122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6401.981134827059
  N      -2.767218     -3.905827      2.941557
  C      -2.594855     -5.074379      2.114594
  C      -3.300496     -6.244577      2.793252
  N      -4.607789     -5.814354      3.279955
  C      -5.567038     -5.714496      2.185318
  C      -6.641848     -4.675252      2.498383
  N      -6.018386     -3.501959      3.062241
  Mo     -4.360329     -3.893790      4.096498
  N      -3.972720     -4.951065      5.716301
  C      -4.285244     -6.355132      5.648531
  C      -5.080040     -6.652382      4.370963
  H      -4.903671     -6.677599      6.504689
  H      -3.368104     -6.973715      5.668177
  H      -6.124947     -6.391969      4.551659
  H      -5.022146     -7.723092      4.117530
  H      -7.175692     -4.449912      1.559477
  H      -7.389024     -5.114558      3.186947
  H      -5.021834     -5.364955      1.305971
  H      -6.019135     -6.691741      1.956083
  H      -1.532670     -5.344096      1.998404
  H      -2.996243     -4.916867      1.095264
  H      -2.706965     -6.524079      3.665110
  H      -3.387353     -7.111345      2.120629
  C      -0.698834     -2.908439      1.906750
  C      -2.120165     -2.715159      2.455745
  C      -3.028891     -2.018658      1.414161
  C      -2.745432     -0.523742      1.234756
  C      -3.790998      0.101230      0.358368
  C      -5.053991      0.389094      0.864626
  C      -6.037532      0.927723      0.059508
  C      -5.787475      1.202162     -1.283691
  C      -6.833635      1.778661     -2.142251
  C      -6.530884      2.788492     -3.053480
  C      -7.515400      3.330395     -3.859196
  C      -8.818797      2.869247     -3.772994
  C      -9.131470      1.864457     -2.872185
  C      -8.149047      1.325282     -2.062120
  C      -4.522709      0.915179     -1.791148
  C      -3.543580      0.369961     -0.981948
  C      -7.877631     -2.001579      2.312969
  C      -6.936533     -2.463355      3.438672
  C      -7.772029     -2.844750      4.693154
  C      -6.855373     -3.294599      5.827626
  C      -7.411360     -4.312057      6.766400
  C      -8.072904     -5.457574      6.329379
  C      -8.539989     -6.403031      7.219052
  C      -8.358875     -6.249207      8.593248
  C      -8.854840     -7.253381      9.542019
  C      -8.797175     -8.614057      9.240810
  C      -9.255556     -9.558418     10.140581
  C      -9.786132     -9.162889     11.357747
  C      -9.853761     -7.814342     11.667586
  C      -9.392493     -6.869874     10.770451
  C      -7.693388     -5.107555      9.036874
  C      -7.234136     -4.162855      8.141567
  C      -1.694635     -4.936983      6.675833
  C      -3.175097     -4.543393      6.840932
  C      -3.748205     -4.945520      8.227631
  C      -3.231565     -6.249959      8.851081
  C      -4.019349     -6.545779     10.094612
  C      -3.701708     -5.932017     11.301186
  C      -4.453123     -6.163493     12.436999
  C      -5.543502     -7.030252     12.403302
  C      -6.345589     -7.288767     13.608468
  C      -6.761047     -8.581598     13.919477
  C      -7.511972     -8.827155     15.053989
  C      -7.869363     -7.784294     15.892858
  C      -7.467383     -6.493697     15.590468
  C      -6.708851     -6.248142     14.460612
  C      -5.857515     -7.651331     11.197388
  C      -5.112432     -7.402931     10.061216
  H      -0.101269     -3.487933      2.607619
  H      -0.222880     -1.939946      1.773831
  H      -0.709951     -3.419194      0.946589
  H      -2.037319     -2.043773      3.322210
  H      -4.058565     -2.159714      1.766590
  H      -2.931030     -2.517920      0.447463
  H      -1.759023     -0.384845      0.789385
  H      -2.747865     -0.037213      2.214111
  H      -5.270249      0.184573      1.903885
  H      -7.006298      1.160002      0.478017
  H      -5.519188      3.163531     -3.115245
  H      -7.265806      4.117583     -4.556618
  H      -9.587266      3.291342     -4.404404
  H     -10.145869      1.497614     -2.802582
  H      -8.397285      0.530608     -1.373000
  H      -4.311885      1.102640     -2.834568
  H      -2.570364      0.149336     -1.398688
  H      -8.641003     -2.748497      2.106222
  H      -7.306260     -1.819840      1.404742
  H      -8.375510     -1.079430      2.604454
  H      -6.314497     -1.598826      3.716368
  H      -8.471596     -3.635647      4.421535
  H      -8.366996     -1.981047      4.998888
  H      -6.541254     -2.421525      6.408141
  H      -5.924407     -3.711254      5.338937
  H      -8.238352     -5.616128      5.272584
  H      -9.070777     -7.267246      6.844674
  H      -8.366520     -8.935221      8.303037
  H      -9.194373    -10.609239      9.893619
  H     -10.143085     -9.900719     12.061476
  H     -10.269073     -7.497675     12.613662
  H      -9.463457     -5.820301     11.016382
  H      -7.512267     -4.973390     10.093633
  H      -6.723114     -3.286610      8.517343
  H      -1.358470     -4.588306      5.699239
  H      -1.087093     -4.473961      7.450053
  H      -1.559774     -6.014105      6.725123
  H      -3.206785     -3.443678      6.811991
  H      -3.531812     -4.139127      8.932758
  H      -4.835430     -5.005958      8.131151
  H      -2.175174     -6.140558      9.102297
  H      -3.336202     -7.076258      8.148263
  H      -2.850245     -5.267247     11.350929
  H      -4.179510     -5.687191     13.368113
  H      -6.475914     -9.400058     13.274040
  H      -7.820387     -9.836986     15.285337
  H      -8.458911     -7.976326     16.777798
  H      -7.747431     -5.674853     16.238268
  H      -6.409170     -5.237174     14.223186
  H      -6.709059     -8.313477     11.147067
  H      -5.384200     -7.884663      9.132248
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6401.997777252829
  N      -2.805266     -3.882414      2.943841
  C      -2.613367     -5.060452      2.105191
  C      -3.305626     -6.241559      2.778769
  N      -4.638609     -5.823078      3.277683
  C      -5.618334     -5.719562      2.173426
  C      -6.705098     -4.696357      2.499811
  N      -6.082555     -3.511499      3.074479
  Mo     -4.406169     -3.893965      4.103152
  N      -4.000386     -4.962316      5.723600
  C      -4.303445     -6.382694      5.655981
  C      -5.106824     -6.679378      4.384120
  H      -4.913257     -6.719533      6.516962
  H      -3.379305     -7.000061      5.667431
  H      -6.159167     -6.427696      4.567415
  H      -5.042253     -7.753202      4.122715
  H      -7.246241     -4.472835      1.560964
  H      -7.450968     -5.149999      3.185986
  H      -5.075448     -5.360814      1.289524
  H      -6.057462     -6.704734      1.939005
  H      -1.545761     -5.322693      1.985257
  H      -3.015117     -4.909973      1.079486
  H      -2.707074     -6.526654      3.652964
  H      -3.385904     -7.109870      2.100845
  C      -0.714119     -2.847347      1.970999
  C      -2.158346     -2.662817      2.466450
  C      -3.030535     -1.963470      1.391092
  C      -2.748125     -0.463847      1.214755
  C      -3.767822      0.166273      0.302120
  C      -5.058207      0.447181      0.767455
  C      -6.025131      0.983163     -0.075223
  C      -5.733626      1.262516     -1.418809
  C      -6.761448      1.834288     -2.315881
  C      -6.433155      2.840266     -3.237039
  C      -7.401829      3.378423     -4.080242
  C      -8.717217      2.919105     -4.021728
  C      -9.056583      1.918827     -3.111345
  C      -8.088955      1.382673     -2.265657
  C      -4.441594      0.982882     -1.885121
  C      -3.478284      0.441695     -1.037932
  C      -7.926679     -1.982259      2.322337
  C      -7.003416     -2.455699      3.458656
  C      -7.848901     -2.826603      4.713957
  C      -6.951664     -3.269454      5.870734
  C      -7.516369     -4.277760      6.822976
  C      -8.167039     -5.440958      6.389095
  C      -8.622112     -6.395521      7.290063
  C      -8.445570     -6.230377      8.673344
  C      -8.908579     -7.251712      9.632277
  C      -8.811802     -8.619200      9.330412
  C      -9.223605     -9.583993     10.245809
  C      -9.745793     -9.202529     11.481623
  C      -9.853034     -7.847256     11.792577
  C      -9.438789     -6.883173     10.878771
  C      -7.803103     -5.064040      9.112737
  C      -7.351714     -4.112385      8.205889
  C      -1.693736     -4.922323      6.668806
  C      -3.178464     -4.540469      6.847898
  C      -3.737057     -4.951669      8.239253
  C      -3.207750     -6.262114      8.856156
  C      -3.977468     -6.587013     10.111090
  C      -3.656188     -5.978168     11.329768
  C      -4.400911     -6.230892     12.477543
  C      -5.489534     -7.114985     12.446921
  C      -6.285511     -7.391152     13.662471
  C      -6.710193     -8.694452     13.960131
  C      -7.459017     -8.956065     15.104215
  C      -7.803280     -7.918893     15.970724
  C      -7.392362     -6.617675     15.683244
  C      -6.638668     -6.356729     14.541622
  C      -5.805125     -7.733088     11.229432
  C      -5.065988     -7.464937     10.082077
  H      -0.127646     -3.420943      2.701800
  H      -0.236498     -1.867661      1.844642
  H      -0.683536     -3.370097      1.005767
  H      -2.109733     -1.982996      3.338173
  H      -4.077495     -2.101713      1.702809
  H      -2.901517     -2.468926      0.421039
  H      -1.739271     -0.315649      0.803744
  H      -2.784517      0.023978      2.201850
  H      -5.309873      0.238274      1.809283
  H      -7.017966      1.209957      0.315471
  H      -5.410373      3.216756     -3.276460
  H      -7.129895      4.165084     -4.785085
  H      -9.475320      3.339592     -4.682994
  H     -10.082053      1.550436     -3.063128
  H      -8.358218      0.588592     -1.568142
  H      -4.195844      1.173672     -2.930586
  H      -2.481236      0.224510     -1.426123
  H      -8.701475     -2.728042      2.101163
  H      -7.342037     -1.797719      1.411147
  H      -8.426412     -1.049272      2.612921
  H      -6.373360     -1.590347      3.742106
  H      -8.557960     -3.620159      4.441588
  H      -8.446690     -1.951969      5.007650
  H      -6.624016     -2.388434      6.441437
  H      -6.017497     -3.704825      5.394071
  H      -8.325168     -5.610504      5.322505
  H      -9.138318     -7.281010      6.916780
  H      -8.379398     -8.928862      8.378098
  H      -9.128269    -10.641744      9.997069
  H     -10.064987     -9.957481     12.200440
  H     -10.262660     -7.539492     12.754905
  H      -9.536829     -5.826402     11.128211
  H      -7.622197     -4.920349     10.178408
  H      -6.845199     -3.220133      8.578467
  H      -1.358153     -4.565395      5.685881
  H      -1.074773     -4.458091      7.448686
  H      -1.547308     -6.008655      6.712621
  H      -3.217323     -3.434713      6.824221
  H      -3.520528     -4.140677      8.950852
  H      -4.830400     -5.014970      8.153638
  H      -2.141232     -6.148903      9.096221
  H      -3.308188     -7.090807      8.142676
  H      -2.804323     -5.296724     11.379549
  H      -4.122471     -5.755401     13.419117
  H      -6.434569     -9.511168     13.292391
  H      -7.774031     -9.977085     15.323303
  H      -8.390986     -8.123666     16.866058
  H      -7.663919     -5.799901     16.351967
  H      -6.333186     -5.334502     14.314942
  H      -6.658577     -8.408718     11.177122
  H      -5.344853     -7.943597      9.141396
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.001523987400
  N      -2.837953     -3.866891      2.926295
  C      -2.649682     -5.032554      2.057365
  C      -3.326733     -6.230641      2.714472
  N      -4.666357     -5.829311      3.243504
  C      -5.669968     -5.705244      2.149088
  C      -6.761895     -4.702074      2.514920
  N      -6.135242     -3.519309      3.101977
  Mo     -4.433784     -3.909564      4.100310
  N      -4.016322     -5.008408      5.705634
  C      -4.305344     -6.435932      5.615488
  C      -5.121225     -6.712331      4.348605
  H      -4.900452     -6.798149      6.476034
  H      -3.375828     -7.046379      5.607128
  H      -6.175729     -6.468035      4.538304
  H      -5.054594     -7.780447      4.062610
  H      -7.320406     -4.467096      1.588337
  H      -7.495862     -5.173947      3.202312
  H      -5.135594     -5.328604      1.265907
  H      -6.098027     -6.692496      1.901879
  H      -1.582574     -5.288939      1.916506
  H      -3.062933     -4.866235      1.038046
  H      -2.722394     -6.539840      3.578021
  H      -3.416470     -7.085264      2.020117
  C      -0.733002     -2.805242      2.022125
  C      -2.192203     -2.629287      2.472192
  C      -3.038698     -1.927617      1.383414
  C      -2.754998     -0.426453      1.217694
  C      -3.754299      0.214974      0.288956
  C      -5.058745      0.491976      0.728107
  C      -6.011452      1.030708     -0.134314
  C      -5.693228      1.317850     -1.474158
  C      -6.704364      1.892073     -2.391437
  C      -6.351927      2.882028     -3.326316
  C      -7.305550      3.422998     -4.190257
  C      -8.632009      2.984522     -4.138362
  C      -8.996301      2.000900     -3.214161
  C      -8.042684      1.460886     -2.349575
  C      -4.387050      1.043739     -1.913467
  C      -3.437753      0.500750     -1.046268
  C      -7.963696     -1.959301      2.383362
  C      -7.051192     -2.458525      3.514386
  C      -7.896110     -2.843703      4.764163
  C      -7.007139     -3.289730      5.926854
  C      -7.559519     -4.315347      6.869980
  C      -8.196080     -5.481684      6.412899
  C      -8.620908     -6.470809      7.296116
  C      -8.425381     -6.340718      8.684308
  C      -8.846566     -7.402473      9.621948
  C      -8.754674     -8.760435      9.263755
  C      -9.119948     -9.765608     10.160598
  C      -9.590880     -9.435481     11.435072
  C      -9.696526     -8.090380     11.801291
  C      -9.328428     -7.086462     10.905658
  C      -7.797587     -5.170832      9.146197
  C      -7.377892     -4.182671      8.257037
  C      -1.704788     -4.999722      6.653086
  C      -3.180173     -4.589931      6.830605
  C      -3.756217     -4.976277      8.221536
  C      -3.282722     -6.305042      8.847062
  C      -4.042742     -6.590901     10.118749
  C      -3.669821     -5.989070     11.330249
  C      -4.400818     -6.203796     12.498283
  C      -5.531553     -7.039569     12.498377
  C      -6.307773     -7.276244     13.737297
  C      -6.814693     -8.553121     14.037574
  C      -7.540166     -8.778402     15.208278
  C      -7.775895     -7.730619     16.103696
  C      -7.283863     -6.454399     15.814210
  C      -6.556454     -6.230241     14.643821
  C      -5.902687     -7.647626     11.287379
  C      -5.173727     -7.420445     10.120142
  H      -0.160119     -3.373387      2.771528
  H      -0.254111     -1.822120      1.902979
  H      -0.668182     -3.332907      1.057983
  H      -2.175857     -1.956121      3.352046
  H      -4.095830     -2.063516      1.666599
  H      -2.892679     -2.432096      0.412251
  H      -1.735213     -0.269795      0.831838
  H      -2.810447      0.054936      2.209842
  H      -5.331253      0.281141      1.766763
  H      -7.014118      1.254961      0.238265
  H      -5.321636      3.244265     -3.359197
  H      -7.013486      4.197159     -4.903766
  H      -9.378211      3.407470     -4.814562
  H     -10.029031      1.646805     -3.171280
  H      -8.330749      0.678827     -1.642940
  H      -4.118971      1.240020     -2.954563
  H      -2.430347      0.286515     -1.414962
  H      -8.742241     -2.698679      2.140739
  H      -7.375717     -1.756483      1.475428
  H      -8.465853     -1.028870      2.688238
  H      -6.411384     -1.603487      3.812670
  H      -8.603421     -3.639598      4.482882
  H      -8.502813     -1.973435      5.060956
  H      -6.665211     -2.414089      6.499828
  H      -6.080703     -3.728962      5.451346
  H      -8.364855     -5.624661      5.341795
  H      -9.127324     -7.357227      6.906129
  H      -8.360887     -9.030205      8.281141
  H      -9.026241    -10.813914      9.867011
  H      -9.872390    -10.221123     12.139494
  H     -10.070646     -7.821344     12.791230
  H      -9.424660     -6.038670     11.198821
  H      -7.601727     -5.052714     10.214533
  H      -6.874023     -3.292706      8.644694
  H      -1.352272     -4.649552      5.671355
  H      -1.074686     -4.551480      7.437479
  H      -1.577125     -6.091296      6.696656
  H      -3.200108     -3.483197      6.800487
  H      -3.510378     -4.169542      8.931873
  H      -4.854410     -4.992353      8.138791
  H      -2.206132     -6.241857      9.069940
  H      -3.424449     -7.137051      8.140873
  H      -2.784100     -5.347227     11.358917
  H      -4.077344     -5.738907     13.433054
  H      -6.621385     -9.379370     13.349738
  H      -7.917987     -9.779984     15.427310
  H      -8.342852     -7.906934     17.020524
  H      -7.471801     -5.627098     16.502730
  H      -6.187779     -5.227028     14.416570
  H      -6.790598     -8.282251     11.255382
  H      -5.496333     -7.890332      9.186334
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.002967912375
  N      -2.871233     -3.808675      2.954551
  C      -2.671830     -4.977972      2.084763
  C      -3.335658     -6.181075      2.741653
  N      -4.687396     -5.793380      3.274492
  C      -5.701295     -5.681143      2.178232
  C      -6.808261     -4.698816      2.548099
  N      -6.193227     -3.501902      3.125530
  Mo     -4.476343     -3.863339      4.122871
  N      -4.061740     -4.961256      5.739378
  C      -4.320120     -6.398491      5.648359
  C      -5.133201     -6.684338      4.385996
  H      -4.908563     -6.776478      6.507833
  H      -3.380262     -6.992362      5.641386
  H      -6.192665     -6.451945      4.565485
  H      -5.053032     -7.749834      4.094464
  H      -7.373060     -4.477668      1.621519
  H      -7.535496     -5.176894      3.237795
  H      -5.167331     -5.303205      1.295023
  H      -6.107313     -6.678894      1.935935
  H      -1.602764     -5.225390      1.941891
  H      -3.084968     -4.819070      1.064625
  H      -2.737073     -6.493257      3.608614
  H      -3.423176     -7.036872      2.048788
  C      -0.754082     -2.733478      2.112083
  C      -2.229872     -2.563641      2.500290
  C      -3.046065     -1.892607      1.377290
  C      -2.772205     -0.392041      1.192745
  C      -3.745143      0.230601      0.224720
  C      -5.068411      0.501698      0.615913
  C      -5.998720      1.017703     -0.286440
  C      -5.640576      1.288261     -1.622120
  C      -6.626338      1.837946     -2.581318
  C      -6.247249      2.799804     -3.537899
  C      -7.177386      3.318301     -4.442889
  C      -8.508685      2.886553     -4.411304
  C      -8.900274      1.931244     -3.465892
  C      -7.969351      1.413065     -2.561472
  C      -4.315615      1.021229     -2.012672
  C      -3.388808      0.501472     -1.105390
  C      -7.999166     -1.949473      2.359007
  C      -7.113102     -2.428399      3.515701
  C      -7.973834     -2.781084      4.758539
  C      -7.112253     -3.179481      5.957896
  C      -7.677446     -4.164788      6.934772
  C      -8.285644     -5.360949      6.511328
  C      -8.710731     -6.321789      7.427158
  C      -8.551391     -6.128188      8.815140
  C      -8.959688     -7.162247      9.788093
  C      -8.814245     -8.531048      9.487719
  C      -9.148336     -9.512621     10.424801
  C      -9.639444     -9.147497     11.684371
  C      -9.797713     -7.791136     11.993812
  C      -9.463532     -6.811535     11.056476
  C      -7.958756     -4.925189      9.241019
  C      -7.532127     -3.968284      8.319327
  C      -1.745439     -4.873135      6.680574
  C      -3.230054     -4.518315      6.866324
  C      -3.787285     -4.945844      8.250031
  C      -3.233813     -6.256984      8.848277
  C      -3.963527     -6.644732     10.109349
  C      -3.650441     -6.046881     11.342224
  C      -4.364026     -6.360972     12.500653
  C      -5.413141     -7.300459     12.471973
  C      -6.177202     -7.637472     13.695040
  C      -6.598973     -8.958083     13.942487
  C      -7.327693     -9.276296     15.091225
  C      -7.651780     -8.279946     16.020195
  C      -7.242788     -6.961676     15.785666
  C      -6.513811     -6.644724     14.635866
  C      -5.716440     -7.910841     11.241562
  C      -5.010772     -7.579603     10.083904
  H      -0.201670     -3.277937      2.894827
  H      -0.275625     -1.749802      1.983610
  H      -0.645193     -3.284508      1.163665
  H      -2.257790     -1.878631      3.371099
  H      -4.113141     -2.029477      1.624437
  H      -2.870336     -2.414993      0.419182
  H      -1.741073     -0.225966      0.839841
  H      -2.861053      0.103443      2.176974
  H      -5.372310      0.307242      1.649745
  H      -7.015001      1.238435      0.051322
  H      -5.214888      3.158712     -3.554522
  H      -6.863438      4.070628     -5.170954
  H      -9.236233      3.291953     -5.118517
  H      -9.935228      1.580875     -3.438228
  H      -8.277859      0.652074     -1.839903
  H      -4.014495      1.203750     -3.047759
  H      -2.367230      0.291564     -1.437616
  H      -8.774838     -2.692381      2.112057
  H      -7.395965     -1.762399      1.456829
  H      -8.510254     -1.012867      2.633492
  H      -6.470569     -1.572382      3.806467
  H      -8.675487     -3.588671      4.491276
  H      -8.592371     -1.904230      5.013291
  H      -6.766255     -2.282886      6.495608
  H      -6.184317     -3.648702      5.521749
  H      -8.425620     -5.549402      5.442566
  H      -9.190888     -7.234625      7.064494
  H      -8.394938     -8.824273      8.521441
  H      -9.009415    -10.567967     10.176374
  H      -9.891793     -9.913378     12.421552
  H     -10.180895     -7.494177     12.972916
  H      -9.595813     -5.756135     11.306650
  H      -7.788607     -4.758948     10.307722
  H      -7.049466     -3.054019      8.677961
  H      -1.398429     -4.497911      5.705351
  H      -1.127067     -4.418875      7.472567
  H      -1.577030     -5.961035      6.708600
  H      -3.293151     -3.413181      6.844858
  H      -3.585196     -4.138324      8.975217
  H      -4.884892     -5.015519      8.169522
  H      -2.161591     -6.129717      9.071068
  H      -3.311886     -7.079180      8.119683
  H      -2.827929     -5.326195     11.394430
  H      -4.088608     -5.893246     13.449853
  H      -6.340406     -9.743156     13.227767
  H      -7.638489    -10.309566     15.266272
  H      -8.220809     -8.528573     16.919292
  H      -7.500073     -6.173887     16.498336
  H      -6.216625     -5.609481     14.448834
  H      -6.538593     -8.627034     11.184772
  H      -5.286111     -8.051143      9.135264
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.004977231848
  N      -2.893860     -3.796765      2.933496
  C      -2.711653     -4.944934      2.034744
  C      -3.359516     -6.164230      2.676060
  N      -4.700778     -5.792588      3.243162
  C      -5.735543     -5.662433      2.169029
  C      -6.840943     -4.696891      2.581607
  N      -6.222215     -3.507746      3.166930
  Mo     -4.482562     -3.878727      4.122032
  N      -4.060785     -5.001073      5.720640
  C      -4.298995     -6.437892      5.601889
  C      -5.124960     -6.705888      4.344626
  H      -4.871318     -6.842348      6.460529
  H      -3.351592     -7.017724      5.570949
  H      -6.183251     -6.481546      4.537825
  H      -5.043254     -7.764054      4.029734
  H      -7.426742     -4.462556      1.671499
  H      -7.550044     -5.192837      3.276727
  H      -5.217997     -5.263557      1.286056
  H      -6.136717     -6.658985      1.913759
  H      -1.645354     -5.186093      1.864510
  H      -3.145078     -4.763493      1.027594
  H      -2.748160     -6.499656      3.524567
  H      -3.462677     -7.003046      1.964999
  C      -0.770465     -2.699222      2.143495
  C      -2.254497     -2.544449      2.500829
  C      -3.055279     -1.873292      1.369326
  C      -2.777641     -0.373474      1.189308
  C      -3.739781      0.252744      0.214717
  C      -5.065416      0.524647      0.593485
  C      -5.985963      1.042115     -0.315638
  C      -5.616130      1.313869     -1.646779
  C      -6.591312      1.865208     -2.613471
  C      -6.196282      2.805503     -3.583417
  C      -7.116153      3.325479     -4.495789
  C      -8.453459      2.917449     -4.458700
  C      -8.861108      1.983999     -3.500150
  C      -7.940439      1.464121     -2.588476
  C      -4.288548      1.046711     -2.024553
  C      -3.371602      0.525215     -1.110583
  C      -8.017512     -1.928746      2.434909
  C      -7.135085     -2.436925      3.580879
  C      -7.994672     -2.811874      4.814440
  C      -7.131114     -3.208261      6.011948
  C      -7.686718     -4.206922      6.980193
  C      -8.275039     -5.405493      6.538769
  C      -8.684151     -6.385803      7.438097
  C      -8.523219     -6.213903      8.827318
  C      -8.918415     -7.268915      9.781204
  C      -8.789379     -8.629112      9.442151
  C      -9.117480     -9.632115     10.356383
  C      -9.583020     -9.297795     11.632748
  C      -9.724483     -7.950295     11.981058
  C      -9.398966     -6.949293     11.065534
  C      -7.945701     -5.011047      9.271375
  C      -7.539347     -4.031178      8.365921
  C      -1.747964     -4.927405      6.666675
  C      -3.228325     -4.560892      6.848056
  C      -3.794180     -4.970131      8.233651
  C      -3.268962     -6.286212      8.841182
  C      -3.994583     -6.641199     10.112432
  C      -3.658723     -6.032841     11.333081
  C      -4.366281     -6.315966     12.501348
  C      -5.434597     -7.232299     12.495505
  C      -6.193407     -7.538487     13.728003
  C      -6.667183     -8.839315     13.980066
  C      -7.391456     -9.128230     15.137498
  C      -7.659233     -8.121928     16.071641
  C      -7.197802     -6.823100     15.833306
