      9.440467
  H       0.945720     -5.875977      8.883379
  H       1.128570     -4.874049      7.448784
  H      -0.647312     -7.365584      7.634557
  H       0.927632     -7.296682      6.843924
  H      -1.063797     -7.089457      5.280292
  H       0.136104     -5.827687      5.104884
  N      -4.431443     -2.791865      4.598418
  N      -4.650663     -1.742043      5.025837
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.470186891734
  N      -3.140648     -3.926989      2.170506
  C      -2.745111     -4.993887      1.239211
  C      -2.538612     -6.296820      1.991909
  N      -3.668359     -6.540106      2.917793
  C      -4.924465     -6.881959      2.221010
  C      -6.096587     -6.566963      3.124767
  N      -5.970466     -5.200922      3.656118
  Mo     -4.067880     -4.535109      3.830059
  N      -2.954049     -5.410328      5.245833
  C      -3.468789     -6.782530      5.366213
  C      -3.338949     -7.499075      4.013072
  H      -4.526444     -6.774773      5.678416
  H      -2.931652     -7.353281      6.141759
  H      -4.005140     -8.373947      3.959390
  H      -2.310886     -7.855636      3.860880
  H      -7.005192     -6.691987      2.515683
  H      -6.163808     -7.323393      3.935149
  H      -4.988494     -6.255247      1.320879
  H      -4.928855     -7.941482      1.906634
  H      -1.790970     -4.769944      0.736292
  H      -3.487037     -5.130590      0.426511
  H      -1.638521     -6.207328      2.615526
  H      -2.400945     -7.142813      1.292202
  C      -2.578471      3.344252      2.486910
  C      -3.239422      3.210528      1.116223
  C      -4.711377      2.829529      1.184066
  O      -4.911599      1.581179      1.889546
  C      -4.735626      0.445382      1.141550
  O      -4.564002      0.432515     -0.073932
  N      -4.792970     -0.642951      1.950408
  C      -4.534635     -1.991481      1.497208
  C      -3.059566     -2.518226      1.646349
  C      -2.382592     -2.394598      0.253701
  C      -0.855061     -2.353755      0.329701
  C      -0.385126     -1.049275      1.007547
  C      -1.450212     -0.522058      1.984980
  C      -2.216130     -1.671228      2.641867
  C     -10.242818     -0.727605     10.810106
  C     -10.249004     -1.875266      9.801244
  C      -8.872066     -2.095699      9.206320
  O      -8.966607     -3.188919      8.263061
  C      -7.799059     -3.483312      7.608303
  O      -6.741945     -2.891510      7.783054
  N      -8.003731     -4.526454      6.756642
  C      -6.980918     -5.018962      5.857236
  C      -7.196496     -4.687183      4.354737
  C      -8.498743     -5.360531      3.864389
  C      -8.914759     -4.838886      2.488166
  C      -9.329793     -3.350739      2.576714
  C      -8.781426     -2.695745      3.852993
  C      -7.351468     -3.150767      4.147520
  C      -1.617369      3.405593      6.212888
  C      -2.203987      1.996513      6.279923
  C      -1.131089      0.941889      6.091946
  O      -1.768981     -0.352267      6.170641
  C      -0.957017     -1.420214      5.920654
  O       0.246310     -1.338263      5.694641
  N      -1.676969     -2.577099      5.978742
  C      -1.080255     -3.809073      5.508295
  C      -1.724496     -5.112520      6.016451
  C      -2.072317     -5.006521      7.516605
  C      -0.853341     -4.699581      8.401273
  C       0.400510     -5.514009      8.001245
  C       0.031146     -6.692731      7.101028
  C      -0.636695     -6.223489      5.800904
  H      -3.082789      4.107189      3.100130
  H      -1.522105      3.633364      2.390717
  H      -2.616784      2.394427      3.037550
  H      -2.708842      2.462806      0.505496
  H      -3.174885      4.164538      0.566233
  H      -5.144367      2.746841      0.177946
  H      -5.282886      3.563624      1.769778
  H      -4.852417     -0.476897      2.952605
  H      -4.836330     -2.049114      0.441888
  H      -5.193111     -2.663035      2.062521
  H      -2.744887     -3.180722     -0.423737
  H      -2.736983     -1.448951     -0.185614
  H      -0.417825     -2.447185     -0.675912
  H      -0.485312     -3.217426      0.906022
  H       0.558376     -1.231449      1.545583
  H      -0.170213     -0.282996      0.246081
  H      -2.149687      0.139566      1.454008
  H      -0.978880      0.095697      2.764393
  H      -1.488319     -2.355196      3.099543
  H      -2.835869     -1.290471      3.460452
  H      -9.927543      0.215620     10.338897
  H      -9.552897     -0.930983     11.643065
  H     -11.243805     -0.571783     11.234884
  H     -10.961138     -1.662433      8.987898
  H     -10.585920     -2.806033     10.285094
  H      -8.133454     -2.351039      9.982662
  H      -8.509549     -1.197961      8.681705
  H      -8.934638     -4.928513      6.738029
  H      -6.896989     -6.113621      5.969263
  H      -6.030997     -4.567131      6.172678
  H      -8.414803     -6.455237      3.886599
  H      -9.295491     -5.114884      4.584346
  H      -9.732346     -5.447810      2.074698
  H      -8.063100     -4.946412      1.797085
  H      -8.952323     -2.808406      1.695816
  H     -10.426744     -3.257608      2.553930
  H      -9.430032     -2.928892      4.712744
  H      -8.797733     -1.599840      3.752260
  H      -6.962095     -2.611459      5.019361
  H      -6.720474     -2.865616      3.294677
  H      -2.401863      4.164105      6.340246
  H      -1.130063      3.588378      5.243489
  H      -0.865756      3.563784      7.001156
  H      -2.701647      1.835141      7.249308
  H      -2.973884      1.866723      5.502486
  H      -0.353521      1.012108      6.869272
  H      -0.636186      1.041561      5.112658
  H      -2.686206     -2.470590      5.962485
  H      -0.031654     -3.778523      5.827619
  H      -1.069998     -3.861538      4.402162
  H      -2.844933     -4.235960      7.649008
  H      -2.529427     -5.959030      7.827329
  H      -0.631785     -3.623561      8.353961
  H      -1.125196     -4.913629      9.446162
  H       0.928465     -5.870851      8.898095
  H       1.114796     -4.868848      7.463525
  H      -0.653692     -7.366362      7.644369
  H       0.923074     -7.290713      6.857895
  H      -1.068051     -7.093021      5.291035
  H       0.129715     -5.829728      5.113523
  N      -4.431834     -2.794269      4.595647
  N      -4.651128     -1.744888      5.023759
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476360540426
  N      -3.147815     -3.929525      2.152452
  C      -2.738140     -4.997681      1.227730
  C      -2.531461     -6.296382      1.986549
  N      -3.666741     -6.541816      2.904517
  C      -4.917316     -6.888491      2.200560
  C      -6.096437     -6.578562      3.096505
  N      -5.976610     -5.214267      3.631922
  Mo     -4.077655     -4.536643      3.811574
  N      -2.977061     -5.406518      5.238814
  C      -3.489323     -6.780775      5.354339
  C      -3.339443     -7.496654      4.003795
  H      -4.550361     -6.777712      5.653309
  H      -2.960267     -7.349173      6.137290
  H      -3.996003     -8.378801      3.944963
  H      -2.306099     -7.841053      3.861572
  H      -7.000759     -6.703235      2.480233
  H      -6.168026     -7.337794      3.903732
  H      -4.977734     -6.262574      1.299592
  H      -4.916173     -7.948238      1.886934
  H      -1.781372     -4.771663      0.731888
  H      -3.472679     -5.141051      0.410164
  H      -1.637959     -6.197440      2.618273
  H      -2.381723     -7.145133      1.292681
  C      -2.535074      3.320252      2.520797
  C      -3.191125      3.200829      1.147081
  C      -4.668873      2.841110      1.205574
  O      -4.889240      1.589840      1.899786
  C      -4.723998      0.457630      1.144263
  O      -4.550319      0.451777     -0.070950
  N      -4.785080     -0.634795      1.948136
  C      -4.532576     -1.983222      1.488101
  C      -3.059998     -2.519972      1.629862
  C      -2.386785     -2.396728      0.234056
  C      -0.858720     -2.365326      0.301115
  C      -0.372985     -1.071589      0.989327
  C      -1.433084     -0.537104      1.966331
  C      -2.206872     -1.680620      2.623931
  C     -10.066345     -0.677313     10.841780
  C     -10.125213     -1.815843      9.824429
  C      -8.762418     -2.082693      9.217306
  O      -8.904659     -3.161186      8.263289
  C      -7.751909     -3.491253      7.600759
  O      -6.674376     -2.936035      7.772936
  N      -7.995581     -4.516385      6.737721
  C      -6.987672     -5.031802      5.833739
  C      -7.206387     -4.709252      4.329288
  C      -8.499785     -5.403234      3.841931
  C      -8.923141     -4.894971      2.463267
  C      -9.359722     -3.412826      2.544158
  C      -8.817415     -2.743171      3.815742
  C      -7.380668     -3.177576      4.109552
  C      -1.709305      3.409771      6.281741
  C      -2.286460      1.996285      6.328164
  C      -1.207567      0.952774      6.115930
  O      -1.833477     -0.347222      6.187316
  C      -1.016731     -1.403861      5.910474
  O       0.181835     -1.308795      5.662682
  N      -1.720260     -2.568156      5.984449
  C      -1.114641     -3.796261      5.516821
  C      -1.757392     -5.101495      6.022210
  C      -2.119024     -4.991305      7.518453
  C      -0.911420     -4.666110      8.412516
  C       0.355996     -5.464749      8.025924
  C       0.009895     -6.653643      7.129697
  C      -0.659447     -6.203786      5.822427
  H      -3.023768      4.096115      3.130363
  H      -1.470984      3.584174      2.429027
  H      -2.597495      2.373017      3.073082
  H      -2.667738      2.447951      0.536181
  H      -3.110052      4.156024      0.601115
  H      -5.097931      2.772890      0.196958
  H      -5.232640      3.578278      1.794154
  H      -4.832969     -0.473058      2.951540
  H      -4.838050     -2.035346      0.433809
  H      -5.193078     -2.652981      2.053013
  H      -2.754682     -3.182235     -0.440972
  H      -2.738194     -1.450507     -0.206114
  H      -0.431689     -2.448475     -0.709883
  H      -0.488095     -3.237588      0.863333
  H       0.564722     -1.272311      1.531536
  H      -0.141795     -0.302180      0.235421
  H      -2.129611      0.129449      1.438427
  H      -0.956174      0.077498      2.744821
  H      -1.482630     -2.371472      3.077185
  H      -2.822416     -1.296649      3.444087
  H      -9.719590      0.257543     10.374522
  H      -9.377164     -0.912815     11.667334
  H     -11.056818     -0.487638     11.276625
  H     -10.835090     -1.568900      9.018588
  H     -10.493958     -2.737074     10.304059
  H      -8.029164     -2.375082      9.985367
  H      -8.368833     -1.193824      8.699752
  H      -8.936255     -4.895174      6.725148
  H      -6.920154     -6.126820      5.954245
  H      -6.029835     -4.590472      6.140865
  H      -8.398311     -6.496206      3.868109
  H      -9.300498     -5.168272      4.561286
  H      -9.731479     -5.518006      2.052209
  H      -8.068626     -4.993808      1.773911
  H      -8.991659     -2.870160      1.659277
  H     -10.458233     -3.335677      2.523400
  H      -9.461311     -2.979291      4.678610
  H      -8.848137     -1.648189      3.708136
  H      -6.995003     -2.625528      4.974925
  H      -6.756398     -2.892229      3.251501
  H      -2.498686      4.161363      6.419912
  H      -1.223655      3.609700      5.315074
  H      -0.958184      3.560916      7.072024
  H      -2.775754      1.814856      7.298215
  H      -3.060616      1.873154      5.553568
  H      -0.421861      1.021480      6.885269
  H      -0.723832      1.067936      5.132625
  H      -2.730773     -2.480334      6.001494
  H      -0.068070     -3.765155      5.843818
  H      -1.096131     -3.845053      4.410889
  H      -2.903425     -4.230753      7.639159
  H      -2.568283     -5.948042      7.829612
  H      -0.702528     -3.587063      8.364739
  H      -1.189060     -4.883257      9.455224
  H       0.881944     -5.809928      8.929003
  H       1.065422     -4.812628      7.489745
  H      -0.666034     -7.336430      7.673221
  H       0.913320     -7.236968      6.894562
  H      -1.081495     -7.082987      5.323320
  H       0.103336     -5.810671      5.130468
  N      -4.452584     -2.791076      4.567818
  N      -4.685074     -1.738636      4.988020
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476488592613
  N      -3.137669     -3.934521      2.157156
  C      -2.733501     -5.003014      1.230923
  C      -2.531073     -6.303439      1.988534
  N      -3.667027     -6.545751      2.906887
  C      -4.918440     -6.888291      2.202502
  C      -6.096904     -6.574224      3.098022
  N      -5.972978     -5.209744      3.632832
  Mo     -4.072157     -4.539905      3.813971
  N      -2.974726     -5.412961      5.241964
  C      -3.489784     -6.786072      5.357157
  C      -3.343561     -7.502353      4.005988
  H      -4.550601     -6.779655      5.657522
  H      -2.961116     -7.356058      6.139107
  H      -4.003801     -8.381576      3.946810
  H      -2.311824     -7.851699      3.863577
  H      -7.001050     -6.696926      2.481643
  H      -6.170665     -7.332679      3.905903
  H      -4.976548     -6.262092      1.301583
  H      -4.920498     -7.948026      1.888809
  H      -1.776126     -4.779938      0.734506
  H      -3.469599     -5.142569      0.413639
  H      -1.636591     -6.208932      2.619470
  H      -2.385364     -7.151848      1.293428
  C      -2.570803      3.345339      2.494071
  C      -3.218902      3.209519      1.117772
  C      -4.691817      2.829154      1.171688
  O      -4.898789      1.579951      1.873903
  C      -4.716063      0.444874      1.126525
  O      -4.542297      0.433012     -0.088431
  N      -4.779148     -0.644121      1.934692
  C      -4.522166     -1.993493      1.482017
  C      -3.049224     -2.525400      1.634887
  C      -2.368199     -2.401190      0.243671
  C      -0.840644     -2.363662      0.320542
  C      -0.365235     -1.066751      1.010079
  C      -1.433585     -0.535781      1.980285
  C      -2.204867     -1.683012      2.634183
  C     -10.074377     -0.711630     10.868279
  C     -10.131920     -1.836775      9.835807
  C      -8.766394     -2.104100      9.234044
  O      -8.908118     -3.170629      8.266182
  C      -7.753521     -3.500339      7.606104
  O      -6.672639     -2.956879      7.793526
  N      -7.998651     -4.517216      6.733658
  C      -6.990025     -5.033347      5.831312
  C      -7.199736     -4.695886      4.329278
  C      -8.502216     -5.366257      3.833528
  C      -8.917024     -4.837436      2.459835
  C      -9.331311     -3.349638      2.555285
  C      -8.779800     -2.700186      3.833277
  C      -7.350404     -3.159427      4.124233
  C      -1.722821      3.408194      6.236557
  C      -2.297663      1.994164      6.298783
  C      -1.216193      0.949819      6.102946
  O      -1.840053     -0.350579      6.188553
  C      -1.020995     -1.408770      5.922008
  O       0.177126     -1.313097      5.672942
  N      -1.723462     -2.574222      5.996371
  C      -1.114338     -3.801169      5.528702
  C      -1.755791     -5.110101      6.027606
  C      -2.119847     -5.009000      7.524136
  C      -0.913745     -4.686131      8.420740
  C       0.355796     -5.479674      8.029115
  C       0.011266     -6.666031      7.129249
  C      -0.656901     -6.211681      5.823502
  H      -3.075413      4.114923      3.098504
  H      -1.511409      3.626870      2.406470
  H      -2.620166      2.398787      3.049576
  H      -2.682688      2.461051      0.513164
  H      -3.148732      4.162755      0.567175
  H      -5.115390      2.747782      0.161422
  H      -5.268558      3.562811      1.752557
  H      -4.836665     -0.478210      2.937033
  H      -4.820673     -2.050080      0.425866
  H      -5.184695     -2.662880      2.045346
  H      -2.729465     -3.187706     -0.433757
  H      -2.720521     -1.455972     -0.197908
  H      -0.406119     -2.447466     -0.687063
  H      -0.471197     -3.233566      0.887324
  H       0.570131     -1.261866      1.557706
  H      -0.133872     -0.297666      0.256409
  H      -2.130128      0.126979      1.446393
  H      -0.964314      0.081764      2.761091
  H      -1.479570     -2.370393      3.091254
  H      -2.825669     -1.302126      3.451733
  H      -9.718968      0.226578     10.415639
  H      -9.392869     -0.961872     11.695436
  H     -11.066977     -0.521162     11.298669
  H     -10.834886     -1.575772      9.028574
  H     -10.508735     -2.761825     10.301170
  H      -8.039626     -2.409267     10.003296
  H      -8.364957     -1.211444      8.729573
  H      -8.942751     -4.886796      6.710135
  H      -6.931526     -6.129918      5.942180
  H      -6.030154     -4.602890      6.146715
  H      -8.417273     -6.460866      3.849303
  H      -9.300107     -5.126345      4.554347
  H      -9.734218     -5.444061      2.042064
  H      -8.064143     -4.941793      1.769649
  H      -8.954949     -2.804025      1.675931
  H     -10.428259     -3.255850      2.534931
  H      -9.427855     -2.934512      4.693200
  H      -8.793653     -1.603906      3.736164
  H      -6.957459     -2.621997      4.995739
  H      -6.720287     -2.875102      3.270226
  H      -2.513774      4.159819      6.365077
  H      -1.236043      3.597854      5.268289
  H      -0.973146      3.570138      7.025978
  H      -2.790371      1.824316      7.269162
  H      -3.068781      1.860351      5.523364
  H      -0.432995      1.029296      6.873921
  H      -0.729816      1.053498      5.119779
  H      -2.734376     -2.486666      6.009449
  H      -0.068967     -3.767551      5.858709
  H      -1.092314     -3.848584      4.422499
  H      -2.905625     -4.250585      7.649079
  H      -2.567154     -5.968074      7.829844
  H      -0.707925     -3.606620      8.379287
  H      -1.191483     -4.909527      9.462127
  H       0.884192     -5.826283      8.929735