  C      -6.473164     -6.535467     14.674856
  C      -5.762879     -7.850217     11.276952
  C      -5.061193     -7.552040     10.109722
  H      -0.229735     -3.236548      2.937623
  H      -0.297002     -1.713316      2.020562
  H      -0.636495     -3.251165      1.199887
  H      -2.308827     -1.869644      3.377687
  H      -4.125493     -2.007382      1.601633
  H      -2.871777     -2.394960      0.413226
  H      -1.743453     -0.206128      0.848327
  H      -2.874003      0.119518      2.173334
  H      -5.378420      0.331813      1.623910
  H      -7.003571      1.264337      0.014151
  H      -5.159201      3.147523     -3.604134
  H      -6.789128      4.061037     -5.233951
  H      -9.173199      3.324244     -5.171788
  H      -9.900938      1.651458     -3.467907
  H      -8.261902      0.718828     -1.857517
  H      -3.977348      1.229438     -3.055677
  H      -2.347973      0.315274     -1.433650
  H      -8.791407     -2.664607      2.166180
  H      -7.412765     -1.719229      1.539918
  H      -8.531507     -1.000642      2.729028
  H      -6.484046     -1.594265      3.888876
  H      -8.682704     -3.626990      4.537903
  H      -8.629067     -1.948290      5.074021
  H      -6.783291     -2.313791      6.551021
  H      -6.206951     -3.676568      5.574372
  H      -8.411844     -5.578107      5.467906
  H      -9.153136     -7.297870      7.061770
  H      -8.388824     -8.898490      8.461951
  H      -8.992267    -10.680620     10.076949
  H      -9.828052    -10.080633     12.353041
  H     -10.089209     -7.676728     12.973197
  H      -9.522452     -5.900954     11.344674
  H      -7.774854     -4.860436     10.339426
  H      -7.068876     -3.116780      8.737531
  H      -1.391505     -4.551428      5.696142
  H      -1.128563     -4.484090      7.462913
  H      -1.587796     -6.015672      6.690323
  H      -3.286197     -3.456224      6.817578
  H      -3.576389     -4.163536      8.954361
  H      -4.892465     -5.015052      8.154835
  H      -2.192210     -6.183620      9.052132
  H      -3.371090     -7.114559      8.123704
  H      -2.821308     -5.329874     11.367888
  H      -4.070560     -5.842840     13.440672
  H      -6.451731     -9.633375     13.262281
  H      -7.742714    -10.147113     15.315297
  H      -8.224953     -8.347714     16.977799
  H      -7.410798     -6.026776     16.549861
  H      -6.136513     -5.513865     14.484833
  H      -6.602181     -8.545554     11.236609
  H      -5.357324     -8.028111      9.170602
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.005934158847
  N      -2.901514     -3.827595      2.874950
  C      -2.747682     -4.944371      1.938181
  C      -3.376002     -6.185207      2.557626
  N      -4.697090     -5.834089      3.171395
  C      -5.758905     -5.675887      2.132401
  C      -6.857228     -4.732010      2.608549
  N      -6.231446     -3.559505      3.211060
  Mo     -4.460781     -3.948865      4.094237
  N      -4.034214     -5.102884      5.664624
  C      -4.255351     -6.534352      5.508135
  C      -5.095929     -6.775065      4.255234
  H      -4.809712     -6.968842      6.362493
  H      -3.301449     -7.099855      5.446193
  H      -6.150847     -6.558168      4.470829
  H      -5.016865     -7.823520      3.910548
  H      -7.472939     -4.474238      1.724899
  H      -7.539645     -5.256975      3.308656
  H      -5.268011     -5.244802      1.250122
  H      -6.160369     -6.666822      1.856278
  H      -1.686484     -5.177143      1.728709
  H      -3.211146     -4.730492      0.951810
  H      -2.742489     -6.550227      3.376659
  H      -3.501248     -6.999262      1.821622
  C      -0.776748     -2.708071      2.126819
  C      -2.264610     -2.568707      2.471186
  C      -3.060411     -1.878591      1.348160
  C      -2.775385     -0.377276      1.195216
  C      -3.737123      0.272908      0.237928
  C      -5.057122      0.545377      0.628071
  C      -5.976427      1.088981     -0.263420
  C      -5.611688      1.387605     -1.588316
  C      -6.585384      1.969054     -2.536699
  C      -6.182959      2.911673     -3.499010
  C      -7.100599      3.460139     -4.393395
  C      -8.443457      3.079391     -4.346405
  C      -8.858725      2.144284     -3.395779
  C      -7.940561      1.595892     -2.501824
  C      -4.289321      1.118522     -1.977373
  C      -3.373577      0.570643     -1.081170
  C      -8.018980     -1.943332      2.543948
  C      -7.132582     -2.497548      3.665562
  C      -7.986396     -2.910779      4.889467
  C      -7.113422     -3.325768      6.073526
  C      -7.654819     -4.358886      7.015273
  C      -8.218544     -5.553319      6.535794
  C      -8.606379     -6.569892      7.400302
  C      -8.444023     -6.443974      8.792574
  C      -8.815468     -7.539394      9.709523
  C      -8.680753     -8.883751      9.317699
  C      -8.988648     -9.922367     10.195070
  C      -9.440002     -9.642225     11.486882
  C      -9.586169     -8.312534     11.888617
  C      -9.280740     -7.275320     11.010258
  C      -7.888530     -5.246949      9.274496
  C      -7.506897     -4.228267      8.403977
  C      -1.727965     -5.080214      6.622909
  C      -3.198257     -4.673879      6.789712
  C      -3.786510     -5.035823      8.178919
  C      -3.331755     -6.355865      8.826946
  C      -4.069873     -6.606930     10.114685
  C      -3.690665     -5.960886     11.300712
  C      -4.404269     -6.142334     12.482635
  C      -5.525687     -6.989048     12.526559
  C      -6.293694     -7.187299     13.773702
  C      -6.863877     -8.434698     14.080547
  C      -7.593337     -8.621088     15.252900
  C      -7.770492     -7.563767     16.148346
  C      -7.213044     -6.317027     15.855873
  C      -6.483173     -6.131759     14.682644
  C      -5.899594     -7.642309     11.342063
  C      -5.189182     -7.447617     10.160679
  H      -0.243870     -3.251898      2.919947
  H      -0.306608     -1.720270      2.018838
  H      -0.629469     -3.247753      1.179459
  H      -2.335281     -1.915553      3.362426
  H      -4.131016     -2.011474      1.576989
  H      -2.880324     -2.383687      0.384123
  H      -1.742098     -0.208836      0.855402
  H      -2.865002      0.096890      2.187951
  H      -5.366246      0.333936      1.654819
  H      -6.988605      1.312797      0.078017
  H      -5.141046      3.234463     -3.527200
  H      -6.766752      4.197053     -5.125781
  H      -9.161909      3.508820     -5.045947
  H      -9.903770      1.832629     -3.355661
  H      -8.269840      0.848214     -1.778418
  H      -3.980629      1.320360     -3.004481
  H      -2.353839      0.361796     -1.413704
  H      -8.793621     -2.666484      2.249128
  H      -7.417516     -1.700960      1.656412
  H      -8.532039     -1.028528      2.874145
  H      -6.469425     -1.674565      3.997448
  H      -8.661122     -3.728721      4.594376
  H      -8.635893     -2.066168      5.170418
  H      -6.766332     -2.442283      6.629561
  H      -6.194506     -3.782900      5.622117
  H      -8.350274     -5.692752      5.460642
  H      -9.058544     -7.475962      6.993407
  H      -8.292874     -9.113229      8.324326
  H      -8.860580    -10.957325      9.873181
  H      -9.669565    -10.453723     12.178651
  H      -9.938886     -8.081290     12.894623
  H      -9.410938     -6.241235     11.331897
  H      -7.714456     -5.130071     10.345273
  H      -7.053337     -3.319236      8.805506
  H      -1.353799     -4.721106      5.653763
  H      -1.103628     -4.649115      7.420207
  H      -1.596500     -6.170788      6.655431
  H      -3.231252     -3.568881      6.740415
  H      -3.535614     -4.224578      8.882264
  H      -4.884304     -5.030192      8.094449
  H      -2.250066     -6.308812      9.028635
  H      -3.485586     -7.203933      8.143896
  H      -2.813150     -5.309506     11.297368
  H      -4.071964     -5.643620     13.394879
  H      -6.719389     -9.270310     13.394699
  H      -8.020560     -9.601013     15.472757
  H      -8.340742     -7.709724     17.066841
  H      -7.354070     -5.480352     16.542190
  H      -6.071270     -5.148119     14.451176
  H      -6.782259     -8.281902     11.337761
  H      -5.520782     -7.948825      9.248158
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.007087626386
  N      -2.911301     -3.811811      2.858461
  C      -2.761518     -4.922988      1.914386
  C      -3.369643     -6.172392      2.536839
  N      -4.685866     -5.835674      3.169877
  C      -5.763575     -5.687322      2.144800
  C      -6.866237     -4.757592      2.637589
  N      -6.245350     -3.578232      3.230941
  Mo     -4.459165     -3.948665      4.089734
  N      -4.031000     -5.094015      5.665573
  C      -4.215077     -6.529718      5.503603
  C      -5.061556     -6.782834      4.257636
  H      -4.752620     -6.981734      6.360303
  H      -3.248152     -7.071434      5.431193
  H      -6.117847     -6.580428      4.481618
  H      -4.970877     -7.829639      3.910858
  H      -7.498485     -4.507864      1.763167
  H      -7.531544     -5.291782      3.347426
  H      -5.288504     -5.248253      1.257606
  H      -6.155532     -6.682896      1.871310
  H      -1.701290     -5.145144      1.688068
  H      -3.241178     -4.709056      0.935783
  H      -2.722786     -6.536994      3.345891
  H      -3.498080     -6.984175      1.798618
  C      -0.784147     -2.675522      2.144747
  C      -2.279286     -2.548792      2.460089
  C      -3.062651     -1.868879      1.322757
  C      -2.777291     -0.368275      1.162378
  C      -3.732853      0.277666      0.195998
  C      -5.055568      0.552202      0.576293
  C      -5.967970      1.096092     -0.322325
  C      -5.594126      1.392962     -1.645382
  C      -6.559892      1.976554     -2.600780
  C      -6.146025      2.907226     -3.570332
  C      -7.056137      3.458255     -4.471028
  C      -8.403301      3.092396     -4.423693
  C      -8.830151      2.169408     -3.466118
  C      -7.919443      1.618469     -2.565896
  C      -4.269320      1.120392     -2.024721
  C      -3.360371      0.572381     -1.121485
  C      -8.022727     -1.957401      2.549267
  C      -7.147072     -2.513902      3.677867
  C      -8.007479     -2.928074      4.894808
  C      -7.139521     -3.313269      6.092749
  C      -7.680675     -4.332539      7.050323
  C      -8.214559     -5.546750      6.586065
  C      -8.610923     -6.547219      7.465054
  C      -8.486980     -6.385238      8.857717
  C      -8.876345     -7.460511      9.790781
  C      -8.724911     -8.813233      9.434670
  C      -9.051888     -9.832673     10.327735
  C      -9.539042     -9.524718     11.600316
  C      -9.701543     -8.186478     11.966571
  C      -9.377574     -7.168678     11.072211
  C      -7.955567     -5.170992      9.323930
  C      -7.564587     -4.168328      8.438558
  C      -1.732250     -5.018481      6.638876
  C      -3.211388     -4.642722      6.794047
  C      -3.799790     -5.016958      8.179449
  C      -3.310357     -6.326966      8.822453
  C      -4.041368     -6.614080     10.106633
  C      -3.703318     -5.946642     11.293390
  C      -4.410361     -6.165531     12.472738
  C      -5.481476     -7.075435     12.515285
  C      -6.244457     -7.311047     13.759307
  C      -6.759710     -8.583620     14.061545
  C      -7.492543     -8.803572     15.226182
  C      -7.728479     -7.755504     16.119137
  C      -7.223464     -6.484885     15.833139
  C      -6.490017     -6.266156     14.667696
  C      -5.811859     -7.752419     11.330343
  C      -5.111134     -7.517304     10.150142
  H      -0.261311     -3.205837      2.953829
  H      -0.320603     -1.684731      2.033575
  H      -0.613189     -3.224237      1.206203
  H      -2.374862     -1.894842      3.348689
  H      -4.136082     -1.999932      1.540788
  H      -2.873148     -2.380795      0.363981
  H      -1.741551     -0.200819      0.829075
  H      -2.872856      0.111157      2.152283
  H      -5.372323      0.342992      1.601463
  H      -6.981667      1.322884      0.013191
  H      -5.100817      3.219769     -3.598968
  H      -6.712705      4.185641     -5.208771
  H      -9.115964      3.523934     -5.128132
  H      -9.878712      1.869216     -3.425134
  H      -8.258579      0.879579     -1.837769
  H      -3.952664      1.319474     -3.050133
  H      -2.338371      0.362353     -1.446929
  H      -8.790299     -2.682678      2.240326
  H      -7.412069     -1.706815      1.669912
  H      -8.545489     -1.047334      2.878014
  H      -6.482942     -1.693409      4.014568
  H      -8.663074     -3.762538      4.601564
  H      -8.677713     -2.093852      5.158684
  H      -6.802529     -2.415692      6.632316
  H      -6.215903     -3.774462      5.658179
  H      -8.317975     -5.712548      5.511315
  H      -9.043345     -7.467852      7.068978
  H      -8.307488     -9.063864      8.457927
  H      -8.910839    -10.874370     10.033527
  H      -9.783426    -10.321091     12.304796
  H     -10.078761     -7.932934     12.958378
  H      -9.521950     -6.127942     11.365862
  H      -7.810848     -5.025384     10.395848
  H      -7.133633     -3.243272      8.828872
  H      -1.354732     -4.646647      5.675589
  H      -1.123633     -4.580432      7.444793
  H      -1.578824     -6.106553      6.666615
  H      -3.269872     -3.538674      6.739800
  H      -3.572760     -4.200992      8.885753
  H      -4.897429     -5.038255      8.089491
  H      -2.230674     -6.248624      9.026549
  H      -3.435378     -7.175017      8.132919
  H      -2.863621     -5.246878     11.292343
  H      -4.109700     -5.646600     13.384884
  H      -6.570926     -9.411967     13.377408
  H      -7.877506     -9.802178     15.441006
  H      -8.302158     -7.927410     17.031203
  H      -7.409360     -5.655484     16.517908
  H      -6.122184     -5.264006     14.440484
  H      -6.655272     -8.443240     11.323436
  H      -5.409531     -8.039299      9.237512
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.007721676475
  N      -2.919063     -3.813410      2.824513
  C      -2.775256     -4.915818      1.869740
  C      -3.366287     -6.174975      2.490109
  N      -4.675011     -5.851641      3.143630
  C      -5.768004     -5.703833      2.135102
  C      -6.871334     -4.788184      2.653061
  N      -6.252918     -3.609049      3.247886
  Mo     -4.450856     -3.969773      4.071000
  N      -4.031731     -5.113331      5.647259
  C      -4.180508     -6.551265      5.470885
  C      -5.030666     -6.809174      4.228708
  H      -4.703040     -7.024512      6.325530
  H      -3.201967     -7.069733      5.385921
  H      -6.087332     -6.620989      4.463012
  H      -4.929887     -7.852853      3.875820
  H      -7.521235     -4.538060      1.791794
  H      -7.518523     -5.336883      3.368832
  H      -5.310153     -5.250735      1.245823
  H      -6.155281     -6.699981      1.857030
  H      -1.716865     -5.128430      1.625670
  H      -3.271100     -4.697481      0.900246
  H      -2.704979     -6.541836      3.286650
  H      -3.498326     -6.981015      1.746031
  C      -0.789638     -2.663092      2.141042
  C      -2.289879     -2.546898      2.435338
  C      -3.063801     -1.868363      1.290307
  C      -2.770948     -0.369106      1.127671
  C      -3.723317      0.282686      0.161697
  C      -5.043739      0.566380      0.543137
  C      -5.951690      1.121769     -0.353076
  C      -5.576156      1.420968     -1.675153
  C      -6.536958      2.018670     -2.627136
  C      -6.113662      2.943977     -3.597945
  C      -7.019243      3.509237     -4.494439
  C      -8.371573      3.163538     -4.441889
  C      -8.807893      2.246153     -3.483179
  C      -7.901672      1.680967     -2.587216
  C      -4.254018      1.137171     -2.056039
  C      -3.349228      0.578211     -1.155198
  C      -8.017264     -1.973813      2.564991
  C      -7.153104     -2.544639      3.695185
  C      -8.021367     -2.967540      4.903283
  C      -7.157144     -3.334175      6.110370
  C      -7.696895     -4.345660      7.077279
  C      -8.196076     -5.579040      6.625156
  C      -8.586967     -6.572386      7.514582
  C      -8.489819     -6.384427      8.906167
  C      -8.868892     -7.453231      9.850493
  C      -8.695867     -8.808250      9.513069
  C      -9.012077     -9.820530     10.418062
  C      -9.510358     -9.503161     11.684166
  C      -9.694745     -8.162664     12.031478
  C      -9.380988     -7.152102     11.125344
  C      -7.992456     -5.151425      9.359870
  C      -7.608656     -4.155507      8.464059
  C      -1.747862     -5.008192      6.656561
  C      -3.233404     -4.647446      6.784473
  C      -3.836940     -5.020440      8.163988
  C      -3.341341     -6.324678      8.814822
  C      -4.071452     -6.613175     10.099659
  C      -3.763479     -5.911890     11.274948
  C      -4.466165     -6.135691     12.455702
  C      -5.501115     -7.085956     12.512878
  C      -6.256972     -7.328328     13.760136
  C      -6.724061     -8.613994     14.084973
  C      -7.449490     -8.840981     15.252971
  C      -7.727084     -7.786980     16.126842
  C      -7.269991     -6.503447     15.818606
  C      -6.543430     -6.277824     14.650138
  C      -5.800341     -7.797458     11.339603
  C      -5.106025     -7.555885     10.156532
  H      -0.275841     -3.185481      2.961004
  H      -0.331345     -1.669835      2.030136
  H      -0.600960     -3.216002      1.208206
  H      -2.404598     -1.895732      3.323924
  H      -4.138961     -1.994125      1.504263
  H      -2.871683     -2.383426      0.333883
  H      -1.734442     -0.208585      0.793473
  H      -2.862826      0.112100      2.117086
  H      -5.362354      0.355673      1.567431
  H      -6.962755      1.356607     -0.015031
  H      -5.064354      3.242133     -3.630912
  H      -6.667852      4.231924     -5.233115
  H      -9.080733      3.606347     -5.142929
  H      -9.860713      1.961767     -3.437561
  H      -8.249674      0.946374     -1.858886
  H      -3.935505      1.335951     -3.080972
  H      -2.329178      0.361205     -1.482251
  H      -8.777952     -2.697048      2.234489
  H      -7.396431     -1.707012      1.697482
  H      -8.548255     -1.071618      2.902136
  H      -6.486932     -1.730553      4.043537
  H      -8.657849     -3.815360      4.605808
  H      -8.710910     -2.146230      5.157833
  H      -6.832750     -2.426770      6.641149
  H      -6.228496     -3.793957      5.688913
  H      -8.273560     -5.766170      5.551659
  H      -8.990422     -7.509638      7.126737
  H      -8.269370     -9.066244      8.541878
  H      -8.854779    -10.863848     10.138006
  H      -9.747957    -10.293881     12.397414
  H     -10.080340     -7.901509     13.018118
  H      -9.542010     -6.109924     11.405151
  H      -7.867741     -4.984116     10.431180
  H      -7.203164     -3.215466      8.845931
  H      -1.355604     -4.631007      5.701194
  H      -1.158794     -4.565898      7.474562
  H      -1.584826     -6.094796      6.685505
  H      -3.303433     -3.544109      6.721767
  H      -3.623838     -4.200264      8.869820
  H      -4.933060     -5.051245      8.061433
  H      -2.262645     -6.237023      9.020783
  H      -3.458185     -7.176609      8.128749
  H      -2.950548     -5.181187     11.263929
  H      -4.187324     -5.589278     13.358744
  H      -6.502292     -9.447588     13.417181
  H      -7.796269     -9.849709     15.485067
  H      -8.295378     -7.964302     17.041291
  H      -7.487619     -5.669585     16.488513
  H      -6.213598     -5.266298     14.406537
  H      -6.614716     -8.522425     11.342840
  H      -5.379934     -8.106545      9.253130
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.008224627765
  N      -2.914685     -3.824353      2.781980
  C      -2.778476     -4.917866      1.815275
  C      -3.356260     -6.186234      2.431828
  N      -4.655424     -5.874093      3.107653
  C      -5.765295     -5.718777      2.119204
  C      -6.864108     -4.814986      2.669856
  N      -6.241896     -3.642183      3.272419
  Mo     -4.424708     -4.001749      4.049309
  N      -4.018152     -5.148333      5.621279
  C      -4.138563     -6.587479      5.426832
  C      -4.993095     -6.844400      4.186891
  H      -4.646961     -7.082128      6.277670
  H      -3.151103     -7.085701      5.326832
  H      -6.049168     -6.669903      4.433907
  H      -4.884238     -7.884351      3.826085
  H      -7.533036     -4.557143      1.825834
  H      -7.492824     -5.379797      3.389970
  H      -5.326670     -5.248561      1.228963
  H      -6.154450     -6.711705      1.832800
  H      -1.722868     -5.123299      1.553694
  H      -3.289732     -4.693271      0.855170
  H      -2.679308     -6.555785      3.214126
  H      -3.492692     -6.985028      1.680651
  C      -0.784838     -2.665166      2.112166
  C      -2.286921     -2.555098      2.400816
  C      -3.059252     -1.871360      1.256439
  C      -2.755124     -0.374068      1.092249
  C      -3.711796      0.288541      0.137215
  C      -5.025370      0.583727      0.533380
  C      -5.936806      1.152640     -0.351270
  C      -5.571912      1.453806     -1.675929
  C      -6.536748      2.066238     -2.614925
  C      -6.114234      2.990876     -3.586910
  C      -7.023884      3.570397     -4.470531
  C      -8.379632      3.239979     -4.403621
  C      -8.815103      2.323226     -3.443645
  C      -7.904756      1.743715     -2.560698
  C      -4.256847      1.157397     -2.071855
  C      -3.348236      0.585428     -1.182526
  C      -7.989454     -1.981391      2.603301
  C      -7.134287     -2.575979      3.728152
  C      -8.008175     -3.007807      4.930499
  C      -7.146169     -3.375241      6.140348
  C      -7.692504     -4.386265      7.103911
  C      -8.171108     -5.626966      6.649661
  C      -8.566890     -6.620363      7.537469
  C      -8.493052     -6.425889      8.929789
  C      -8.872426     -7.496313      9.872674
  C      -8.692053     -8.850899      9.537117
  C      -9.010636     -9.864228     10.440347
  C      -9.515680     -9.548319     11.704499
  C      -9.704984     -8.208140     12.050933
  C      -9.391296     -7.196667     11.145322
  C      -8.016297     -5.185299      9.385447
  C      -7.630359     -4.188710      8.491121
  C      -1.745705     -5.027649      6.664511
  C      -3.236144     -4.674552      6.766293
  C      -3.854795     -5.038621      8.142507
  C      -3.363023     -6.336715      8.809909
  C      -4.094007     -6.606159     10.099076
  C      -3.816950     -5.855553     11.251765
  C      -4.520739     -6.062241     12.435258
  C      -5.523866     -7.044527     12.518581
  C      -6.281767     -7.268772     13.767953
  C      -6.698930     -8.559096     14.138893
  C      -7.427461     -8.770325     15.308163
  C      -7.759290     -7.695124     16.136396
  C      -7.352371     -6.406479     15.781621
  C      -6.621851     -6.196850     14.612318
  C      -5.790241     -7.805670     11.369215
  C      -5.096820     -7.580555     10.182084
  H      -0.274169     -3.184840      2.935906
  H      -0.330552     -1.669948      2.002097
  H      -0.589802     -3.218678      1.180858
  H      -2.408924     -1.907540      3.291258
  H      -4.134165     -1.989578      1.476470
  H      -2.873425     -2.387841      0.299668
  H      -1.720999     -0.224789      0.745848
  H      -2.831985      0.107695      2.082649
  H      -5.336220      0.370681      1.559601
  H      -6.941812      1.396121     -0.001186
  H      -5.062100      3.277675     -3.631635
  H      -6.672743      4.292058     -5.210437
  H      -9.091878      3.693996     -5.094419
  H      -9.870613      2.050796     -3.386624
  H      -8.253639      1.009907     -1.831884
  H      -3.946581      1.356072     -3.099451
  H      -2.334104      0.359182     -1.521669
  H      -8.748032     -2.696763      2.251025
  H      -7.360618     -1.697037      1.747128
  H      -8.522018     -1.086434      2.956997
  H      -6.462104     -1.772117      4.089175
  H      -8.633907     -3.861256      4.625200
  H      -8.707676     -2.195432      5.185988
  H      -6.831576     -2.466094      6.674599
  H      -6.214527     -3.830643      5.724722
  H      -8.228075     -5.819977      5.575646
  H      -8.952777     -7.563795      7.146583
  H      -8.258671     -9.108843      8.568832
  H      -8.848390    -10.907150     10.161237
  H      -9.754362    -10.339823     12.416585
  H     -10.094899     -7.948102     13.036492
  H      -9.556967     -6.155145     11.425014
  H      -7.908104     -5.011547     10.457579
  H      -7.240646     -3.243120      8.876086
  H      -1.339103     -4.648338      5.715853
  H      -1.173991     -4.581468      7.492592
  H      -1.578899     -6.113524      6.696627
  H      -3.309025     -3.571520      6.695165
  H      -3.648627     -4.211993      8.842695
  H      -4.949320     -5.073099      8.029292
  H      -2.284338     -6.248247      9.015613
  H      -3.483135     -7.196847      8.135059
  H      -3.028673     -5.098724     11.220805
  H      -4.266761     -5.475529     13.320360
  H      -6.435959     -9.408717     13.506933
  H      -7.734559     -9.782924     15.576821
  H      -8.330452     -7.859933     17.051495
  H      -7.612011     -5.556616     16.415634
  H      -6.331713     -5.182394     14.332523
  H      -6.580531     -8.556671     11.391804
  H      -5.347658     -8.168858      9.295849
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.008590173542
  N      -2.902815     -3.823020      2.741717
  C      -2.774365     -4.909750      1.764450
  C      -3.340446     -6.185752      2.378586
  N      -4.629283     -5.883427      3.077275
  C      -5.756554     -5.717050      2.110521
  C      -6.847925     -4.825460      2.697043
  N      -6.218063     -3.662378      3.310646
  Mo     -4.386006     -4.021441      4.035895
  N      -3.986959     -5.176907      5.598391
  C      -4.087686     -6.616225      5.385596
  C      -4.949997     -6.867483      4.149437
  H      -4.580765     -7.130700      6.233443
  H      -3.094129     -7.097462      5.267188