  H       1.062300     -4.823974      7.494124
  H      -0.664963     -7.350302      7.670060
  H       0.914966     -7.248738      6.892863
  H      -1.078105     -7.089171      5.320076
  H       0.106854     -5.815590      5.134349
  N      -4.444761     -2.795037      4.570116
  N      -4.674832     -1.743467      4.989721
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476499807562
  N      -3.136859     -3.926323      2.158970
  C      -2.735670     -4.992620      1.229643
  C      -2.531251     -6.294540      1.984586
  N      -3.665672     -6.538797      2.904608
  C      -4.917182     -6.882620      2.201229
  C      -6.094602     -6.570618      3.098890
  N      -5.973215     -5.205225      3.632476
  Mo     -4.072824     -4.534381      3.814051
  N      -2.975665     -5.409110      5.241843
  C      -3.488428     -6.783158      5.354569
  C      -3.341019     -7.496972      4.002212
  H      -4.549349     -6.778125      5.655550
  H      -2.958157     -7.353501      6.135094
  H      -3.999588     -8.377136      3.940720
  H      -2.308600     -7.844778      3.859932
  H      -6.999591     -6.696371      2.484701
  H      -6.164692     -7.328634      3.907616
  H      -4.977636     -6.256000      1.300796
  H      -4.917819     -7.942229      1.886991
  H      -1.779209     -4.768226      0.731291
  H      -3.474063     -5.130114      0.413669
  H      -1.635284     -6.201589      2.613609
  H      -2.387354     -7.141402      1.287257
  C      -2.564048      3.338703      2.488526
  C      -3.196944      3.202228      1.104927
  C      -4.672408      2.829923      1.144129
  O      -4.893401      1.585155      1.849738
  C      -4.711964      0.446071      1.108159
  O      -4.527015      0.428186     -0.104962
  N      -4.781395     -0.638926      1.920598
  C      -4.523239     -1.989664      1.475235
  C      -3.050135     -2.517397      1.637348
  C      -2.363420     -2.394027      0.249746
  C      -0.836307     -2.352845      0.334837
  C      -0.369268     -1.051680      1.022048
  C      -1.444084     -0.521637      1.986362
  C      -2.213338     -1.670770      2.639414
  C     -10.090863     -0.727480     10.872684
  C     -10.140558     -1.852111      9.839222
  C      -8.773158     -2.109229      9.236815
  O      -8.907571     -3.177323      8.269286
  C      -7.751021     -3.501928      7.609648
  O      -6.673003     -2.952536      7.796251
  N      -7.991961     -4.520317      6.737683
  C      -6.982594     -5.030943      5.833585
  C      -7.200204     -4.695767      4.332682
  C      -8.501588     -5.372491      3.843845
  C      -8.926613     -4.845010      2.472719
  C      -9.348848     -3.359623      2.571659
  C      -8.793642     -2.707991      3.846718
  C      -7.360345     -3.159781      4.129317
  C      -1.706826      3.414535      6.208012
  C      -2.284573      2.002200      6.284704
  C      -1.205304      0.952962      6.102087
  O      -1.832640     -0.345098      6.199645
  C      -1.016488     -1.407436      5.938896
  O       0.180610     -1.315075      5.684464
  N      -1.721840     -2.571578      6.012605
  C      -1.114775     -3.797735      5.538877
  C      -1.757370     -5.109402      6.029491
  C      -2.122914     -5.018952      7.526590
  C      -0.916985     -4.703452      8.425819
  C       0.352085     -5.495790      8.028291
  C       0.005501     -6.676374      7.121514
  C      -0.660573     -6.212532      5.818429
  H      -3.072232      4.111916      3.085236
  H      -1.502942      3.614777      2.413097
  H      -2.625319      2.393297      3.045532
  H      -2.658715      2.448507      0.508975
  H      -3.114955      4.153077      0.551871
  H      -5.085968      2.746525      0.129607
  H      -5.251372      3.569175      1.716275
  H      -4.846609     -0.468802      2.921870
  H      -4.816519     -2.050679      0.417639
  H      -5.187868     -2.657648      2.037961
  H      -2.720023     -3.181742     -0.428899
  H      -2.715927     -1.449686     -0.193653
  H      -0.394947     -2.440312     -0.669479
  H      -0.469517     -3.219673      0.908171
  H       0.564823     -1.240132      1.573704
  H      -0.138888     -0.284929      0.266108
  H      -2.140470      0.137215      1.446666
  H      -0.980522      0.099085      2.768158
  H      -1.487149     -2.354167      3.100975
  H      -2.838336     -1.290778      3.454184
  H      -9.742832      0.213340     10.420788
  H      -9.407006     -0.973640     11.698831
  H     -11.084583     -0.544484     11.303988
  H     -10.845749     -1.595670      9.032593
  H     -10.510292     -2.780004     10.303926
  H      -8.043476     -2.408533     10.005882
  H      -8.379076     -1.213633      8.731880
  H      -8.934978     -4.892742      6.713146
  H      -6.914697     -6.126946      5.944821
  H      -6.025258     -4.593030      6.145380
  H      -8.411175     -6.466849      3.859040
  H      -9.296867     -5.136534      4.568950
  H      -9.742495     -5.455826      2.058941
  H      -8.077245     -4.943945      1.777655
  H      -8.981164     -2.811224      1.690508
  H     -10.446256     -3.272174      2.558086
  H      -9.435357     -2.946562      4.709921
  H      -8.814058     -1.611745      3.750695
  H      -6.965883     -2.620804      4.999037
  H      -6.736589     -2.871395      3.272407
  H      -2.496366      4.169026      6.328231
  H      -1.218935      3.593284      5.238099
  H      -0.957621      3.583478      6.996309
  H      -2.780002      1.843998      7.255651
  H      -3.054170      1.862052      5.509291
  H      -0.423537      1.037826      6.874026
  H      -0.716851      1.045201      5.118894
  H      -2.732822     -2.481223      6.025909
  H      -0.069465     -3.765651      5.868312
  H      -1.093141     -3.840475      4.432387
  H      -2.907909     -4.260592      7.657481
  H      -2.570708     -5.979521      7.825458
  H      -0.710831     -3.624242      8.391716
  H      -1.195334     -4.932788      9.465738
  H       0.880982     -5.848027      8.926053
  H       1.058577     -4.837589      7.496743
  H      -0.672814     -7.361672      7.657897
  H       0.907827     -7.260485      6.882313
  H      -1.083728     -7.086160      5.308418
  H       0.105085     -5.813753      5.133047
  N      -4.447046     -2.791901      4.572123
  N      -4.676929     -1.741801      4.991704
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476523418378
  N      -3.130598     -3.930148      2.156069
  C      -2.728147     -4.996766      1.227550
  C      -2.526368     -6.298790      1.982917
  N      -3.662790     -6.541940      2.900750
  C      -4.913556     -6.884174      2.194993
  C      -6.092684     -6.571168      3.090265
  N      -5.970302     -5.206550      3.625271
  Mo     -4.069564     -4.537471      3.809915
  N      -2.979091     -5.414070      5.241393
  C      -3.492864     -6.788092      5.351074
  C      -3.340764     -7.500603      3.998717
  H      -4.554719     -6.782814      5.648355
  H      -2.965650     -7.359308      6.132992
  H      -3.997817     -8.381720      3.934309
  H      -2.307345     -7.846650      3.859498
  H      -6.996596     -6.695034      2.473908
  H      -6.165684     -7.329886      3.898052
  H      -4.971497     -6.257300      1.294545
  H      -4.914835     -7.943717      1.880505
  H      -1.770623     -4.773325      0.730925
  H      -3.465199     -5.133746      0.410356
  H      -1.631660     -6.206266      2.613819
  H      -2.381637     -7.145943      1.286106
  C      -2.582393      3.354190      2.481353
  C      -3.219605      3.210186      1.100493
  C      -4.691879      2.826327      1.146396
  O      -4.900220      1.579759      1.852776
  C      -4.713455      0.442132      1.109994
  O      -4.532744      0.426074     -0.103873
  N      -4.777652     -0.643902      1.921452
  C      -4.517096     -1.993906      1.474349
  C      -3.043499     -2.521086      1.634796
  C      -2.357188     -2.395944      0.246994
  C      -0.830019     -2.353763      0.331330
  C      -0.363078     -1.053735      1.020863
  C      -1.437882     -0.525322      1.985924
  C      -2.206812     -1.675428      2.637601
  C     -10.032471     -0.713057     10.887029
  C     -10.099423     -1.829205      9.845283
  C      -8.735680     -2.103256      9.242289
  O      -8.885699     -3.161943      8.266807
  C      -7.733154     -3.500738      7.607577
  O      -6.646945     -2.969692      7.799922
  N      -7.988062     -4.509600      6.728581
  C      -6.983428     -5.030451      5.824902
  C      -7.197422     -4.694692      4.323459
  C      -8.499477     -5.368484      3.831913
  C      -8.921052     -4.839513      2.460292
  C      -9.340133     -3.353220      2.558947
  C      -8.784711     -2.702888      3.834647
  C      -7.352924     -3.158517      4.119043
  C      -1.742146      3.407310      6.222090
  C      -2.314568      1.992441      6.289737
  C      -1.230049      0.948625      6.107711
  O      -1.852134     -0.352202      6.200590
  C      -1.031943     -1.410998      5.938366
  O       0.165144     -1.314402      5.685057
  N      -1.732316     -2.577520      6.014739
  C      -1.120520     -3.803112      5.546018
  C      -1.764851     -5.114181      6.034975
  C      -2.137822     -5.022609      7.530215
  C      -0.936610     -4.705187      8.435314
  C       0.335104     -5.496892      8.045461
  C      -0.005577     -6.678284      7.137404
  C      -0.666403     -6.216607      5.830639
  H      -3.092976      4.126002      3.077951
  H      -1.523043      3.636287      2.401285
  H      -2.636003      2.410032      3.040996
  H      -2.677818      2.459572      0.503643
  H      -3.147257      4.160666      0.545412
  H      -5.109374      2.739804      0.133923
  H      -5.273871      3.561015      1.721086
  H      -4.841441     -0.475190      2.923011
  H      -4.811272     -2.054426      0.417019
  H      -5.180485     -2.663107      2.037026
  H      -2.713305     -3.183525     -0.432045
  H      -2.710530     -1.451641     -0.195800
  H      -0.389515     -2.438611     -0.673561
  H      -0.462113     -3.221529      0.902513
  H       0.570918     -1.243124      1.572559
  H      -0.132309     -0.285685      0.266177
  H      -2.134482      0.133852      1.447293
  H      -0.974346      0.094412      2.768458
  H      -1.480142     -2.359069      3.098139
  H      -2.832055     -1.296724      3.452873
  H      -9.669690      0.225694     10.442099
  H      -9.352668     -0.975976     11.711460
  H     -11.023318     -0.517935     11.319490
  H     -10.799804     -1.555613      9.040068
  H     -10.484244     -2.754528     10.303018
  H      -8.011689     -2.419730     10.009745
  H      -8.327058     -1.210194      8.744424
  H      -8.935983     -4.869144      6.701287
  H      -6.924869     -6.126950      5.937094
  H      -6.022641     -4.600181      6.136919
  H      -8.411011     -6.462956      3.846552
  H      -9.295714     -5.131828      4.555800
  H      -9.737549     -5.448384      2.044722
  H      -8.070588     -4.940101      1.766739
  H      -8.970312     -2.805595      1.678167
  H     -10.437391     -3.263339      2.544318
  H      -9.428177     -2.939561      4.697167
  H      -8.802074     -1.606592      3.738430
  H      -6.957741     -2.620028      4.988768
  H      -6.727345     -2.872427      3.262470
  H      -2.535524      4.158141      6.339855
  H      -1.248580      3.591664      5.256117
  H      -0.998865      3.576285      7.015944
  H      -2.813870      1.827903      7.257673
  H      -3.079947      1.852396      5.509991
  H      -0.450978      1.035024      6.882219
  H      -0.739085      1.045547      5.126273
  H      -2.743514     -2.492295      6.031159
  H      -0.076929     -3.769860      5.880903
  H      -1.093024     -3.846888      4.439778
  H      -2.924487     -4.265198      7.656603
  H      -2.586188     -5.983405      7.827781
  H      -0.731055     -3.625733      8.401034
  H      -1.220007     -4.933719      9.474035
  H       0.859070     -5.848410      8.946557
  H       1.044225     -4.838462      7.517551
  H      -0.685222     -7.364484      7.671035
  H       0.898789     -7.260951      6.902858
  H      -1.086833     -7.091312      5.320476
  H       0.101680     -5.818286      5.147713
  N      -4.443936     -2.793792      4.566321
  N      -4.674640     -1.742830      4.983917
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476536603301
  N      -3.130658     -3.935436      2.149526
  C      -2.725878     -5.002726      1.222744
  C      -2.525387     -6.304036      1.979605
  N      -3.662680     -6.545971      2.896560
  C      -4.912949     -6.888627      2.189830
  C      -6.093280     -6.575508      3.083581
  N      -5.971029     -5.211096      3.618723
  Mo     -4.070893     -4.541211      3.803550
  N      -2.985495     -5.416921      5.239355
  C      -3.497767     -6.791826      5.347445
  C      -3.341362     -7.503710      3.995449
  H      -4.560043     -6.787859      5.642769
  H      -2.971262     -7.362643      6.130097
  H      -3.995267     -8.387083      3.929203
  H      -2.306445     -7.846291      3.858945
  H      -6.996450     -6.699230      2.465975
  H      -6.167307     -7.334446      3.891040
  H      -4.969923     -6.262192      1.288997
  H      -4.913910     -7.948351      1.875961
  H      -1.767355     -4.779880      0.728072
  H      -3.461159     -5.140546      0.404237
  H      -1.631473     -6.210529      2.611516
  H      -2.379800     -7.152149      1.284158
  C      -2.575852      3.354855      2.492472
  C      -3.208278      3.211242      1.109425
  C      -4.680686      2.827205      1.150572
  O      -4.890360      1.579169      1.854081
  C      -4.703649      0.442895      1.109027
  O      -4.522698      0.429356     -0.104786
  N      -4.769740     -0.644869      1.918233
  C      -4.511309     -1.994714      1.468687
  C      -3.039153     -2.525993      1.629801
  C      -2.350412     -2.399731      0.243058
  C      -0.823216     -2.360919      0.329376
  C      -0.354124     -1.063811      1.022896
  C      -1.428962     -0.534826      1.987498
  C      -2.201670     -1.684622      2.635458
  C      -9.965207     -0.696258     10.908308
  C     -10.052678     -1.800373      9.855112
  C      -8.693591     -2.093832      9.250821
  O      -8.861410     -3.141030      8.265938
  C      -7.713856     -3.496396      7.607010
  O      -6.618262     -2.987323      7.806073
  N      -7.985031     -4.493656      6.719715
  C      -6.985667     -5.026589      5.817364
  C      -7.198219     -4.696234      4.314420
  C      -8.500242     -5.371426      3.824197
  C      -8.921068     -4.847109      2.450615
  C      -9.339695     -3.360398      2.543774
  C      -8.783647     -2.705428      3.816871
  C      -7.352167     -3.161027      4.103013
  C      -1.805898      3.405398      6.235274
  C      -2.367886      1.986319      6.303200
  C      -1.276727      0.950956      6.112652
  O      -1.887490     -0.354678      6.211647
  C      -1.062230     -1.406655      5.938316
  O       0.130812     -1.300523      5.669821
  N      -1.751789     -2.578644      6.023728
  C      -1.134513     -3.799991      5.551034
  C      -1.774023     -5.114454      6.036335
  C      -2.149765     -5.027664      7.531148
  C      -0.951624     -4.704208      8.438413
  C       0.325366     -5.487582      8.049247
  C      -0.007132     -6.669899      7.139334
  C      -0.669787     -6.210983      5.832350
  H      -3.086289      4.128824      3.086260
  H      -1.515102      3.633431      2.416253
  H      -2.634675      2.411527      3.052840
  H      -2.664596      2.460669      0.514263
  H      -3.134082      4.161754      0.554782
  H      -5.095532      2.742424      0.136912
  H      -5.264271      3.560786      1.725037
  H      -4.834266     -0.478166      2.920096
  H      -4.804186     -2.052623      0.410896
  H      -5.177053     -2.663106      2.029409
  H      -2.706977     -3.185594     -0.437632
  H      -2.701318     -1.454157     -0.198858
  H      -0.381862     -2.443636     -0.675290
  H      -0.457826     -3.231099      0.898437
  H       0.578611     -1.256787      1.575544
  H      -0.120200     -0.294693      0.270168
  H      -2.122743      0.127411      1.449283
  H      -0.964810      0.081656      2.772189
  H      -1.476701     -2.370788      3.095186
  H      -2.827297     -1.306706      3.450849
  H      -9.584479      0.240046     10.473075
  H      -9.290838     -0.980778     11.730070
  H     -10.952329     -0.486896     11.342585
  H     -10.747024     -1.505371      9.052257
  H     -10.455231     -2.722786     10.303531
  H      -7.976416     -2.430133     10.016139
  H      -8.268366     -1.203878      8.761336
  H      -8.938448     -4.838057      6.689333
  H      -6.934032     -6.123037      5.934324
  H      -6.022083     -4.600972      6.127172
  H      -8.411385     -6.465740      3.842289
  H      -9.297128     -5.133144      4.546907
  H      -9.737489     -5.457229      2.036618
  H      -8.070181     -4.950382      1.757921
  H      -8.969924     -2.816274      1.660792
  H     -10.436971     -3.270267      2.529183
  H      -9.427235     -2.938231      4.680428
  H      -8.800257     -1.609500      3.716367
  H      -6.956303     -2.618805      4.970139
  H      -6.726295     -2.879423      3.244962
  H      -2.604072      4.150539      6.356938
  H      -1.317373      3.594535      5.267740
  H      -1.060717      3.578561      7.026512
  H      -2.860166      1.816313      7.273776
  H      -3.136951      1.842287      5.527664
  H      -0.492112      1.044204      6.880827
  H      -0.794381      1.051300      5.127292
  H      -2.763275     -2.502823      6.055873
  H      -0.090815     -3.763790      5.885683
  H      -1.107225     -3.840218      4.444608
  H      -2.941621     -4.275809      7.658228
  H      -2.592537     -5.991800      7.826676
  H      -0.752613     -3.623319      8.405738
  H      -1.234922     -4.936117      9.476429
  H       0.850185     -5.837017      8.950708
  H       1.031064     -4.824326      7.522886