  H      -6.004810     -6.705561      4.410133
  H      -4.835036     -7.903122      3.778951
  H      -7.534896     -4.555315      1.871832
  H      -7.459703     -5.406171      3.419369
  H      -5.337213     -5.229015      1.220414
  H      -6.150279     -6.705236      1.814703
  H      -1.721959     -5.109685      1.487041
  H      -3.299571     -4.680188      0.812975
  H      -2.648398     -6.556890      3.147056
  H      -3.482102     -6.978173      1.621601
  C      -0.775640     -2.659761      2.066583
  C      -2.276476     -2.551878      2.363926
  C      -3.055201     -1.862201      1.226356
  C      -2.741651     -0.367279      1.057371
  C      -3.705806      0.301777      0.113877
  C      -5.012987      0.604867      0.525511
  C      -5.931420      1.179111     -0.349096
  C      -5.579868      1.477496     -1.678166
  C      -6.552701      2.094310     -2.606389
  C      -6.137603      3.020000     -3.580682
  C      -7.054956      3.603279     -4.454369
  C      -8.410919      3.275394     -4.374791
  C      -8.838853      2.357272     -3.412347
  C      -7.920768      1.774015     -2.539388
  C      -4.271187      1.173651     -2.089365
  C      -3.355500      0.596477     -1.210150
  C      -7.954780     -1.979566      2.666091
  C      -7.101031     -2.595511      3.780506
  C      -7.973281     -3.035989      4.982101
  C      -7.109161     -3.410010      6.190177
  C      -7.662002     -4.422204      7.148725
  C      -8.127411     -5.666752      6.691132
  C      -8.531823     -6.659938      7.576084
  C      -8.481862     -6.460721      8.969073
  C      -8.868157     -7.531100      9.909935
  C      -8.674190     -8.885707      9.581601
  C      -8.997073     -9.898370     10.484423
  C      -9.520992     -9.581900     11.741145
  C      -9.724228     -8.241672     12.080310
  C      -9.405698     -7.230909     11.175068
  C      -8.020789     -5.215010      9.427962
  C      -7.625257     -4.219488      8.536315
  C      -1.722859     -5.062074      6.669229
  C      -3.214482     -4.704467      6.749739
  C      -3.850316     -5.061006      8.120183
  C      -3.384006     -6.366167      8.793332
  C      -4.122296     -6.615321     10.083257
  C      -3.866497     -5.831305     11.219215
  C      -4.577595     -6.019565     12.401825
  C      -5.566273     -7.015277     12.500677
  C      -6.334733     -7.218281     13.747226
  C      -6.731213     -8.505725     14.149548
  C      -7.470005     -8.698053     15.316076
  C      -7.832302     -7.606152     16.109521
  C      -7.446779     -6.319965     15.722248
  C      -6.706386     -6.129215     14.555452
  C      -5.809474     -7.810375     11.369940
  C      -5.108951     -7.604340     10.183098
  H      -0.261016     -3.180577      2.887322
  H      -0.324165     -1.663145      1.956781
  H      -0.585027     -3.211279      1.133134
  H      -2.394123     -1.906950      3.256868
  H      -4.128196     -1.973558      1.458689
  H      -2.880785     -2.380598      0.268508
  H      -1.711605     -0.228742      0.694766
  H      -2.801207      0.117086      2.047717
  H      -5.313781      0.392767      1.555121
  H      -6.931233      1.427863      0.012243
  H      -5.085214      3.304468     -3.635992
  H      -6.709615      4.325619     -5.196477
  H      -9.129022      3.732242     -5.057769
  H      -9.894373      2.086727     -3.345630
  H      -8.264577      1.039442     -1.808785
  H      -3.971496      1.370047     -3.120678
  H      -2.346877      0.363737     -1.561374
  H      -8.713458     -2.687242      2.298350
  H      -7.323746     -1.678752      1.816987
  H      -8.486365     -1.091596      3.038721
  H      -6.422817     -1.800173      4.149919
  H      -8.594084     -3.891443      4.671183
  H      -8.676418     -2.229252      5.244522
  H      -6.802924     -2.501550      6.731178
  H      -6.175008     -3.858415      5.774994
  H      -8.167847     -5.863095      5.616708
  H      -8.906411     -7.606263      7.181146
  H      -8.225343     -9.145104      8.620782
  H      -8.823575    -10.941125     10.211145
  H      -9.764314    -10.372947     12.452340
  H     -10.129926     -7.981276     13.059501
  H      -9.582019     -6.189878     11.450030
  H      -7.929677     -5.036538     10.500936
  H      -7.248429     -3.270193      8.925393
  H      -1.301800     -4.683033      5.726610
  H      -1.163243     -4.616652      7.505860
  H      -1.560888     -6.148728      6.703349
  H      -3.280647     -3.600771      6.675673
  H      -3.638578     -4.235994      8.820484
  H      -4.943774     -5.082991      7.996591
  H      -2.303942     -6.298162      9.000093
  H      -3.523482     -7.226203      8.122070
  H      -3.090309     -5.062566     11.176106
  H      -4.342447     -5.405333     13.273575
  H      -6.445547     -9.367478     13.543975
  H      -7.760751     -9.708471     15.610237
  H      -8.411094     -7.756072     17.022496
  H      -7.730756     -5.457665     16.328605
  H      -6.431908     -5.117444     14.250517
  H      -6.586874     -8.574277     11.406043
  H      -5.343209     -8.218374      9.309857
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.008872038285
  N      -2.895867     -3.818792      2.703609
  C      -2.780911     -4.896010      1.712303
  C      -3.332727     -6.180806      2.322590
  N      -4.607860     -5.890841      3.050636
  C      -5.756285     -5.710012      2.110917
  C      -6.836964     -4.833373      2.739308
  N      -6.195222     -3.682622      3.364482
  Mo     -4.346515     -4.041862      4.030481
  N      -3.942260     -5.213485      5.576840
  C      -4.029345     -6.651158      5.342725
  C      -4.907160     -6.891232      4.114823
  H      -4.502280     -7.186091      6.188789
  H      -3.031906     -7.116651      5.199189
  H      -5.959407     -6.741147      4.392606
  H      -4.789343     -7.920892      3.729440
  H      -7.542671     -4.547140      1.935826
  H      -7.431596     -5.430233      3.462808
  H      -5.357995     -5.202873      1.221787
  H      -6.154811     -6.693102      1.804826
  H      -1.733164     -5.090389      1.414979
  H      -3.322882     -4.658541      0.772232
  H      -2.624436     -6.557264      3.073696
  H      -3.485044     -6.964879      1.558901
  C      -0.773593     -2.652631      2.015416
  C      -2.271236     -2.545431      2.329140
  C      -3.060637     -1.846957      1.204259
  C      -2.739097     -0.354176      1.033268
  C      -3.708704      0.320752      0.099449
  C      -5.011586      0.628526      0.521723
  C      -5.934671      1.206525     -0.345870
  C      -5.591891      1.503921     -1.677646
  C      -6.569807      2.123570     -2.598695
  C      -6.159453      3.050841     -3.573478
  C      -7.081490      3.636291     -4.441017
  C      -8.437240      3.308841     -4.354428
  C      -8.860374      2.389060     -3.391246
  C      -7.937608      1.803669     -2.524384
  C      -4.287469      1.196299     -2.099081
  C      -3.367242      0.615372     -1.226968
  C      -7.924105     -1.975916      2.759451
  C      -7.065097     -2.615289      3.856630
  C      -7.928838     -3.066960      5.059685
  C      -7.059684     -3.456229      6.260982
  C      -7.619580     -4.478261      7.205450
  C      -8.081525     -5.717877      6.730732
  C      -8.502269     -6.717523      7.601085
  C      -8.472894     -6.530360      8.996244
  C      -8.876691     -7.607182      9.922396
  C      -8.688767     -8.959952      9.582656
  C      -9.025447     -9.979194     10.473127
  C      -9.558253     -9.671464     11.728480
  C      -9.756577     -8.333147     12.078496
  C      -9.424186     -7.315762     11.185504
  C      -8.014074     -5.290046      9.472568
  C      -7.602345     -4.287956      8.595329
  C      -1.680828     -5.121139      6.662487
  C      -3.169116     -4.746875      6.729983
  C      -3.819520     -5.086592      8.097038
  C      -3.388075     -6.398565      8.780351
  C      -4.132987     -6.615573     10.072974
  C      -3.890546     -5.797861     11.188634
  C      -4.611403     -5.955960     12.370059
  C      -5.596118     -6.953798     12.488094
  C      -6.381595     -7.122012     13.729452
  C      -6.776268     -8.398784     14.166255
  C      -7.533821     -8.558616     15.325698
  C      -7.916403     -7.444037     16.077151
  C      -7.531730     -6.168227     15.655849
  C      -6.772554     -6.009887     14.496053
  C      -5.823554     -7.783434     11.379778
  C      -5.113163     -7.608135     10.193830
  H      -0.250868     -3.179481      2.827265
  H      -0.323158     -1.655149      1.908467
  H      -0.593279     -3.197690      1.076157
  H      -2.377981     -1.906134      3.227366
  H      -4.131134     -1.952300      1.450218
  H      -2.900786     -2.364771      0.243496
  H      -1.712685     -0.223304      0.657722
  H      -2.783992      0.130814      2.024125
  H      -5.305318      0.417266      1.553762
  H      -6.931066      1.458668      0.022606
  H      -5.107069      3.334457     -3.634427
  H      -6.740003      4.359910     -5.183758
  H      -9.158914      3.767270     -5.032663
  H      -9.915668      2.118733     -3.319391
  H      -8.277734      1.068031     -1.793023
  H      -3.994812      1.392886     -3.132459
  H      -2.362024      0.379293     -1.585838
  H      -8.686810     -2.673976      2.381703
  H      -7.297052     -1.659281      1.912881
  H      -8.450875     -1.094386      3.153935
  H      -6.377886     -1.830180      4.231798
  H      -8.550699     -3.919749      4.742982
  H      -8.630413     -2.263412      5.335565
  H      -6.757208     -2.554197      6.815162
  H      -6.124556     -3.895647      5.840370
  H      -8.109314     -5.904098      5.653980
  H      -8.874814     -7.658700      7.191869
  H      -8.233212     -9.213818      8.623499
  H      -8.855992    -11.020416     10.191375
  H      -9.812682    -10.467903     12.429847
  H     -10.169332     -8.079676     13.056691
  H      -9.596594     -6.276397     11.469378
  H      -7.938541     -5.120657     10.548269
  H      -7.230313     -3.342631      8.998682
  H      -1.247556     -4.749533      5.722355
  H      -1.124666     -4.678053      7.502639
  H      -1.531341     -6.209505      6.701789
  H      -3.221008     -3.642359      6.651671
  H      -3.594379     -4.262709      8.794492
  H      -4.912382     -5.086813      7.965396
  H      -2.305938     -6.360291      8.985008
  H      -3.555113     -7.259885      8.117198
  H      -3.118973     -5.025494     11.130426
  H      -4.389475     -5.314282     13.225411
  H      -6.476488     -9.277098     13.592071
  H      -7.824038     -9.560903     15.647077
  H      -8.510050     -7.568454     16.984490
  H      -7.831702     -5.288954     16.229355
  H      -6.498525     -5.006650     14.163526
  H      -6.598612     -8.548598     11.431082
  H      -5.336523     -8.248177      9.336443
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009098592400
  N      -2.901289     -3.805650      2.671020
  C      -2.803133     -4.875148      1.668175
  C      -3.340235     -6.166697      2.277267
  N      -4.599425     -5.887745      3.036170
  C      -5.769560     -5.693905      2.125465
  C      -6.837024     -4.831598      2.794285
  N      -6.180917     -3.693189      3.427908
  Mo     -4.316044     -4.050114      4.034083
  N      -3.896950     -5.239959      5.562297
  C      -3.974833     -6.674819      5.307734
  C      -4.874514     -6.903019      4.093615
  H      -4.423713     -7.228775      6.154024
  H      -2.975615     -7.125683      5.134875
  H      -5.922744     -6.763461      4.391373
  H      -4.756831     -7.926398      3.692155
  H      -7.559706     -4.529180      2.012320
  H      -7.416310     -5.441717      3.518920
  H      -5.392299     -5.170342      1.236816
  H      -6.172788     -6.672758      1.811784
  H      -1.760783     -5.065328      1.350502
  H      -3.362236     -4.631206      0.739938
  H      -2.616142     -6.548731      3.010402
  H      -3.506848     -6.943715      1.509214
  C      -0.784859     -2.642040      1.959881
  C      -2.277652     -2.531765      2.295080
  C      -3.079100     -1.825630      1.184077
  C      -2.749692     -0.335353      1.009209
  C      -3.718846      0.342215      0.076929
  C      -5.020710      0.654519      0.499363
  C      -5.942039      1.234058     -0.369176
  C      -5.598122      1.528190     -1.701515
  C      -6.574020      2.148597     -2.624135
  C      -6.161038      3.076535     -3.597088
  C      -7.080827      3.662063     -4.466954
  C      -8.436616      3.333843     -4.384356
  C      -8.862295      2.413512     -3.422803
  C      -7.941818      1.828086     -2.553483
  C      -4.294799      1.216515     -2.122858
  C      -3.376512      0.634183     -1.249812
  C      -7.906594     -1.968168      2.863906
  C      -7.036815     -2.625096      3.942401
  C      -7.886651     -3.085340      5.150494
  C      -7.009079     -3.487163      6.342895
  C      -7.572360     -4.518048      7.276070
  C      -8.029488     -5.754347      6.788030
  C      -8.462411     -6.758871      7.646771
  C      -8.451331     -6.579945      9.043071
  C      -8.869606     -7.660567      9.958079
  C      -8.680680     -9.012183      9.613831
  C      -9.028770    -10.035035     10.495652
  C      -9.576007     -9.732368     11.745913
  C      -9.776551     -8.395373     12.099650
  C      -9.431540     -7.374283     11.215909
  C      -7.995205     -5.343917      9.533009
  C      -7.570581     -4.337220      8.667361
  C      -1.638559     -5.174718      6.659579
  C      -3.121983     -4.781788      6.717683
  C      -3.786316     -5.108248      8.080642
  C      -3.386465     -6.427171      8.768937
  C      -4.141082     -6.626168     10.059647
  C      -3.925505     -5.778518     11.158449
  C      -4.659480     -5.918984     12.333702
  C      -5.630032     -6.929128     12.464092
  C      -6.433896     -7.072936     13.697266
  C      -6.811837     -8.341952     14.170211
  C      -7.587625     -8.477313     15.320711
  C      -8.005519     -7.345603     16.026454
  C      -7.636954     -6.077447     15.569541
  C      -6.858957     -5.943445     14.419132
  C      -5.828467     -7.790867     11.374525
  C      -5.105229     -7.632569     10.193610
  H      -0.252099     -3.177232      2.759682
  H      -0.332741     -1.645020      1.855592
  H      -0.619642     -3.179632      1.013614
  H      -2.367863     -1.897031      3.198181
  H      -4.146964     -1.924599      1.443241
  H      -2.934729     -2.343799      0.220950
  H      -1.724786     -0.211477      0.627269
  H      -2.786118      0.152178      1.999158
  H      -5.314761      0.446289      1.532056
  H      -6.937919      1.490019     -0.001996
  H      -5.108424      3.359997     -3.654745
  H      -6.737679      4.386311     -5.208326
  H      -9.156491      3.792195     -5.064556
  H      -9.917671      2.142636     -3.354393
  H      -8.283221      1.092227     -1.822930
  H      -4.001800      1.411750     -3.156382
  H      -2.371727      0.394818     -1.607755
  H      -8.675612     -2.658493      2.484940
  H      -7.288660     -1.640745      2.014530
  H      -8.426305     -1.090748      3.276754
  H      -6.339986     -1.848344      4.317334
  H      -8.513385     -3.934236      4.833117
  H      -8.583325     -2.282394      5.440514
  H      -6.709208     -2.591028      6.908110
  H      -6.072871     -3.917333      5.915754
  H      -8.045066     -5.933593      5.709868
  H      -8.831438     -7.696739      7.226850
  H      -8.215728     -9.262739      8.658398
  H      -8.858176    -11.075209     10.210758
  H      -9.840377    -10.531786     12.440199
  H     -10.201255     -8.145816     13.073552
  H      -9.606382     -6.336082     11.502517
  H      -7.933276     -5.181500     10.610579
  H      -7.202879     -3.394845      9.081481
  H      -1.194545     -4.811826      5.721078
  H      -1.083164     -4.734632      7.501794
  H      -1.502329     -6.264632      6.704169
  H      -3.159128     -3.676479      6.637845
  H      -3.550706     -4.287333      8.778181
  H      -4.877882     -5.088815      7.940204
  H      -2.303955     -6.414386      8.975848
  H      -3.572979     -7.286061      8.108071
  H      -3.166605     -4.994491     11.091549
  H      -4.460589     -5.252207     13.175381
  H      -6.484599     -9.232601     13.631269
  H      -7.865109     -9.473544     15.670816
  H      -8.613830     -7.450980     16.926481
  H      -7.964676     -5.185568     16.107282
  H      -6.597251     -4.947095     14.057362
  H      -6.593172     -8.566116     11.434374
  H      -5.306780     -8.296766      9.349227
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009304373116
  N      -2.919005     -3.781364      2.660110
  C      -2.836635     -4.845311      1.649628
  C      -3.361660     -6.141255      2.258472
  N      -4.606894     -5.870350      3.042462
  C      -5.793489     -5.668116      2.154793
  C      -6.849435     -4.815311      2.851434
  N      -6.180614     -3.685820      3.488213
  Mo     -4.304413     -4.040366      4.052978
  N      -3.864224     -5.247349      5.564803
  C      -3.937089     -6.678619      5.292680
  C      -4.860322     -6.896609      4.095285
  H      -4.361353     -7.248213      6.140768
  H      -2.938176     -7.117822      5.090882
  H      -5.903823     -6.764514      4.412398
  H      -4.745719     -7.914566      3.679389
  H      -7.582526     -4.501105      2.084068
  H      -7.419561     -5.432300      3.577204
  H      -5.431501     -5.134836      1.265701
  H      -6.199480     -6.644856      1.837639
  H      -1.799012     -5.032684      1.315343
  H      -3.409515     -4.596583      0.731172
  H      -2.625820     -6.529373      2.976603
  H      -3.542667     -6.912880      1.488108
  C      -0.808396     -2.621051      1.927562
  C      -2.297191     -2.507529      2.279328
  C      -3.107241     -1.799189      1.176755
  C      -2.773822     -0.310778      0.995795
  C      -3.735192      0.362923      0.052831
  C      -5.040964      0.677602      0.461254
  C      -5.953488      1.253050     -0.419103
  C      -5.596375      1.540379     -1.749462
  C      -6.562814      2.155594     -2.685352
  C      -6.140160      3.081133     -3.656412
  C      -7.050648      3.661097     -4.539533
  C      -8.406388      3.329505     -4.472258
  C      -8.841651      2.411806     -3.512572
  C      -7.930538      1.831982     -2.629854
  C      -4.289123      1.226713     -2.156748
  C      -3.379837      0.648601     -1.271832
  C      -7.903691     -1.948858      2.950771
  C      -7.024986     -2.615014      4.016552
  C      -7.863599     -3.077458      5.229418
  C      -6.979965     -3.488463      6.414549
  C      -7.545187     -4.526239      7.339237
  C      -8.005495     -5.757250      6.840976
  C      -8.448013     -6.764800      7.691174
  C      -8.442049     -6.594818      9.088433
  C      -8.870162     -7.678185      9.995540
  C      -8.696045     -9.029298      9.641101
  C      -9.051741    -10.054885     10.516438
  C      -9.592823     -9.755720     11.769928
  C      -9.779703     -8.419485     12.133153
  C      -9.426409     -7.395500     11.256420
  C      -7.979923     -5.365303      9.588685
  C      -7.546876     -4.355169      8.731676
  C      -1.604282     -5.210772      6.658253
  C      -3.082277     -4.801314      6.720750
  C      -3.749661     -5.124839      8.083207
  C      -3.366570     -6.450761      8.766021
  C      -4.127149     -6.651893     10.053570
  C      -3.945970     -5.783378     11.141747
  C      -4.690782     -5.923711     12.309470
  C      -5.638773     -6.954245     12.444720
  C      -6.457941     -7.088670     13.669043
  C      -6.810282     -8.353789     14.171176
  C      -7.600992     -8.477654     15.312832
  C      -8.060483     -7.338305     15.979513
  C      -7.718334     -6.073994     15.492898
  C      -6.924891     -5.951365     14.351903
  C      -5.801345     -7.839523     11.367277
  C      -5.066784     -7.681002     10.192821
  H      -0.267878     -3.163309      2.717301
  H      -0.353778     -1.624924      1.825738
  H      -0.655137     -3.152326      0.975745
  H      -2.373800     -1.874847      3.184993
  H      -4.173657     -1.893865      1.442952
  H      -2.972567     -2.319584      0.213277
  H      -1.746739     -0.190594      0.618568
  H      -2.813738      0.182031      1.982971
  H      -5.344723      0.475354      1.492304
  H      -6.953086      1.511421     -0.063956
  H      -5.087484      3.366489     -3.701683
  H      -6.700491      4.383660     -5.279236
  H      -9.119005      3.783386     -5.162989
  H      -9.897099      2.138524     -3.456287
  H      -8.278091      1.098142     -1.900197
  H      -3.986512      1.417605     -3.188258
  H      -2.371347      0.407413     -1.617939
  H      -8.680094     -2.633869      2.577476
  H      -7.294526     -1.620033      2.095593
  H      -8.415185     -1.070616      3.372162
  H      -6.319668     -1.844178      4.387478
  H      -8.498330     -3.921180      4.914800
  H      -8.552878     -2.271386      5.529019
  H      -6.681130     -2.597354      6.988096
  H      -6.042112     -3.911758      5.983559
  H      -8.016387     -5.929639      5.761718
  H      -8.819458     -7.698380      7.263899
  H      -8.238441     -9.277743      8.681741
  H      -8.892913    -11.094625     10.223354
  H      -9.863833    -10.557361     12.459041
  H     -10.200782     -8.172536     13.108924
  H      -9.590531     -6.357690     11.550561
  H      -7.921272     -5.211266     10.667583
  H      -7.175229     -3.417755      9.153392
  H      -1.157790     -4.853187      5.718985
  H      -1.042382     -4.776426      7.499186
  H      -1.478918     -6.301998      6.703220
  H      -3.107524     -3.695253      6.645166
  H      -3.505819     -4.308900      8.783760
  H      -4.840517     -5.092913      7.942289
  H      -2.284120     -6.452693      8.974541
  H      -3.561664     -7.304112      8.100461
  H      -3.207201     -4.980737     11.071999
  H      -4.520012     -5.238673     13.142569
  H      -6.449675     -9.249522     13.662806
  H      -7.858035     -9.470710     15.686625
  H      -8.680853     -7.434969     16.872236
  H      -8.078945     -5.176773     15.999763
  H      -6.683595     -4.959268     13.965209
  H      -6.549907     -8.630886     11.428582
  H      -5.241519     -8.362087      9.355892
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009461290769
  N      -2.931912     -3.765950      2.652579
  C      -2.866564     -4.823568      1.635189
  C      -3.379742     -6.123734      2.243187
  N      -4.611056     -5.859937      3.050291
  C      -5.811113     -5.653003      2.182938
  C      -6.856301     -4.805810      2.900300
  N      -6.176938     -3.682216      3.535732
  Mo     -4.291764     -4.036479      4.070679
  N      -3.824484     -5.258818      5.566161
  C      -3.897832     -6.686342      5.278987
  C      -4.844591     -6.894822      4.099136
  H      -4.299643     -7.268237      6.129503
  H      -2.901740     -7.118907      5.049963
  H      -5.882308     -6.767093      4.436285
  H      -4.736697     -7.908264      3.670323
  H      -7.597546     -4.484048      2.144020
  H      -7.418926     -5.426495      3.628599
  H      -5.462476     -5.114263      1.291853
  H      -6.219001     -6.629048      1.865659
  H      -1.834012     -5.007754      1.283460
  H      -3.453689     -4.569421      0.727307
  H      -2.632617     -6.519266      2.945313
  H      -3.576267     -6.889375      1.470568
  C      -0.829606     -2.605529      1.899176
  C      -2.314901     -2.491214      2.266158
  C      -3.133925     -1.781894      1.171324
  C      -2.801455     -0.293284      0.989186
  C      -3.755957      0.377841      0.037476
  C      -5.065477      0.691234      0.433767
  C      -5.970723      1.264766     -0.454936
  C      -5.602305      1.551583     -1.782044
  C      -6.560998      2.164534     -2.727280
  C      -6.130872      3.090409     -3.694676
  C      -7.033866      3.667832     -4.586793
  C      -8.389323      3.333346     -4.532355
  C      -8.832022      2.415597     -3.576386
  C      -7.928477      1.838325     -2.684592
  C      -4.291005      1.239425     -2.177476
  C      -3.389132      0.663139     -1.284118
  C      -7.900827     -1.939108      3.019384
  C      -7.013012     -2.609889      4.074592
  C      -7.841236     -3.074093      5.292656
  C      -6.949862     -3.491465      6.469327
  C      -7.509877     -4.536592      7.389757
  C      -7.976175     -5.762987      6.886256
  C      -8.424006     -6.771626      7.732214
  C      -8.417162     -6.607687      9.130106
  C      -8.860803     -7.688744     10.033086
  C      -8.706796     -9.041069      9.673934
  C      -9.081371    -10.064396     10.543640
  C      -9.622461     -9.762020     11.796102
  C      -9.790337     -8.424822     12.163734
  C      -9.417245     -7.402945     11.293096
  C      -7.944537     -5.384474      9.635599
  C      -7.506217     -4.373277      8.782953
  C      -1.561571     -5.254446      6.652721
  C      -3.033140     -4.825311      6.720956
  C      -3.701471     -5.140972      8.085389
  C      -3.334195     -6.470093      8.769010
  C      -4.107929     -6.668547     10.049321
  C      -3.964958     -5.778224     11.124979
  C      -4.724976     -5.916692     12.282538
  C      -5.651454     -6.965948     12.420532
  C      -6.488450     -7.093760     13.632759
  C      -6.814876     -8.354838     14.160937
  C      -7.623935     -8.471652     15.290196
  C      -8.129696     -7.329295     15.916669
  C      -7.815166     -6.068784     15.402665
  C      -7.002673     -5.953093     14.274742
  C      -5.774375     -7.874430     11.357334
  C      -5.024838     -7.717693     10.192175
  H      -0.282364     -3.154882      2.679179
  H      -0.373044     -1.610032      1.800794
  H      -0.686401     -3.129585      0.941838
  H      -2.380925     -1.860827      3.174154
  H      -4.198911     -1.876334      1.443045
  H      -3.006605     -2.301193      0.206247
  H      -1.771747     -0.172089      0.619667
  H      -2.848423      0.200981      1.975226
  H      -5.377634      0.490111      1.462243
  H      -6.973830      1.522522     -0.109407
  H      -5.078346      3.377573     -3.729285
  H      -6.678271      4.390744     -5.323467