  H      -0.682625     -7.361188      7.671788
  H       0.901182     -7.246349      6.904872
  H      -1.085451     -7.087507      5.321994
  H       0.096399     -5.808294      5.149804
  N      -4.447116     -2.796181      4.556572
  N      -4.678944     -1.744338      4.970697
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476549054792
  N      -3.124706     -3.935753      2.145161
  C      -2.716980     -5.003675      1.220645
  C      -2.519752     -6.304717      1.978718
  N      -3.659709     -6.544828      2.892721
  C      -4.908582     -6.886127      2.182682
  C      -6.090837     -6.572865      3.073916
  N      -5.968833     -5.208964      3.610206
  Mo     -4.069006     -4.539949      3.798113
  N      -2.993053     -5.418018      5.239984
  C      -3.505334     -6.793397      5.344102
  C      -3.342564     -7.503309      3.992086
  H      -4.568643     -6.789723      5.635629
  H      -2.981337     -7.365233      6.127666
  H      -3.994225     -8.388006      3.921287
  H      -2.306316     -7.843727      3.860349
  H      -6.992812     -6.695909      2.454377
  H      -6.166780     -7.332393      3.880627
  H      -4.962965     -6.259160      1.282052
  H      -4.909528     -7.945722      1.868381
  H      -1.756554     -4.781518      0.729396
  H      -3.449455     -5.141611      0.399655
  H      -1.627500     -6.211597      2.613054
  H      -2.373264     -7.153409      1.284172
  C      -2.579431      3.368352      2.481264
  C      -3.206829      3.215984      1.096860
  C      -4.678001      2.826901      1.135815
  O      -4.883950      1.579848      1.842129
  C      -4.695621      0.442481      1.098924
  O      -4.516070      0.426958     -0.115072
  N      -4.759755     -0.643798      1.910049
  C      -4.502947     -1.994493      1.462449
  C      -3.031275     -2.527047      1.623546
  C      -2.343420     -2.403153      0.236051
  C      -0.815983     -2.363017      0.320508
  C      -0.346976     -1.064921      1.012127
  C      -1.420680     -0.535505      1.977959
  C      -2.192185     -1.685433      2.627518
  C      -9.902325     -0.700725     10.944485
  C     -10.007845     -1.785715      9.873037
  C      -8.652699     -2.093469      9.266940
  O      -8.835747     -3.124587      8.267892
  C      -7.692350     -3.493933      7.609591
  O      -6.587994     -3.008800      7.820028
  N      -7.978583     -4.475374      6.709425
  C      -6.983718     -5.018332      5.808226
  C      -7.196816     -4.693317      4.304287
  C      -8.497457     -5.372992      3.816489
  C      -8.921141     -4.852974      2.442180
  C      -9.343502     -3.367177      2.532085
  C      -8.786359     -2.707214      3.802092
  C      -7.353567     -3.159266      4.087170
  C      -1.848067      3.402648      6.247970
  C      -2.405832      1.981620      6.309931
  C      -1.309935      0.950502      6.123766
  O      -1.914804     -0.357660      6.225236
  C      -1.086503     -1.405792      5.945790
  O       0.104018     -1.293988      5.668356
  N      -1.768560     -2.581395      6.037752
  C      -1.145346     -3.800429      5.566822
  C      -1.786394     -5.116459      6.044658
  C      -2.170623     -5.035138      7.537654
  C      -0.978130     -4.711218      8.452211
  C       0.302591     -5.491091      8.067898
  C      -0.023061     -6.672057      7.153700
  C      -0.679655     -6.211432      5.844280
  H      -3.092455      4.145655      3.068415
  H      -1.518497      3.646557      2.407649
  H      -2.640604      2.428310      3.046970
  H      -2.659052      2.464119      0.507065
  H      -3.134017      4.163958      0.537718
  H      -5.090730      2.737825      0.121684
  H      -5.265330      3.559870      1.707349
  H      -4.825141     -0.475769      2.911643
  H      -4.796430     -2.053916      0.404912
  H      -5.169115     -2.661135      2.024613
  H      -2.700063     -3.190462     -0.442942
  H      -2.695414     -1.458563     -0.207115
  H      -0.375784     -2.446251     -0.684611
  H      -0.449479     -3.232479      0.889842
  H       0.586862     -1.256257      1.563404
  H      -0.115038     -0.296748      0.257851
  H      -2.114835      0.126258      1.439708
  H      -0.955383      0.081030      2.761850
  H      -1.465685     -2.370870      3.086122
  H      -2.816548     -1.307902      3.444027
  H      -9.504298      0.235614     10.525291
  H      -9.234257     -1.011371     11.761860
  H     -10.886116     -0.480916     11.381179
  H     -10.695239     -1.465269      9.074033
  H     -10.427472     -2.707849     10.305961
  H      -7.942641     -2.451621     10.028994
  H      -8.212157     -1.204054      8.790202
  H      -8.937602     -4.803165      6.672639
  H      -6.935591     -6.114627      5.929391
  H      -6.018241     -4.595232      6.115334
  H      -8.404984     -6.466976      3.836762
  H      -9.294764     -5.136214      4.539341
  H      -9.736311     -5.466199      2.030331
  H      -8.070765     -4.955655      1.748818
  H      -8.977160     -2.824642      1.646734
  H     -10.441030     -3.279996      2.519778
  H      -9.427919     -2.938660      4.667495
  H      -8.805362     -1.611630      3.698408
  H      -6.957241     -2.612888      4.951441
  H      -6.729561     -2.879834      3.227012
  H      -2.649484      4.145081      6.364762
  H      -1.353061      3.594752      5.284347
  H      -1.109359      3.577145      7.044946
  H      -2.903028      1.808332      7.277426
  H      -3.170019      1.836593      5.529662
  H      -0.527222      1.049019      6.893318
  H      -0.826036      1.050803      5.139280
  H      -2.780125     -2.512889      6.079901
  H      -0.103913     -3.763360      5.908574
  H      -1.109855     -3.838418      4.460632
  H      -2.965415     -4.286189      7.663742
  H      -2.612155     -6.001287      7.828138
  H      -0.781603     -3.629846      8.422752
  H      -1.266494     -4.945812      9.488220
  H       0.823491     -5.841370      8.971248
  H       1.009459     -4.825303      7.546427
  H      -0.699910     -7.365686      7.681293
  H       0.887519     -7.246411      6.922712
  H      -1.091815     -7.087410      5.330235
  H       0.089616     -5.806472      5.166625
  N      -4.446485     -2.793900      4.548618
  N      -4.679383     -1.740993      4.959151
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476558875073
  N      -3.125078     -3.936996      2.141480
  C      -2.719525     -5.003641      1.214770
  C      -2.519766     -6.305416      1.971097
  N      -3.656857     -6.546492      2.888578
  C      -4.907508     -6.889020      2.182194
  C      -6.087421     -6.577272      3.077139
  N      -5.965641     -5.212720      3.611816
  Mo     -4.066220     -4.542683      3.795807
  N      -2.989324     -5.421406      5.237124
  C      -3.499008     -6.797922      5.339606
  C      -3.336172     -7.505437      3.986480
  H      -4.561941     -6.796360      5.632759
  H      -2.972675     -7.370156      6.121292
  H      -3.985309     -8.391916      3.914870
  H      -2.299106     -7.842912      3.853544
  H      -6.991072     -6.702264      2.460535
  H      -6.159647     -7.336319      3.884621
  H      -4.965380     -6.261890      1.281877
  H      -4.908082     -7.948560      1.867722
  H      -1.760371     -4.780431      0.721243
  H      -3.454192     -5.141009      0.395498
  H      -1.625468     -6.212940      2.602635
  H      -2.375591     -7.153405      1.275214
  C      -2.581456      3.365408      2.497517
  C      -3.204503      3.214493      1.110863
  C      -4.675970      2.826142      1.145258
  O      -4.883877      1.577955      1.848904
  C      -4.697281      0.441811      1.103296
  O      -4.516286      0.428458     -0.110560
  N      -4.760267     -0.645701      1.912495
  C      -4.504039     -1.995503      1.462528
  C      -3.032146     -2.527761      1.621921
  C      -2.345165     -2.401784      0.234400
  C      -0.817830     -2.360858      0.319096
  C      -0.350656     -1.061641      1.009532
  C      -1.423096     -0.535506      1.979127
  C      -2.192821     -1.687719      2.626787
  C      -9.891851     -0.663108     10.925316
  C      -9.997555     -1.752200      9.857991
  C      -8.642054     -2.063233      9.254296
  O      -8.824524     -3.100190      8.261275
  C      -7.680617     -3.476097      7.607563
  O      -6.575657     -2.992028      7.817208
  N      -7.968514     -4.459007      6.709515
  C      -6.974410     -5.007372      5.810933
  C      -7.193174     -4.695018      4.305342
  C      -8.493559     -5.381353      3.826280
  C      -8.923325     -4.871473      2.449986
  C      -9.349353     -3.386239      2.531370
  C      -8.789027     -2.716013      3.794535
  C      -7.354215     -3.162802      4.077660
  C      -1.878647      3.397896      6.265026
  C      -2.428648      1.973825      6.326773
  C      -1.327844      0.948405      6.137904
  O      -1.925820     -0.362750      6.241153
  C      -1.094858     -1.406751      5.954117
  O       0.093617     -1.289436      5.670462
  N      -1.771485     -2.585475      6.046367
  C      -1.145728     -3.800738      5.568921
  C      -1.782590     -5.120373      6.041710
  C      -2.164971     -5.047525      7.535707
  C      -0.971621     -4.727249      8.450428
  C       0.308876     -5.505319      8.061515
  C      -0.017235     -6.681070      7.140768
  C      -0.674098     -6.212655      5.834368
  H      -3.095402      4.143360      3.083124
  H      -1.519853      3.641675      2.427947
  H      -2.646646      2.425213      3.062645
  H      -2.655550      2.462425      0.522347
  H      -3.129272      4.162688      0.552370
  H      -5.086232      2.738907      0.129988
  H      -5.264446      3.558303      1.716675
  H      -4.827542     -0.479840      2.914317
  H      -4.798357     -2.053425      0.405115
  H      -5.169566     -2.663394      2.024094
  H      -2.701680     -3.188169     -0.445755
  H      -2.697684     -1.456482     -0.207007
  H      -0.376794     -2.444952     -0.685579
  H      -0.451464     -3.229693      0.889676
  H       0.586006     -1.249748      1.557090
  H      -0.124431     -0.292830      0.254173
  H      -2.118249      0.127449      1.443603
  H      -0.956776      0.078641      2.764252
  H      -1.465040     -2.373163      3.083315
  H      -2.816770     -1.312690      3.444808
  H      -9.493075      0.271353     10.502785
  H      -9.224171     -0.971384     11.743887
  H     -10.875658     -0.441091     11.360832
  H     -10.684163     -1.434577      9.057195
  H     -10.417978     -2.672347     10.294256
  H      -7.932202     -2.416366     10.018913
  H      -8.201708     -1.176462      8.772439
  H      -8.928827     -4.782871      6.671514
  H      -6.921086     -6.102522      5.940880
  H      -6.009682     -4.578288      6.111824
  H      -8.398068     -6.474960      3.853646
  H      -9.289411     -5.142037      4.549913
  H      -9.738268     -5.489533      2.045001
  H      -8.075245     -4.976399      1.754238
  H      -8.988094     -2.848853      1.640821
  H     -10.447137     -3.302124      2.522889
  H      -9.426864     -2.942893      4.663859
  H      -8.811054     -1.621230      3.683327
  H      -6.956361     -2.609317      4.936685
  H      -6.733718     -2.888004      3.213511
  H      -2.683786      4.135952      6.383870
  H      -1.386394      3.593477      5.300640
  H      -1.139653      3.575736      7.060949
  H      -2.923430      1.796967      7.294834
  H      -3.193280      1.825677      5.547661
  H      -0.543574      1.050847      6.905402
  H      -0.847125      1.051010      5.152136
  H      -2.782988     -2.521776      6.095879
  H      -0.103607     -3.762256      5.908390
  H      -1.112759     -3.833856      4.462528
  H      -2.960367     -4.300241      7.667556
  H      -2.604813     -6.015686      7.821747
  H      -0.775533     -3.645745      8.425061
  H      -1.258978     -4.965736      9.485801
  H       0.830176     -5.860575      8.962677
  H       1.015521     -4.836651      7.543364
  H      -0.694001     -7.377535      7.664663
  H       0.893099     -7.254364      6.906158
  H      -1.085093     -7.085610      5.314001
  H       0.095162     -5.802143      5.160134
  N      -4.444980     -2.797109      4.546310
  N      -4.678432     -1.743825      4.955296
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476563114536
  N      -3.124852     -3.938211      2.136379
  C      -2.719660     -5.006558      1.211569
  C      -2.521080     -6.307152      1.970096
  N      -3.658490     -6.545618      2.887801
  C      -4.909403     -6.887976      2.181788
  C      -6.088608     -6.575007      3.077072
  N      -5.966212     -5.209817      3.610151
  Mo     -4.066669     -4.540229      3.791808
  N      -2.991503     -5.417795      5.235450
  C      -3.501392     -6.794082      5.339411
  C      -3.338979     -7.503323      3.987075
  H      -4.564268     -6.792041      5.632881
  H      -2.974835     -7.365702      6.121417
  H      -3.989105     -8.389167      3.916431
  H      -2.302298     -7.842228      3.854844
  H      -6.992844     -6.700853      2.461573
  H      -6.160074     -7.332972      3.885602
  H      -4.967207     -6.261423      1.281069
  H      -4.910526     -7.947754      1.868098
  H      -1.760152     -4.784685      0.718104
  H      -3.453939     -5.144829      0.392095
  H      -1.626827     -6.214523      2.601695
  H      -2.377644     -7.156359      1.275554
  C      -2.574384      3.361886      2.506336
  C      -3.189414      3.213631      1.115850
  C      -4.661656      2.827554      1.141004
  O      -4.875005      1.578759      1.841839
  C      -4.687081      0.443274      1.095591
  O      -4.502616      0.431060     -0.117759
  N      -4.753732     -0.644927      1.903485
  C      -4.499333     -1.994802      1.452894
  C      -3.028811     -2.529874      1.615090
  C      -2.339576     -2.407446      0.228386
  C      -0.812348     -2.370262      0.315604
  C      -0.343455     -1.070369      1.003384
  C      -1.415622     -0.540735      1.971573
  C      -2.188948     -1.690163      2.619771
  C      -9.890384     -0.671517     10.934350
  C      -9.994869     -1.758320      9.864613
  C      -8.639120     -2.066212      9.259832
  O      -8.820281     -3.102516      8.266024
  C      -7.676055     -3.476030      7.611409
  O      -6.571603     -2.991311      7.821979
  N      -7.963427     -4.457039      6.711137
  C      -6.969542     -5.003447      5.811107
  C      -7.192878     -4.692762      4.305966
  C      -8.493240     -5.381712      3.830813
  C      -8.928500     -4.872759      2.455826
  C      -9.357133     -3.388349      2.538167
  C      -8.793501     -2.716475      3.798953
  C      -7.357080     -3.160844      4.077655
  C      -1.896626      3.401146      6.268992
  C      -2.443239      1.975791      6.332561
  C      -1.340803      0.952895      6.139862
  O      -1.934539     -0.359852      6.247750
  C      -1.103080     -1.401438      5.954005
  O       0.083076     -1.281087      5.661937
  N      -1.776294     -2.581930      6.048573
  C      -1.149138     -3.795649      5.569025
  C      -1.784920     -5.116280      6.040152
  C      -2.167073     -5.044992      7.534285
  C      -0.973775     -4.724794      8.449012
  C       0.306626     -5.502889      8.059975
  C      -0.019491     -6.677754      7.138155
  C      -0.675632     -6.207763      5.831981
  H      -3.090066      4.140564      3.089410
  H      -1.511733      3.635763      2.443393
  H      -2.645216      2.421374      3.070282
  H      -2.638183      2.461253      0.529905
  H      -3.109138      4.162274      0.558831
  H      -5.065942      2.742005      0.123158
  H      -5.252555      3.559862      1.709762
  H      -4.824368     -0.480046      2.905276
  H      -4.791628     -2.051562      0.394844
  H      -5.167195     -2.661806      2.012688
  H      -2.697197     -3.193560     -0.451510
  H      -2.688880     -1.461592     -0.214445
  H      -0.369491     -2.458270     -0.687973
  H      -0.449028     -3.238475      0.889133
  H       0.593024     -1.258576      1.551225
  H      -0.116302     -0.303412      0.246406
  H      -2.108634      0.123150      1.434408
  H      -0.948808      0.073281      2.756496
  H      -1.463693     -2.376697      3.078575
  H      -2.813153     -1.312164      3.436276
  H      -9.492574      0.264326     10.513964
  H      -9.222321     -0.981023     11.752163
  H     -10.874430     -0.451554     11.370311
  H     -10.682118     -1.439896      9.064664
  H     -10.413882     -2.680074     10.298837
  H      -7.928094     -2.418442     10.023805
  H      -8.200862     -1.178153      8.778385
  H      -8.923995     -4.780064      6.671835
  H      -6.912062     -6.098339      5.941869
  H      -6.005412     -4.571283      6.109247
  H      -8.395413     -6.475163      3.858102
  H      -9.287513     -5.143934      4.556691
  H      -9.743598     -5.492443      2.053653
  H      -8.082657     -4.976044      1.757166
  H      -9.000159     -2.850682      1.646054
  H     -10.455111     -3.306352      2.533648
  H      -9.427984     -2.943854      4.670606
  H      -8.817721     -1.621796      3.687180
  H      -6.957623     -2.606286      4.935216
  H      -6.739561     -2.885579      3.211592
  H      -2.702999      4.137354      6.391071
  H      -1.408543      3.598069      5.302784
  H      -1.155032      3.580469      7.062192
  H      -2.934061      1.797931      7.302443
  H      -3.210402      1.826072      5.556292
  H      -0.553277      1.058520      6.903604
  H      -0.864785      1.055339      5.151781
  H      -2.787722     -2.521564      6.102820
  H      -0.107035     -3.757095      5.908772
  H      -1.115623     -3.826926      4.462617
  H      -2.962847     -4.298308      7.667178
  H      -2.606208     -6.013722      7.819543
  H      -0.777725     -3.643257      8.423747
  H      -1.261196     -4.963288      9.484373
  H       0.827718     -5.858900      8.960953
  H       1.013515     -4.833969      7.542430
  H      -0.696911     -7.374368      7.661051
  H       0.890637     -7.251324      6.903408
  H      -1.086011     -7.080086      5.310054
  H       0.093948     -5.795970      5.158856
  N      -4.444689     -2.792732      4.538196
  N      -4.677395     -1.738160      4.943822
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476567551039
  N      -3.123801     -3.940306      2.134421
  C      -2.717189     -5.009019      1.210669
  C      -2.519147     -6.309102      1.970058
  N      -3.657355     -6.547192      2.886823
  C      -4.907963     -6.889275      2.180065
  C      -6.087481     -6.576731      3.075071
  N      -5.964931     -5.211710      3.608690
  Mo     -4.065915     -4.541617      3.789997
  N      -2.992259     -5.419037      5.235079
  C      -3.501011     -6.795746      5.338647
  C      -3.338624     -7.504881      3.986238
  H      -4.563762     -6.794864      5.632523
  H      -2.973642     -7.367351      6.120177
  H      -3.989584     -8.390148      3.915746
  H      -2.302275     -7.844761      3.854068
  H      -6.991585     -6.702279      2.459308
  H      -6.159192     -7.334871      3.883379
  H      -4.965337     -6.262195      1.279686
  H      -4.908910     -7.948875      1.865757
  H      -1.757239     -4.786991      0.718224
  H      -3.450391     -5.148118      0.390370
  H      -1.625598     -6.216047      2.602614
  H      -2.374927     -7.158662      1.276110
  C      -2.576406      3.357650      2.517165
  C      -3.187214      3.211356      1.124695
  C      -4.659684      2.825994      1.144478
  O      -4.875534      1.576362      1.842950
  C      -4.685765      0.441794      1.095819
  O      -4.498980      0.431037     -0.117224
  N      -4.752326     -0.647250      1.902499
  C      -4.498068     -1.996521      1.450319
  C      -3.027682     -2.532181      1.612265
  C      -2.339359     -2.410784      0.224872
  C      -0.812109     -2.372239      0.310517
  C      -0.343377     -1.071553      0.996878
  C      -1.414731     -0.542399      1.966163
  C      -2.186631     -1.691970      2.615668
  C      -9.869564     -0.653868     10.931499
  C      -9.978270     -1.740993      9.862568
  C      -8.624241     -2.053134      9.255981
  O      -8.809446     -3.090501      8.264140
  C      -7.667152     -3.467242      7.607884
  O      -6.560859     -2.986224      7.817488
  N      -7.958180     -4.448468      6.709093
  C      -6.966579     -4.999525      5.809511
  C      -7.191439     -4.693298      4.303771
  C      -8.491945     -5.383807      3.831326
  C      -8.928770     -4.878186      2.455602
  C      -9.357863     -3.393797      2.534775
  C      -8.792731     -2.718518      3.793062
  C      -7.355977     -3.161996      4.071315
  C      -1.922151      3.399201      6.284462
  C      -2.464867      1.972254      6.345692
  C      -1.359931      0.952868      6.148844
  O      -1.948471     -0.362097      6.259326
  C      -1.115430     -1.400107      5.957787
  O       0.068242     -1.275145      5.657528
  N      -1.783523     -2.583361      6.054064
  C      -1.152988     -3.794342      5.572062
  C      -1.786130     -5.117238      6.040129
  C      -2.167581     -5.049821      7.534675
  C      -0.974364     -4.730040      8.449473
  C       0.306663     -5.505969      8.058255
  C      -0.018447     -6.679075      7.133926
  C      -0.675198     -6.206472      5.829040
  H      -3.093222      4.136293      3.099266
  H      -1.513364      3.630846      2.457711
  H      -2.649571      2.416754      3.080184
  H      -2.634415      2.459450      0.539628
  H      -3.104680      4.160631      0.569090
  H      -5.060386      2.741691      0.125089
  H      -5.252368      3.557838      1.711983
  H      -4.824186     -0.483717      2.904496
  H      -4.790064     -2.051818      0.392116
  H      -5.166137     -2.664254      2.008974
  H      -2.697045     -3.197761     -0.454009
  H      -2.689486     -1.465538     -0.218607
  H      -0.370343     -2.460627     -0.693541
  H      -0.446976     -3.239684      0.883981
  H       0.593928     -1.258971      1.543553
  H      -0.117809     -0.304557      0.239499
  H      -2.109068      0.120640      1.429534
  H      -0.947578      0.072489      2.750220
  H      -1.460679     -2.378335      3.073650
  H      -2.809984     -1.313969      3.432767
  H      -9.469080      0.280397     10.510212
  H      -9.201920     -0.964897     11.749051
  H     -10.852609     -0.430461     11.368019
  H     -10.665700     -1.421203      9.063321
  H     -10.399201     -2.661410     10.297774
  H      -7.912758     -2.405644     10.019393
  H      -8.184684     -1.166944      8.772272
  H      -8.920098     -4.767521      6.670075
  H      -6.910238     -6.094067      5.943915
  H      -6.001244     -4.568079      6.104639
  H      -8.393621     -6.477129      3.861029
  H      -9.285773     -5.144732      4.557268
  H      -9.744065     -5.499123      2.055766
  H      -8.083646     -4.982712      1.756277
  H      -9.002252     -2.858324      1.640818
  H     -10.455864     -3.312223      2.531507
  H      -9.426122     -2.943593      4.666113
  H      -8.817210     -1.624152      3.678359
  H      -6.955779     -2.605177      4.927062
  H      -6.739229     -2.889058      3.203946
  H      -2.730226      4.132848      6.410599
  H      -1.437074      3.599998      5.317568
  H      -1.179019      3.578358      7.076264
  H      -2.953271      1.791024      7.316202
  H      -3.233179      1.822174      5.570583
  H      -0.569930      1.061462      6.909630
  H      -0.887813      1.056643      5.159064
  H      -2.794925     -2.528219      6.114265
  H      -0.111204     -3.754934      5.912970
  H      -1.118027     -3.822801      4.465673
  H      -2.964533     -4.304793      7.669770
  H      -2.605041     -6.019902      7.817902
  H      -0.779485     -3.648245      8.426306
  H      -1.261187     -4.971044      9.484427
  H       0.828623     -5.863350      8.958162
  H       1.012566     -4.835199      7.541777
  H      -0.695235     -7.377542      7.655186
  H       0.892175     -7.251231      6.897635
  H      -1.084479     -7.077825      5.304667
  H       0.093816     -5.791804      5.157046
  N      -4.445019     -2.793230      4.534233
  N      -4.678816     -1.738147      4.937833
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476572533767
  N      -3.122246     -3.944724      2.129448
  C      -2.716130     -5.014668      1.206889
  C      -2.518527     -6.313740      1.967919
  N      -3.656684     -6.549969      2.885233
  C      -4.907889     -6.891738      2.179369
  C      -6.086618     -6.578330      3.075040
  N      -5.962779     -5.213061      3.607824
  Mo     -4.063745     -4.543195      3.786385
  N      -2.991218     -5.419726      5.233121
  C      -3.499172     -6.796667      5.337358
  C      -3.338007     -7.506799      3.985320
  H      -4.561616     -6.796544      5.632259
  H      -2.970709     -7.367873      6.118489
  H      -3.990003     -8.391448      3.916374
  H      -2.302170     -7.847896      3.852501
  H      -6.991298     -6.703739      2.460094
  H      -6.158105     -7.335896      3.883875
  H      -4.965490     -6.264801      1.278915
  H      -4.909453     -7.951412      1.865279
  H      -1.756327     -4.793536      0.713820
  H      -3.449583     -5.154681      0.386975
  H      -1.624895     -6.220253      2.600315
  H      -2.374828     -7.164381      1.275187
  C      -2.581106      3.356407      2.529814
  C      -3.187597      3.211310      1.135386
  C      -4.659527      2.823769      1.149905
  O      -4.875626      1.572398      1.845125
  C      -4.682350      0.439674      1.096129
  O      -4.493392      0.431840     -0.116623
  N      -4.748753     -0.651164      1.900309
  C      -4.494842     -1.999413      1.444953
  C      -3.024874     -2.537107      1.606070
  C      -2.337700     -2.417806      0.217807
  C      -0.810445     -2.379920      0.302185
  C      -0.340749     -1.077919      0.985182
  C      -1.409627     -0.548597      1.957118
  C      -2.181300     -1.697433      2.607918
  C      -9.848608     -0.629838     10.924504
  C      -9.960862     -1.719473      9.858607
  C      -8.608451     -2.035923      9.250617
  O      -8.797148     -3.076096      8.262474
  C      -7.656562     -3.456114      7.604997
  O      -6.549006     -2.976941      7.812223
  N      -7.950562     -4.438909      6.709005
  C      -6.961500     -4.993995      5.809182
  C      -7.188561     -4.692478      4.302784
  C      -8.489622     -5.384287      3.833893
  C      -8.928621     -4.882220      2.457520
  C      -9.357893     -3.397750      2.533423
  C      -8.790313     -2.718865      3.788668
  C      -7.353168     -3.161790      4.065722
  C      -1.958921      3.396299      6.312214
  C      -2.494865      1.966483      6.365659
  C      -1.384967      0.953298      6.164788
  O      -1.966432     -0.365040      6.272907
  C      -1.129593     -1.397745      5.964433
  O       0.052605     -1.266394      5.660937
  N      -1.791523     -2.584474      6.058439
  C      -1.156048     -3.791766      5.573948
  C      -1.785599     -5.117599      6.038495
  C      -2.165976     -5.054811      7.533659
  C      -0.972491     -4.736222      8.448337
  C       0.308473     -5.511252      8.055166
  C      -0.016270     -6.681355      7.126938
  C      -0.672702     -6.203982      5.823656
  H      -3.100045      4.134262      3.111060
  H      -1.518071      3.630444      2.473658
  H      -2.655120      2.415058      3.091957
  H      -2.631841      2.461187      0.550833
  H      -3.104702      4.161566      0.581499
  H      -5.056667      2.740798      0.129010
  H      -5.255268      3.553597      1.716742
  H      -4.822223     -0.490302      2.902709
  H      -4.786643     -2.051856      0.386555
  H      -5.163447     -2.668251      2.001703
  H      -2.696496     -3.205437     -0.459734
  H      -2.687339     -1.472849     -0.226671
  H      -0.369422     -2.470864     -0.702004
  H      -0.444820     -3.246091      0.877274
  H       0.598655     -1.263841      1.528750
  H      -0.118604     -0.311494      0.226215
  H      -2.104963      0.114960      1.422380
  H      -0.940586      0.065825      2.740459
  H      -1.455505     -2.384638      3.064890
  H      -2.803287     -1.318600      3.425633
  H      -9.446161      0.302351     10.500394
  H      -9.181070     -0.940114     11.742434
  H     -10.830783     -0.402887     11.361147
  H     -10.648858     -1.400448      9.059515
  H     -10.382962     -2.638073     10.296600
  H      -7.896190     -2.387019     10.013920
  H      -8.168212     -1.152066      8.763224
  H      -8.913743     -4.754266      6.670396
  H      -6.905910     -6.088111      5.947474
  H      -5.994929     -4.562907      6.100703
  H      -8.391143     -6.477507      3.866268
  H      -9.282603     -5.143404      4.560177
  H      -9.744456     -5.504356      2.060636
  H      -8.084623     -4.988239      1.757076
  H      -9.004056     -2.864766      1.637278
  H     -10.455913     -3.316366      2.532055
  H      -9.422144     -2.941142      4.663594
  H      -8.814791     -1.624848      3.670677
  H      -6.951587     -2.602598      4.919249
  H      -6.737632     -2.891701      3.196555
  H      -2.770573      4.125267      6.442486
  H      -1.474928      3.604838      5.346443
  H      -1.216608      3.574589      7.104981
  H      -2.982939      1.778068      7.334975
  H      -3.261965      1.816521      5.589334
  H      -0.594695      1.064238      6.925008
  H      -0.914415      1.061805      5.174771
  H      -2.802937     -2.536043      6.123037
  H      -0.114641     -3.750654      5.916083
  H      -1.119998     -3.816827      4.467610
  H      -2.963806     -4.311243      7.671417
  H      -2.602036     -6.026228      7.814498
  H      -0.777707     -3.654346      8.426946
  H      -1.258876     -4.979088      9.482974
  H       0.830262     -5.871482      8.954046
  H       1.014543     -4.839012      7.540804
  H      -0.693114     -7.381829      7.645431
  H       0.894517     -7.252451      6.888803
  H      -1.080314     -7.073357      5.294748
  H       0.096332     -5.785063      5.154315
  N      -4.442834     -2.792430      4.525725
  N      -4.677523     -1.735795      4.925035
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476575732143
  N      -3.120053     -3.950654      2.122625
  C      -2.714338     -5.022744      1.202410
  C      -2.517716     -6.320171      1.966332
  N      -3.656202     -6.553514      2.883992
  C      -4.907771     -6.895336      2.178854
  C      -6.085893     -6.580118      3.074636
  N      -5.960745     -5.214213      3.605498
  Mo     -4.061535     -4.544659      3.781218
  N      -2.990670     -5.419408      5.230523
  C      -3.497648     -6.796553      5.336667
  C      -3.338214     -7.508830      3.985544
  H      -4.559670     -6.796881      5.633085
  H      -2.967632     -7.366670      6.117557
  H      -3.991645     -8.392586      3.918828
  H      -2.303072     -7.851841      3.852260
  H      -6.991039     -6.705795      2.460435
  H      -6.157395     -7.336483      3.884586
  H      -4.965292     -6.269312      1.277760
  H      -4.910007     -7.955355      1.865910
  H      -1.754453     -4.803298      0.708764
  H      -3.447886     -5.164139      0.382808
  H      -1.624151     -6.225828      2.598732
  H      -2.374524     -7.172605      1.275699
  C      -2.581107      3.348697      2.552959
  C      -3.182000      3.208985      1.155576
  C      -4.653782      2.820744      1.162583
  O      -4.872000      1.566418      1.851692
  C      -4.675608      0.436854      1.098682
  O      -4.483734      0.434017     -0.113694
  N      -4.743057     -0.657086      1.898320
  C      -4.490529     -2.003628      1.437423
  C      -3.021120     -2.544086      1.596604
  C      -2.336304     -2.428044      0.206722
  C      -0.808863     -2.391248      0.288448
  C      -0.337393     -1.087571      0.966847
  C      -1.403003     -0.557018      1.941801
  C      -2.173958     -1.704563      2.595563
  C      -9.820791     -0.601976     10.915776
  C      -9.937921     -1.694491      9.853448
  C      -8.587541     -2.016754      9.243999
  O      -8.781014     -3.059874      8.259874
  C      -7.642830     -3.444468      7.600764
  O      -6.533754     -2.966861      7.803604
  N      -7.941035     -4.429499      6.708697
  C      -6.955564     -4.988751      5.807603
  C      -7.185626     -4.691601      4.300769
  C      -8.487531     -5.384812      3.836366
  C      -8.929939     -4.886167      2.459798
  C      -9.359618     -3.401685      2.533136
  C      -8.788501     -2.719345      3.784907
  C      -7.350647     -3.161599      4.059310
  C      -2.008699      3.393675      6.346480
  C      -2.535665      1.960211      6.389258
  C      -1.419529      0.955539      6.180426
  O      -1.991655     -0.367221      6.284731
  C      -1.149354     -1.393054      5.968512
  O       0.031233     -1.253236      5.662218
  N      -1.802921     -2.584301      6.060697
  C      -1.160682     -3.787236      5.574578
  C      -1.785654     -5.116142      6.036073
  C      -2.164978     -5.057613      7.531842
  C      -0.971277     -4.738695      8.445946
  C       0.310003     -5.512598      8.051388
  C      -0.013943     -6.680431      7.119961
  C      -0.670120     -6.199109      5.818050
  H      -3.102102      4.124625      3.135015
  H      -1.517771      3.622716      2.502009
  H      -2.657524      2.405366      3.111443
  H      -2.623572      2.461508      0.570167
  H      -3.097208      4.161550      0.605930
  H      -5.046709      2.741878      0.139761
  H      -5.252204      3.547915      1.729982
  H      -4.818022     -0.500712      2.901406
  H      -4.782260     -2.051208      0.378791
  H      -5.160016     -2.674091      1.991252
  H      -2.697149     -3.216590     -0.468668
  H      -2.685531     -1.483520     -0.239012
  H      -0.369384     -2.485591     -0.716133
  H      -0.442727     -3.255814      0.865634
  H       0.604496     -1.271653      1.506769
  H      -0.119012     -0.322524      0.205363
  H      -2.099631      0.106469      1.408714
  H      -0.931363      0.057558      2.723484
  H      -1.447867     -2.392361      3.051179
  H      -2.793735     -1.324397      3.414365
  H      -9.415573      0.327500     10.488324
  H      -9.153499     -0.911777     11.734087
  H     -10.801751     -0.370251     11.352656
  H     -10.626400     -1.375942      9.054572
  H     -10.361912     -2.610611     10.294811
  H      -7.874794     -2.367176     10.007156
  H      -8.145749     -1.135800      8.752788
  H      -8.905493     -4.741176      6.671695
  H      -6.901194     -6.082486      5.949426
  H      -5.987420     -4.558404      6.094954
  H      -8.388760     -6.477917      3.871193
  H      -9.279040     -5.142307      4.563752
  H      -9.746487     -5.509587      2.066391
  H      -8.087624     -4.993389      1.757544
  H      -9.008536     -2.870943      1.634584
  H     -10.457664     -3.320674      2.534778
  H      -9.417905     -2.939015      4.662247
  H      -8.813191     -1.625668      3.663852
  H      -6.946853     -2.599973      4.910177
  H      -6.737245     -2.894354      3.187704
  H      -2.824802      4.116323      6.483962
  H      -1.527480      3.613245      5.381747
  H      -1.266321      3.570154      7.139568
  H      -3.021798      1.761525      7.357523
  H      -3.302380      1.811129      5.612387
  H      -0.627946      1.068599      6.939002
  H      -0.952527      1.071491      5.189660
  H      -2.814288     -2.544396      6.130193
  H      -0.119801     -3.742787      5.918050
  H      -1.123450     -3.809757      4.468331
  H      -2.964162     -4.315959      7.671994
  H      -2.598890     -6.030429      7.811025
  H      -0.777199     -3.656674      8.425173
  H      -1.256901     -4.982388      9.480594
  H       0.831655     -5.874905      8.949535
  H       1.016019     -4.838983      7.538707
  H      -0.690523     -7.382895      7.636071
  H       0.897267     -7.250212      6.880342