  H      -9.096155      3.785229     -5.230227
  H      -9.887408      2.140379     -3.530163
  H      -8.280699      1.104282     -1.957461
  H      -3.980045      1.430344     -3.206412
  H      -2.377108      0.423066     -1.620448
  H      -8.685346     -2.620265      2.656329
  H      -7.301058     -1.614296      2.156432
  H      -8.403115     -1.057574      3.444708
  H      -6.300799     -1.842992      4.439949
  H      -8.483675     -3.913200      4.982191
  H      -8.523941     -2.265436      5.600710
  H      -6.651268     -2.604226      7.048803
  H      -6.010816     -3.907394      6.033463
  H      -7.988967     -5.930214      5.806331
  H      -8.802608     -7.700517      7.301303
  H      -8.252330     -9.292842      8.714163
  H      -8.938098    -11.105214     10.246525
  H      -9.908469    -10.562014     12.480972
  H     -10.211468     -8.175086     13.138726
  H      -9.565833     -6.364076     11.591179
  H      -7.884252     -5.236301     10.715128
  H      -7.128462     -3.439968      9.208167
  H      -1.114339     -4.906675      5.710244
  H      -0.989641     -4.824452      7.489137
  H      -1.448932     -6.346838      6.701815
  H      -3.044482     -3.719098      6.646989
  H      -3.449055     -4.326889      8.784885
  H      -4.791748     -5.096848      7.945852
  H      -2.253227     -6.482250      8.985453
  H      -3.530372     -7.321476      8.101176
  H      -3.245001     -4.959046     11.053374
  H      -4.584156     -5.214221     13.106586
  H      -6.418380     -9.252307     13.683100
  H      -7.859909     -9.461547     15.685503
  H      -8.764939     -7.420763     16.799345
  H      -8.212109     -5.169664     15.877918
  H      -6.782833     -4.965373     13.864819
  H      -6.505985     -8.681281     11.420106
  H      -5.169900     -8.416153      9.364045
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009565885750
  N      -2.936653     -3.757694      2.651215
  C      -2.886937     -4.809297      1.627775
  C      -3.391479     -6.112829      2.234467
  N      -4.610757     -5.853269      3.060837
  C      -5.821761     -5.644565      2.210306
  C      -6.856869     -4.797246      2.941598
  N      -6.168456     -3.676258      3.570849
  Mo     -4.277704     -4.034971      4.086997
  N      -3.783207     -5.267159      5.568601
  C      -3.862244     -6.692083      5.272426
  C      -4.828732     -6.893321      4.107542
  H      -4.248236     -7.280193      6.126170
  H      -2.870811     -7.124571      5.022956
  H      -5.860471     -6.766062      4.462796
  H      -4.730060     -7.904297      3.670561
  H      -7.605419     -4.472623      2.193752
  H      -7.412664     -5.418277      3.674859
  H      -5.484828     -5.104906      1.315232
  H      -6.232657     -6.620568      1.896740
  H      -1.859402     -4.990897      1.259815
  H      -3.486899     -4.549602      0.729879
  H      -2.634325     -6.515845      2.921247
  H      -3.602372     -6.872422      1.459666
  C      -0.841958     -2.593383      1.885423
  C      -2.325599     -2.481347      2.260970
  C      -3.151535     -1.773956      1.170310
  C      -2.825272     -0.283586      0.989886
  C      -3.775754      0.383935      0.031661
  C      -5.088659      0.692653      0.419538
  C      -5.990327      1.263538     -0.474283
  C      -5.614963      1.552369     -1.798733
  C      -6.570019      2.162249     -2.749603
  C      -6.137238      3.088692     -3.715295
  C      -7.036918      3.662996     -4.612590
  C      -8.391680      3.324839     -4.565229
  C      -8.837026      2.406568     -3.611131
  C      -7.936812      1.832388     -2.714193
  C      -4.299973      1.244864     -2.186056
  C      -3.401674      0.671187     -1.287549
  C      -7.889522     -1.926644      3.068506
  C      -6.996830     -2.601472      4.116522
  C      -7.818701     -3.064687      5.339468
  C      -6.921794     -3.490199      6.508530
  C      -7.478436     -4.540922      7.425688
  C      -7.958035     -5.760316      6.918181
  C      -8.413698     -6.768134      7.761088
  C      -8.401639     -6.610575      9.159660
  C      -8.863119     -7.687443     10.059267
  C      -8.734722     -9.041229      9.695653
  C      -9.130479    -10.060146     10.560964
  C      -9.667105     -9.752009     11.813976
  C      -9.808672     -8.413394     12.186620
  C      -9.414851     -7.395905     11.320049
  C      -7.911200     -5.396158      9.669158
  C      -7.465310     -4.385679      8.819746
  C      -1.515856     -5.291462      6.645435
  C      -2.981071     -4.842837      6.719185
  C      -3.647229     -5.148161      8.087059
  C      -3.294158     -6.480377      8.771369
  C      -4.081345     -6.676628     10.043851
  C      -3.969647     -5.771156     11.110518
  C      -4.744721     -5.909136     12.258093
  C      -5.655683     -6.971935     12.394189
  C      -6.511428     -7.097916     13.592528
  C      -6.816284     -8.356514     14.138278
  C      -7.646877     -8.472936     15.251619
  C      -8.197111     -7.332721     15.843030
  C      -7.904680     -6.074392     15.310730
  C      -7.069952     -5.959001     14.199365
  C      -5.745549     -7.895899     11.341852
  C      -4.981045     -7.740448     10.186690
  H      -0.291306     -3.147120      2.659778
  H      -0.385069     -1.597791      1.790145
  H      -0.703314     -3.112114      0.924551
  H      -2.388059     -1.852072      3.169919
  H      -4.215454     -1.872301      1.445054
  H      -3.026618     -2.290493      0.203539
  H      -1.793207     -0.157517      0.628783
  H      -2.881783      0.210141      1.975629
  H      -5.406325      0.489798      1.445774
  H      -6.996369      1.517693     -0.134727
  H      -5.085335      3.378606     -3.744063
  H      -6.679399      4.386339     -5.347833
  H      -9.095960      3.774306     -5.267165
  H      -9.891899      2.128685     -3.570373
  H      -8.290550      1.097643     -1.988581
  H      -3.983751      1.437113     -3.213092
  H      -2.386875      0.434524     -1.617733
  H      -8.683344     -2.602593      2.716026
  H      -7.295946     -1.610355      2.198419
  H      -8.380546     -1.039361      3.494755
  H      -6.278153     -1.838515      4.477031
  H      -8.469325     -3.898398      5.031858
  H      -8.494477     -2.252799      5.654268
  H      -6.621273     -2.607168      7.093431
  H      -5.982515     -3.901091      6.067468
  H      -7.976763     -5.921988      5.837544
  H      -8.804201     -7.690668      7.327317
  H      -8.285269     -9.298534      8.735065
  H      -9.007174    -11.102379     10.259969
  H      -9.969207    -10.548700     12.495717
  H     -10.223635     -8.158801     13.163175
  H      -9.541544     -6.355634     11.622930
  H      -7.843482     -5.255108     10.749245
  H      -7.075537     -3.458619      9.247663
  H      -1.069497     -4.956057      5.698100
  H      -0.932870     -4.863456      7.475147
  H      -1.415879     -6.384767      6.701752
  H      -2.978508     -3.736890      6.643542
  H      -3.383587     -4.335262      8.783548
  H      -4.737269     -5.091082      7.951419
  H      -2.215012     -6.500850      8.996693
  H      -3.489297     -7.329879      8.100645
  H      -3.263398     -4.940321     11.039589
  H      -4.629501     -5.194435     13.075554
  H      -6.386924     -9.252108     13.685856
  H      -7.865749     -9.460840     15.661384
  H      -8.849672     -7.424058     16.712926
  H      -8.336083     -5.177230     15.758790
  H      -6.867468     -4.974282     13.773475
  H      -6.465174     -8.713162     11.403829
  H      -5.101669     -8.450593      9.364765
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009626663582
  N      -2.940905     -3.754647      2.656205
  C      -2.895793     -4.803364      1.630265
  C      -3.394996     -6.108981      2.236615
  N      -4.610295     -5.851912      3.070149
  C      -5.825627     -5.649284      2.224966
  C      -6.858575     -4.799145      2.956793
  N      -6.169901     -3.674076      3.577397
  Mo     -4.278048     -4.033557      4.094888
  N      -3.763314     -5.264134      5.571736
  C      -3.845465     -6.688987      5.276584
  C      -4.820077     -6.891630      4.118386
  H      -4.225890     -7.276131      6.133700
  H      -2.856523     -7.124154      5.021155
  H      -5.848773     -6.763689      4.482423
  H      -4.725818     -7.903179      3.681661
  H      -7.611174     -4.479955      2.210542
  H      -7.409652     -5.418205      3.695357
  H      -5.495012     -5.113338      1.325165
  H      -6.236139     -6.627468      1.918009
  H      -1.870256     -4.981638      1.254718
  H      -3.502129     -4.542305      0.736983
  H      -2.632513     -6.514095      2.916096
  H      -3.611034     -6.866145      1.460957
  C      -0.848552     -2.583998      1.896783
  C      -2.334133     -2.476360      2.266669
  C      -3.158877     -1.772635      1.172669
  C      -2.839812     -0.279940      0.997203
  C      -3.785675      0.384814      0.032597
  C      -5.101719      0.689252      0.412773
  C      -6.000011      1.258245     -0.485636
  C      -5.618105      1.549436     -1.807566
  C      -6.569505      2.157576     -2.763184
  C      -6.133608      3.083364     -3.728152
  C      -7.030053      3.656022     -4.629705
  C      -8.384781      3.316962     -4.587551
  C      -8.833224      2.399223     -3.634398
  C      -7.936200      1.826630     -2.733307
  C      -4.299817      1.245944     -2.187314
  C      -3.404835      0.674192     -1.284284
  C      -7.890946     -1.926291      3.072669
  C      -6.998201     -2.598886      4.121638
  C      -7.820091     -3.060674      5.346204
  C      -6.922010     -3.486748      6.513868
  C      -7.475548     -4.539125      7.431753
  C      -7.961243     -5.756685      6.925961
  C      -8.421084     -6.761603      7.770302
  C      -8.407807     -6.602827      9.168717
  C      -8.881738     -7.673900     10.069253
  C      -8.768142     -9.029823      9.708693
  C      -9.181319    -10.042132     10.573681
  C      -9.720013     -9.725209     11.823809
  C      -9.845694     -8.384397     12.194005
  C      -9.435471     -7.373620     11.327115
  C      -7.908522     -5.391278      9.676573
  C      -7.457956     -4.383959      8.825859
  C      -1.492225     -5.295817      6.640283
  C      -2.954862     -4.838913      6.716967
  C      -3.616558     -5.135886      8.088839
  C      -3.272336     -6.471704      8.770679
  C      -4.065210     -6.670356     10.039290
  C      -3.961007     -5.766252     11.108168
  C      -4.737831     -5.911732     12.253997
  C      -5.643342     -6.979778     12.384418
  C      -6.500344     -7.117042     13.580110
  C      -6.790166     -8.379944     14.123522
  C      -7.623924     -8.508610     15.233062
  C      -8.192021     -7.376467     15.822717
  C      -7.913686     -6.113624     15.293108
  C      -7.075383     -5.986001     14.185838
  C      -5.727290     -7.900072     11.329112
  C      -4.959902     -7.738870     10.177011
  H      -0.300978     -3.137338      2.673558
  H      -0.392954     -1.587585      1.803891
  H      -0.704559     -3.101859      0.936229
  H      -2.403661     -1.846631      3.174797
  H      -4.223400     -1.876881      1.443309
  H      -3.027716     -2.285879      0.205120
  H      -1.804909     -0.147899      0.646470
  H      -2.908478      0.211742      1.983170
  H      -5.424733      0.484119      1.436838
  H      -7.008527      1.509017     -0.150950
  H      -5.081879      3.374262     -3.752989
  H      -6.670027      4.378765     -5.364303
  H      -9.086551      3.765203     -5.292765
  H      -9.888044      2.120606     -3.597580
  H      -8.292487      1.091983     -2.008866
  H      -3.978315      1.439472     -3.212472
  H      -2.387665      0.440655     -1.609300
  H      -8.688577     -2.601039      2.726319
  H      -7.298058     -1.618104      2.199310
  H      -8.377159     -1.034562      3.495005
  H      -6.279057     -1.835615      4.480501
  H      -8.472089     -3.893526      5.039092
  H      -8.495265     -2.248421      5.661095
  H      -6.622928     -2.604023      7.100092
  H      -5.981147     -3.893358      6.071992
  H      -7.982481     -5.918955      5.845474
  H      -8.817060     -7.682299      7.337620
  H      -8.317749     -9.294707      8.750564
  H      -9.069819    -11.086320     10.274830
  H     -10.035242    -10.516839     12.505498
  H     -10.259148     -8.122529     13.169468
  H      -9.550160     -6.331488     11.628081
  H      -7.837677     -5.250179     10.756459
  H      -7.062410     -3.458740      9.252485
  H      -1.048648     -4.970145      5.688183
  H      -0.902619     -4.864416      7.463467
  H      -1.397045     -6.389129      6.704915
  H      -2.946247     -3.733499      6.636078
  H      -3.341857     -4.324484      8.782643
  H      -4.706743     -5.068351      7.958761
  H      -2.194106     -6.498037      8.999972
  H      -3.467475     -7.318074      8.095958
  H      -3.257978     -4.932508     11.041421
  H      -4.628329     -5.199082     13.074077
  H      -6.347668     -9.269368     13.671448
  H      -7.831387     -9.499712     15.641023
  H      -8.847331     -7.477338     16.689479
  H      -8.358630     -5.222685     15.740352
  H      -6.883529     -4.998260     13.761818
  H      -6.443616     -8.720279     11.388232
  H      -5.073512     -8.448085      9.353345
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009673247109
  N      -2.940145     -3.760749      2.650338
  C      -2.901175     -4.807915      1.622109
  C      -3.395132     -6.114636      2.231412
  N      -4.604743     -5.857692      3.074613
  C      -5.827909     -5.661993      2.238996
  C      -6.855473     -4.807764      2.975850
  N      -6.164327     -3.677301      3.583397
  Mo     -4.270575     -4.038389      4.093376
  N      -3.736324     -5.261487      5.566840
  C      -3.821959     -6.688228      5.277861
  C      -4.804433     -6.895312      4.126424
  H      -4.199361     -7.271268      6.138992
  H      -2.835528     -7.127351      5.019342
  H      -5.829631     -6.766364      4.500396
  H      -4.714255     -7.908939      3.693816
  H      -7.617527     -4.495901      2.236025
  H      -7.396237     -5.425085      3.723579
  H      -5.508343     -5.130575      1.332320
  H      -6.241366     -6.641811      1.941988
  H      -1.878879     -4.983841      1.236739
  H      -3.516101     -4.546438      0.734739
  H      -2.625229     -6.519225      2.902796
  H      -3.616553     -6.870716      1.456421
  C      -0.847246     -2.588108      1.897937
  C      -2.334377     -2.481939      2.262405
  C      -3.157729     -1.779369      1.166295
  C      -2.843020     -0.285110      0.996117
  C      -3.789336      0.379823      0.032183
  C      -5.104839      0.684220      0.414887
  C      -6.005163      1.253315     -0.481833
  C      -5.625893      1.544530     -1.804657
  C      -6.579229      2.152780     -2.758306
  C      -6.145206      3.077085     -3.725665
  C      -7.043707      3.649750     -4.625448
  C      -8.398858      3.312225     -4.579222
  C      -8.845436      2.395669     -3.623786
  C      -7.946256      1.823054     -2.724580
  C      -4.308197      1.240837     -2.186728
  C      -3.411087      0.669096     -1.285586
  C      -7.885053     -1.930818      3.080311
  C      -6.990009     -2.601372      4.128340
  C      -7.808103     -3.059520      5.358453
  C      -6.905791     -3.483571      6.524211
  C      -7.457340     -4.531575      7.448733
  C      -7.951466     -5.749486      6.952042
  C      -8.416229     -6.746234      7.804080
  C      -8.400966     -6.578261      9.201535
  C      -8.883653     -7.640062     10.108716
  C      -8.780240     -8.999339      9.758022
  C      -9.206627    -10.002188     10.627888
  C      -9.746607     -9.672282     11.874313
  C      -9.859157     -8.327959     12.236353
  C      -9.437578     -7.326674     11.363448
  C      -7.892306     -5.366669      9.700471
  C      -7.435950     -4.368085      8.842204
  C      -1.462322     -5.285608      6.632486
  C      -2.925684     -4.828878      6.706746
  C      -3.584401     -5.116952      8.081323
  C      -3.241377     -6.451890      8.766309
  C      -4.049635     -6.659759     10.023723
  C      -3.973688     -5.752723     11.093030
  C      -4.762945     -5.910200     12.229186
  C      -5.651541     -6.993651     12.348396
  C      -6.523196     -7.145661     13.531967
  C      -6.793234     -8.413630     14.073772
  C      -7.642556     -8.558679     15.169670
  C      -8.244712     -7.437972     15.747415
  C      -7.984162     -6.169894     15.220573
  C      -7.130492     -6.025889     14.126851
  C      -5.707520     -7.915620     11.292773
  C      -4.927929     -7.743005     10.150407
  H      -0.303859     -3.139880      2.678851
  H      -0.391888     -1.591531      1.804531
  H      -0.699289     -3.108184      0.939147
  H      -2.410070     -1.850830      3.169134
  H      -4.222267     -1.887879      1.435773
  H      -3.022173     -2.288953      0.197547
  H      -1.807418     -0.150151      0.648348
  H      -2.916412      0.204021      1.983046
  H      -5.426198      0.478050      1.439475
  H      -7.012800      1.503640     -0.144089
  H      -5.093286      3.367158     -3.754443
  H      -6.684813      4.371143     -5.362006
  H      -9.102168      3.760486     -5.282954
  H      -9.900431      2.117998     -3.583671
  H      -8.302032      1.089148     -1.999074
  H      -3.988374      1.433817     -3.212598
  H      -2.394855      0.435466     -1.613568
  H      -8.686543     -2.604306      2.740075
  H      -7.293732     -1.629096      2.203414
  H      -8.365879     -1.035701      3.501801
  H      -6.270077     -1.837053      4.483782
  H      -8.460280     -3.893545      5.054019
  H      -8.483011     -2.247513      5.673973
  H      -6.607377     -2.598792      7.108073
  H      -5.964844     -3.887002      6.079517
  H      -7.977008     -5.918377      5.872557
  H      -8.818107     -7.667388      7.377594
  H      -8.326928     -9.275340      8.804313
  H      -9.103459    -11.049308     10.336225
  H     -10.071495    -10.456581     12.559997
  H     -10.269982     -8.055855     13.210137
  H      -9.543688     -6.281669     11.657736
  H      -7.818234     -5.218435     10.779216
  H      -7.034354     -3.442459      9.262434
  H      -1.020543     -4.967867      5.676688
  H      -0.872038     -4.845842      7.450687
  H      -1.366358     -6.378291      6.706897
  H      -2.916216     -3.723985      6.618123
  H      -3.305519     -4.302426      8.769900
  H      -4.674974     -5.047862      7.952627
  H      -2.166112     -6.472623      9.009990
  H      -3.422320     -7.297250      8.086771
  H      -3.283806     -4.907498     11.034085
  H      -4.677727     -5.194165     13.049314
  H      -6.324728     -9.294108     13.630483
  H      -7.835169     -9.553362     15.576293
  H      -8.912281     -7.551505     16.603276
  H      -8.455150     -5.287973     15.659081
  H      -6.951905     -5.034622     13.705033
  H      -6.411133     -8.747446     11.344996
  H      -5.017755     -8.454963      9.326088
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009710225822
  N      -2.949510     -3.762011      2.648444
  C      -2.908512     -4.808071      1.618710
  C      -3.399917     -6.116175      2.227777
  N      -4.609851     -5.861574      3.071547
  C      -5.834553     -5.669000      2.236758
  C      -6.863501     -4.817603      2.975319
  N      -6.174838     -3.684471      3.581119
  Mo     -4.280391     -4.041954      4.089346
  N      -3.743160     -5.261223      5.562800
  C      -3.824149     -6.688907      5.275644
  C      -4.806153     -6.899397      4.124113
  H      -4.200467     -7.272713      6.136785
  H      -2.836042     -7.124420      5.017744
  H      -5.831715     -6.773269      4.498219
  H      -4.712707     -7.913279      3.692833
  H      -7.628757     -4.508783      2.237515
  H      -7.399990     -5.436865      3.724484
  H      -5.517581     -5.137029      1.329495
  H      -6.246840     -6.649615      1.940832
  H      -1.886229     -4.981773      1.232589
  H      -3.524692     -4.547057      0.732091
  H      -2.629154     -6.518765      2.899454
  H      -3.619528     -6.872603      1.452686
  C      -0.851349     -2.590171      1.910167
  C      -2.340422     -2.483382      2.265726
  C      -3.157462     -1.778548      1.166263
  C      -2.840146     -0.284605      0.999302
  C      -3.783625      0.382265      0.034054
  C      -5.098931      0.690094      0.415149
  C      -5.996936      1.260316     -0.483266
  C      -5.615380      1.549211     -1.806062
  C      -6.565978      2.158676     -2.761592
  C      -6.128215      3.080016     -3.730054
  C      -7.024014      3.653773     -4.631855
  C      -8.380209      3.320389     -4.586579
  C      -8.830519      2.406851     -3.629969
  C      -7.934012      1.833132     -2.728751
  C      -4.298064      1.242041     -2.186269
  C      -3.403285      0.669221     -1.283528
  C      -7.897789     -1.939884      3.078657
  C      -7.002457     -2.610354      4.126849
  C      -7.820634     -3.071076      5.355681
  C      -6.918642     -3.490955      6.523471
  C      -7.470431     -4.538705      7.447592
  C      -7.955885     -5.760176      6.951186
  C      -8.419897     -6.757336      7.802967
  C      -8.413164     -6.585973      9.199958
  C      -8.894340     -7.648840     10.106300
  C      -8.778623     -9.007906      9.758915
  C      -9.204952    -10.012032     10.627400
  C      -9.757709     -9.683434     11.868562
  C      -9.882504     -8.339190     12.227203
  C      -9.460059     -7.336757     11.356095
  C      -7.914142     -5.370332      9.698783
  C      -7.457738     -4.371647      8.840717
  C      -1.467148     -5.274519      6.625441
  C      -2.931727     -4.821296      6.699236
  C      -3.587920     -5.103602      8.076062
  C      -3.245384     -6.437875      8.762348
  C      -4.049839     -6.645020     10.022193
  C      -3.968300     -5.740443     11.093255
  C      -4.752246     -5.900368     12.232977
  C      -5.641127     -6.983515     12.353301
  C      -6.506611     -7.140834     13.541216
  C      -6.778762     -8.411772     14.075150
  C      -7.619426     -8.561049     15.177195
  C      -8.210070     -7.441706     15.769359
  C      -7.946910     -6.170853     15.250790
  C      -7.102323     -6.022661     14.150580
  C      -5.704116     -7.901497     11.294630
  C      -4.929710     -7.726766     10.149218
  H      -0.312705     -3.140320      2.695521
  H      -0.395465     -1.593804      1.816953
  H      -0.698212     -3.112621      0.953475
  H      -2.421164     -1.852887      3.172509
  H      -4.223243     -1.886339      1.430821
  H      -3.017292     -2.287126      0.197610
  H      -1.803634     -0.150757      0.653750
  H      -2.915197      0.203493      1.986607
  H      -5.421968      0.485862      1.439732
  H      -7.004288      1.513294     -0.146650
  H      -5.075458      3.367105     -3.758446
  H      -6.662081      4.372828     -5.369242
  H      -9.081402      3.769531     -5.291880
  H      -9.886358      2.132263     -3.590528
  H      -8.293160      1.101619     -2.002467
  H      -3.976324      1.433264     -3.211881
  H      -2.387215      0.433136     -1.610335
  H      -8.696542     -2.614838      2.734978
  H      -7.305478     -1.634062      2.203710
  H      -8.381934     -1.047361      3.501969
  H      -6.284665     -1.844924      4.484424
  H      -8.467821     -3.908465      5.049737
  H      -8.499936     -2.262240      5.669836
  H      -6.623931     -2.604633      7.106916
  H      -5.976169     -3.890913      6.080082
  H      -7.974984     -5.931746      5.871981
  H      -8.814616     -7.681489      7.376286
  H      -8.315105     -9.282395      8.809569
  H      -9.092476    -11.058989     10.338565
  H     -10.083165    -10.468718     12.552873
  H     -10.303616     -8.067899     13.196808
  H      -9.576597     -6.291896     11.647114
  H      -7.848350     -5.218067     10.777424
  H      -7.063407     -3.442957      9.261093
  H      -1.026804     -4.958888      5.668310
  H      -0.877993     -4.830028      7.441917
  H      -1.368648     -6.366710      6.703492
  H      -2.924734     -3.716678      6.604896
  H      -3.305073     -4.288368      8.762323
  H      -4.678580     -5.032337      7.949241
  H      -2.169473     -6.459144      9.003154
  H      -3.428909     -7.283583      8.084045
  H      -3.277868     -4.895673     11.033136
  H      -4.662360     -5.186883     13.054803
  H      -6.317432     -9.291012     13.622000
  H      -7.813800     -9.557888     15.577645
  H      -8.870938     -7.558467     16.630010
  H      -8.408956     -5.289956     15.700758
  H      -6.921069     -5.028807     13.736169
  H      -6.408599     -8.732341     11.348301
  H      -5.023755     -8.436453      9.323334
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009736688604
  N      -2.956088     -3.760167      2.647768
  C      -2.915722     -4.804776      1.616241
  C      -3.402561     -6.114499      2.225611
  N      -4.610771     -5.863006      3.072981
  C      -5.838592     -5.673270      2.241689
  C      -6.867689     -4.825661      2.983992
  N      -6.180254     -3.690117      3.587134
  Mo     -4.283632     -4.043200      4.090307
  N      -3.737616     -5.260860      5.560176
  C      -3.815904     -6.689040      5.274765
  C      -4.800632     -6.901870      4.126045
  H      -4.188702     -7.273679      6.136765
  H      -2.826934     -7.121003      5.014503
  H      -5.825749     -6.779510      4.502541
  H      -4.704340     -7.915393      3.694412
  H      -7.636747     -4.519244      2.249154
  H      -7.399224     -5.446761      3.735107
  H      -5.525380     -5.140623      1.333560
  H      -6.249702     -6.654861      1.947209
  H      -1.894330     -4.976007      1.226945
  H      -3.535338     -4.543955      0.732015
  H      -2.629757     -6.515529      2.895887
  H      -3.622652     -6.871098      1.450889
  C      -0.854638     -2.590268      1.916678
  C      -2.344490     -2.481925      2.267768
  C      -3.157665     -1.775030      1.166703
  C      -2.839403     -0.280989      1.002506
  C      -3.781708      0.386587      0.036629
  C      -5.096818      0.696387      0.416924
  C      -5.994075      1.265563     -0.482858
  C      -5.611828      1.551503     -1.806144
  C      -6.561589      2.159306     -2.763514
  C      -6.122796      3.078423     -3.733570
  C      -7.017635      3.650397     -4.637412
  C      -8.373900      3.317448     -4.592606
  C      -8.825267      2.406278     -3.634275
  C      -7.929727      1.834362     -2.730971
  C      -4.294727      1.242682     -2.185356
  C      -3.400755      0.670805     -1.281256
  C      -7.908210     -1.949403      3.088339
  C      -7.009171     -2.617986      4.134991
  C      -7.824284     -3.080399      5.364495
  C      -6.920638     -3.495748      6.532855
  C      -7.471337     -4.543656      7.457247
  C      -7.950566     -5.768033      6.961941
  C      -8.417254     -6.763516      7.814143
  C      -8.419506     -6.587486      9.210517
  C      -8.905521     -7.647752     10.117114
  C      -8.784145     -9.007799      9.775647
  C      -9.216490    -10.009566     10.643848
  C      -9.781630     -9.677431     11.878273
  C      -9.912323     -8.332183     12.230825
  C      -9.483083     -7.332121     11.360497
  C      -7.926144     -5.369298      9.708417
  C      -7.466703     -4.372436      8.849911
  C      -1.457212     -5.270277      6.612183
  C      -2.921173     -4.816287      6.691083
  C      -3.572390     -5.092757      8.071162
  C      -3.232232     -6.427673      8.756415
  C      -4.038805     -6.638001     10.014246
  C      -3.961090     -5.735798     11.087245
  C      -4.747353     -5.899237     12.224669
  C      -5.635376     -6.983420     12.340679
  C      -6.502891     -7.143614     13.527179
  C      -6.780009     -8.415932     14.055406
  C      -7.620587     -8.566680     15.157304
  C      -8.206178     -7.447628     15.755036
  C      -7.938537     -6.175651     15.241953
  C      -7.094242     -6.025953     14.141770
  C      -5.695193     -7.899299     11.279450
  C      -4.918227     -7.720883     10.136266
  H      -0.318161     -3.138712      2.704687
  H      -0.398037     -1.594382      1.822023
  H      -0.699539     -3.115375      0.961755
  H      -2.426693     -1.851890      3.174809
  H      -4.224276     -1.883050      1.427369
  H      -3.014028     -2.282471      0.197877
  H      -1.802541     -0.146847      0.658097
  H      -2.915518      0.205926      1.990276
  H      -5.420204      0.494515      1.441823
  H      -7.001343      1.519899     -0.147024
  H      -5.069981      3.365269     -3.761799
  H      -6.654839      4.367796     -5.375988
  H      -9.074348      3.765190     -5.299533
  H      -9.881192      2.131988     -3.595119
  H      -8.289907      1.104786     -2.003252
  H      -3.972370      1.431917     -3.211124
  H      -2.384739      0.433459     -1.607356
  H      -8.704641     -2.626904      2.744464
  H      -7.317887     -1.640271      2.213285
  H      -8.395231     -1.059160      3.513211
  H      -6.292971     -1.850743      4.491839
  H      -8.468197     -3.920647      5.059722
  H      -8.506293     -2.273628      5.678186
  H      -6.629687     -2.607823      7.115716
  H      -5.976390     -3.891029      6.089440
  H      -7.963827     -5.942887      5.883194
  H      -8.807933     -7.689622      7.388033
  H      -8.311730     -9.284641      8.831429
  H      -9.099895    -11.057366     10.359745
  H     -10.112428    -10.460845     12.562173
  H     -10.344016     -8.058058     13.194819
  H      -9.604834     -6.286339     11.646181
  H      -7.869035     -5.212476     10.786927
  H      -7.077523     -3.441340      9.269743
  H      -1.020572     -4.957449      5.652519
  H      -0.865175     -4.823433      7.425295
  H      -1.358999     -6.362303      6.692748
  H      -2.914306     -3.711834      6.592354
  H      -3.283536     -4.277912      8.755464
  H      -4.663074     -5.017674      7.947772
  H      -2.156684     -6.449967      8.998889
  H      -3.415045     -7.271934      8.076077
  H      -3.272082     -4.889651     11.030288
  H      -4.660079     -5.187719     13.048399
  H      -6.321362     -9.294812     13.598960
  H      -7.818774     -9.564489     15.553417
  H      -8.867085     -7.565580     16.615506
  H      -8.396951     -5.295018     15.696123
  H      -6.909455     -5.031007     13.731708
  H      -6.399792     -8.730457     11.329394
  H      -5.009271     -8.428415      9.308183
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009760000814
  N      -2.963153     -3.755406      2.646096
  C      -2.927017     -4.796515      1.610593
  C      -3.408503     -6.108596      2.218584
  N      -4.612587     -5.861225      3.073471
  C      -5.845780     -5.671785      2.249649
  C      -6.872788     -4.829417      3.000254
  N      -6.184570     -3.692810      3.601213
  Mo     -4.284245     -4.042939      4.092816
  N      -3.726792     -5.262335      5.554658
  C      -3.802966     -6.690642      5.269018
  C      -4.793042     -6.903658      4.125042
  H      -4.170675     -7.277468      6.131571
  H      -2.813641     -7.118515      5.003887
  H      -5.817068     -6.786920      4.505988
  H      -4.693905     -7.915544      3.690024
  H      -7.647204     -4.523403      2.270950
  H      -7.397766     -5.453546      3.753392
  H      -5.537947     -5.136669      1.341225
  H      -6.256602     -6.653673      1.955387
  H      -1.907712     -4.965285      1.215053
  H      -3.552309     -4.533591      0.731103
  H      -2.632413     -6.509968      2.884812
  H      -3.631947     -6.863813      1.443528
  C      -0.856833     -2.588660      1.923148
  C      -2.347461     -2.478079      2.269657
  C      -3.156065     -1.768673      1.166917
  C      -2.838008     -0.274284      1.005688
  C      -3.779813      0.392497      0.038662
  C      -5.095082      0.703300      0.417690
  C      -5.992142      1.269277     -0.484206
  C      -5.609492      1.551002     -1.808278
  C      -6.559269      2.154411     -2.768425
  C      -6.120831      3.071027     -3.740967
  C      -7.015490      3.638511     -4.647776
  C      -8.371206      3.303452     -4.603501
  C      -8.822238      2.394911     -3.642586
  C      -7.926907      1.827530     -2.736246
  C      -4.292145      1.241820     -2.186062
  C      -3.398405      0.672982     -1.279800
  C      -7.917146     -1.953808      3.113019
  C      -7.012572     -2.622825      4.155039
  C      -7.821944     -3.087872      5.386608
  C      -6.914614     -3.499133      6.554190
  C      -7.463400     -4.547971      7.478564
  C      -7.932528     -5.776625      6.984089
  C      -8.404901     -6.769601      7.836055
  C      -8.423686     -6.586414      9.231371
  C      -8.919522     -7.642433     10.137621
  C      -8.788698     -9.004118      9.806268
  C      -9.231926    -10.002046     10.673374
  C      -9.818111     -9.664193     11.896154
  C      -9.958640     -8.317356     12.238380
  C      -9.517989     -7.321052     11.369580
  C      -7.938688     -5.364831      9.728759
  C      -7.472617     -4.370847      8.870450
  C      -1.440560     -5.268685      6.594118
  C      -2.903442     -4.813131      6.679121
  C      -3.548905     -5.081904      8.063021
  C      -3.210292     -6.416715      8.748393
  C      -4.022621     -6.631776     10.001476
  C      -3.955382     -5.731033     11.075906
  C      -4.747366     -5.899721     12.208308
  C      -5.631602     -6.987500     12.317867
  C      -6.503961     -7.151742     13.500408
  C      -6.786844     -8.425810     14.021462
  C      -7.630436     -8.579200     15.120572
  C      -8.213707     -7.461324     15.722693
  C      -7.941393     -6.187828     15.216248
  C      -7.094240     -6.035431     14.118731
  C      -5.681050     -7.902651     11.254908
  C      -4.898176     -7.718882     10.116647
  H      -0.322059     -3.134176      2.714306
  H      -0.399545     -1.593375      1.825534
  H      -0.699797     -3.117728      0.970730
  H      -2.430399     -1.849078      3.177410
  H      -4.223772     -1.877518      1.422318
  H      -3.007857     -2.274853      0.198019
  H      -1.800960     -0.138473      0.662512
  H      -2.915705      0.211251      1.993969
  H      -5.418649      0.504557      1.443097
  H      -6.999734      1.524188     -0.149793
  H      -5.068471      3.359517     -3.768946
  H      -6.652946      4.354106     -5.388210
  H      -9.071510      3.747602     -5.312825
  H      -9.877743      2.118981     -3.603730
  H      -8.286872      1.100116     -2.006264
  H      -3.969418      1.428280     -3.212197
  H      -2.382111      0.435138     -1.604690
  H      -8.711847     -2.633174      2.768991
  H      -7.330421     -1.639552      2.237409
  H      -8.406319     -1.066683      3.541908
  H      -6.296184     -1.854917      4.509904
  H      -8.463394     -3.930818      5.084364
  H      -8.505899     -2.283190      5.701578
  H      -6.627632     -2.609739      7.136741
  H      -5.968681     -3.888287      6.109440
  H      -7.934776     -5.956398      5.906062
  H      -8.788501     -7.698817      7.410295
  H      -8.301216     -9.284746      8.870914
  H      -9.108019    -11.051173     10.397410
  H     -10.157791    -10.444511     12.579238
  H     -10.408307     -8.038796     13.192773
  H      -9.648029     -6.273814     11.646249
  H      -7.895434     -5.201973     10.807045
  H      -7.091217     -3.436428      9.290043
  H      -1.008193     -4.959538      5.631411
  H      -0.844853     -4.819395      7.403196
  H      -1.343087     -6.360504      6.677814
  H      -2.896466     -3.708921      6.575219
  H      -3.254350     -4.266661      8.744470
  H      -4.639687     -5.003525      7.942737
  H      -2.135802     -6.437634      8.995889
  H      -3.388219     -7.260022      8.065616
  H      -3.270123     -4.881497     11.024058
  H      -4.667339     -5.189634     13.033931
  H      -6.329416     -9.303864     13.562280
  H      -7.833211     -9.578351     15.510895
  H      -8.876988     -7.581456     16.581027
  H      -8.398468     -5.308093     15.673479
  H      -6.906515     -5.039168     13.713354
  H      -6.382934     -8.736475     11.299246
  H      -4.980476     -8.425547      9.286918
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009768670378
  N      -2.962586     -3.755743      2.646194
  C      -2.927618     -4.796618      1.610479
  C      -3.407640     -6.108952      2.218676
  N      -4.610942     -5.862460      3.075025
  C      -5.845113     -5.673945      2.252587
  C      -6.872319     -4.832418      3.003670
  N      -6.184786     -3.694709      3.603312
  Mo     -4.283272     -4.043128      4.093462
  N      -3.723551     -5.262110      5.554032
  C      -3.798653     -6.690715      5.270047
  C      -4.788927     -6.905376      4.126535
  H      -4.166057     -7.276705      6.133327
  H      -2.808985     -7.118107      5.005580
  H      -5.813146     -6.791060      4.507509
  H      -4.687712     -7.916797      3.690899
  H      -7.647352     -4.527432      2.274598
  H      -7.396297     -5.456414      3.757645
  H      -5.537985     -5.138746      1.343986
  H      -6.255165     -6.656287      1.958627
  H      -1.908762     -4.965039      1.213588
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  H      -2.630734     -6.509874      2.884189
  H      -3.631770     -6.864441      1.444094
  C      -0.855338     -2.590864      1.922263
  C      -2.345821     -2.479039      2.268972
  C      -3.153455     -1.769415      1.165721
  C      -2.835796     -0.274789      1.004940
  C      -3.778801      0.392086      0.039046
  C      -5.093285      0.703705      0.419807
  C      -5.991509      1.269223     -0.481155
  C      -5.610816      1.549660     -1.806008
  C      -6.561999      2.152376     -2.765245
  C      -6.125037      3.068623     -3.738788
  C      -7.021015      3.635398     -4.644725
  C      -8.376565      3.299939     -4.598543
  C      -8.826116      2.391760     -3.636631
  C      -7.929483      1.825099     -2.731142
  C      -4.294099      1.239903     -2.185597
  C      -3.399192      0.671524     -1.280173
  C      -7.920147     -1.958475      3.115958
  C      -7.013339     -2.625328      4.157433
  C      -7.820743     -3.089776      5.390396
  C      -6.911974     -3.497693      6.558179
  C      -7.459505     -4.546214      7.483635
  C      -7.922107     -5.777921      6.990527
  C      -8.397212     -6.769149      7.843045
  C      -8.425367     -6.580929      9.237556
  C      -8.925617     -7.634196     10.144722
  C      -8.789505     -8.997004      9.820183
  C      -9.236809     -9.992197     10.688329
  C      -9.832219     -9.650360     11.905510
  C      -9.978091     -8.302423     12.240906
  C      -9.533634     -7.308786     11.370970
  C      -7.945858     -5.356735      9.733717
  C      -7.476989     -4.364524      8.874806
  C      -1.435188     -5.263594      6.588948
  C      -2.898382     -4.809958      6.676295
  C      -3.541151     -5.077969      8.061477
  C      -3.198500     -6.411562      8.747373
  C      -4.013796     -6.630175      9.997765
  C      -3.950808     -5.731424     11.074005
  C      -4.745963     -5.903126     12.203675
  C      -5.629572     -6.991861     12.308714
  C      -6.505144     -7.158205     13.488351
  C      -6.793398     -8.433478     14.003537
  C      -7.640059     -8.588816     15.099919
  C      -8.221197     -7.471739     15.705464
  C      -7.943824     -6.197023     15.204843
  C      -7.093783     -6.042701     14.109902
  C      -5.674296     -7.905398     11.244126
  C      -4.888147     -7.718795     10.108700
  H      -0.319769     -3.133816      2.714627
  H      -0.398291     -1.595786      1.821353
  H      -0.698599     -3.122769      0.971386
  H      -2.427797     -1.849785      3.176626
  H      -4.221473     -1.878636      1.419680
  H      -3.004157     -2.275523      0.196950
  H      -1.799199     -0.138308      0.660685
  H      -2.912515      0.210143      1.993572
  H      -5.415188      0.505929      1.445854
  H      -6.998557      1.524833     -0.145656
  H      -5.072778      3.357316     -3.768178
  H      -6.659640      4.350729     -5.385968
  H      -9.077896      3.743479     -5.307219
  H      -9.881485      2.115560     -3.596276
  H      -8.288163      1.098004     -2.000222
  H      -3.972967      1.425546     -3.212367
  H      -2.383428      0.433091     -1.606239
  H      -8.713721     -2.639693      2.773005
  H      -7.334918     -1.643579      2.239674
  H      -8.410816     -1.072067      3.544570
  H      -6.297060     -1.856293      4.509962
  H      -8.461372     -3.934272      5.090780
  H      -8.505489     -2.285429      5.704532
  H      -6.626870     -2.606858      7.139426
  H      -5.965265     -3.885438      6.113636
  H      -7.917399     -5.961294      5.913074
  H      -8.775714     -7.700959      7.418378
  H      -8.295349     -9.280366      8.889181
  H      -9.108611    -11.042218     10.417829
  H     -10.174726    -10.428440     12.589709
  H     -10.435481     -8.020897     13.190774
  H      -9.667713     -6.260540     11.641885
  H      -7.909637     -5.190338     10.811709
  H      -7.100468     -3.427706      9.293446
  H      -1.005158     -4.955150      5.624977
  H      -0.838545     -4.812603      7.396358
  H      -1.336114     -6.355170      6.673842
  H      -2.893569     -3.705850      6.570753
  H      -3.247822     -4.261425      8.741840
  H      -4.632224     -5.002305      7.942004
  H      -2.124674     -6.427739      8.998033
  H      -3.370552     -7.255414      8.063743
  H      -3.266360     -4.881008     11.025807
  H      -4.668882     -5.194562     13.030867
  H      -6.337908     -9.311162     13.541749
  H      -7.847146     -9.589004     15.485270
  H      -8.886642     -7.593424     16.561883
  H      -8.399251     -5.317767     15.664610
  H      -6.902741     -5.045361     13.708790
  H      -6.375201     -8.740211     11.284608
  H      -4.966802     -8.424389      9.277720
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009778037977
  N      -2.960023     -3.751961      2.647074
  C      -2.930729     -4.791289      1.609808
  C      -3.410297     -6.103958      2.217122
  N      -4.610122     -5.857576      3.078471
  C      -5.847101     -5.666129      2.261204
  C      -6.870926     -4.824188      3.016650
  N      -6.180494     -3.687880      3.615389
  Mo     -4.277209     -4.039133      4.098050
  N      -3.715455     -5.261167      5.554513
  C      -3.791749     -6.689347      5.269869
  C      -4.784806     -6.902613      4.128294
  H      -4.157750     -7.275117      6.133979
  H      -2.803047     -7.117692      5.003361
  H      -5.808251     -6.790412      4.511888
  H      -4.683837     -7.912747      3.689728
  H      -7.647497     -4.517444      2.289946
  H      -7.393639     -5.448046      3.771702
  H      -5.542324     -5.129511      1.352596
  H      -6.258859     -6.647570      1.966546
  H      -1.913613     -4.960486      1.208657
  H      -3.560247     -4.525720      0.734155
  H      -2.631235     -6.507245      2.878692
  H      -3.638683     -6.857862      1.442225
  C      -0.852925     -2.587813      1.919213
  C      -2.342951     -2.475894      2.268315
  C      -3.151660     -1.767483      1.165133
  C      -2.837201     -0.272310      1.003489
  C      -3.781755      0.391288      0.036746
  C      -5.096738      0.700946      0.417167
  C      -5.996193      1.263094     -0.484660
  C      -5.616292      1.541838     -1.810014
  C      -6.569053      2.140774     -2.770141
  C      -6.134453      3.056743     -3.744997
  C      -7.031962      3.619897     -4.651673
  C      -8.386634      3.280930     -4.604905
  C      -8.833794      2.372905     -3.641767
  C      -7.935645      1.809854     -2.735538
  C      -4.298942      1.234168     -2.189371
  C      -3.402781      0.669221     -1.283052
  C      -7.915228     -1.948932      3.135937
  C      -7.005552     -2.617962      4.173433
  C      -7.809098     -3.082189      5.409203
  C      -6.896985     -3.491314      6.574328
  C      -7.443683     -4.541343      7.498703
  C      -7.899639     -5.774898      7.003917
  C      -8.381055     -6.765108      7.854169
  C      -8.422399     -6.573817      9.247966
  C      -8.933910     -7.623757     10.153059
  C      -8.796503     -8.987893      9.834702
  C      -9.255829     -9.979411     10.700757
  C      -9.864905     -9.632460     11.909745
  C     -10.012502     -8.283230     12.238774
  C      -9.556015     -7.293186     11.370928
  C      -7.946888     -5.348826      9.746073
  C      -7.471758     -4.357592      8.889336
  C      -1.424405     -5.262073      6.584267
  C      -2.887340     -4.808610      6.674708
  C      -3.527499     -5.077247      8.060974
  C      -3.179906     -6.409633      8.747298
  C      -4.001289     -6.632707      9.992762
  C      -3.946033     -5.735824     11.071033
  C      -4.746821     -5.911484     12.196131
  C      -5.628940     -7.002154     12.294552
  C      -6.509911     -7.172057     13.469254
  C      -6.802837     -8.449058     13.977513
  C      -7.653846     -8.607991     15.069899
  C      -8.234851     -7.492798     15.678840
  C      -7.953111     -6.216260     15.185129
  C      -7.098937     -6.058400     14.094016
  C      -5.665522     -7.913656     11.228117
  C      -4.873517     -7.723630     10.097500
  H      -0.314787     -3.127070      2.712361
  H      -0.397446     -1.592467      1.813727
  H      -0.697152     -3.122878      0.969975
  H      -2.423097     -1.846416      3.175925
  H      -4.219665     -1.878370      1.418647
  H      -3.001466     -2.273769      0.196625
  H      -1.800936     -0.133401      0.659215
  H      -2.915044      0.212969      1.991847
  H      -5.418059      0.504093      1.443627
  H      -7.003802      1.517437     -0.149874
  H      -5.082883      3.347933     -3.774706
  H      -6.672547      4.335075     -5.394013
  H      -9.089164      3.721574     -5.314201
  H      -9.888448      2.094044     -3.600989
  H      -8.292049      1.082765     -2.003499
  H      -3.978594      1.418631     -3.216603
  H      -2.386578      0.432050     -1.608637
  H      -8.710591     -2.629111      2.794990
  H      -7.332573     -1.633731      2.257960
  H      -8.403745     -1.062503      3.566889
  H      -6.286248     -1.850423      4.522942
  H      -8.451703     -3.926197      5.112391
  H      -8.492084     -2.277271      5.725688
  H      -6.611690     -2.601043      7.156335
  H      -5.950942     -3.878084      6.127596
  H      -7.885438     -5.959952      5.926757
  H      -8.754780     -7.698309      7.428286
  H      -8.292930     -9.275135      8.909968
  H      -9.126193    -11.030550     10.435344
  H     -10.216475    -10.407576     12.592695
  H     -10.481002     -7.997978     13.182131
  H      -9.691622     -6.243669     11.636117
  H      -7.919593     -5.181205     10.824133
  H      -7.099838     -3.419557      9.309373
  H      -0.996899     -4.954668      5.618812
  H      -0.825597     -4.810503      7.389705
  H      -1.325026     -6.353552      6.670128
  H      -2.883521     -3.704512      6.568805
  H      -3.236587     -4.259333      8.740602
  H      -4.618928     -5.005387      7.942116
  H      -2.107410     -6.419357      9.003772
  H      -3.342892     -7.253996      8.062053
  H      -3.262834     -4.884083     11.028432
  H      -4.675055     -5.204492     13.025148
  H      -6.347682     -9.325670     13.513340
  H      -7.864634     -9.609690     15.449278
  H      -8.903346     -7.617305     16.532461
  H      -8.408330     -5.338214     15.647419
  H      -6.904975     -5.059464     13.698293
  H      -6.364204     -8.750526     11.263078
  H      -4.945644     -8.428636      9.265422
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009784323391
  N      -2.956517     -3.753847      2.648526
  C      -2.929040     -4.795296      1.613399
  C      -3.409814     -6.106391      2.223221
  N      -4.609253     -5.857466      3.084262
  C      -5.846038     -5.666163      2.266863
  C      -6.869105     -4.821086      3.020077
  N      -6.177957     -3.684182      3.616482
  Mo     -4.274772     -4.036705      4.100089
  N      -3.715415     -5.256758      5.558941
  C      -3.792825     -6.685419      5.277881
  C      -4.784886     -6.900703      4.135598
  H      -4.160514     -7.267962      6.143582
  H      -2.804551     -7.116324      5.013787
  H      -5.808597     -6.788107      4.518366
  H      -4.683843     -7.911409      3.698516
  H      -7.644847     -4.515391      2.291985
  H      -7.393130     -5.442286      3.776479
  H      -5.540895     -5.131292      1.357282
  H      -6.258736     -6.647602      1.973619
  H      -1.912260     -4.966413      1.212088
  H      -3.558473     -4.530599      0.737387
  H      -2.630623     -6.509221      2.884940
  H      -3.639044     -6.861500      1.449746
  C      -0.851180     -2.591579      1.912472
  C      -2.340250     -2.478572      2.265509
  C      -3.151099     -1.771884      1.162756
  C      -2.837722     -0.276620      0.999445
  C      -3.783596      0.386141      0.033417
  C      -5.097926      0.696318      0.415443
  C      -5.998473      1.258264     -0.485472
  C      -5.620270      1.536180     -1.811469
  C      -6.574125      2.135326     -2.770408
  C      -6.140539      3.051212     -3.745796
  C      -7.039156      3.614741     -4.651165
  C      -8.393894      3.276206     -4.602484
  C      -8.840026      2.368170     -3.638857
  C      -7.940768      1.804720     -2.733952
  C      -4.303523      1.227819     -2.192531
  C      -3.406286      0.663169     -1.287117
  C      -7.912915     -1.946032      3.135548
  C      -7.002034     -2.613003      4.173198
  C      -7.804252     -3.074323      5.411085
  C      -6.890808     -3.482622      6.575490
  C      -7.437460     -4.531961      7.500689
  C      -7.887991     -5.767767      7.006449
  C      -8.371723     -6.756991      7.856530
  C      -8.420794     -6.562338      9.249608
  C      -8.936220     -7.610506     10.154592
  C      -8.796464     -8.975338      9.840507
  C      -9.260557     -9.964852     10.706331
  C      -9.876630     -9.615098     11.911038
  C     -10.026378     -8.265106     12.235941
  C      -9.565255     -7.277078     11.368198
  C      -7.949625     -5.335443      9.747341
  C      -7.472284     -4.345116      8.890695
  C      -1.423093     -5.251784      6.585979
  C      -2.887066     -4.802041      6.678156
  C      -3.524787     -5.073795      8.065014
  C      -3.167586     -6.403479      8.752394
  C      -3.992079     -6.632561      9.994553
  C      -3.940297     -5.740003     11.076787
  C      -4.744336     -5.920623     12.198875
  C      -5.626575     -7.011981     12.290180
  C      -6.511044     -7.187413     13.461276
  C      -6.808200     -8.467137     13.960225
  C      -7.662415     -8.631753     15.049247
  C      -8.242390     -7.519534     15.664506
  C      -7.956285     -6.240251     15.180321
  C      -7.099128     -6.076777     14.092416
  C      -5.659475     -7.918720     11.219795
  C      -4.864023     -7.724179     10.092439
  H      -0.310357     -3.127527      2.706045
  H      -0.396647     -1.596333      1.801874
  H      -0.697873     -3.130073      0.964787
  H      -2.417811     -1.847377      3.172108
  H      -4.218716     -1.883102      1.417942
  H      -3.002081     -2.278939      0.194500
  H      -1.801900     -0.137558      0.653865
  H      -2.914629      0.209359      1.987533
  H      -5.417804      0.500089      1.442460
  H      -7.005554      1.513301     -0.149627
  H      -5.088873      3.341930     -3.776849
  H      -6.680612      4.329830     -5.394012
  H      -9.097293      3.717157     -5.310728
  H      -9.894724      2.089688     -3.596658
  H      -8.296139      1.077574     -2.001468
  H      -3.984657      1.411632     -3.220350
  H      -2.390579      0.425421     -1.613817
  H      -8.709236     -2.626624      2.797607
  H      -7.331428     -1.633536      2.255859
  H      -8.400271     -1.058246      3.565010
  H      -6.281779     -1.845039      4.519820
  H      -8.448138     -3.918330      5.116952
  H      -8.486084     -2.268262      5.727102
  H      -6.604918     -2.591962      7.156588
  H      -5.945527     -3.870891      6.128279
  H      -7.867504     -5.955124      5.929754