  H      -1.075530     -7.066749      5.284601
  H       0.098940     -5.775603      5.151602
  N      -4.440464     -2.790820      4.513962
  N      -4.676458     -1.732258      4.907590
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6558.463228313451
  N      -3.120974     -3.953150      2.120381
  C      -2.715553     -5.026305      1.201314
  C      -2.518936     -6.322900      1.966637
  N      -3.657142     -6.555042      2.884959
  C      -4.909010     -6.897369      2.180698
  C      -6.086618     -6.581059      3.076733
  N      -5.960996     -5.214693      3.606146
  Mo     -4.061523     -4.545059      3.780190
  N      -2.989274     -5.418269      5.229526
  C      -3.495734     -6.795461      5.337757
  C      -3.338811     -7.509418      3.987205
  H      -4.557215     -6.795690      5.636129
  H      -2.964095     -7.364676      6.118174
  H      -3.993283     -8.392521      3.922539
  H      -2.304274     -7.853836      3.852754
  H      -6.992077     -6.707091      2.463056
  H      -6.157908     -7.336641      3.887438
  H      -4.966879     -6.272203      1.279036
  H      -4.911572     -7.957696      1.868812
  H      -1.755772     -4.807656      0.707140
  H      -3.449380     -5.168415      0.382117
  H      -1.625094     -6.227885      2.598549
  H      -2.376129     -7.176291      1.277106
  C      -2.578544      3.347925      2.559404
  C      -3.180818      3.210677      1.162337
  C      -4.652294      2.821216      1.170204
  O      -4.869258      1.565583      1.857375
  C      -4.672354      0.437458      1.102305
  O      -4.481050      0.437039     -0.110145
  N      -4.740569     -0.658152      1.899624
  C      -4.489363     -2.003893      1.435585
  C      -3.020528     -2.547066      1.593277
  C      -2.337314     -2.432703      0.202365
  C      -0.809694     -2.396865      0.282135
  C      -0.336676     -1.092853      0.958750
  C      -1.399744     -0.561842      1.936265
  C      -2.170361     -1.709082      2.590950
  C      -9.824003     -0.592779     10.907270
  C      -9.939492     -1.689452      9.849062
  C      -8.589104     -2.009788      9.238721
  O      -8.781160     -3.056524      8.258075
  C      -7.643159     -3.439180      7.597607
  O      -6.535505     -2.956303      7.795604
  N      -7.939550     -4.429507      6.710777
  C      -6.954263     -4.987638      5.808774
  C      -7.185553     -4.691868      4.301749
  C      -8.487485     -5.386314      3.839262
  C      -8.931426     -4.889550      2.462498
  C      -9.361919     -3.405199      2.534628
  C      -8.790142     -2.721227      3.785207
  C      -7.351728     -3.162276      4.058686
  C      -2.015538      3.394244      6.362649
  C      -2.541794      1.960280      6.398336
  C      -1.424801      0.957014      6.187077
  O      -1.996363     -0.366355      6.286211
  C      -1.151927     -1.390808      5.971243
  O       0.029372     -1.249120      5.668667
  N      -1.804492     -2.582843      6.059414
  C      -1.160610     -3.784523      5.572473
  C      -1.783485     -5.114486      6.033745
  C      -2.160654     -5.057232      7.530172
  C      -0.965554     -4.738255      8.442420
  C       0.315085     -5.512462      8.046124
  C      -0.010155     -6.679451      7.114023
  C      -0.667283     -6.196256      5.813340
  H      -3.099555      4.122098      3.143721
  H      -1.515498      3.622941      2.507855
  H      -2.653491      2.403350      3.116016
  H      -2.622409      2.465029      0.574620
  H      -3.097547      4.164518      0.614691
  H      -5.046289      2.743964      0.147669
  H      -5.250593      3.546995      1.739525
  H      -4.815324     -0.504005      2.903134
  H      -4.781051     -2.048273      0.376811
  H      -5.159769     -2.674856      1.987710
  H      -2.699615     -3.221580     -0.471852
  H      -2.686295     -1.488295     -0.243765
  H      -0.371434     -2.492464     -0.722833
  H      -0.443512     -3.261049      0.859868
  H       0.606818     -1.276465      1.496026
  H      -0.120550     -0.328249      0.196161
  H      -2.096838      0.102502      1.404944
  H      -0.925918      0.051782      2.717387
  H      -1.443860     -2.397958      3.044368
  H      -2.788162     -1.329112      3.411358
  H      -9.421830      0.336281     10.475945
  H      -9.154922     -0.897668     11.725993
  H     -10.805056     -0.362132     11.344486
  H     -10.630175     -1.375845      9.050125
  H     -10.360055     -2.605258     10.294381
  H      -7.874374     -2.356156     10.001885
  H      -8.150305     -1.129111      8.744364
  H      -8.902971     -4.744738      6.676813
  H      -6.898925     -6.081215      5.951210
  H      -5.986306     -4.556084      6.095097
  H      -8.388196     -6.479345      3.875285
  H      -9.278306     -5.143219      4.567199
  H      -9.747958     -5.513924      2.070567
  H      -8.089669     -4.997066      1.759614
  H      -9.011819     -2.875171      1.635265
  H     -10.460012     -3.324793      2.537063
  H      -9.418604     -2.940364      4.663359
  H      -8.815578     -1.627689      3.663028
  H      -6.947413     -2.599404      4.908463
  H      -6.739409     -2.895752      3.186074
  H      -2.832126      4.115872      6.502651
  H      -1.533392      3.618676      5.399520
  H      -1.274040      3.567372      7.157317
  H      -3.029237      1.757181      7.364986
  H      -3.307209      1.814066      5.619678
  H      -0.634215      1.067893      6.947029
  H      -0.956785      1.076688      5.197187
  H      -2.815979     -2.544171      6.127861
  H      -0.119558     -3.738371      5.915169
  H      -1.124627     -3.806766      4.466190
  H      -2.959860     -4.315909      7.671961
  H      -2.593789     -6.030299      7.809625
  H      -0.771281     -3.656258      8.421079
  H      -1.249605     -4.981588      9.477574
  H       0.837346     -5.875630      8.943574
  H       1.020891     -4.838838      7.533174
  H      -0.686288     -7.382340      7.630123
  H       0.900733     -7.249106      6.872904
  H      -1.072414     -7.062868      5.278022
  H       0.101474     -5.770847      5.147710
  N      -4.439950     -2.790118      4.510489
  N      -4.676799     -1.730911      4.902131
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476572922202
  N      -3.123119     -3.955401      2.117814
  C      -2.719302     -5.029549      1.199353
  C      -2.522114     -6.325436      1.965821
  N      -3.659164     -6.556482      2.885943
  C      -4.911712     -6.899952      2.183638
  C      -6.088266     -6.582285      3.080552
  N      -5.962168     -5.215289      3.607668
  Mo     -4.062054     -4.545238      3.779216
  N      -2.987275     -5.416674      5.227766
  C      -3.492449     -6.794219      5.338628
  C      -3.339335     -7.509908      3.988594
  H      -4.553013     -6.794440      5.640296
  H      -2.957858     -7.362146      6.117844
  H      -3.994335     -8.392712      3.926494
  H      -2.305357     -7.855305      3.851985
  H      -6.994382     -6.708990      2.467938
  H      -6.158767     -7.336883      3.892268
  H      -4.970790     -6.276217      1.281071
  H      -4.914629     -7.960767      1.873481
  H      -1.760064     -4.812164      0.703562
  H      -3.454483     -5.171797      0.381470
  H      -1.627288     -6.229562      2.596204
  H      -2.380376     -7.179942      1.277455
  C      -2.570447      3.347596      2.560210
  C      -3.177911      3.214131      1.164862
  C      -4.649231      2.823845      1.177730
  O      -4.863994      1.567155      1.863787
  C      -4.667700      0.440273      1.106538
  O      -4.478669      0.442274     -0.106164
  N      -4.737749     -0.657132      1.901411
  C      -4.488325     -2.002234      1.434070
  C      -3.020306     -2.549701      1.590314
  C      -2.338394     -2.436448      0.198613
  C      -0.810478     -2.403423      0.276818
  C      -0.334778     -1.100363      0.953430
  C      -1.395138     -0.568315      1.933363
  C      -2.166333     -1.715431      2.587752
  C      -9.831518     -0.583300     10.896627
  C      -9.944913     -1.684539      9.842861
  C      -8.594060     -2.002894      9.232843
  O      -8.784080     -3.053140      8.255264
  C      -7.646104     -3.433978      7.594109
  O      -6.540451     -2.944074      7.785777
  N      -7.939818     -4.431686      6.714512
  C      -6.954170     -4.987124      5.811134
  C      -7.186465     -4.692809      4.303714
  C      -8.487846     -5.390044      3.843726
  C      -8.934135     -4.896406      2.466598
  C      -9.367016     -3.412551      2.537041
  C      -8.795030     -2.725854      3.786034
  C      -7.355460     -3.164057      4.058290
  C      -2.018677      3.395880      6.383694
  C      -2.545694      1.961817      6.409070
  C      -1.428581      0.959047      6.195448
  O      -2.001415     -0.364234      6.286608
  C      -1.154451     -1.387816      5.975522
  O       0.027941     -1.244239      5.678440
  N      -1.806162     -2.580530      6.058616
  C      -1.160518     -3.780660      5.569990
  C      -1.780410     -5.112227      6.030409
  C      -2.154652     -5.057718      7.527787
  C      -0.957589     -4.737537      8.437239
  C       0.323162     -5.510092      8.037500
  C      -0.003026     -6.676628      7.104994
  C      -0.663048     -6.192089      5.806325
  H      -3.089609      4.119529      3.148937
  H      -1.507707      3.623040      2.505520
  H      -2.642987      2.401230      3.114238
  H      -2.621491      2.470639      0.572640
  H      -3.097493      4.169602      0.619703
  H      -5.047487      2.748460      0.156715
  H      -5.245302      3.548547      1.750806
  H      -4.811533     -0.505103      2.905479
  H      -4.779449     -2.042574      0.374983
  H      -5.160534     -2.673203      1.984015
  H      -2.702902     -3.224611     -0.475227
  H      -2.686118     -1.491370     -0.246972
  H      -0.373162     -2.499600     -0.728398
  H      -0.445997     -3.268358      0.854558
  H       0.609795     -1.284973      1.488464
  H      -0.119435     -0.336077      0.190262
  H      -2.091645      0.097752      1.403690
  H      -0.918785      0.043202      2.714598
  H      -1.439595     -2.406513      3.037679
  H      -2.781636     -1.336603      3.410636
  H      -9.432275      0.345262     10.461244
  H      -9.160990     -0.882965     11.716172
  H     -10.812801     -0.353610     11.333736
  H     -10.637329     -1.376136      9.043396
  H     -10.362295     -2.599777     10.292407
  H      -7.878194     -2.345941      9.996474
  H      -8.157562     -1.122389      8.736215
  H      -8.901512     -4.752582      6.684703
  H      -6.897445     -6.080575      5.953576
  H      -5.987013     -4.553287      6.097136
  H      -8.386926     -6.482913      3.881457
  H      -9.277788     -5.146783      4.572597
  H      -9.749983     -5.522813      2.076471
  H      -8.092852     -5.003726      1.763093
  H      -9.018700     -2.883145      1.636597
  H     -10.465258     -3.333923      2.540554
  H      -9.422117     -2.944747      4.665235
  H      -8.822335     -1.632521      3.662341
  H      -6.950752     -2.598813      4.906254
  H      -6.745025     -2.898240      3.184077
  H      -2.835171      4.117263      6.525738
  H      -1.533420      3.626402      5.423632
  H      -1.279416      3.563554      7.181674
  H      -3.036088      1.753234      7.372936
  H      -3.308676      1.820553      5.627241
  H      -0.640133      1.065545      6.958292
  H      -0.957996      1.083501      5.207223
  H      -2.817747     -2.542844      6.126560
  H      -0.119028     -3.731626      5.910736
  H      -1.127387     -3.802657      4.463587
  H      -2.954633     -4.317739      7.672350
  H      -2.585631     -6.031576      7.807655
  H      -0.764686     -3.655251      8.415662
  H      -1.238484     -4.981289      9.473129
  H       0.847538     -5.873374      8.933679
  H       1.027135     -4.835493      7.523370
  H      -0.677070     -7.380862      7.621951
  H       0.908022     -7.244950      6.861379
  H      -1.068151     -7.057747      5.269487
  H       0.104500     -5.764208      5.140782
  N      -4.439626     -2.789416      4.507121
  N      -4.678671     -1.729593      4.896007
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476325616130
  N      -3.109553     -3.932719      2.136611
  C      -2.698176     -4.997741      1.210543
  C      -2.503390     -6.300271      1.966168
  N      -3.646689     -6.541465      2.875637
  C      -4.894276     -6.879317      2.160452
  C      -6.078522     -6.572048      3.051474
  N      -5.957881     -5.209709      3.594016
  Mo     -4.061385     -4.540742      3.784829
  N      -3.006801     -5.426451      5.238331
  C      -3.518059     -6.803126      5.328060
  C      -3.334789     -7.503070      3.973713
  H      -4.584971     -6.803816      5.606303
  H      -3.002839     -7.379746      6.114327
  H      -3.979745     -8.391837      3.889191
  H      -2.294628     -7.835311      3.853653
  H      -6.980043     -6.695142      2.431543
  H      -6.153212     -7.334367      3.855482
  H      -4.946709     -6.246978      1.263387
  H      -4.893348     -7.937034      1.839670
  H      -1.735956     -4.772191      0.723806
  H      -3.426838     -5.135258      0.385560
  H      -1.613949     -6.210390      2.605009
  H      -2.355233     -7.146046      1.268434
  C      -2.600717      3.344093      2.519542
  C      -3.176522      3.184980      1.114139
  C      -4.651488      2.810297      1.099516
  O      -4.888648      1.566080      1.799946
  C      -4.697372      0.425833      1.062102
  O      -4.492207      0.405038     -0.148266
  N      -4.759974     -0.654866      1.879114
  C      -4.496707     -2.006936      1.442935
  C      -3.022966     -2.523723      1.615788
  C      -2.325489     -2.397939      0.233964
  C      -0.799722     -2.350246      0.330931
  C      -0.343082     -1.046350      1.019529
  C      -1.429816     -0.518381      1.972398
  C      -2.201432     -1.667808      2.622214
  C      -9.756691     -0.680083     10.997812
  C      -9.895842     -1.730264      9.896059
  C      -8.548509     -2.078485      9.293047
  O      -8.761589     -3.084744      8.275977
  C      -7.625405     -3.494624      7.627957
  O      -6.501845     -3.073725      7.873417
  N      -7.945422     -4.425916      6.687301
  C      -6.963087     -4.999379      5.791884
  C      -7.184286     -4.687929      4.287733
  C      -8.488090     -5.366855      3.807674
  C      -8.919248     -4.847957      2.435089
  C      -9.338582     -3.361761      2.522853
  C      -8.768565     -2.697094      3.784571
  C      -7.336104     -3.153797      4.062785
  C      -1.992804      3.388513      6.219497
  C      -2.518182      1.957878      6.319239
  C      -1.404726      0.947738      6.125764
  O      -1.973973     -0.372351      6.274693
  C      -1.147016     -1.406207      5.943564
  O       0.025412     -1.277686      5.601767
  N      -1.802904     -2.593220      6.072862
  C      -1.169843     -3.804721      5.595189
  C      -1.810701     -5.125422      6.057447
  C      -2.211449     -5.056503      7.546593
  C      -1.032229     -4.737263      8.479017
  C       0.255305     -5.508913      8.103201
  C      -0.054878     -6.683222      7.175814
  C      -0.698939     -6.216960      5.862063
  H      -3.125003      4.136268      3.076982
  H      -1.533794      3.606673      2.484744
  H      -2.698543      2.411761      3.092486
  H      -2.614370      2.420992      0.553794
  H      -3.071152      4.126479      0.548993
  H      -5.026554      2.720715      0.070892
  H      -5.254083      3.549155      1.646982
  H      -4.839483     -0.481968      2.878550
  H      -4.787420     -2.080113      0.385421
  H      -5.159213     -2.673878      2.009207
  H      -2.673209     -3.186578     -0.448325
  H      -2.678313     -1.454409     -0.211624
  H      -0.350751     -2.436439     -0.670486
  H      -0.431937     -3.215650      0.905726
  H       0.585959     -1.230986      1.581129
  H      -0.107962     -0.279656      0.264843
  H      -2.123655      0.135224      1.422923
  H      -0.976670      0.106871      2.756366
  H      -1.477551     -2.344128      3.097209
  H      -2.837355     -1.284958      3.427149
  H      -9.317301      0.249775     10.608012
  H      -9.108661     -1.041121     11.810224
  H     -10.734760     -0.432364     11.432732
  H     -10.561334     -1.360429      9.099932
  H     -10.357093     -2.645689     10.299236
  H      -7.856574     -2.471732     10.054435
  H      -8.073862     -1.198275      8.831953
  H      -8.920171     -4.698518      6.623599
  H      -6.921293     -6.094797      5.927004
  H      -5.991128     -4.584168      6.086530
  H      -8.395712     -6.460733      3.829510
  H      -9.283682     -5.129722      4.532327
  H      -9.738020     -5.460363      2.029346
  H      -8.074008     -4.952890      1.736117
  H      -8.980307     -2.824026      1.631409
  H     -10.435985     -3.273239      2.520762
  H      -9.404577     -2.921238      4.655928
  H      -8.784503     -1.602058      3.675236
  H      -6.933566     -2.605171      4.922892
  H      -6.714542     -2.880599      3.199039
  H      -2.808335      4.114769      6.339369
  H      -1.522472      3.571784      5.241606
  H      -1.242466      3.594588      6.997573
  H      -2.990164      1.791626      7.301011
  H      -3.296787      1.783461      5.559186
  H      -0.602255      1.082331      6.868961
  H      -0.951235      1.035573      5.126488
  H      -2.813050     -2.548095      6.155174
  H      -0.131363     -3.772005      5.947557
  H      -1.119049     -3.829702      4.489490
  H      -3.011218     -4.312790      7.671534
  H      -2.651588     -6.027593      7.822451
  H      -0.840062     -3.655060      8.462481
  H      -1.333800     -4.982866      9.508814
  H       0.768594     -5.864603      9.008688
  H       0.965015     -4.835242      7.595609
  H      -0.736887     -7.382403      7.689375
  H       0.859690     -7.253917      6.951290
  H      -1.104247     -7.092914      5.342042