  H      -8.740951     -7.692241      7.431171
  H      -8.287691     -9.264721      8.919241
  H      -9.128943    -11.016604     10.444339
  H     -10.231598    -10.388578     12.594068
  H     -10.500114     -7.977866     13.176109
  H      -9.702657     -6.226868     11.629691
  H      -7.927457     -5.166017     10.825207
  H      -7.104212     -3.405392      9.310358
  H      -0.998054     -4.944297      5.619429
  H      -0.823805     -4.798205      7.389919
  H      -1.320946     -6.342946      6.672788
  H      -2.886487     -3.697977      6.572330
  H      -3.239545     -4.253418      8.744016
  H      -4.616767     -5.009723      7.946658
  H      -2.096069     -6.403725      9.012900
  H      -3.320527     -7.249139      8.066427
  H      -3.257103     -4.887977     11.039872
  H      -4.674984     -5.216923     13.030892
  H      -6.353959     -9.341743     13.491403
  H      -7.876487     -9.635634     15.420936
  H      -8.913229     -7.648424     16.515629
  H      -8.410547     -5.364290     15.647497
  H      -6.902056     -5.075468     13.704306
  H      -6.357448     -8.756358     11.248996
  H      -4.933413     -8.426327      9.257702
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009790643067
  N      -2.953731     -3.753367      2.649877
  C      -2.931065     -4.797140      1.616949
  C      -3.413293     -6.106074      2.230479
  N      -4.610325     -5.853135      3.093461
  C      -5.848341     -5.660266      2.278355
  C      -6.867889     -4.810699      3.031665
  N      -6.173115     -3.674461      3.624780
  Mo     -4.269919     -4.030917      4.105109
  N      -3.712124     -5.249580      5.565661
  C      -3.792599     -6.678492      5.287744
  C      -4.786250     -6.894341      4.146696
  H      -4.160456     -7.257989      6.155481
  H      -2.805715     -7.112606      5.023446
  H      -5.809234     -6.779887      4.530881
  H      -4.687511     -7.905845      3.711068
  H      -7.643946     -4.504813      2.303908
  H      -7.392569     -5.428734      3.790229
  H      -5.544337     -5.127513      1.367090
  H      -6.264162     -6.641036      1.987412
  H      -1.915605     -4.971243      1.213499
  H      -3.561843     -4.532958      0.741699
  H      -2.633150     -6.509351      2.890848
  H      -3.645643     -6.862060      1.458775
  C      -0.851239     -2.593610      1.902139
  C      -2.338823     -2.479169      2.261224
  C      -3.153779     -1.774959      1.159810
  C      -2.841990     -0.279736      0.993559
  C      -3.788435      0.380598      0.026488
  C      -5.102871      0.690719      0.408207
  C      -6.003761      1.251005     -0.493485
  C      -5.625734      1.527144     -1.819920
  C      -6.579775      2.124979     -2.779494
  C      -6.146370      3.039788     -3.755979
  C      -7.045192      3.602246     -4.661827
  C      -8.399915      3.263691     -4.612491
  C      -8.845860      2.356647     -3.647808
  C      -7.946393      1.794232     -2.742449
  C      -4.308936      1.218557     -2.200707
  C      -3.411385      0.655640     -1.294587
  C      -7.905932     -1.933535      3.146295
  C      -6.993412     -2.600915      4.182180
  C      -7.793093     -3.059330      5.422964
  C      -6.877391     -3.470097      6.584869
  C      -7.424864     -4.519714      7.509377
  C      -7.871912     -5.756282      7.013783
  C      -8.359377     -6.745165      7.862070
  C      -8.415774     -6.549434      9.254708
  C      -8.938286     -7.596147     10.157329
  C      -8.800199     -8.961488      9.844956
  C      -9.273842     -9.949227     10.707651
  C      -9.898083     -9.597133     11.907479
  C     -10.045928     -8.246572     12.230865
  C      -9.574968     -7.260375     11.366352
  C      -7.946740     -5.322252      9.754007
  C      -7.465665     -4.332200      8.899076
  C      -1.418239     -5.242395      6.589097
  C      -2.882659     -4.794335      6.683663
  C      -3.518181     -5.068984      8.071127
  C      -3.151400     -6.395629      8.759947
  C      -3.981189     -6.632650      9.996927
  C      -3.936705     -5.744922     11.083634
  C      -4.745387     -5.932903     12.201217
  C      -5.625478     -7.026866     12.283321
  C      -6.514269     -7.210944     13.449860
  C      -6.812154     -8.494289     13.939014
  C      -7.669386     -8.667154     15.024412
  C      -8.251538     -7.559660     15.646092
  C      -7.964583     -6.276832     15.171823
  C      -7.104630     -6.105166     14.087417
  C      -5.651573     -7.927927     11.208092
  C      -4.851118     -7.726492     10.085421
  H      -0.306935     -3.126240      2.695574
  H      -0.397496     -1.598680      1.785476
  H      -0.702107     -3.135906      0.955977
  H      -2.412565     -1.845638      3.166479
  H      -4.220534     -1.886504      1.418551
  H      -3.007289     -2.283156      0.191786
  H      -1.806277     -0.140599      0.647634
  H      -2.919253      0.208054      1.980726
  H      -5.422582      0.495811      1.435556
  H      -7.010913      1.506265     -0.158006
  H      -5.094689      3.330434     -3.787456
  H      -6.686893      4.316505     -5.405604
  H      -9.103486      3.703861     -5.321062
  H      -9.900552      2.078183     -3.605179
  H      -8.301409      1.067763     -2.009111
  H      -3.990358      1.400934     -3.228888
  H      -2.395620      0.417686     -1.620980
  H      -8.705401     -2.612511      2.812510
  H      -7.326445     -1.624654      2.263973
  H      -8.389236     -1.043486      3.575667
  H      -6.270632     -1.834017      4.525957
  H      -8.439959     -3.901831      5.130958
  H      -8.472016     -2.251481      5.740638
  H      -6.589219     -2.580667      7.166707
  H      -5.933888     -3.859963      6.135402
  H      -7.845981     -5.943977      5.937252
  H      -8.726136     -7.680891      7.435607
  H      -8.285561     -9.252967      8.927581
  H      -9.143517    -11.001485     10.447009
  H     -10.260588    -10.369217     12.588125
  H     -10.525644     -7.957646     13.167459
  H      -9.711403     -6.209614     11.626145
  H      -7.929783     -5.152549     10.831914
  H      -7.100071     -3.392007      9.319877
  H      -0.995712     -4.935696      5.621170
  H      -0.817468     -4.787295      7.391077
  H      -1.314817     -6.333351      6.677137
  H      -2.883596     -3.690275      6.578379
  H      -3.238874     -4.245994      8.749406
  H      -4.610652     -5.012945      7.953259
  H      -2.081489     -6.385395      9.026602
  H      -3.291835     -7.242324      8.072529
  H      -3.255194     -4.891235     11.054143
  H      -4.681204     -5.232987     13.036840
  H      -6.355751     -9.365431     13.465859
  H      -7.883920     -9.673821     15.388211
  H      -8.924731     -7.694934     16.494369
  H      -8.420456     -5.404358     15.643961
  H      -6.906787     -5.100892     13.707428
  H      -6.347342     -8.767654     11.229848
  H      -4.914820     -8.425394      9.247488
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009796913811
  N      -2.950975     -3.753711      2.650643
  C      -2.934096     -4.801752      1.621776
  C      -3.417765     -6.107143      2.241989
  N      -4.611837     -5.848031      3.106872
  C      -5.851283     -5.654130      2.294067
  C      -6.866367     -4.798331      3.046577
  N      -6.166717     -3.662593      3.634708
  Mo     -4.263830     -4.023321      4.111228
  N      -3.708156     -5.238325      5.575810
  C      -3.792458     -6.667843      5.302907
  C      -4.788402     -6.885225      4.163996
  H      -4.160086     -7.243345      6.173419
  H      -2.807146     -7.105401      5.038135
  H      -5.810350     -6.767225      4.549759
  H      -4.692992     -7.898458      3.731739
  H      -7.642828     -4.492624      2.319089
  H      -7.391937     -5.411743      3.808219
  H      -5.548406     -5.125552      1.379995
  H      -6.271279     -6.634393      2.007518
  H      -1.920301     -4.980084      1.215992
  H      -3.566653     -4.539696      0.747144
  H      -2.636741     -6.509759      2.901758
  H      -3.653689     -6.865425      1.473590
  C      -0.852453     -2.598980      1.885640
  C      -2.337674     -2.481349      2.253506
  C      -3.158590     -1.780225      1.154397
  C      -2.847031     -0.285538      0.983263
  C      -3.794018      0.372593      0.015313
  C      -5.107984      0.684388      0.397384
  C      -6.009198      1.243426     -0.504830
  C      -5.631914      1.516575     -1.832141
  C      -6.585968      2.113698     -2.792114
  C      -6.152093      3.025987     -3.770755
  C      -7.050907      3.588015     -4.676889
  C      -8.406084      3.251576     -4.625650
  C      -8.852517      2.347032     -3.658806
  C      -7.953054      1.785018     -2.753187
  C      -4.315708      1.205964     -2.213294
  C      -3.417874      0.644318     -1.306719
  C      -7.896494     -1.918224      3.157552
  C      -6.982471     -2.585645      4.192069
  C      -7.779675     -3.039960      5.436012
  C      -6.862060     -3.453790      6.595435
  C      -7.411406     -4.503231      7.519131
  C      -7.856221     -5.740103      7.022169
  C      -8.347460     -6.728565      7.868608
  C      -8.410153     -6.532219      9.260878
  C      -8.939571     -7.577852     10.160607
  C      -8.803850     -8.943476      9.848676
  C      -9.287500     -9.929966     10.707284
  C      -9.919541     -9.576316     11.902502
  C     -10.064459     -8.225414     12.225831
  C      -9.583192     -7.240566     11.365548
  C      -7.942737     -5.304974      9.761709
  C      -7.457718     -4.315300      8.908548
  C      -1.412794     -5.228429      6.595365
  C      -2.877730     -4.782179      6.692497
  C      -3.511193     -5.059662      8.080591
  C      -3.132447     -6.381872      8.771936
  C      -3.968768     -6.630180     10.002062
  C      -3.934702     -5.749336     11.094799
  C      -4.748996     -5.948288     12.206389
  C      -5.625054     -7.046418     12.276047
  C      -6.518826     -7.243131     13.436946
  C      -6.816673     -8.531494     13.912729
  C      -7.677293     -8.715900     14.993592
  C      -8.262619     -7.615165     15.624256
  C      -7.975583     -6.327510     15.163429
  C      -7.112586     -6.144352     14.083349
  C      -5.641630     -7.939697     11.194150
  C      -4.835011     -7.727767     10.077677
  H      -0.303793     -3.127976      2.678496
  H      -0.398577     -1.605121      1.760694
  H      -0.710281     -3.146548      0.941471
  H      -2.405510     -1.844111      3.156607
  H      -4.223944     -1.890846      1.419244
  H      -3.017179     -2.290577      0.186754
  H      -1.811545     -0.147951      0.636007
  H      -2.923309      0.205213      1.969034
  H      -5.427064      0.491999      1.425396
  H      -7.015864      1.500186     -0.169036
  H      -5.100010      3.315021     -3.803691
  H      -6.692293      4.300322     -5.422396
  H      -9.109666      3.691496     -5.334374
  H      -9.907597      2.070250     -3.614743
  H      -8.308438      1.060468     -2.018124
  H      -3.997804      1.385928     -3.242117
  H      -2.402528      0.404916     -1.633391
  H      -8.699849     -2.595177      2.829039
  H      -7.319226     -1.614435      2.272021
  H      -8.374666     -1.025002      3.586116
  H      -6.257019     -1.819872      4.532766
  H      -8.430092     -3.880468      5.146090
  H      -8.454999     -2.229719      5.755253
  H      -6.570853     -2.565986      7.178213
  H      -5.920590     -3.845691      6.143542
  H      -7.826023     -5.927755      5.945772
  H      -8.712763     -7.664263      7.440850
  H      -8.283394     -9.236547      8.935057
  H      -9.159200    -10.982545     10.446891
  H     -10.290052    -10.347444     12.579909
  H     -10.549704     -7.935303     13.159165
  H      -9.717926     -6.189484     11.624952
  H      -7.931001     -5.134781     10.839598
  H      -7.094007     -3.374910      9.330558
  H      -0.992973     -4.922793      5.625930
  H      -0.810571     -4.771313      7.395128
  H      -1.307971     -6.319127      6.684958
  H      -2.880063     -3.678158      6.587628
  H      -3.239759     -4.233123      8.757760
  H      -4.604128     -5.013839      7.962856
  H      -2.064838     -6.358018      9.046707
  H      -3.256328     -7.229849      8.082789
  H      -3.256547     -4.892650     11.075170
  H      -4.692273     -5.253772     13.047038
  H      -6.357020     -9.397534     13.433400
  H      -7.891714     -9.726337     15.346831
  H      -8.938572     -7.759417     16.468862
  H      -8.433940     -5.460126     15.642519
  H      -6.914543     -5.136131     13.714098
  H      -6.333880     -8.782572     11.205890
  H      -4.890657     -8.421853      9.235163
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009801979365
  N      -2.948704     -3.754144      2.649712
  C      -2.936177     -4.805898      1.624413
  C      -3.419827     -6.108402      2.250756
  N      -4.611339     -5.844493      3.117501
  C      -5.852279     -5.650847      2.306706
  C      -6.863868     -4.790440      3.058574
  N      -6.160340     -3.654863      3.642449
  Mo     -4.257601     -4.017743      4.115374
  N      -3.702468     -5.228852      5.583762
  C      -3.789029     -6.658958      5.314604
  C      -4.787538     -6.878045      4.178347
  H      -4.155326     -7.232094      6.187201
  H      -2.804646     -7.097893      5.048542
  H      -5.808436     -6.756932      4.565735
  H      -4.694805     -7.892902      3.749295
  H      -7.640993     -4.484970      2.331664
  H      -7.389652     -5.400325      3.822797
  H      -5.550482     -5.126447      1.389926
  H      -6.275276     -6.631155      2.024733
  H      -1.923795     -4.987242      1.216507
  H      -3.570761     -4.546348      0.750513
  H      -2.637893     -6.509647      2.910286
  H      -3.658508     -6.869063      1.485535
  C      -0.853361     -2.604212      1.870349
  C      -2.336481     -2.483425      2.245558
  C      -3.162458     -1.784519      1.148722
  C      -2.849912     -0.290568      0.972979
  C      -3.797674      0.366452      0.005091
  C      -5.110779      0.680397      0.388456
  C      -6.012630      1.238986     -0.513395
  C      -5.636891      1.509619     -1.841689
  C      -6.591375      2.106682     -2.801236
  C      -6.157339      3.016311     -3.782289
  C      -7.056509      3.578462     -4.687983
  C      -8.412262      3.244858     -4.633897
  C      -8.858892      2.343018     -3.664612
  C      -7.959066      1.780878     -2.759442
  C      -4.321649      1.196661     -2.224148
  C      -3.423195      0.635404     -1.317950
  C      -7.887403     -1.907676      3.165405
  C      -6.972949     -2.575270      4.199438
  C      -7.769137     -3.026671      5.445073
  C      -6.851030     -3.442834      6.603339
  C      -7.402318     -4.491858      7.526423
  C      -7.848445     -5.728016      7.028797
  C      -8.342345     -6.715799      7.874325
  C      -8.406835     -6.519595      9.266540
  C      -8.941000     -7.564326     10.164385
  C      -8.808580     -8.930099      9.851757
  C      -9.299273     -9.915758     10.707364
  C      -9.935081     -9.561133     11.900189
  C     -10.076203     -8.210077     12.224527
  C      -9.587667     -7.226137     11.367393
  C      -7.938375     -5.293062      9.768067
  C      -7.450387     -4.304092      8.915778
  C      -1.406706     -5.217986      6.601827
  C      -2.871816     -4.772165      6.699919
  C      -3.505066     -5.050623      8.088145
  C      -3.119588     -6.369788      8.781657
  C      -3.961306     -6.626699     10.006151
  C      -3.936844     -5.750748     11.102934
  C      -4.755530     -5.958682     12.209604
  C      -5.626983     -7.060967     12.269952
  C      -6.524261     -7.267708     13.426657
  C      -6.820469     -8.559768     13.893271
  C      -7.683274     -8.752926     14.970889
  C      -8.272222     -7.657523     15.607440
  C      -7.986833     -6.366343     15.155755
  C      -7.121905     -6.174442     14.078762
  C      -5.634793     -7.948900     11.183420
  C      -4.823389     -7.728222     10.072001
  H      -0.301496     -3.131179      2.662313
  H      -0.398511     -1.611641      1.739084
  H      -0.717567     -3.155762      0.927577
  H      -2.399223     -1.843126      3.146865
  H      -4.226505     -1.893484      1.419377
  H      -3.026382     -2.297040      0.181451
  H      -1.814828     -0.155183      0.623679
  H      -2.924027      0.202797      1.957602
  H      -5.428657      0.490278      1.417234
  H      -7.018448      1.497426     -0.176357
  H      -5.104777      3.303303     -3.817515
  H      -6.697707      4.288705     -5.435367
  H      -9.116137      3.684922     -5.342242
  H      -9.914454      2.068452     -3.618295
  H      -8.314832      1.058481     -2.022449
  H      -4.004893      1.374572     -3.253678
  H      -2.408594      0.394365     -1.645751
  H      -8.693472     -2.583027      2.840304
  H      -7.311337     -1.607613      2.277856
  H      -8.361903     -1.012062      3.593079
  H      -6.245786     -1.810382      4.538470
  H      -8.421964     -3.865603      5.156028
  H      -8.441984     -2.214682      5.765106
  H      -6.557844     -2.556256      7.186981
  H      -5.910514     -3.835596      6.150211
  H      -7.817942     -5.915240      5.952391
  H      -8.708963     -7.650573      7.445716
  H      -8.285356     -9.224219      8.940049
  H      -9.173763    -10.968509     10.446290
  H     -10.311250    -10.331650     12.575167
  H     -10.563970     -7.919087     13.156225
  H      -9.719786     -6.174916     11.627610
  H      -7.928958     -5.122374     10.845900
  H      -7.086150     -3.364205      9.338458
  H      -0.987960     -4.913132      5.631705
  H      -0.803927     -4.759716      7.400528
  H      -1.301422     -6.308549      6.692361
  H      -2.874272     -3.668207      6.595083
  H      -3.238932     -4.221717      8.764546
  H      -4.598129     -5.010912      7.969659
  H      -2.053957     -6.336977      9.063113
  H      -3.231392     -7.218401      8.091112
  H      -3.262534     -4.890855     11.090689
  H      -4.705684     -5.268058     13.053881
  H      -6.357373     -9.421685     13.409859
  H      -7.896429     -9.766083     15.317013
  H      -8.949996     -7.808655     16.449387
  H      -8.448084     -5.503047     15.639433
  H      -6.925089     -5.163452     13.716559
  H      -6.323358     -8.794900     11.187642
  H      -4.871570     -8.418876      9.226207
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009807180274
  N      -2.946001     -3.754804      2.647584
  C      -2.936434     -4.809695      1.625350
  C      -3.419111     -6.109931      2.256926
  N      -4.608663     -5.842476      3.125289
  C      -5.850968     -5.649992      2.316039
  C      -6.860130     -4.786468      3.067224
  N      -6.153815     -3.650857      3.647956
  Mo     -4.250965     -4.013982      4.117612
  N      -3.695514     -5.221317      5.589435
  C      -3.783060     -6.652011      5.323000
  C      -4.783911     -6.872939      4.189431
  H      -4.147646     -7.223897      6.197081
  H      -2.799036     -7.090866      5.055573
  H      -5.803979     -6.749411      4.578078
  H      -4.692910     -7.889149      3.763124
  H      -7.637783     -4.481009      2.340902
  H      -7.385890     -5.393845      3.833345
  H      -5.549844     -5.129565      1.396862
  H      -6.275711     -6.630817      2.038409
  H      -1.925144     -4.993043      1.215738
  H      -3.572999     -4.552729      0.752166
  H      -2.636375     -6.509281      2.916637
  H      -3.659762     -6.873010      1.494722
  C      -0.852710     -2.609427      1.856708
  C      -2.333994     -2.485641      2.237945
  C      -3.163989     -1.788119      1.143237
  C      -2.849664     -0.295048      0.963061
  C      -3.799088      0.361623     -0.003415
  C      -5.110901      0.677693      0.382672
  C      -6.014204      1.236347     -0.517614
  C      -5.641367      1.505094     -1.847110
  C      -6.597296      2.102450     -2.805008
  C      -6.164203      3.009773     -3.788614
  C      -7.064686      3.572335     -4.692721
  C      -8.420925      3.241499     -4.634513
  C      -8.866655      2.342033     -3.662638
  C      -7.965511      1.779499     -2.759054
  C      -4.327476      1.189976     -2.232317
  C      -3.427561      0.628546     -1.327648
  C      -7.878519     -1.901354      3.170416
  C      -6.964587     -2.569494      4.204583
  C      -7.761087     -3.019226      5.450536
  C      -6.843748     -3.436997      6.608898
  C      -7.396968     -4.485569      7.531342
  C      -7.845864     -5.720606      7.033414
  C      -8.341985     -6.707560      7.878492
  C      -8.406510     -6.511664      9.270769
  C      -8.944291     -7.555444     10.167479
  C      -8.814152     -8.921374      9.854543
  C      -9.309665     -9.906313     10.708230
  C      -9.947969     -9.550811     11.899352
  C     -10.086493     -8.199632     12.224153
  C      -9.592987     -7.216433     11.369073
  C      -7.935868     -5.286205      9.772584
  C      -7.445203     -4.298165      8.920727
  C      -1.399826     -5.210026      6.607389
  C      -2.864953     -4.764131      6.705524
  C      -3.498905     -5.042443      8.093608
  C      -3.110486     -6.359865      8.788634
  C      -3.956441     -6.622662     10.008779
  C      -3.939422     -5.750353     11.108333
  C      -4.761742     -5.964757     12.211036
  C      -5.629943     -7.069855     12.264378
  C      -6.529917     -7.283419     13.417888
  C      -6.826520     -8.577943     13.877288
  C      -7.690981     -8.776750     14.952523
  C      -8.281109     -7.684808     15.593846
  C      -7.995528     -6.391277     15.149274
  C      -7.129171     -6.193720     14.074505
  C      -5.630789     -7.954124     11.174651
  C      -4.815514     -7.727099     10.067372
  H      -0.298355     -3.135344      2.647610
  H      -0.396480     -1.618193      1.720567
  H      -0.722525     -3.164002      0.914936
  H      -2.392247     -1.843080      3.137947
  H      -4.226907     -1.894874      1.419073
  H      -3.033203     -2.302916      0.176434
  H      -1.815396     -0.162130      0.610471
  H      -2.920043      0.200498      1.946856
  H      -5.426572      0.489395      1.412435
  H      -7.018806      1.496334     -0.178175
  H      -5.111247      3.294840     -3.827177
  H      -6.706456      4.280788     -5.442065
  H      -9.125836      3.681876     -5.341620
  H      -9.922614      2.069605     -3.613006
  H      -8.320945      1.059049     -2.020007
  H      -4.012807      1.366334     -3.262739
  H      -2.414060      0.386012     -1.657722
  H      -8.685947     -2.575639      2.846533
  H      -7.302635     -1.603101      2.282168
  H      -8.351128     -1.004436      3.597445
  H      -6.236368     -1.805406      4.543089
  H      -8.415359     -3.857001      5.161522
  H      -8.432481     -2.206053      5.770626
  H      -6.549708     -2.551174      7.193270
  H      -5.903204     -3.829633      6.155727
  H      -7.816583     -5.907499      5.956963
  H      -8.710937     -7.641125      7.449299
  H      -8.289234     -9.216227      8.944062
  H      -9.186044    -10.959211     10.446863
  H     -10.327919    -10.320794     12.572807
  H     -10.576104     -7.907783     13.154581
  H      -9.723147     -6.165093     11.629842
  H      -7.927513     -5.114932     10.850343
  H      -7.079382     -3.359086      9.343817
  H      -0.981142     -4.905154      5.637282
  H      -0.797221     -4.751488      7.406074
  H      -1.294392     -6.300555      6.697877
  H      -2.867172     -3.660258      6.600453
  H      -3.235921     -4.212218      8.769636
  H      -4.591905     -5.005634      7.973846
  H      -2.046381     -6.321764      9.075239
  H      -3.214150     -7.208731      8.097079
  H      -3.268064     -4.888058     11.101663
  H      -4.717053     -5.277091     13.058000
  H      -6.362167     -9.437185     13.390363
  H      -7.904548     -9.791706     15.293057
  H      -8.960172     -7.840466     16.433924
  H      -8.457815     -5.530645     15.636674
  H      -6.932421     -5.180920     13.717460
  H      -6.316610     -8.802351     11.173133
  H      -4.857966     -8.415159      9.219164
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009810845049
  N      -2.943443     -3.756331      2.644992
  C      -2.935138     -4.813249      1.624820
  C      -3.416347     -6.112242      2.259769
  N      -4.604828     -5.843087      3.129293
  C      -5.848195     -5.652671      2.321015
  C      -6.856417     -4.787627      3.071382
  N      -6.149138     -3.651428      3.650018
  Mo     -4.245800     -4.012984      4.117597
  N      -3.688917     -5.217143      5.591759
  C      -3.776285     -6.648396      5.327352
  C      -4.778592     -6.871485      4.195737
  H      -4.139559     -7.219421      6.202509
  H      -2.792212     -7.086724      5.059393
  H      -5.798217     -6.746994      4.585207
  H      -4.687963     -7.888545      3.771315
  H      -7.634438     -4.482523      2.345359
  H      -7.381835     -5.393607      3.838788
  H      -5.547671     -5.135167      1.400040
  H      -6.273082     -6.634394      2.046734
  H      -1.924449     -4.997294      1.214100
  H      -3.573222     -4.558291      0.752181
  H      -2.632778     -6.509698      2.919618
  H      -3.657998     -6.877234      1.499825
  C      -0.850841     -2.614108      1.847354
  C      -2.330946     -2.488298      2.232293
  C      -3.163092     -1.791142      1.139028
  C      -2.846988     -0.298782      0.955869
  C      -3.798526      0.358362     -0.008209
  C      -5.108933      0.675963      0.381347
  C      -6.014075      1.235365     -0.516557
  C      -5.644658      1.503478     -1.847118
  C      -6.602577      2.101751     -2.802447
  C      -6.171177      3.008080     -3.787708
  C      -7.073530      3.571602     -4.689329
  C      -8.430060      3.242754     -4.626977
  C      -8.874122      2.344310     -3.653432
  C      -7.971100      1.780833     -2.752329
  C      -4.332176      1.186868     -2.235833
  C      -3.430396      0.624627     -1.333494
  C      -7.872830     -1.901166      3.171665
  C      -6.959591     -2.569513      4.206328
  C      -7.756921     -3.018626      5.451943
  C      -6.840632     -3.436690      6.611118
  C      -7.394777     -4.484958      7.533324
  C      -7.845366     -5.719481      7.035695
  C      -8.343155     -6.705508      7.880882
  C      -8.408077     -6.509070      9.273079
  C      -8.948626     -7.551501     10.169716
  C      -8.818862     -8.917824      9.858304
  C      -9.317550     -9.901559     10.711544
  C      -9.958664     -9.544405     11.900621
  C     -10.096707     -8.192864     12.223905
  C      -9.599930     -7.210832     11.369359
  C      -7.935819     -5.284252      9.774640
  C      -7.443138     -4.297261      8.922671
  C      -1.393432     -5.204204      6.610375
  C      -2.858741     -4.758824      6.707837
  C      -3.493400     -5.036540      8.095735
  C      -3.104299     -6.353218      8.791673
  C      -3.953166     -6.618541     10.009118
  C      -3.940559     -5.747961     11.109905
  C      -4.765598     -5.965321     12.210017
  C      -5.632424     -7.071613     12.259443
  C      -6.534377     -7.288143     13.410802
  C      -6.832511     -8.583785     13.866031
  C      -7.698288     -8.785074     14.939685
  C      -8.288273     -7.694668     15.583633
  C      -8.001443     -6.400030     15.143137
  C      -7.133873     -6.199985     14.069870
  C      -5.628961     -7.954222     11.168285
  C      -4.810932     -7.724340     10.063774
  H      -0.294895     -3.139630      2.637397
  H      -0.393646     -1.623738      1.708436
  H      -0.724096     -3.170313      0.906077
  H      -2.386190     -1.844692      3.131731
  H      -4.225343     -1.895928      1.418148
  H      -3.036056     -2.307630      0.172626
  H      -1.813721     -0.167798      0.599694
  H      -2.913225      0.197886      1.939385
  H      -5.421988      0.488405      1.412037
  H      -7.017408      1.496474     -0.174262
  H      -5.117982      3.291760     -3.829598
  H      -6.716445      4.279263     -5.439954
  H      -9.136434      3.683840     -5.332164
  H      -9.930300      2.073392     -3.600470
  H      -8.325531      1.061258     -2.011960
  H      -4.019999      1.362655     -3.267099
  H      -2.418070      0.381048     -1.666360
  H      -8.680187     -2.575356      2.847423
  H      -7.296540     -1.602987      2.283663
  H      -8.345504     -1.004092      3.598277
  H      -6.230992     -1.805759      4.544717
  H      -8.411666     -3.855999      5.162931
  H      -8.427950     -2.204929      5.771458
  H      -6.547002     -2.550849      7.195701
  H      -5.899436     -3.828514      6.158709
  H      -7.816527     -5.906896      5.959330
  H      -8.713421     -7.638570      7.451740
  H      -8.292196     -9.213765      8.949205
  H      -9.194176    -10.954790     10.451441
  H     -10.340998    -10.313449     12.573783
  H     -10.588600     -7.899639     13.152689
  H      -9.729586     -6.159141     11.629007
  H      -7.928126     -5.112172     10.852286
  H      -7.076197     -3.358589      9.345677
  H      -0.974409     -4.898846      5.640579
  H      -0.791575     -4.745523      7.409533
  H      -1.287435     -6.294688      6.700532
  H      -2.861405     -3.655068      6.602085
  H      -3.231831     -4.205704      8.771547
  H      -4.586295     -5.000589      7.974734
  H      -2.041144     -6.312642      9.081521
  H      -3.203613     -7.202262      8.099733
  H      -3.270548     -4.884586     11.106482
  H      -4.723796     -5.279111     13.058294
  H      -6.368269     -9.441911     13.377066
  H      -7.913167     -9.800865     15.276872
  H      -8.968236     -7.852378     16.422592
  H      -8.463704     -5.540553     15.632571
  H      -6.936459     -5.186335     13.715677
  H      -6.313360     -8.803558     11.163443
  H      -4.850001     -8.411203      9.214433
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009813598793
  N      -2.939668     -3.758958      2.641828
  C      -2.932686     -4.818201      1.624094
  C      -3.412498     -6.115785      2.262722
  N      -4.599874     -5.844658      3.133440
  C      -5.844393     -5.656808      2.326192
  C      -6.851716     -4.789811      3.075311
  N      -6.143664     -3.652761      3.651476
  Mo     -4.239589     -4.012359      4.116938
  N      -3.681212     -5.212759      5.593843
  C      -3.768322     -6.644692      5.332164
  C      -4.771938     -6.870673      4.202456
  H      -4.130528     -7.214113      6.208794
  H      -2.784272     -7.083056      5.064274
  H      -5.791134     -6.745421      4.592834
  H      -4.681491     -7.888641      3.780168
  H      -7.629987     -4.485304      2.349352
  H      -7.376865     -5.394022      3.844271
  H      -5.544730     -5.142510      1.403149
  H      -6.269179     -6.639604      2.055635
  H      -1.922621     -5.003026      1.212235
  H      -3.572301     -4.565408      0.751945
  H      -2.627844     -6.511167      2.922529
  H      -3.655310     -6.882926      1.505358
  C      -0.847818     -2.620109      1.836424
  C      -2.326551     -2.492231      2.225767
  C      -3.161104     -1.795408      1.134184
  C      -2.842929     -0.303932      0.947353
  C      -3.797472      0.353877     -0.013302
  C      -5.106054      0.673098      0.380991
  C      -6.013712      1.233686     -0.513598
  C      -5.648835      1.501445     -1.845472
  C      -6.609505      2.101187     -2.797118
  C      -6.180595      3.007008     -3.783926
  C      -7.085585      3.572075     -4.681926
  C      -8.442375      3.245310     -4.614358
  C      -8.883969      2.347361     -3.639261
  C      -7.978300      1.782340     -2.741783
  C      -4.338186      1.183177     -2.238978
  C      -3.433855      0.619757     -1.339910
  C      -7.866168     -1.901723      3.172050
  C      -6.953817     -2.570307      4.207363
  C      -7.752198     -3.018487      5.452644
  C      -6.837131     -3.436877      6.612790
  C      -7.392306     -4.484741      7.534815
  C      -7.843752     -5.719067      7.037549
  C      -8.343653     -6.704009      7.882843
  C      -8.410141     -6.506442      9.274793
  C      -8.954005     -7.547083     10.171582
  C      -8.823923     -8.913998      9.862940
  C      -9.326427     -9.895939     10.716012
  C      -9.971775     -9.536292     11.902055
  C     -10.110037     -8.184160     12.222560
  C      -9.609279     -7.203861     11.368283
  C      -7.936724     -5.282062      9.776116
  C      -7.441705     -4.296271      8.924034
  C      -1.386246     -5.196296      6.613962
  C      -2.852124     -4.752629      6.710147
  C      -3.487529     -5.030507      8.097684
  C      -3.096515     -6.346040      8.794829
  C      -3.948776     -6.613906     10.009237
  C      -3.940817     -5.744986     11.111296
  C      -4.769186     -5.965000     12.208437
  C      -5.634994     -7.072270     12.253627
  C      -6.539585     -7.291574     13.402234
  C      -6.839612     -8.588363     13.852985
  C      -7.707300     -8.792327     14.924534
  C      -8.297439     -7.703573     15.571011
  C      -8.008992     -6.407764     15.134936
  C      -7.139603     -6.205058     14.063707
  C      -5.626858     -7.953149     11.161080
  C      -4.805494     -7.720807     10.059734
  H      -0.289730     -3.145113      2.625316
  H      -0.390028     -1.630447      1.694602
  H      -0.724672     -3.177795      0.895546
  H      -2.378219     -1.847644      3.124697
  H      -4.222600     -1.897746      1.417089
  H      -3.038440     -2.314031      0.168361
  H      -1.811082     -0.175274      0.586289
  H      -2.903612      0.194035      1.930585
  H      -5.415619      0.486014      1.412841
  H      -7.015434      1.496089     -0.167605
  H      -5.127164      3.289173     -3.829933
  H      -6.730267      4.279303     -5.433791
  H      -9.150813      3.687571     -5.316726
  H      -9.940331      2.078019     -3.582149
  H      -8.331029      1.063208     -2.000176
  H      -4.029407      1.358568     -3.271333
  H      -2.423053      0.374978     -1.676477
  H      -8.673172     -2.575969      2.847014
  H      -7.289179     -1.603309      2.284562
  H      -8.339345     -1.004716      3.598245
  H      -6.224625     -1.806986      4.545445
  H      -8.407734     -3.855330      5.163928
  H      -8.422666     -2.204010      5.771327
  H      -6.544083     -2.550874      7.197458
  H      -5.895304     -3.828186      6.161496
  H      -7.814036     -5.907537      5.961378
  H      -8.714384     -7.637016      7.453951
  H      -8.294614     -9.211542      8.955903
  H      -9.202706    -10.949696     10.458228
  H     -10.357014    -10.303929     12.575156
  H     -10.605333     -7.889012     13.148933
  H      -9.738889     -6.151587     11.625617
  H      -7.930064     -5.109190     10.853641
  H      -7.074013     -3.357830      9.346885
  H      -0.966721     -4.889992      5.644676
  H      -0.785718     -4.737277      7.413916
  H      -1.278930     -6.286683      6.703659
  H      -2.856328     -3.649009      6.603647
  H      -3.228412     -4.198763      8.773287
  H      -4.580337     -4.996603      7.975109
  H      -2.034517     -6.301785      9.088384
  H      -3.190400     -7.195515      8.102727
  H      -3.271807     -4.880818     11.111532
  H      -4.730418     -5.280108     13.057918
  H      -6.375356     -9.445376     13.362099
  H      -7.923739     -9.809014     15.258000
  H      -8.978698     -7.863466     16.408498
  H      -8.471415     -5.549483     15.626298
  H      -6.941224     -5.190451     13.712832
  H      -6.309863     -8.803565     11.152554
  H      -4.840996     -8.406614      9.209373
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009816240414
  N      -2.937063     -3.762119      2.638539
  C      -2.930307     -4.822947      1.622526
  C      -3.408797     -6.119772      2.263637
  N      -4.595641     -5.847792      3.135042
  C      -5.840972     -5.662680      2.328380
  C      -6.848281     -4.794723      3.076397
  N      -6.140539     -3.656561      3.650717
  Mo     -4.235620     -4.013508      4.114945
  N      -3.675356     -5.210808      5.593853
  C      -3.761653     -6.643293      5.334354
  C      -4.765999     -6.872096      4.205925
  H      -4.122914     -7.211388      6.212238
  H      -2.777527     -7.081682      5.066733
  H      -5.784906     -6.746852      4.597119
  H      -4.675214     -7.890704      3.785268
  H      -7.626810     -4.491208      2.350330
  H      -7.372927     -5.397886      3.846513
  H      -5.542417     -5.150413      1.403825
  H      -6.264938     -6.646530      2.060461
  H      -1.920503     -5.007812      1.210059
  H      -3.570882     -4.571886      0.750559
  H      -2.623109     -6.513413      2.923275
  H      -3.652069     -6.888501      1.508074
  C      -0.845561     -2.625292      1.828373
  C      -2.323349     -2.496192      2.220837
  C      -3.159438     -1.798943      1.130752
  C      -2.838982     -0.308295      0.941312
  C      -3.795911      0.350846     -0.016044
  C      -5.102891      0.671452      0.382399
  C      -6.012450      1.233892     -0.509110
  C      -5.651205      1.502137     -1.841887
  C      -6.613977      2.104033     -2.790052
  C      -6.186905      3.010202     -3.777328
  C      -7.093935      3.577456     -4.671895
  C      -8.450984      3.252563     -4.600350
  C      -8.890746      2.354230     -3.624783
  C      -7.983030      1.787012     -2.730746
  C      -4.342182      1.182393     -2.239569
  C      -3.435923      0.617185     -1.343569
  C      -7.862605     -1.905602      3.170129
  C      -6.951122     -2.574220      4.206223
  C      -7.750639     -3.022110      5.450890
  C      -6.836757     -3.440536      6.612048
  C      -7.392622     -4.488107      7.534030
  C      -7.844500     -5.722340      7.037070
  C      -8.345461     -6.706668      7.882566
  C      -8.412701     -6.508306      9.274307
  C      -8.958098     -7.547862     10.171496
  C      -8.827116     -8.915165      9.865060
  C      -9.331530     -9.895912     10.718377
  C      -9.979833     -9.534565     11.902329
  C     -10.118939     -8.182011     12.220604
  C      -9.616090     -7.202859     11.366170
  C      -7.938611     -5.284126      9.775464
  C      -7.442464     -4.299043      8.923182
  C      -1.381318     -5.190869      6.616256
  C      -2.847837     -4.748971      6.710657
  C      -3.484077     -5.027083      8.097787
  C      -3.092046     -6.341759      8.796189
  C      -3.946208     -6.609671     10.009235
  C      -3.940418     -5.740507     11.111165
  C      -4.770828     -5.960399     12.206840
  C      -5.636582     -7.067799     12.250833
  C      -6.542896     -7.287119     13.397933
  C      -6.843616     -8.584014     13.847985
  C      -7.712531     -8.788331     14.918452
  C      -8.303337     -7.699818     15.564670
  C      -8.014324     -6.403864     15.129273
  C      -7.143722     -6.200826     14.059133
  C      -5.626139     -7.948821     11.158465
  C      -4.802817     -7.716701     10.058629
  H      -0.286035     -3.150884      2.615874
  H      -0.387469     -1.635857      1.685934
  H      -0.724616     -3.182705      0.887042
  H      -2.372431     -1.851442      3.119788
  H      -4.220384     -1.898907      1.416588
  H      -3.040354     -2.319153      0.165334
  H      -1.808375     -0.181928      0.575944
  H      -2.894576      0.190480      1.924457
  H      -5.409646      0.484104      1.415065
  H      -7.012789      1.497454     -0.160017
  H      -5.133225      3.290931     -3.826423
  H      -6.739948      4.284904     -5.424182
  H      -9.161018      3.696533     -5.300025
  H      -9.947294      2.086302     -3.564547
  H      -8.334415      1.067608     -1.988764
  H      -4.036182      1.358031     -3.272716
  H      -2.426445      0.371307     -1.683286
  H      -8.668641     -2.580319      2.843620
  H      -7.284651     -1.606212      2.283571
  H      -8.337131     -1.009216      3.596147
  H      -6.221878     -1.811006      4.544503
  H      -8.406514     -3.858676      5.162122
  H      -8.421007     -2.207237      5.768741
  H      -6.544573     -2.554236      7.196722
  H      -5.894325     -3.831556      6.162087
  H      -7.814107     -5.911606      5.961050
  H      -8.716274     -7.639832      7.454047
  H      -8.295970     -9.213683      8.959399
  H      -9.207033    -10.950038     10.462489
  H     -10.366631    -10.301268     12.575597
  H     -10.616630     -7.885649     13.145316
  H      -9.746151     -6.150148     11.621499
  H      -7.932139     -5.111031     10.852945
  H      -7.074259     -3.360705      9.345812
  H      -0.960917     -4.883740      5.647594
  H      -0.782255     -4.731580      7.417157
  H      -1.272848     -6.281178      6.705630
  H      -2.853685     -3.645476      6.603457
  H      -3.226606     -4.194664      8.773156
  H      -4.576810     -4.994533      7.973976
  H      -2.030651     -6.295485      9.091575
  H      -3.183407     -7.191885      8.104629
  H      -3.271498     -4.876269     11.112660
  H      -4.733484     -5.275202     13.056147
  H      -6.378955     -9.440958     13.357356
  H      -7.929493     -9.805136     15.251218
  H      -8.985435     -7.860012     16.401414
  H      -8.477264     -5.545715     15.620383
  H      -6.944944     -5.186054     13.708935
  H      -6.308573     -8.799680     11.148747
  H      -4.836682     -8.402833      9.208450
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009817434912
  N      -2.934666     -3.765167      2.635850
  C      -2.929623     -4.828372      1.622352
  C      -3.407242     -6.123632      2.267350
  N      -4.592789     -5.849437      3.139943
  C      -5.839349     -5.666769      2.334621
  C      -6.845691     -4.796593      3.081557
  N      -6.137351     -3.657124      3.652396
  Mo     -4.231475     -4.012466      4.114422
  N      -3.669118     -5.205821      5.595761
  C      -3.755611     -6.639007      5.340113
  C      -4.761300     -6.871161      4.213520
  H      -4.115873     -7.204442      6.220120
  H      -2.771893     -7.078559      5.072745
  H      -5.779647     -6.745402      4.606066
  H      -4.670818     -7.890767      3.795250
  H      -7.624872     -4.494610      2.355541
  H      -7.369636     -5.397635      3.853795
  H      -5.542525     -5.157134      1.408024
  H      -6.263457     -6.651456      2.070120
  H      -1.920523     -5.014266      1.208635
  H      -3.571590     -4.579342      0.750793
  H      -2.620259     -6.515616      2.926453
  H      -3.651888     -6.894282      1.514227
  C      -0.844062     -2.631709      1.817964
  C      -2.320459     -2.500541      2.215009
  C      -3.158996     -1.803425      1.126730
  C      -2.836238     -0.313782      0.933591
  C      -3.795355      0.346065     -0.021073
  C      -5.100780      0.668410      0.381081
  C      -6.012015      1.232185     -0.507923
  C      -5.654080      1.500000     -1.841709
  C      -6.618652      2.103586     -2.786974
  C      -6.193062      3.009593     -3.775035
  C      -7.101841      3.578628     -4.666715
  C      -8.459167      3.255703     -4.591409
  C      -8.897453      2.357482     -3.615053
  C      -7.987991      1.788465     -2.723915
  C      -4.346670      1.178347     -2.243112
  C      -3.438727      0.611863     -1.349641
  C      -7.858650     -1.905798      3.171480
  C      -6.947237     -2.574251      4.207804
  C      -7.746796     -3.020826      5.452965
  C      -6.833225     -3.439740      6.614325
  C      -7.390083     -4.486713      7.536518
  C      -7.841038     -5.721385      7.039932
  C      -8.343828     -6.704817      7.885485
  C      -8.413942     -6.504824      9.276782
  C      -8.962138     -7.542936     10.174009
  C      -8.829926     -8.910753      9.870597
  C      -9.338139     -9.889878     10.723531
  C      -9.991592     -9.526253     11.903969
  C     -10.131756     -8.173124     12.219324
  C      -9.624948     -7.195584     11.365351
  C      -7.940393     -5.280304      9.777740
  C      -7.442333     -4.296222      8.925398
  C      -1.375528     -5.181212      6.619055
  C      -2.842878     -4.741781      6.712531
  C      -3.479172     -5.021006      8.099490
  C      -3.082512     -6.333444      8.799836
  C      -3.940192     -6.604774     10.009577
  C      -3.939071     -5.737637     11.113231
  C      -4.772758     -5.960644     12.205821
  C      -5.637425     -7.069156     12.244969
  C      -6.546673     -7.292240     13.388961
  C      -6.848041     -8.590694     13.834141
  C      -7.719217     -8.798898     14.902028
  C      -8.311692     -7.712747     15.550693
  C      -8.022036     -6.415272     15.120200
  C      -7.149263     -6.208382     14.052589
  C      -5.622492     -7.947740     11.150744
  C      -4.795750     -7.712749     10.054078
  H      -0.282444     -3.157253      2.604025
  H      -0.385666     -1.642695      1.673507
  H      -0.726464     -3.189747      0.876575
  H      -2.365825     -1.854854      3.113471
  H      -4.219129     -1.900719      1.416509
  H      -3.044271     -2.325724      0.161903
  H      -1.806831     -0.190130      0.563934
  H      -2.886866      0.186595      1.916212
  H      -5.404961      0.481478      1.414615
  H      -7.011031      1.497244     -0.156183
  H      -5.139101      3.288764     -3.827005
  H      -6.748978      4.285913     -5.419692
  H      -9.170568      3.701095     -5.288796
  H      -9.954218      2.091054     -3.551917
  H      -8.338203      1.069147     -1.981290
  H      -4.043277      1.353523     -3.277119
  H      -2.430528      0.364521     -1.692087
  H      -8.664456     -2.580744      2.844830
  H      -7.280467     -1.606423      2.285034
  H      -8.333536     -1.009502      3.597319
  H      -6.217408     -1.811228      4.545342
  H      -8.403842     -3.856753      5.164936
  H      -8.416175     -2.205017      5.770474
  H      -6.541006     -2.553401      7.198928
  H      -5.890969     -3.831378      6.164965
  H      -7.808390     -5.911833      5.964181
  H      -8.713778     -7.638546      7.457418
  H      -8.295098     -9.210771      8.967577
  H      -9.212679    -10.944503     10.470156
  H     -10.381475    -10.291687     12.576908
  H     -10.633386     -7.875172     13.141395
  H      -9.755783     -6.142303     11.617930
  H      -7.935904     -5.106473     10.855098
  H      -7.074693     -3.357525      9.347731
  H      -0.955113     -4.873743      5.650494
  H      -0.777410     -4.720975      7.420130
  H      -1.265536     -6.271357      6.708730
  H      -2.850987     -3.638417      6.604711
  H      -3.225567     -4.186927      8.774251
  H      -4.571940     -4.992962      7.974698
  H      -2.022528     -6.281308      9.099180
  H      -3.166776     -7.184325      8.108325
  H      -3.271035     -4.872719     11.118822
  H      -4.738682     -5.276925     13.056472
  H      -6.382026     -9.445970     13.341881
  H      -7.936608     -9.816909     15.230806
  H      -8.995519     -7.875951     16.385443
  H      -8.486240     -5.558854     15.613156
  H      -6.949953     -5.192289     13.706511
  H      -6.303551     -8.799678     11.136956
  H      -4.825977     -8.397590      9.202705
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009818517991
  N      -2.934628     -3.767773      2.632789
  C      -2.929077     -4.831415      1.619837
  C      -3.405814     -6.126693      2.265680
  N      -4.591236     -5.852878      3.138502
  C      -5.838126     -5.671747      2.333500
  C      -6.845173     -4.802285      3.080514
  N      -6.137924     -3.661911      3.650680
  Mo     -4.231086     -4.014777      4.111585
  N      -3.666717     -5.206835      5.593292
  C      -3.752378     -6.640231      5.338694
  C      -4.758468     -6.874073      4.212736
  H      -4.111591     -7.205061      6.219507
  H      -2.768683     -7.079778      5.071048
  H      -5.776621     -6.748948      4.606053
  H      -4.667513     -7.893885      3.795078
  H      -7.624864     -4.501360      2.354591
  H      -7.368213     -5.403555      3.853173
  H      -5.542555     -5.161793      1.406654
  H      -6.261229     -6.656924      2.069271
  H      -1.919933     -5.016775      1.205990
  H      -3.571326     -4.583270      0.748212
  H      -2.618128     -6.517969      2.924373
  H      -3.650314     -6.897824      1.513013
  C      -0.843997     -2.635019      1.813559
  C      -2.319886     -2.503322      2.212424
  C      -3.159135     -1.804702      1.125673
  C      -2.833572     -0.315881      0.931100
  C      -3.793491      0.345899     -0.021428
  C      -5.098008      0.669245      0.382892
  C      -6.009708      1.235171     -0.504312
  C      -5.653140      1.504136     -1.838268
  C      -6.618288      2.110010     -2.781488
  C      -6.193016      3.017185     -3.768609
  C      -7.102363      3.588423     -4.658316
  C      -8.459878      3.266556     -4.581893
  C      -8.897840      2.367150     -3.606461
  C      -7.987826      1.795921     -2.717296
  C      -4.346673      1.181416     -2.241805
  C      -3.438268      0.612832     -1.350163
  C      -7.859645     -1.911169      3.170157
  C      -6.948597     -2.579982      4.206656
  C      -7.748798     -3.027619      5.450971
  C      -6.835971     -3.446996      6.612717
  C      -7.393607     -4.493964      7.534639
  C      -7.844249     -5.728467      7.037536
  C      -8.346681     -6.712405      7.882765
  C      -8.416627     -6.512897      9.274040
  C      -8.963552     -7.551838     10.171097
  C      -8.829310     -8.919420      9.867659
  C      -9.336215     -9.899251     10.720558
  C      -9.990503     -9.536494     11.900815
  C     -10.132693     -8.183538     12.216177
  C      -9.627059     -7.205306     11.362309
  C      -7.943634     -5.288313      9.775592
  C      -7.446012     -4.303768      8.923576
  C      -1.374513     -5.181102      6.619406
  C      -2.842184     -4.742248      6.710985
  C      -3.479614     -5.021600      8.097471
  C      -3.082991     -6.333261      8.799488
  C      -3.940413     -6.601651     10.010149
  C      -3.937880     -5.732112     11.112049
  C      -4.771594     -5.951616     12.205290
  C      -5.637545     -7.059070     12.247059
  C      -6.546967     -7.278791     13.391572
  C      -6.847929     -8.576017     13.840633
  C      -7.719206     -8.781364     14.909030
  C      -8.312247     -7.693438     15.554272
  C      -8.022936     -6.397196     15.119865
  C      -7.149981     -6.193166     14.051823
  C      -5.623895     -7.940051     11.154808
  C      -4.797233     -7.708426     10.057247
  H      -0.282080     -3.163262      2.597605
  H      -0.385109     -1.645815      1.671855
  H      -0.727380     -3.190166      0.870333
  H      -2.363591     -1.858406      3.111522
  H      -4.218871     -1.899585      1.417659
  H      -3.047335     -2.327862      0.160954
  H      -1.804876     -0.194706      0.558657
  H      -2.880494      0.185033      1.913654
  H      -5.401112      0.481444      1.416596
  H      -7.008022      1.501061     -0.151206
  H      -5.138839      3.295418     -3.821323
  H      -6.749811      4.296587     -5.410619
  H      -9.171719      3.713707     -5.277714
  H      -9.954767      2.101531     -3.542554
  H      -8.337633      1.075668     -1.975380
  H      -4.044444      1.357420     -3.276021
  H      -2.430773      0.364614     -1.694051
  H      -8.664006     -2.586812      2.841374
  H      -7.280624     -1.609679      2.284974
  H      -8.336485     -1.016273      3.596785
  H      -6.219362     -1.816841      4.545313
  H      -8.405705     -3.863363      5.162036
  H      -8.418420     -2.212028      5.768513
  H      -6.544071     -2.560752      7.197606
  H      -5.893704     -3.839271      6.164354
  H      -7.811254     -5.918506      5.961730
  H      -8.716255     -7.646245      7.454595
  H      -8.293760     -9.218541      8.964745
  H      -9.209241    -10.953724     10.467288
  H     -10.379659    -10.302493     12.573544
  H     -10.635065     -7.886464     13.138125
  H      -9.759329     -6.152138     11.614592
  H      -7.938978     -5.115380     10.853086
  H      -7.078569     -3.365093      9.346136
  H      -0.952759     -4.873494      5.651471
  H      -0.777392     -4.721062      7.421350
  H      -1.264604     -6.271275      6.709043
  H      -2.850954     -3.638933      6.603014
  H      -3.226846     -4.186994      8.771900
  H      -4.572324     -4.994290      7.972001
  H      -2.022826     -6.281211      9.098089
  H      -3.168526     -7.185201      8.109461