  H       0.074552     -5.808088      5.192087
  N      -4.445602     -2.794540      4.533483
  N      -4.674793     -1.740466      4.939850
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476575838554
  N      -3.120222     -3.947645      2.124508
  C      -2.715724     -5.018830      1.202798
  C      -2.518677     -6.317096      1.965271
  N      -3.656649     -6.551564      2.883354
  C      -4.908204     -6.893762      2.178423
  C      -6.086354     -6.579060      3.074385
  N      -5.961785     -5.213292      3.605429
  Mo     -4.062302     -4.543447      3.782150
  N      -2.991565     -5.419238      5.230604
  C      -3.498106     -6.796720      5.335630
  C      -3.337806     -7.507662      3.984015
  H      -4.560205     -6.797197      5.631768
  H      -2.968033     -7.367118      6.116181
  H      -3.989785     -8.392351      3.916043
  H      -2.302085     -7.849015      3.850760
  H      -6.991453     -6.704815      2.460108
  H      -6.157600     -7.335805      3.884022
  H      -4.966200     -6.267780      1.277332
  H      -4.910138     -7.953766      1.865477
  H      -1.756143     -4.799328      0.708534
  H      -3.450133     -5.158919      0.383771
  H      -1.624720     -6.223094      2.597145
  H      -2.375743     -7.168908      1.273820
  C      -2.573039      3.345150      2.537729
  C      -3.179977      3.207447      1.142628
  C      -4.652648      2.822420      1.155831
  O      -4.871129      1.569425      1.847296
  C      -4.677732      0.438421      1.095579
  O      -4.489213      0.433488     -0.117225
  N      -4.745390     -0.654205      1.897126
  C      -4.492261     -2.001628      1.439029
  C      -3.022390     -2.540740      1.599464
  C      -2.336000     -2.422549      0.210643
  C      -0.808551     -2.385999      0.294147
  C      -0.337664     -1.084042      0.976516
  C      -1.406039     -0.553165      1.948149
  C      -2.177343     -1.701501      2.600353
  C      -9.824753     -0.611278     10.921559
  C      -9.941948     -1.700907      9.856164
  C      -8.591031     -2.022970      9.247971
  O      -8.784390     -3.062964      8.260347
  C      -7.645896     -3.448013      7.602402
  O      -6.536598     -2.971732      7.807062
  N      -7.944135     -4.431722      6.708736
  C      -6.957705     -4.989620      5.807695
  C      -7.187104     -4.691987      4.300735
  C      -8.488072     -5.386944      3.836073
  C      -8.930937     -4.888890      2.459474
  C      -9.362720     -3.404989      2.532972
  C      -8.792630     -2.721990      3.784853
  C      -7.354165     -3.162353      4.059272
  C      -1.994655      3.395248      6.341477
  C      -2.525231      1.963013      6.384345
  C      -1.411084      0.955332      6.179164
  O      -1.987032     -0.365734      6.283035
  C      -1.146459     -1.393673      5.968898
  O       0.034072     -1.255894      5.661646
  N      -1.801578     -2.583865      6.063149
  C      -1.160973     -3.787654      5.576514
  C      -1.786927     -5.116317      6.037130
  C      -2.167266     -5.058821      7.532669
  C      -0.974191     -4.738607      8.447400
  C       0.308951     -5.508868      8.051603
  C      -0.013039     -6.678107      7.121231
  C      -0.671498     -6.199550      5.819396
  H      -3.090195      4.121472      3.122559
  H      -1.509409      3.616979      2.482688
  H      -2.649133      2.401392      3.095706
  H      -2.625695      2.458926      0.554651
  H      -3.095405      4.159949      0.592883
  H      -5.050106      2.743484      0.134772
  H      -5.246995      3.551523      1.725080
  H      -4.818165     -0.495690      2.899971
  H      -4.783787     -2.051590      0.380445
  H      -5.161494     -2.671006      1.994496
  H      -2.696016     -3.209973     -0.466470
  H      -2.684979     -1.477369     -0.233824
  H      -0.368024     -2.477775     -0.710129
  H      -0.443721     -3.252206      0.869731
  H       0.601621     -1.270341      1.520177
  H      -0.114774     -0.318486      0.216863
  H      -2.101492      0.109384      1.412468
  H      -0.936745      0.062179      2.730630
  H      -1.451093     -2.388999      3.056365
  H      -2.798279     -1.322516      3.418841
  H      -9.418468      0.319056     10.496891
  H      -9.158352     -0.923912     11.739556
  H     -10.805814     -0.379905     11.358350
  H     -10.628956     -1.379370      9.057233
  H     -10.367645     -2.617577     10.294754
  H      -7.880029     -2.376976     10.011116
  H      -8.147289     -1.141067      8.760280
  H      -8.908367     -4.744003      6.671149
  H      -6.903027     -6.083466      5.948493
  H      -5.990274     -4.558423      6.096399
  H      -8.387730     -6.479930      3.870775
  H      -9.279776     -5.145736      4.563711
  H      -9.746425     -5.513422      2.065632
  H      -8.088183     -4.994966      1.757545
  H      -9.012484     -2.873573      1.634480
  H     -10.460895     -3.325592      2.534709
  H      -9.421874     -2.942541      4.662080
  H      -8.818713     -1.628322      3.663951
  H      -6.950928     -2.599865      4.909802
  H      -6.741349     -2.894403      3.187453
  H      -2.809348      4.120261      6.474917
  H      -1.509270      3.612411      5.378332
  H      -1.254767      3.570967      7.137093
  H      -3.014296      1.766482      7.351506
  H      -3.290255      1.815128      5.605638
  H      -0.621231      1.066739      6.939816
  H      -0.941288      1.069466      5.189418
  H      -2.812782     -2.542192      6.134438
  H      -0.119939     -3.743629      5.919398
  H      -1.124362     -3.810158      4.470193
  H      -2.967544     -4.318333      7.672924
  H      -2.599988     -6.032229      7.811554
  H      -0.782765     -3.656074      8.428345
  H      -1.259048     -4.984540      9.481723
  H       0.832610     -5.869145      8.949388
  H       1.012428     -4.833544      7.537749
  H      -0.687428     -7.381680      7.638676
  H       0.899293     -7.246017      6.881430
  H      -1.077835     -7.068413      5.288667
  H       0.096287     -5.777349      5.150634
  N      -4.440969     -2.790795      4.517004
  N      -4.678023     -1.732757      4.911356
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476518883632
  N      -3.128468     -3.971327      2.093846
  C      -2.720134     -5.050537      1.183502
  C      -2.520992     -6.340337      1.959295
  N      -3.658133     -6.566891      2.880379
  C      -4.910474     -6.915140      2.180056
  C      -6.086549     -6.594993      3.076982
  N      -5.961571     -5.225501      3.598400
  Mo     -4.062354     -4.551019      3.761768
  N      -2.985951     -5.412259      5.215678
  C      -3.487091     -6.790772      5.334980
  C      -3.337126     -7.513769      3.988459
  H      -4.546688     -6.792752      5.640382
  H      -2.947973     -7.353358      6.115060
  H      -3.994110     -8.395611      3.933060
  H      -2.304194     -7.862324      3.851603
  H      -6.993360     -6.725818      2.466306
  H      -6.154741     -7.346125      3.892098
  H      -4.971013     -6.295432      1.274759
  H      -4.912096     -7.977352      1.874606
  H      -1.760644     -4.833946      0.687546
  H      -3.453786     -5.200044      0.365343
  H      -1.626921     -6.238498      2.589949
  H      -2.377279     -7.199550      1.277244
  C      -2.551480      3.324111      2.644358
  C      -3.135421      3.204314      1.238148
  C      -4.607900      2.819484      1.223010
  O      -4.838216      1.555087      1.889225
  C      -4.641604      0.437563      1.118070
  O      -4.431839      0.455774     -0.091542
  N      -4.722742     -0.669761      1.897032
  C      -4.480399     -2.008872      1.409978
  C      -3.016339     -2.568226      1.561318
  C      -2.342460     -2.467301      0.164535
  C      -0.814247     -2.434228      0.232498
  C      -0.334621     -1.124801      0.893568
  C      -1.382307     -0.591321      1.887326
  C      -2.149564     -1.736448      2.549514
  C      -9.755601     -0.512644     10.858059
  C      -9.880650     -1.630767      9.823630
  C      -8.535940     -1.963792      9.207464
  O      -8.737634     -3.027219      8.246673
  C      -7.606566     -3.419602      7.580072
  O      -6.498749     -2.927318      7.752417
  N      -7.909766     -4.429719      6.718016
  C      -6.936197     -4.993779      5.806675
  C      -7.181983     -4.702855      4.300931
  C      -8.488224     -5.399422      3.853391
  C      -8.948308     -4.905449      2.480828
  C      -9.378987     -3.421222      2.555086
  C      -8.792862     -2.734170      3.797343
  C      -7.351112     -3.174226      4.054733
  C      -2.144653      3.395138      6.466883
  C      -2.649600      1.953465      6.456645
  C      -1.516667      0.972705      6.225062
  O      -2.069136     -0.360716      6.292916
  C      -1.203145     -1.369123      5.983593
  O      -0.018338     -1.207163      5.704850
  N      -1.839840     -2.570648      6.048461
  C      -1.175853     -3.761417      5.563189
  C      -1.783426     -5.099107      6.020924
  C      -2.160592     -5.048215      7.517830
  C      -0.966560     -4.725687      8.429608
  C       0.314182     -5.502258      8.037952
  C      -0.007546     -6.663610      7.097303
  C      -0.657219     -6.169789      5.797281
  H      -3.077858      4.093794      3.230167
  H      -1.486609      3.595652      2.610529
  H      -2.637984      2.373883      3.189028
  H      -2.571528      2.464223      0.648822
  H      -3.042800      4.164505      0.703197
  H      -4.990462      2.758714      0.195047
  H      -5.209975      3.539316      1.795944
  H      -4.805193     -0.532899      2.903373
  H      -4.768846     -2.030117      0.349642
  H      -5.158482     -2.685055      1.946007
  H      -2.711969     -3.260838     -0.500500
  H      -2.691034     -1.525147     -0.286992
  H      -0.383517     -2.539445     -0.774852
  H      -0.445470     -3.293842      0.815336
  H       0.620039     -1.301351      1.413445
  H      -0.135886     -0.364343      0.121971
  H      -2.083543      0.076784      1.366649
  H      -0.895311      0.017716      2.663829
  H      -1.420321     -2.429660      2.991564
  H      -2.756157     -1.356389      3.378399
  H      -9.355937      0.406637     10.404488
  H      -9.080497     -0.801034     11.677678
  H     -10.732921     -0.271568     11.298221
  H     -10.578683     -1.333365      9.024963
  H     -10.297163     -2.536993     10.291505
  H      -7.815247     -2.298657      9.970205
  H      -8.099962     -1.092554      8.694477
  H      -8.872483     -4.748233      6.700980
  H      -6.883653     -6.086960      5.952329
  H      -5.964008     -4.564407      6.080889
  H      -8.388258     -6.492323      3.890766
  H      -9.270563     -5.154866      4.589836
  H      -9.768828     -5.531058      2.099383
  H      -8.114782     -5.013485      1.768399
  H      -9.039781     -2.892775      1.650648
  H     -10.477026     -3.341574      2.570271
  H      -9.410946     -2.951211      4.683341
  H      -8.819877     -1.640953      3.672818
  H      -6.936449     -2.608286      4.897507
  H      -6.749521     -2.910925      3.173607
  H      -2.972843      4.099736      6.624260
  H      -1.660486      3.656467      5.513890
  H      -1.410063      3.555070      7.270627
  H      -3.140505      1.714942      7.413607
  H      -3.407466      1.818594      5.668502
  H      -0.729285      1.078174      6.988790
  H      -1.049739      1.121861      5.239019
  H      -2.851848     -2.549196      6.111453
  H      -0.136452     -3.700039      5.908746
  H      -1.138589     -3.782496      4.457130
  H      -2.962747     -4.310504      7.661690
  H      -2.589257     -6.023595      7.795904
  H      -0.771636     -3.643840      8.403607
  H      -1.251453     -4.963662      9.465812
  H       0.829449     -5.871297      8.937017
  H       1.024994     -4.828203      7.532404
  H      -0.686087     -7.370023      7.605415
  H       0.904595     -7.231514      6.856650
  H      -1.051921     -7.031194      5.245767
  H       0.115363     -5.730203      5.145422
  N      -4.444125     -2.790002      4.476341
  N      -4.687635     -1.727190      4.853107
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476581495530
  N      -3.120937     -3.954171      2.117877
  C      -2.714802     -5.027341      1.199290
  C      -2.518306     -6.323670      1.965110
  N      -3.656922     -6.555866      2.882983
  C      -4.908230     -6.899054      2.178062
  C      -6.086463     -6.582954      3.073476
  N      -5.961771     -5.216458      3.602487
  Mo     -4.062360     -4.545932      3.777294
  N      -2.991672     -5.418525      5.228041
  C      -3.496750     -6.796379      5.336086
  C      -3.338824     -7.509997      3.985553
  H      -4.558186     -6.797419      5.634681
  H      -2.964169     -7.365081      6.116178
  H      -3.992468     -8.393642      3.920129
  H      -2.303923     -7.853761      3.851950
  H      -6.991644     -6.709596      2.459456
  H      -6.157634     -7.338510      3.884219
  H      -4.965922     -6.274372      1.276048
  H      -4.910157     -7.959541      1.866747
  H      -1.754704     -4.808776      0.705614
  H      -3.448236     -5.169533      0.379734
  H      -1.624793     -6.228016      2.597406
  H      -2.374917     -7.177358      1.276076
  C      -2.575818      3.347571      2.566183
  C      -3.176286      3.211619      1.168179
  C      -4.647685      2.821775      1.174395
  O      -4.865239      1.565313      1.859864
  C      -4.668505      0.438154      1.103139
  O      -4.475519      0.439692     -0.109050
  N      -4.738677     -0.658679      1.898555
  C      -4.487379     -2.003690      1.432398
  C      -3.018990     -2.548106      1.591322
  C      -2.334597     -2.433945      0.200992
  C      -0.807001     -2.398526      0.281893
  C      -0.334239     -1.094961      0.959703
  C      -1.398087     -0.563538      1.936324
  C      -2.168959     -1.711302      2.589936
  C      -9.799366     -0.581642     10.905207
  C      -9.920926     -1.677941      9.847171
  C      -8.572318     -2.004645      9.236367
  O      -8.769747     -3.050053      8.255248
  C      -7.634007     -3.438442      7.594564
  O      -6.524314     -2.959208      7.790159
  N      -7.935108     -4.429089      6.709510
  C      -6.952557     -4.989665      5.805946
  C      -7.185964     -4.694596      4.299056
  C      -8.487816     -5.390946      3.838947
  C      -8.935245     -4.895013      2.463029
  C      -9.367527     -3.411212      2.535693
  C      -8.793735     -2.726061      3.784684
  C      -7.354212     -3.165476      4.055148
  C      -2.033005      3.394986      6.369059
  C      -2.557799      1.960398      6.401745
  C      -1.439770      0.958591      6.188786
  O      -2.009777     -0.365481      6.287262
  C      -1.163240     -1.388670      5.973522
  O       0.017488     -1.244520      5.669819
  N      -1.812937     -2.582114      6.063038
  C      -1.166656     -3.782220      5.575046
  C      -1.787288     -5.113719      6.034128
  C      -2.165839     -5.059487      7.530285
  C      -0.971831     -4.739427      8.443674
  C       0.310477     -5.510987      8.047479
  C      -0.012034     -6.677260      7.113461
  C      -0.669143     -6.193459      5.813026
  H      -3.097797      4.121032      3.150560
  H      -1.512666      3.622447      2.516568
  H      -2.651882      2.402350      3.121534
  H      -2.617032      2.466815      0.580253
  H      -3.092872      4.166083      0.621653
  H      -5.041212      2.745831      0.151571
  H      -5.246254      3.546846      1.744411
  H      -4.814163     -0.506175      2.902359
  H      -4.777126     -2.045451      0.372987
  H      -5.159254     -2.675385      1.981894
  H      -2.696541     -3.222670     -0.473615
  H      -2.683000     -1.489334     -0.245204
  H      -0.368043     -2.493436     -0.722810
  H      -0.441936     -3.263369      0.859369
  H       0.608605     -1.279049      1.497976
  H      -0.116800     -0.330529      0.197302
  H      -2.094342      0.100816      1.404025
  H      -0.924730      0.049710      2.717958
  H      -1.442041     -2.400461      3.042291
  H      -2.786664     -1.332692      3.411108
  H      -9.393304      0.345483     10.473437
  H      -9.130931     -0.889727     11.723252
  H     -10.778886     -0.346391     11.343394
  H     -10.610554     -1.361100      9.048627
  H     -10.345605     -2.591501     10.293119
  H      -7.859193     -2.355188      9.999164
  H      -8.129264     -1.125912      8.742403
  H      -8.899213     -4.742428      6.677993
  H      -6.899040     -6.083304      5.948494
  H      -5.983680     -4.559282      6.090736
  H      -8.386811     -6.483853      3.874886
  H      -9.277300     -5.149023      4.568744
  H      -9.751663     -5.520500      2.072662
  H      -8.094717     -5.001617      1.758542
  H      -9.020335     -2.880977      1.635327
  H     -10.465730     -3.332324      2.540771
  H      -9.420077     -2.945453      4.664282
  H      -8.820588     -1.632599      3.662135
  H      -6.948434     -2.601215      4.903266
  H      -6.744255     -2.899094      3.180776
  H      -2.850401      4.115692      6.509169
  H      -1.549681      3.621661      5.407020
  H      -1.292753      3.567490      7.165046
  H      -3.045293      1.754909      7.367857
  H      -3.322808      1.815063      5.622528
  H      -0.648632      1.069702      6.948098
  H      -0.973026      1.079682      5.198468
  H      -2.824283     -2.545933      6.135103
  H      -0.125643     -3.733671      5.917457
  H      -1.131136     -3.803576      4.468722
  H      -2.966569     -4.319940      7.672902
  H      -2.597200     -6.033706      7.808399
  H      -0.779582     -3.657046      8.423476
  H      -1.255949     -4.984134      9.478488
  H       0.832373     -5.874463      8.944990
  H       1.015624     -4.835521      7.536072
  H      -0.687073     -7.382110      7.628325
  H       0.900106     -7.244885      6.872210
  H      -1.072973     -7.059868      5.276336
  H       0.099438     -5.766062      5.148481
  N      -4.441996     -2.790993      4.506231
  N      -4.681238     -1.731522      4.895255
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476580729367
  N      -3.123585     -3.953172      2.118470
  C      -2.718694     -5.026417      1.199378
  C      -2.520460     -6.322574      1.965050
  N      -3.657703     -6.555188      2.884502
  C      -4.909706     -6.899036      2.181184
  C      -6.087062     -6.582860      3.077684
  N      -5.962242     -5.216187      3.606308
  Mo     -4.062607     -4.545189      3.779135
  N      -2.988828     -5.417010      5.227900
  C      -3.494057     -6.794703      5.337370
  C      -3.337795     -7.508912      3.986919
  H      -4.555179     -6.795376      5.637066
  H      -2.960831     -7.363017      6.117302
  H      -3.991428     -8.392646      3.922620
  H      -2.303018     -7.852545      3.852045
  H      -6.992789     -6.709814      2.464557
  H      -6.157366     -7.338258      3.888675
  H      -4.968589     -6.274771      1.278967
  H      -4.911669     -7.959639      1.870270
  H      -1.759501     -4.807606      0.704058
  H      -3.453440     -5.168933      0.381059
  H      -1.626089     -6.226561      2.596066
  H      -2.377696     -7.176170      1.275767
  C      -2.566637      3.340373      2.562916
  C      -3.169654      3.207043      1.165770
  C      -4.642401      2.822316      1.173964
  O      -4.863083      1.566741      1.859986
  C      -4.670601      0.438743      1.103467
  O      -4.478301      0.439206     -0.108816
  N      -4.741418     -0.657415      1.899783
  C      -4.491466     -2.002963      1.434458
  C      -3.022819     -2.547126      1.591471
  C      -2.340450     -2.433208      0.200178
  C      -0.812722     -2.397675      0.278842
  C      -0.339180     -1.093734      0.955321
  C      -1.401820     -0.562029      1.933131
  C      -2.171634     -1.709596      2.588448
  C      -9.827970     -0.595386     10.904869
  C      -9.942994     -1.692494      9.846944
  C      -8.592014     -2.013655      9.238376
  O      -8.783576     -3.059684      8.256727
  C      -7.645125     -3.443455      7.597939
  O      -6.537731     -2.959910      7.795685
  N      -7.940797     -4.435433      6.712534
  C      -6.955160     -4.992139      5.809765
  C      -7.186513     -4.694470      4.303000
  C      -8.488547     -5.388904      3.840592
  C      -8.933809     -4.890824      2.464780
  C      -9.364593     -3.406645      2.538803
  C      -8.791938     -2.723767      3.789571
  C      -7.353182     -3.164829      4.061365
  C      -2.011584      3.397747      6.366853
  C      -2.539587      1.964347      6.398574
  C      -1.423824      0.960182      6.185066
  O      -1.997554     -0.362518      6.280121
  C      -1.152459     -1.387831      5.969323
  O       0.029957     -1.246768      5.670762
  N      -1.805956     -2.579422      6.056216
  C      -1.161622     -3.781441      5.570515
  C      -1.783668     -5.111341      6.032601
  C      -2.161745     -5.053431      7.528672
  C      -0.967307     -4.731841      8.440905
  C       0.314540     -5.504649      8.045630
  C      -0.009038     -6.673250      7.114945
  C      -0.666481     -6.192580      5.813571
  H      -3.085267      4.115156      3.148528
  H      -1.502725      3.611925      2.511830
  H      -2.644940      2.395018      3.117785
  H      -2.613884      2.460436      0.576828
  H      -3.083609      4.161387      0.619443
  H      -5.037563      2.747500      0.151691
  H      -5.237734      3.549506      1.744689
  H      -4.815358     -0.503785      2.903591
  H      -4.783086     -2.045772      0.375589
  H      -5.162559     -2.673945      1.985703
  H      -2.703367     -3.222004     -0.473813
  H      -2.689559     -1.488662     -0.245627
  H      -0.375193     -2.493019     -0.726444
  H      -0.446738     -3.262204      0.856181
  H       0.604401     -1.277367      1.492426
  H      -0.122916     -0.329692      0.192229
  H      -2.098926      0.101949      1.401412
  H      -0.927508      0.051770      2.713772
  H      -1.444122     -2.398459      3.040334
  H      -2.788194     -1.330465      3.410214
  H      -9.425416      0.333385     10.473437
  H      -9.159402     -0.900276     11.723976
  H     -10.809190     -0.364325     11.341528
  H     -10.632626     -1.378809      9.047173
  H     -10.364524     -2.607716     10.292440
  H      -7.878725     -2.361422     10.002286
  H      -8.151754     -1.133066      8.745249
  H      -8.903626     -4.752502      6.679665
  H      -6.900241     -6.085947      5.950206
  H      -5.987508     -4.560747      6.097255
  H      -8.388820     -6.481953      3.875331
  H      -9.278548     -5.146924      4.569786
  H      -9.750446     -5.514936      2.072679
  H      -8.092570     -4.997512      1.761153
  H      -9.015525     -2.875572      1.639663
  H     -10.462709     -3.326587      2.542357
  H      -9.419713     -2.943835      4.667966
  H      -8.817650     -1.630110      3.668546
  H      -6.947986     -2.602228      4.910885
  H      -6.741875     -2.897593      3.188213
  H      -2.827463      4.120137      6.507075
  H      -1.527454      3.623819      5.405076
  H      -1.271223      3.568274      7.163153
  H      -3.027781      1.759313      7.364448
  H      -3.304745      1.821268      5.619086
  H      -0.633256      1.067636      6.945451
  H      -0.955657      1.082112      5.195518
  H      -2.817511     -2.539781      6.123165
  H      -0.120517     -3.733412      5.912690
  H      -1.126101     -3.805072      4.464232
  H      -2.961904     -4.312963      7.669683
  H      -2.593566     -6.026759      7.809111
  H      -0.774752     -3.649584      8.418394
  H      -1.251061     -4.974198      9.476383
  H       0.837143     -5.865911      8.943601
  H       1.019395     -4.830635      7.531938
  H      -0.684324     -7.376268      7.631970
  H       0.902634     -7.242141      6.874842
  H      -1.071067     -7.060250      5.279503
  H       0.101989     -5.767526      5.147398
  N      -4.441393     -2.790750      4.509571
  N      -4.679877     -1.731399      4.899807
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476582732352
  N      -3.122411     -3.954575      2.116630
  C      -2.716781     -5.028075      1.198218
  C      -2.519298     -6.323976      1.964491
  N      -3.657159     -6.556071      2.883328
  C      -4.908869     -6.899894      2.179446
  C      -6.086557     -6.583594      3.075476
  N      -5.961821     -5.216843      3.603872
  Mo     -4.062326     -4.545855      3.777096
  N      -2.990406     -5.417580      5.227377
  C      -3.495182     -6.795474      5.336411
  C      -3.338033     -7.509646      3.986072
  H      -4.556405     -6.796565      5.635748
  H      -2.961966     -7.363722      6.116404
  H      -3.991625     -8.393384      3.921419
  H      -2.303179     -7.853342      3.851933
  H      -6.992096     -6.710642      2.462089
  H      -6.157098     -7.338845      3.886569
  H      -4.967296     -6.275689      1.277158
  H      -4.910758     -7.960529      1.868641
  H      -1.757145     -4.809463      0.703664
  H      -3.450834     -5.170830      0.379320
  H      -1.625350     -6.227833      2.596090
  H      -2.376205     -7.177882      1.275659
  C      -2.569999      3.342495      2.568027
  C      -3.171359      3.208850      1.170172
  C      -4.643515      2.821864      1.176663
  O      -4.862933      1.565384      1.861441
  C      -4.668549      0.438331      1.103979
  O      -4.475925      0.440220     -0.108261
  N      -4.739312     -0.658746      1.899000
  C      -4.489113     -2.003719      1.432136
  C      -3.020737     -2.548638      1.589645
  C      -2.337801     -2.434975      0.198557
  C      -0.810103     -2.399714      0.277697
  C      -0.336491     -1.095955      0.954504
  C      -1.399326     -0.564150      1.932039
  C      -2.169359     -1.711754      2.586980
  C      -9.809387     -0.584964     10.904473
  C      -9.928627     -1.681491      9.846400
  C      -8.579152     -2.006250      9.236440
  O      -8.774434     -3.051926      8.255174
  C      -7.637637     -3.438965      7.595511
  O      -6.528722     -2.958433      7.792191
  N      -7.936740     -4.430305      6.710544
  C      -6.953036     -4.989862      5.807523
  C      -7.185970     -4.694805      4.300520
  C      -8.487876     -5.390989      3.840290
  C      -8.934975     -4.895175      2.464253
  C      -9.367025     -3.411303      2.536661
  C      -8.793402     -2.726125      3.785721
  C      -7.353995     -3.165692      4.056506
  C      -2.027653      3.396592      6.373814
  C      -2.553123      1.962221      6.405060
  C      -1.435851      0.960158      6.189523
  O      -2.006711     -0.363671      6.286174
  C      -1.160609     -1.387138      5.972191
  O       0.020452     -1.243581      5.669513
  N      -1.811229     -2.580159      6.060625
  C      -1.165306     -3.780644      5.573146
  C      -1.785977     -5.111848      6.033060
  C      -2.164502     -5.056650      7.529155
  C      -0.970570     -4.735467      8.442225
  C       0.311998     -5.506731      8.046272
  C      -0.010314     -6.674026      7.113511
  C      -0.667728     -6.191719      5.812710
  H      -3.090090      4.116651      3.153164
  H      -1.506302      3.615128      2.518190
  H      -2.647945      2.396999      3.122719
  H      -2.613817      2.463366      0.581473
  H      -3.086243      4.163555      0.624325
  H      -5.037541      2.747213      0.153947
  H      -5.240533      3.547696      1.747341
  H      -4.814102     -0.506421      2.902958
  H      -4.779854     -2.045025      0.372972
  H      -5.160795     -2.675338      1.981901
  H      -2.700618     -3.223759     -0.475508
  H      -2.686523     -1.490377     -0.247431
  H      -0.372328     -2.495000     -0.727482
  H      -0.444402     -3.264413      0.854972
  H       0.606880     -1.279915      1.491875
  H      -0.119818     -0.331818      0.191613
  H      -2.096206      0.099845      1.400063
  H      -0.925197      0.049562      2.712861
  H      -1.441892     -2.400932      3.038499
  H      -2.785891     -1.332936      3.408918
  H      -9.404562      0.342776     10.472884
  H      -9.140891     -0.892017     11.722847
  H     -10.789509     -0.351225     11.342141
  H     -10.618201     -1.365707      9.047397
  H     -10.352238     -2.595654     10.292129
  H      -7.865986     -2.355722      9.999682
  H      -8.137109     -1.126877      8.742720
  H      -8.900422     -4.744878      6.678524
  H      -6.898822     -6.083481      5.949896
  H      -5.984616     -4.558847      6.092976
  H      -8.387070     -6.483895      3.876382
  H      -9.277421     -5.148835      4.569945
  H      -9.751436     -5.520563      2.073808
  H      -8.094345     -5.002038      1.759927
  H      -9.019565     -2.881223      1.636312
  H     -10.465212     -3.332249      2.541494
  H      -9.419971     -2.945370      4.665191
  H      -8.820102     -1.632667      3.663101
  H      -6.948278     -2.601378      4.904629
  H      -6.743861     -2.899458      3.182228
  H      -2.844605      4.117479      6.515544
  H      -1.545052      3.624276      5.411663
  H      -1.286674      3.567747      7.169407
  H      -3.039727      1.755649      7.371398
  H      -3.318989      1.818406      5.626413
  H      -0.643979      1.069429      6.948317
  H      -0.969866      1.082702      5.199003
  H      -2.822612     -2.543160      6.131363
  H      -0.124274     -3.732075      5.915525
  H      -1.129560     -3.802523      4.466850
  H      -2.965459     -4.317255      7.671270
  H      -2.595457     -6.030834      7.807969
  H      -0.778838     -3.653018      8.421298
  H      -1.254469     -4.979550      9.477250
  H       0.834475     -5.869085      8.943891
  H       1.016585     -4.831375      7.533960
  H      -0.685184     -7.378470      7.629143
  H       0.901903     -7.241743      6.872751
  H      -1.071519     -7.058795      5.277061
  H       0.100614     -5.764926      5.147513
  N      -4.441504     -2.790742      4.505816
  N      -4.680537     -1.730939      4.894360
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476582877701
  N      -3.122271     -3.954853      2.116533
  C      -2.716267     -5.028394      1.198339
  C      -2.518965     -6.324237      1.964763
  N      -3.657089     -6.556302      2.883292
  C      -4.908598     -6.900207      2.179074
  C      -6.086528     -6.583893      3.074786
  N      -5.961965     -5.217120      3.603130
  Mo     -4.062506     -4.546081      3.776841
  N      -2.991004     -5.417710      5.227439
  C      -3.495765     -6.795608      5.336465
  C      -3.338252     -7.509805      3.986189
  H      -4.557041     -6.796731      5.635616
  H      -2.962644     -7.363795      6.116564
  H      -3.991799     -8.393567      3.921377
  H      -2.303344     -7.853481      3.852378
  H      -6.991918     -6.711005      2.461185
  H      -6.157233     -7.339117      3.885890
  H      -4.966780     -6.276075      1.276719
  H      -4.910374     -7.960868      1.868359
  H      -1.756486     -4.809773      0.704062
  H      -3.450057     -5.171240      0.379219
  H      -1.625204     -6.228017      2.596619
  H      -2.375650     -7.178188      1.276035
  C      -2.572044      3.343482      2.569635
  C      -3.172832      3.209632      1.171564
  C      -4.644713      2.821607      1.177563
  O      -4.863488      1.564808      1.861978
  C      -4.668511      0.438055      1.104216
  O      -4.475493      0.440403     -0.107974
  N      -4.739398     -0.659302      1.898833
  C      -4.488785     -2.004043      1.431544
  C      -3.020434     -2.548973      1.589499
  C      -2.337155     -2.435505      0.198533
  C      -0.809476     -2.400085      0.278017
  C      -0.336111     -1.096240      0.954868
  C      -1.399260     -0.564398      1.932062
  C      -2.169236     -1.712052      2.586940
  C      -9.805709     -0.583714     10.904081
  C      -9.925890     -1.680347      9.846216
  C      -8.576818     -2.005680      9.235680
  O      -8.772920     -3.051320      8.254535
  C      -7.636502     -3.438957      7.594579
  O      -6.527378     -2.958589      7.790528
  N      -7.936232     -4.430434      6.709976
  C      -6.952980     -4.990357      5.806714
  C      -7.186101     -4.695177      4.299783
  C      -8.488058     -5.391332      3.839606
  C      -8.935288     -4.895380      2.463666
  C      -9.367300     -3.411500      2.536243
  C      -8.793549     -2.726442      3.785312
  C      -7.354116     -3.166054      4.055904
  C      -2.027546      3.396775      6.374307
  C      -2.553309      1.962510      6.405414
  C      -1.436348      0.960245      6.189202
  O      -2.007491     -0.363483      6.285668
  C      -1.161375     -1.387107      5.972204
  O       0.019784     -1.243684      5.669835
  N      -1.812109     -2.580084      6.060752
  C      -1.166215     -3.780605      5.573306
  C      -1.786752     -5.111832      6.033332
  C      -2.165484     -5.056562      7.529366
  C      -0.971680     -4.735260      8.442586
  C       0.311010     -5.506443      8.046892
  C      -0.011015     -6.673762      7.114050
  C      -0.668363     -6.191586      5.813157
  H      -3.092819      4.117266      3.154668
  H      -1.508471      3.616738      2.520227
  H      -2.649667      2.397885      3.124164
  H      -2.614576      2.464643      0.582929
  H      -3.088224      4.164487      0.625902
  H      -5.038416      2.746940      0.154725
  H      -5.242358      3.546904      1.748261
  H      -4.814521     -0.507359      2.902813
  H      -4.779017     -2.044865      0.372226
  H      -5.160690     -2.675990      1.980654
  H      -2.699727     -3.224458     -0.475477
  H      -2.685839     -1.491022     -0.247725
  H      -0.371495     -2.495365     -0.727080
  H      -0.443822     -3.264740      0.855386
  H       0.607112     -1.280126      1.492546
  H      -0.119215     -0.332159      0.191971
  H      -2.096085      0.099368      1.399779
  H      -0.925417      0.049514      2.712896
  H      -1.441675     -2.401153      3.038423
  H      -2.785850     -1.333375      3.408894
  H      -9.400837      0.343841     10.472146
  H      -9.136838     -0.890892     11.722102
  H     -10.785509     -0.349625     11.342280
  H     -10.615726     -1.364419      9.047499
  H     -10.349630     -2.594272     10.292303
  H      -7.863474     -2.355423      9.998630
  H      -8.134627     -1.126505      8.741742
  H      -8.899930     -4.745022      6.678643
  H      -6.899167     -6.084001      5.949025
  H      -5.984353     -4.559697      6.091983
  H      -8.387229     -6.484244      3.875578
  H      -9.277510     -5.149260      4.569383
  H      -9.751797     -5.520712      2.073233
  H      -8.094723     -5.002208      1.759252
  H      -9.019922     -2.881345      1.635904
  H     -10.465489     -3.332429      2.541192
  H      -9.420032     -2.945774      4.664822
  H      -8.820251     -1.632973      3.662804
  H      -6.948277     -2.601784      4.904003
  H      -6.744083     -2.899774      3.181567
  H      -2.844323      4.117808      6.516299
  H      -1.545080      3.624513      5.412094
  H      -1.286379      3.567654      7.169784
  H      -3.039587      1.755819      7.371898
  H      -3.319491      1.819041      5.627008
  H      -0.644145      1.069122      6.947689
  H      -0.970762      1.082968      5.198522
  H      -2.823499     -2.542912      6.131274
  H      -0.125139     -3.731886      5.915521
  H      -1.130644     -3.802548      4.467001
  H      -2.966487     -4.317187      7.671325
  H      -2.596435     -6.030751      7.808193
  H      -0.780028     -3.652792      8.421606
  H      -1.255702     -4.979291      9.477591
  H       0.833308     -5.868789      8.944622
  H       1.015667     -4.831017      7.534763
  H      -0.685842     -7.378311      7.629604
  H       0.901316     -7.241345      6.873410
  H      -1.072026     -7.058741      5.277539
  H       0.099966     -5.764741      5.147974
  N      -4.441901     -2.791025      4.505482
  N      -4.681188     -1.731160      4.893697
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476582727353
  N      -3.122431     -3.955705      2.115468
  C      -2.716333     -5.029503      1.197630
  C      -2.518962     -6.325088      1.964459
  N      -3.657059     -6.556863      2.883099
  C      -4.908563     -6.901079      2.178987
  C      -6.086484     -6.584578      3.074632
  N      -5.961993     -5.217642      3.602518
  Mo     -4.062539     -4.546464      3.776047
  N      -2.991479     -5.417658      5.227171
  C      -3.495941     -6.795652      5.336413
  C      -3.338158     -7.510023      3.986269
  H      -4.557190     -6.796985      5.635645
  H      -2.962602     -7.363611      6.116533
  H      -3.991488     -8.393956      3.921522
  H      -2.303150     -7.853494      3.852714
  H      -6.991903     -6.711955      2.461121
  H      -6.157083     -7.339576      3.885956
  H      -4.966760     -6.277242      1.276433
  H      -4.910260     -7.961843      1.868626
  H      -1.756563     -4.810990      0.703297
  H      -3.450102     -5.172650      0.378542
  H      -1.625192     -6.228647      2.596268
  H      -2.375668     -7.179251      1.275989
  C      -2.571880      3.343185      2.572888
  C      -3.172171      3.209843      1.174556
  C      -4.643938      2.821375      1.179946
  O      -4.862442      1.564087      1.863545
  C      -4.667676      0.437851      1.104967
  O      -4.474513      0.441094     -0.107203
  N      -4.738951     -0.660083      1.898744
  C      -4.488469     -2.004465      1.430394
  C      -3.020255     -2.549933      1.588242
  C      -2.337161     -2.436885      0.197096
  C      -0.809465     -2.401452      0.276283
  C      -0.335959     -1.097470      0.952793
  C      -1.398929     -0.565481      1.930128
  C      -2.168543     -1.713177      2.585344
  C      -9.802324     -0.582062     10.904136
  C      -9.923351     -1.678543      9.846191
  C      -8.574681     -2.003977      9.234822
  O      -8.771433     -3.049497      8.253680
  C      -7.635294     -3.437690      7.593590
  O      -6.525977     -2.957588      7.789127
  N      -7.935503     -4.429365      6.709370
  C      -6.952557     -4.989885      5.806157
  C      -7.186030     -4.695483      4.299125
  C      -8.487996     -5.392047      3.839554
  C      -8.935644     -4.896768      2.463514
  C      -9.367818     -3.412905      2.535498
  C      -8.793791     -2.727176      3.784070
  C      -7.354242     -3.166512      4.054473
  C      -2.029531      3.397320      6.377856
  C      -2.555162      1.962986      6.408455
  C      -1.438433      0.960932      6.190099
  O      -2.009488     -0.362864      6.286159
  C      -1.163182     -1.386314      5.972675
  O       0.017918     -1.242632      5.670219
  N      -1.813704     -2.579438      6.061213
  C      -1.167609     -3.779719      5.573404
  C      -1.787541     -5.111252      6.033335
  C      -2.166478     -5.056253      7.529303
  C      -0.972897     -4.734412      8.442651
  C       0.310235     -5.504869      8.047000
  C      -0.011097     -6.672336      7.114117
  C      -0.668693     -6.190564      5.813201
  H      -3.092753      4.116908      3.157908
  H      -1.508234      3.616230      2.523997
  H      -2.649972      2.397449      3.127117
  H      -2.613521      2.465282      0.585763
  H      -3.087650      4.164966      0.629354
  H      -5.037342      2.747161      0.156960
  H      -5.241950      3.546158      1.750915
  H      -4.814159     -0.508871      2.902846
  H      -4.778465     -2.044233      0.370974
  H      -5.160671     -2.676797      1.978686
  H      -2.699861     -3.225994     -0.476660
  H      -2.685840     -1.492493     -0.249353
  H      -0.371710     -2.496913     -0.728898
  H      -0.443671     -3.266026      0.853679
  H       0.607384     -1.281254      1.490291
  H      -0.119250     -0.333527      0.189709
  H      -2.095925      0.098014      1.397745
  H      -0.924996      0.048690      2.710703
  H      -1.440646     -2.402326      3.036244
  H      -2.784692     -1.334700      3.407739
  H      -9.397758      0.345546     10.472035
  H      -9.132806     -0.889446     11.721549
  H     -10.781773     -0.348032     11.343149
  H     -10.613624     -1.362424      9.047931
  H     -10.346943     -2.592447     10.292462
  H      -7.860938     -2.353848      9.997336
  H      -8.132697     -1.124796      8.740707
  H      -8.899211     -4.743988      6.678689
  H      -6.898801     -6.083468      5.948990
  H      -5.983823     -4.559186      6.090988
  H      -8.386934     -6.484929      3.875963
  H      -9.277293     -5.149822      4.569444
  H      -9.752180     -5.522368      2.073562
  H      -8.095253     -5.003834      1.758931
  H      -9.020774     -2.883146      1.634797
  H     -10.466016     -3.333974      2.540732
  H      -9.420005     -2.946171      4.663857
  H      -8.820658     -1.633768      3.661061
  H      -6.948212     -2.601719      4.902132
  H      -6.744471     -2.900645      3.179822
  H      -2.846254      4.118195      6.520961
  H      -1.547888      3.625714      5.415388
  H      -1.287734      3.567759      7.172840
  H      -3.040246      1.755517      7.375373
  H      -3.322248      1.820096      5.630830
  H      -0.645259      1.069198      6.947643
  H      -0.974135      1.084484      5.198901
  H      -2.825101     -2.542336      6.131724
  H      -0.126439     -3.730638      5.915298
  H      -1.132323     -3.801434      4.467094
  H      -2.967838     -4.317264      7.671257
  H      -2.596972     -6.030672      7.808037
  H      -0.781842     -3.651838      8.421730
  H      -1.256880     -4.978634      9.477622
  H       0.832690     -5.866971      8.944734
  H       1.014535     -4.829011      7.534958
  H      -0.685587     -7.377232      7.629644
  H       0.901536     -7.239457      6.873535
  H      -1.072059     -7.057961      5.277749
  H       0.099373     -5.763477      5.147874
  N      -4.442026     -2.791241      4.504050
  N      -4.681641     -1.730974      4.891065
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476583417181
  N      -3.122768     -3.956142      2.114714
  C      -2.716663     -5.030067      1.197034
  C      -2.519105     -6.325509      1.964038
  N      -3.657063     -6.557157      2.882884
  C      -4.908627     -6.901640      2.178980
  C      -6.086470     -6.585073      3.074696
  N      -5.962055     -5.218018      3.602282
  Mo     -4.062612     -4.546691      3.775560
  N      -2.991781     -5.417599      5.226936
  C      -3.495998     -6.795665      5.336288
  C      -3.337942     -7.510076      3.986201
  H      -4.557235     -6.797191      5.635542
  H      -2.962528     -7.363481      6.116426
  H      -3.990957     -8.394248      3.921468
  H      -2.302796     -7.853183      3.852813
  H      -6.991954     -6.712673      2.461330
  H      -6.156892     -7.339926      3.886169
  H      -4.966948     -6.277994      1.276304
  H      -4.910238     -7.962471      1.868847
  H      -1.756964     -4.811556      0.702559
  H      -3.450501     -5.173416      0.378038
  H      -1.625252     -6.228941      2.595706
  H      -2.375901     -7.179758      1.275659
  C      -2.571151      3.342394      2.574713
  C      -3.171161      3.209637      1.176208
  C      -4.642950      2.821247      1.181164
  O      -4.861525      1.563709      1.864252
  C      -4.667325      0.437740      1.105152
  O      -4.474132      0.441459     -0.107016
  N      -4.738976     -0.660502      1.898461
  C      -4.488622     -2.004681      1.429536
  C      -3.020484     -2.550446      1.587332
  C      -2.337528     -2.437678      0.196053
  C      -0.809822     -2.402297      0.275014
  C      -0.336129     -1.098289      0.951368
  C      -1.399052     -0.566073      1.928642
  C      -2.168454     -1.713735      2.584164
  C      -9.802124     -0.582447     10.904773
  C      -9.923151     -1.678922      9.846809
  C      -8.574689     -2.003333      9.234421
  O      -8.771362     -3.048934      8.253361
  C      -7.635229     -3.436903      7.593120
  O      -6.526000     -2.956518      7.788464
  N      -7.935333     -4.428738      6.709048
  C      -6.952352     -4.989470      5.806008
  C      -7.186041     -4.695706      4.298883
  C      -8.488039     -5.392525      3.839782
  C      -8.935937     -4.897804      2.463629
  C      -9.368165     -3.413935      2.535089
  C      -8.793993     -2.727696      3.783313
  C      -7.354381     -3.166837      4.053675
  C      -2.028394      3.397987      6.380209
  C      -2.554440      1.963794      6.410359
  C      -1.438195      0.961504      6.190635
  O      -2.009757     -0.362131      6.285973
  C      -1.163483     -1.385777      5.973054
  O       0.017831     -1.242358      5.671334
  N      -1.814401     -2.578759      6.061242
  C      -1.168468     -3.779049      5.573209
  C      -1.788077     -5.110703      6.033284
  C      -2.167260     -5.055603      7.529153
  C      -0.973926     -4.733131      8.442629
  C       0.309685     -5.502799      8.047055
  C      -0.010956     -6.670694      7.114493
  C      -0.668942     -6.189777      5.813454
  H      -3.091828      4.116231      3.159762
  H      -1.507369      3.614962      2.526173
  H      -2.649863      2.396559      3.128694
  H      -2.612447      2.465239      0.587271
  H      -3.086438      4.164945      0.631360
  H      -5.036128      2.747376      0.158070
  H      -5.241062      3.545841      1.752272
  H      -4.814082     -0.509660      2.902649
  H      -4.778507     -2.043852      0.370065
  H      -5.160978     -2.677243      1.977368
  H      -2.700350     -3.226858     -0.477548
  H      -2.686168     -1.493325     -0.250506
  H      -0.372257     -2.497846     -0.730243
  H      -0.443937     -3.266872      0.852348
  H       0.607168     -1.282172      1.488912
  H      -0.119298     -0.334444      0.188226
  H      -2.096138      0.097156      1.396042
  H      -0.925136      0.048421      2.708973
  H      -1.440355     -2.402910      3.034728
  H      -2.784293     -1.335329      3.406822
  H      -9.398785      0.345564     10.472405
  H      -9.131554     -0.889379     11.721491
  H     -10.781365     -0.349349     11.344744
  H     -10.614234     -1.363240      9.049080
  H     -10.345747     -2.593164     10.293329
  H      -7.860118     -2.352659      9.996403
  H      -8.133755     -1.123790      8.740002
  H      -8.898899     -4.743842      6.678895
  H      -6.898373     -6.082986      5.949283
  H      -5.983652     -4.558526      6.090572
  H      -8.386875     -6.485381      3.876594
  H      -9.277227     -5.150081      4.569715
  H      -9.752521     -5.523579      2.074056
  H      -8.095671     -5.005123      1.758937
  H      -9.021285     -2.884519      1.634124
  H     -10.466366     -3.335061      2.540455
  H      -9.420054     -2.946428      4.663273
  H      -8.820966     -1.634335      3.659914
  H      -6.948283     -2.601698      4.901066
  H      -6.744725     -2.901248      3.178857
  H      -2.844886      4.119021      6.523829
  H      -1.546984      3.626618      5.417680
  H      -1.286318      3.567914      7.175037
  H      -3.038912      1.755932      7.377503
  H      -3.322073      1.821572      5.633152
  H      -0.644491      1.068865      6.947730
  H      -0.974514      1.085665      5.199213
  H      -2.825853     -2.541141      6.130792
  H      -0.127199     -3.729826      5.914768
  H      -1.133479     -3.800685      4.466891
  H      -2.968904     -4.316876      7.670867
  H      -2.597413     -6.030154      7.807961
  H      -0.783517     -3.650446      8.421745
  H      -1.257878     -4.977551      9.477564
  H       0.832459     -5.864364      8.944819
  H       1.013491     -4.826554      7.534848
  H      -0.685050     -7.375805      7.630247
  H       0.901983     -7.237392      6.874070
  H      -1.072165     -7.057625      5.278622
  H       0.098778     -5.762818      5.147649
  N      -4.442080     -2.791468      4.503328
  N      -4.681920     -1.730813      4.889297
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661782-DaUI/orca E -6561.476583745121
  N      -3.122891     -3.956265      2.114431
  C      -2.717021     -5.030221      1.196680
  C      -2.519359     -6.325665      1.963646
  N      -3.657147     -6.557241      2.882719
  C      -4.908824     -6.901795      2.179037
  C      -6.086538     -6.585192      3.074905
  N      -5.962062     -5.218093      3.602345
  Mo     -4.062625     -4.546745      3.775397
  N      -2.991947     -5.417621      5.226862
  C      -3.496026     -6.795729      5.336151
  C      -3.337832     -7.510087      3.986049
  H      -4.557269     -6.797368      5.635381
  H      -2.962528     -7.363532      6.116281
  H      -3.990614     -8.394433      3.921319
  H      -2.302591     -7.852907      3.852683
  H      -6.992123     -6.712865      2.461700
  H      -6.156822     -7.339973      3.886454
  H      -4.967287     -6.278195      1.276339
  H      -4.910449     -7.962644      1.868969
  H      -1.757418     -4.811764      0.702005
  H      -3.451030     -5.173547      0.377831
  H      -1.625373     -6.229129      2.595128
  H      -2.376341     -7.179926      1.275245
  C      -2.570022      3.341927      2.574690
  C      -3.170162      3.209433      1.176210
  C      -4.642025      2.821306      1.181216
  O      -4.860757      1.563790      1.864273
  C      -4.667011      0.437808      1.105085
  O      -4.473920      0.441543     -0.107097
  N      -4.738842     -0.660459      1.898351
  C      -4.488640     -2.004640      1.429363
  C      -3.020538     -2.550571      1.587043
  C      -2.337699     -2.437796      0.195699
  C      -0.809981     -2.402523      0.274493
  C      -0.336087     -1.098624      0.950928
  C      -1.398912     -0.566331      1.928251
  C      -2.168327     -1.713961      2.583817
  C      -9.802663     -0.583376     10.905715
  C      -9.923467     -1.679877      9.847756
  C      -8.575105     -2.003300      9.234624
  O      -8.771574     -3.049010      8.253646
  C      -7.635418     -3.436574      7.593197
  O      -6.526293     -2.955933      7.788492
  N      -7.935392     -4.428331      6.709000
  C      -6.952311     -4.989093      5.806094
  C      -7.186016     -4.695645      4.298901
  C      -8.487985     -5.392595      3.839958
  C      -8.935973     -4.898136      2.463732
  C      -9.368221     -3.414256      2.534917
  C      -8.794004     -2.727749      3.782969
  C      -7.354382     -3.166813      4.053385
  C      -2.028135      3.398249      6.380666
  C      -2.554348      1.964114      6.410771
  C      -1.438234      0.961698      6.190923
  O      -2.010013     -0.361866      6.285997
  C      -1.163659     -1.385605      5.973617
  O       0.017825     -1.242299      5.672546
  N      -1.814782     -2.578527      6.061504
  C      -1.168938     -3.778764      5.573188
  C      -1.788322     -5.110538      6.033280
  C      -2.167591     -5.055456      7.529119
  C      -0.974374     -4.732625      8.442640
  C       0.309568     -5.501659      8.046946
  C      -0.010645     -6.669819      7.114579
  C      -0.669041     -6.189449      5.813536
  H      -3.090376      4.115929      3.159802
  H      -1.506153      3.614124      2.526091
  H      -2.649027      2.396092      3.128643
  H      -2.611630      2.464983      0.587158
  H      -3.085285      4.164775      0.631447
  H      -5.035228      2.747510      0.158126
  H      -5.240010      3.545987      1.752346
  H      -4.813714     -0.509636      2.902574
  H      -4.778585     -2.043702      0.369905
  H      -5.161014     -2.677194      1.977192
  H      -2.700658     -3.226906     -0.477907
  H      -2.686301     -1.493392     -0.250783
  H      -0.372544     -2.498021     -0.730824
  H      -0.444074     -3.267177      0.851695
  H       0.607174     -1.282715      1.488462
  H      -0.119132     -0.334740      0.187866
  H      -2.096010      0.096915      1.395669
  H      -0.924928      0.048191      2.708521
  H      -1.440230     -2.403234      3.034245
  H      -2.784041     -1.335559      3.406565
  H      -9.400341      0.344992     10.473155
  H      -9.131334     -0.889821     11.721994
  H     -10.781814     -0.351096     11.346316
  H     -10.615205     -1.364650      9.050413
  H     -10.345167     -2.594455     10.294442
  H      -7.859855     -2.352098      9.996203
  H      -8.135092     -1.123421      8.739970
  H      -8.898866     -4.743743      6.679044
  H      -6.898164     -6.082571      5.949621
  H      -5.983656     -4.557982      6.090564
  H      -8.386760     -6.485444      3.876959
  H      -9.277155     -5.150051      4.569874
  H      -9.752576     -5.523999      2.074336
  H      -8.095761     -5.005570      1.758998
  H      -9.021385     -2.885024      1.633829
  H     -10.466422     -3.335394      2.540310
  H      -9.420017     -2.946313      4.663006
  H      -8.821001     -1.634414      3.659342
  H      -6.948306     -2.601530      4.900689
  H      -6.744709     -2.901370      3.178530
  H      -2.844570      4.119367      6.524186
  H      -1.546598      3.626812      5.418184
  H      -1.286121      3.568105      7.175565
  H      -3.038783      1.756258      7.377929
  H      -3.322026      1.822001      5.633596
  H      -0.644522      1.068798      6.948043
  H      -0.974539      1.085966      5.199511
  H      -2.826289     -2.540610      6.130218
  H      -0.127594     -3.729468      5.914478
  H      -1.134257     -3.800285      4.466860
  H      -2.969412     -4.316901      7.670727
  H      -2.597523     -6.030101      7.807943
  H      -0.784432     -3.649859      8.421924
  H      -1.258228     -4.977357      9.477528
  H       0.832664     -5.862868      8.944667
  H       1.012956     -4.825097      7.534582
  H      -0.684378     -7.375136      7.630523
  H       0.902507     -7.236165      6.874140
  H      -1.072241     -7.057590      5.279156
  H       0.098384     -5.762587      5.147327
  N      -4.442051     -2.791504      4.502993
  N      -4.682043     -1.730577      4.888177