  H      -3.268716     -4.868067     11.115704
  H      -4.736577     -5.265839     13.054264
  H      -6.381501     -9.432644     13.351100
  H      -7.936122     -9.798472     15.240906
  H      -8.996253     -7.854337     16.389323
  H      -8.487559     -5.539424     15.610083
  H      -6.950649     -5.177977     13.703058
  H      -6.305746     -8.791410     11.143077
  H      -4.828651     -8.395091      9.207381
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009820203227
  N      -2.935590     -3.768365      2.631638
  C      -2.931224     -4.832601      1.619315
  C      -3.407094     -6.127502      2.266651
  N      -4.591497     -5.853286      3.140628
  C      -5.839279     -5.672811      2.336976
  C      -6.845819     -4.803259      3.084687
  N      -6.138407     -3.662131      3.653015
  Mo     -4.230825     -4.014287      4.111775
  N      -3.664122     -5.205035      5.593464
  C      -3.749941     -6.638673      5.340463
  C      -4.757235     -6.873739      4.215785
  H      -4.107991     -7.202625      6.222291
  H      -2.766529     -7.078441      5.072035
  H      -5.774959     -6.748694      4.610209
  H      -4.666455     -7.893881      3.798874
  H      -7.626617     -4.503454      2.359460
  H      -7.367579     -5.404174      3.858466
  H      -5.545081     -5.163066      1.409583
  H      -6.262612     -6.658123      2.073581
  H      -1.922581     -5.018168      1.204341
  H      -3.574542     -4.585159      0.748282
  H      -2.618579     -6.518390      2.924574
  H      -3.652382     -6.899050      1.514655
  C      -0.845333     -2.637154      1.809708
  C      -2.320686     -2.504361      2.210300
  C      -3.160817     -1.805422      1.124411
  C      -2.833882     -0.317050      0.928692
  C      -3.793616      0.345236     -0.023681
  C      -5.097780      0.669622      0.380957
  C      -6.009278      1.236109     -0.506100
  C      -5.652831      1.504611     -1.840196
  C      -6.617738      2.111087     -2.783276
  C      -6.191976      3.017883     -3.770535
  C      -7.101075      3.589681     -4.660137
  C      -8.458791      3.268763     -4.583450
  C      -8.897244      2.369753     -3.607865
  C      -7.987490      1.797963     -2.718804
  C      -4.346732      1.180840     -2.244034
  C      -3.438536      0.611691     -1.352546
  C      -7.860791     -1.911848      3.173978
  C      -6.948759     -2.580431      4.209806
  C      -7.747951     -3.028251      5.454739
  C      -6.834411     -3.447874      6.615842
  C      -7.392305     -4.494700      7.537947
  C      -7.841891     -5.729598      7.040879
  C      -8.344995     -6.713304      7.885960
  C      -8.416736     -6.513114      9.277035
  C      -8.964708     -7.551843     10.173698
  C      -8.829593     -8.919504      9.871050
  C      -9.338069     -9.899118     10.723288
  C      -9.994798     -9.536039     11.902050
  C     -10.137750     -8.182986     12.216725
  C      -9.630516     -7.205013     11.363556
  C      -7.944831     -5.288090      9.778578
  C      -7.446449     -4.303815      8.926711
  C      -1.371811     -5.178545      6.619067
  C      -2.839530     -4.739757      6.710752
  C      -3.476874     -5.018799      8.097387
  C      -3.078420     -6.329167      8.800811
  C      -3.937400     -6.598918     10.010030
  C      -3.937039     -5.730027     11.112442
  C      -4.772023     -5.950838     12.204407
  C      -5.637223     -7.058937     12.244226
  C      -6.547840     -7.280293     13.387573
  C      -6.848554     -8.578108     13.835075
  C      -7.720817     -8.784895     14.902398
  C      -8.315044     -7.697850     15.548066
  C      -8.025939     -6.401080     15.115206
  C      -7.152014     -6.195595     14.048213
  C      -5.621662     -7.939128     11.151353
  C      -4.793575     -7.706241     10.055044
  H      -0.283115     -3.166257      2.592950
  H      -0.385770     -1.648257      1.668049
  H      -0.730229     -3.191928      0.866081
  H      -2.362921     -1.859113      3.109234
  H      -4.220196     -1.899098      1.418038
  H      -3.050849     -2.329127      0.159773
  H      -1.805286     -0.197278      0.555530
  H      -2.879718      0.184587      1.910928
  H      -5.400760      0.482233      1.414762
  H      -7.007317      1.502822     -0.152833
  H      -5.137601      3.295335     -3.823404
  H      -6.748198      4.297547     -5.412571
  H      -9.170437      3.716371     -5.279178
  H      -9.954353      2.104901     -3.543802
  H      -8.337623      1.078024     -1.976736
  H      -4.044666      1.356500     -3.278356
  H      -2.431294      0.362650     -1.696584
  H      -8.665060     -2.587815      2.845646
  H      -7.282406     -1.610141      2.288473
  H      -8.337714     -1.017204      3.601044
  H      -6.219593     -1.817064      4.548120
  H      -8.405014     -3.863949      5.166013
  H      -8.417355     -2.212730      5.772918
  H      -6.542049     -2.561835      7.200794
  H      -5.892610     -3.840565      6.167092
  H      -7.807693     -5.919886      5.965163
  H      -8.713881     -7.647433      7.457831
  H      -8.292097     -9.218917      8.969387
  H      -9.210535    -10.953667     10.470616
  H     -10.385303    -10.301864     12.574200
  H     -10.641950     -7.885714     13.137597
  H      -9.763498     -6.151762     11.615136
  H      -7.941913     -5.114682     10.855999
  H      -7.079952     -3.364744      9.349214
  H      -0.950348     -4.871850      5.650726
  H      -0.774385     -4.717803      7.420380
  H      -1.261977     -6.268653      6.709649
  H      -2.848401     -3.636500      6.602378
  H      -3.225634     -4.183175      8.771141
  H      -4.569611     -4.993480      7.971798
  H      -2.018884     -6.274689      9.101150
  H      -3.160961     -7.181567      8.110946
  H      -3.268467     -4.865523     11.117521
  H      -4.738645     -5.265625     13.053894
  H      -6.381079     -9.434043     13.345333
  H      -7.937504     -9.802432     15.233095
  H      -8.999929     -7.859848     16.382188
  H      -8.491474     -5.543986     15.605752
  H      -6.952740     -5.179968     13.700710
  H      -6.302998     -8.790892     11.138152
  H      -4.823270     -8.392460      9.204755
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009822223143
  N      -2.938610     -3.768364      2.629448
  C      -2.936178     -4.833226      1.617818
  C      -3.410283     -6.127767      2.267240
  N      -4.592942     -5.853385      3.143385
  C      -5.842283     -5.673589      2.342222
  C      -6.848205     -4.804900      3.091861
  N      -6.140849     -3.662445      3.657490
  Mo     -4.231751     -4.013124      4.111811
  N      -3.660363     -5.202045      5.592756
  C      -3.746334     -6.636093      5.342069
  C      -4.755875     -6.872991      4.219793
  H      -4.102121     -7.198953      6.225465
  H      -2.763313     -7.075747      5.071960
  H      -5.772901     -6.748287      4.616052
  H      -4.665191     -7.893547      3.803800
  H      -7.631248     -4.507008      2.368229
  H      -7.367221     -5.405966      3.867322
  H      -5.550247     -5.163388      1.414427
  H      -6.265862     -6.658998      2.079411
  H      -1.928392     -5.018958      1.200849
  H      -3.581434     -4.586842      0.747945
  H      -2.620419     -6.518131      2.923823
  H      -3.656794     -6.899781      1.516095
  C      -0.848335     -2.640046      1.804154
  C      -2.322914     -2.505153      2.207132
  C      -3.164070     -1.805250      1.122646
  C      -2.834314     -0.317736      0.925103
  C      -3.793093      0.345502     -0.027616
  C      -5.097031      0.671336      0.376628
  C      -6.007649      1.238711     -0.510733
  C      -5.650493      1.506764     -1.844741
  C      -6.614458      2.114054     -2.788269
  C      -6.187410      3.020460     -3.775340
  C      -7.095568      3.592935     -4.665459
  C      -8.453563      3.273101     -4.589465
  C      -8.893302      2.374550     -3.614031
  C      -7.984508      1.802095     -2.724446
  C      -4.344626      1.181622     -2.248162
  C      -3.437330      0.611502     -1.356368
  C      -7.865009     -1.913237      3.182495
  C      -6.950962     -2.581819      4.216615
  C      -7.748174     -3.031092      5.462359
  C      -6.833239     -3.451644      6.621988
  C      -7.391747     -4.498212      7.544324
  C      -7.839813     -5.733610      7.047082
  C      -8.343902     -6.717108      7.891730
  C      -8.418198     -6.516200      9.282591
  C      -8.967064     -7.555128     10.178441
  C      -8.830032     -8.922718      9.876347
  C      -9.339783     -9.902662     10.727501
  C      -9.999654     -9.539980     11.904546
  C     -10.144322     -8.186982     12.218823
  C      -9.635767     -7.208753     11.366819
  C      -7.948140     -5.290559      9.784274
  C      -7.448662     -4.306487      8.932812
  C      -1.367985     -5.175362      6.617738
  C      -2.835582     -4.736130      6.709638
  C      -3.473140     -5.014513      8.096386
  C      -3.072112     -6.322809      8.802150
  C      -3.932997     -6.594251     10.009571
  C      -3.934967     -5.726374     11.112699
  C      -4.771543     -5.948669     12.203066
  C      -5.636194     -7.057222     12.240255
  C      -6.548093     -7.280467     13.382403
  C      -6.849299     -8.578950     13.827584
  C      -7.722627     -8.787174     14.893759
  C      -8.317329     -7.700983     15.540461
  C      -8.027752     -6.403635     15.109859
  C      -7.152785     -6.196659     14.043949
  C      -5.618653     -7.936390     11.146529
  C      -4.788778     -7.701994     10.051770
  H      -0.286350     -3.171806      2.585748
  H      -0.386841     -1.651871      1.663824
  H      -0.735754     -3.193312      0.859345
  H      -2.362861     -1.859594      3.105951
  H      -4.222914     -1.896599      1.418857
  H      -3.057256     -2.329827      0.158113
  H      -1.805660     -0.200554      0.551313
  H      -2.878769      0.185162      1.906755
  H      -5.400540      0.484377      1.410340
  H      -7.005547      1.506473     -0.157857
  H      -5.132770      3.297006     -3.827574
  H      -6.741802      4.300504     -5.417754
  H      -9.164472      3.721238     -5.285604
  H      -9.950676      2.110612     -3.550591
  H      -8.335555      1.082545     -1.982433
  H      -4.042115      1.356999     -3.282396
  H      -2.430204      0.361376     -1.699961
  H      -8.668779     -2.589922      2.854454
  H      -7.287867     -1.610243      2.296652
  H      -8.342464     -1.019540      3.610934
  H      -6.222182     -1.818007      4.554738
  H      -8.405256     -3.866723      5.173502
  H      -8.417393     -2.216101      5.782272
  H      -6.539377     -2.566229      7.207096
  H      -5.892575     -3.845444      6.172277
  H      -7.803832     -5.924002      5.971449
  H      -8.711723     -7.651585      7.463464
  H      -8.290043     -9.221941      8.976119
  H      -9.210984    -10.957141     10.475192
  H     -10.391348    -10.306051     12.575730
  H     -10.650935     -7.890033     13.138460
  H      -9.770174     -6.155576     11.618009
  H      -7.947952     -5.116576     10.861604
  H      -7.083590     -3.366902      9.355406
  H      -0.946911     -4.870135      5.648788
  H      -0.769993     -4.713686      7.418085
  H      -1.258557     -6.265397      6.709711
  H      -2.844054     -3.632946      6.600868
  H      -3.224546     -4.177272      8.769142
  H      -4.565876     -4.992294      7.970345
  H      -2.013423     -6.264930      9.104771
  H      -3.150593     -7.176034      8.112754
  H      -3.266838     -4.861519     11.119489
  H      -4.739881     -5.264483     13.053440
  H      -6.381337     -9.434176     13.337093
  H      -7.939722     -9.805184     15.222714
  H      -9.003209     -7.864093     16.373555
  H      -8.493661     -5.547216     15.601223
  H      -6.953058     -5.180570     13.698121
  H      -6.299695     -8.788369     11.131552
  H      -4.816622     -8.387464      9.200823
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009823280488
  N      -2.940400     -3.768666      2.627604
  C      -2.938565     -4.833753      1.616272
  C      -3.411263     -6.128354      2.266584
  N      -4.593138     -5.854386      3.143917
  C      -5.843340     -5.675436      2.344015
  C      -6.849301     -4.807698      3.094659
  N      -6.142526     -3.664264      3.659020
  Mo     -4.232487     -4.013357      4.111011
  N      -3.658204     -5.201044      5.591596
  C      -3.743682     -6.635386      5.341959
  C      -4.754228     -6.873646      4.220936
  H      -4.098218     -7.197840      6.226093
  H      -2.760629     -7.074524      5.071170
  H      -5.770975     -6.749463      4.618053
  H      -4.663135     -7.894365      3.805394
  H      -7.633644     -4.511002      2.371941
  H      -7.366537     -5.409197      3.870963
  H      -5.552410     -5.164895      1.416069
  H      -6.266546     -6.661097      2.081471
  H      -1.931145     -5.019210      1.198285
  H      -3.584920     -4.588033      0.747036
  H      -2.620551     -6.518133      2.922479
  H      -3.658163     -6.900690      1.515901
  C      -0.849838     -2.641897      1.801090
  C      -2.324087     -2.505859      2.204990
  C      -3.165396     -1.805208      1.121115
  C      -2.833906     -0.318132      0.922954
  C      -3.792176      0.346098     -0.029611
  C      -5.095891      0.672708      0.374701
  C      -6.006079      1.241088     -0.512427
  C      -5.648703      1.509464     -1.846298
  C      -6.612216      2.117754     -2.789644
  C      -6.184535      3.024287     -3.776326
  C      -7.092260      3.597644     -4.666308
  C      -8.450449      3.278584     -4.590567
  C      -8.890819      2.379943     -3.615509
  C      -7.982456      1.806618     -2.726055
  C      -4.343042      1.183605     -2.249802
  C      -3.436179      0.612446     -1.358220
  C      -7.868313     -1.916363      3.186015
  C      -6.953140     -2.584659      4.219337
  C      -7.749443     -3.035172      5.465252
  C      -6.833820     -3.456027      6.624181
  C      -7.392428     -4.502356      7.546829
  C      -7.839913     -5.738060      7.049790
  C      -8.344285     -6.721347      7.894470
  C      -8.419484     -6.519912      9.285235
  C      -8.968482     -7.558795     10.181068
  C      -8.830391     -8.926408      9.879537
  C      -9.340332     -9.906384     10.730562
  C     -10.001469     -9.543720     11.906878
  C     -10.147133     -8.190704     12.220621
  C      -9.638334     -7.212456     11.368796
  C      -7.950141     -5.293962      9.786691
  C      -7.450320     -4.310081      8.935167
  C      -1.366052     -5.173886      6.617045
  C      -2.833672     -4.734643      6.708517
  C      -3.471768     -5.012531      8.095154
  C      -3.069941     -6.319834      8.802248
  C      -3.931565     -6.591247     10.009128
  C      -3.934563     -5.723058     11.111946
  C      -4.771791     -5.945310     12.201814
  C      -5.636048     -7.054141     12.238717
  C      -6.548301     -7.277448     13.380601
  C      -6.849123     -8.575906     13.826093
  C      -7.722637     -8.784075     14.892109
  C      -8.317905     -7.697906     15.538290
  C      -8.028790     -6.400583     15.107336
  C      -7.153610     -6.193629     14.041584
  C      -5.617580     -7.933643     11.145246
  C      -4.787066     -7.699257     10.050989
  H      -0.288262     -3.175406      2.581786
  H      -0.387062     -1.654185      1.661843
  H      -0.738445     -3.194141      0.855539
  H      -2.363046     -1.860290      3.103842
  H      -4.224041     -1.895253      1.418417
  H      -3.060169     -2.330109      0.156585
  H      -1.805242     -0.202368      0.548775
  H      -2.877427      0.185114      1.904466
  H      -5.399550      0.485550      1.408318
  H      -7.003794      1.509385     -0.159442
  H      -5.129725      3.300220     -3.828338
  H      -6.738018      4.305296     -5.418295
  H      -9.161019      3.727389     -5.286619
  H      -9.948360      2.116638     -3.552282
  H      -8.334012      1.087023     -1.984330
  H      -4.040387      1.359253     -3.283945
  H      -2.429209      0.361787     -1.701873
  H      -8.671455     -2.593762      2.857917
  H      -7.291793     -1.612374      2.300138
  H      -8.346518     -1.023379      3.615088
  H      -6.224835     -1.820372      4.557399
  H      -8.406222     -3.870982      5.176236
  H      -8.418915     -2.220728      5.786010
  H      -6.539156     -2.570787      7.209149
  H      -5.893684     -3.850326      6.174032
  H      -7.803185     -5.928781      5.974236
  H      -8.711584     -7.656075      7.466319
  H      -8.289561     -9.225670      8.979838
  H      -9.210737    -10.960862     10.478670
  H     -10.393373    -10.309806     12.577920
  H     -10.654758     -7.893715     13.139683
  H      -9.773512     -6.159293     11.619639
  H      -7.950787     -5.119545     10.863950
  H      -7.085732     -3.370257      9.357641
  H      -0.944976     -4.869219      5.647923
  H      -0.768197     -4.711558      7.417111
  H      -1.256478     -6.263840      6.709721
  H      -2.842028     -3.631526      6.599371
  H      -3.224628     -4.174482      8.767431
  H      -4.564448     -4.991619      7.968405
  H      -2.011582     -6.260644      9.105765
  H      -3.146933     -7.173654      8.113418
  H      -3.266680     -4.858010     11.118815
  H      -4.740875     -5.261035     13.052134
  H      -6.380739     -9.431092     13.335949
  H      -7.939495     -9.802055     15.221303
  H      -9.003936     -7.861004     16.371261
  H      -8.495153     -5.544196     15.598314
  H      -6.954240     -5.177603     13.695387
  H      -6.298377     -8.785815     11.130194
  H      -4.814098     -8.384953      9.200202
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009824258418
  N      -2.942821     -3.768801      2.625028
  C      -2.941638     -4.834111      1.614027
  C      -3.412430     -6.128907      2.265283
  N      -4.593367     -5.855616      3.144205
  C      -5.844729     -5.677818      2.345916
  C      -6.850808     -4.811529      3.097956
  N      -6.144991     -3.666774      3.660908
  Mo     -4.233665     -4.013570      4.109692
  N      -3.655693     -5.199597      5.589837
  C      -3.740303     -6.634384      5.341395
  C      -4.751971     -6.874547      4.221926
  H      -4.093367     -7.196317      6.226439
  H      -2.757079     -7.072702      5.070017
  H      -5.768434     -6.751233      4.620034
  H      -4.660072     -7.895398      3.806864
  H      -7.636886     -4.516263      2.376559
  H      -7.365544     -5.413809      3.875320
  H      -5.555117     -5.166755      1.417846
  H      -6.267222     -6.663871      2.083623
  H      -1.934685     -5.019148      1.194721
  H      -3.589432     -4.589171      0.745646
  H      -2.620561     -6.517792      2.920312
  H      -3.659803     -6.901712      1.515266
  C      -0.851411     -2.644166      1.797585
  C      -2.325349     -2.506620      2.202207
  C      -3.166439     -1.805060      1.118785
  C      -2.832885     -0.318507      0.919971
  C      -3.790556      0.346953     -0.032363
  C      -5.094115      0.674142      0.371968
  C      -6.003773      1.243920     -0.514771
  C      -5.646029      1.513225     -1.848332
  C      -6.608999      2.122929     -2.791319
  C      -6.180644      3.030026     -3.777193
  C      -7.087888      3.604656     -4.666833
  C      -8.446286      3.286340     -4.591567
  C      -8.887321      2.387172     -3.617308
  C      -7.979428      1.812584     -2.728192
  C      -4.340511      1.186832     -2.251901
  C      -3.434175      0.614244     -1.360676
  C      -7.873079     -1.920659      3.190798
  C      -6.956490     -2.588768      4.222994
  C      -7.751701     -3.041285      5.468898
  C      -6.835208     -3.462987      6.626778
  C      -7.394110     -4.508804      7.549872
  C      -7.840901     -5.744912      7.053150
  C      -8.345681     -6.727889      7.897896
  C      -8.422064     -6.525701      9.288526
  C      -8.970999     -7.564471     10.184556
  C      -8.831159     -8.932143      9.884049
  C      -9.340866     -9.912112     10.735235
  C     -10.003583     -9.549402     11.910652
  C     -10.150943     -8.196342     12.223355
  C      -9.642281     -7.218081     11.371424
  C      -7.953619     -5.299368      9.789638
  C      -7.453300     -4.315752      8.937992
  C      -1.363826     -5.171607      6.616058
  C      -2.831552     -4.732658      6.706968
  C      -3.470329     -5.010335      8.093384
  C      -3.067340     -6.316512      8.801850
  C      -3.929489     -6.587626     10.008397
  C      -3.933216     -5.718989     11.110797
  C      -4.771190     -5.940796     12.200212
  C      -5.635428     -7.049614     12.237001
  C      -6.548146     -7.272407     13.378563
  C      -6.849226     -8.570670     13.824448
  C      -7.722996     -8.778341     14.890318
  C      -8.318291     -7.691925     15.535974
  C      -8.029075     -6.394754     15.104578
  C      -7.153635     -6.188272     14.038960
  C      -5.616156     -7.929656     11.143952
  C      -4.784977     -7.695712     10.050222
  H      -0.290548     -3.179899      2.577281
  H      -0.386900     -1.657090      1.659780
  H      -0.741260     -3.195160      0.851157
  H      -2.363321     -1.861080      3.101111
  H      -4.224958     -1.893532      1.417024
  H      -3.062867     -2.330386      0.154310
  H      -1.804204     -0.204341      0.545373
  H      -2.875302      0.185024      1.901385
  H      -5.398053      0.486278      1.405371
  H      -7.001336      1.512568     -0.161626
  H      -5.125668      3.305392     -3.828832
  H      -6.733103      4.312720     -5.418172
  H      -9.156477      3.736106     -5.287381
  H      -9.945031      2.124467     -3.554439
  H      -8.331576      1.092614     -1.987114
  H      -4.037580      1.363196     -3.285838
  H      -2.427335      0.363236     -1.704445
  H      -8.675287     -2.598994      2.862344
  H      -7.297275     -1.615049      2.305025
  H      -8.352416     -1.028748      3.620816
  H      -6.228781     -1.823905      4.561019
  H      -8.408168     -3.877220      5.179533
  H      -8.421472     -2.227603      5.790948
  H      -6.538940     -2.578037      7.211392
  H      -5.896026     -3.858305      6.175838
  H      -7.802941     -5.936306      5.977738
  H      -8.712111     -7.663033      7.469914
  H      -8.289395     -9.231469      8.984938
  H      -9.209827    -10.966601     10.484149
  H     -10.395339    -10.315470     12.581797
  H     -10.659879     -7.899190     13.141646
  H      -9.778696     -6.164926     11.621633
  H      -7.955040     -5.124356     10.866797
  H      -7.089215     -3.375682      9.360342
  H      -0.942825     -4.867171      5.646825
  H      -0.766363     -4.708487      7.415952
  H      -1.253642     -6.261437      6.709294
  H      -2.839972     -3.629624      6.597438
  H      -3.225247     -4.171409      8.765291
  H      -4.562917     -4.991132      7.965514
  H      -2.009287     -6.255704      9.106135
  H      -3.142740     -7.171091      8.113807
  H      -3.265334     -4.853935     11.117575
  H      -4.740831     -5.256315     13.050378
  H      -6.380909     -9.426053     13.334585
  H      -7.940171     -9.796174     15.219755
  H      -9.004424     -7.854693     16.368922
  H      -8.495496     -5.538181     15.595161
  H      -6.954252     -5.172420     13.692270
  H      -6.296877     -8.781882     11.129002
  H      -4.811425     -8.381730      9.199674
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5658497-cBPJ/orca E -6402.009825191604
  N      -2.943869     -3.769165      2.623307
  C      -2.943001     -4.834629      1.612513
  C      -3.412520     -6.129600      2.264328
  N      -4.592919     -5.856793      3.144219
  C      -5.845042     -5.680004      2.346866
  C      -6.851154     -4.814453      3.099628
  N      -6.145943     -3.668873      3.661726
  Mo     -4.233911     -4.014111      4.108766
  N      -3.654041     -5.199014      5.588913
  C      -3.737812     -6.634073      5.341044
  C      -4.749948     -6.875538      4.222356
  H      -4.090070     -7.195739      6.226578
  H      -2.754380     -7.071785      5.069523
  H      -5.766273     -6.752916      4.621046
  H      -4.657393     -7.896441      3.807574
  H      -7.638245     -4.519985      2.379031
  H      -7.364384     -5.417126      3.877692
  H      -5.556349     -5.168853      1.418546
  H      -6.266940     -6.666425      2.085010
  H      -1.936333     -5.019302      1.192352
  H      -3.591703     -4.590140      0.744676
  H      -2.619831     -6.517766      2.918801
  H      -3.660158     -6.902784      1.514819
  C      -0.852004     -2.645543      1.795515
  C      -2.325843     -2.507309      2.200253
  C      -3.166629     -1.805429      1.116814
  C      -2.832345     -0.319014      0.918026
  C      -3.789831      0.347212     -0.033956
  C      -5.093263      0.674598      0.370612
  C      -6.002745      1.245377     -0.515660
  C      -5.644958      1.515535     -1.849025
  C      -6.607724      2.126362     -2.791489
  C      -6.179092      3.033971     -3.776770
  C      -7.086184      3.609670     -4.665872
  C      -8.444733      3.291943     -4.590663
  C      -8.886038      2.392265     -3.617003
  C      -7.978284      1.816606     -2.728427
  C      -4.339573      1.188911     -2.252868
  C      -3.433409      0.615333     -1.362094
  C      -7.875471     -1.923982      3.192759
  C      -6.958110     -2.591729      4.224506
  C      -7.752731     -3.045243      5.470401
  C      -6.835688     -3.467415      6.627669
  C      -7.394689     -4.512773      7.551185
  C      -7.841056     -5.749214      7.054892
  C      -8.346153     -6.731842      7.899855
  C      -8.423338     -6.528917      9.290339
  C      -8.972534     -7.567263     10.186739
  C      -8.831881     -8.935100      9.887352
  C      -9.341895     -9.914649     10.738826
  C     -10.005826     -9.551356     11.913402
  C     -10.153983     -8.198141     12.224962
  C      -9.644919     -7.220265     11.372776
  C      -7.955318     -5.302300      9.791047
  C      -7.454634     -4.319018      8.939151
  C      -1.362337     -5.170004      6.615696
  C      -2.830241     -4.731554      6.706142
  C      -3.469372     -5.009185      8.092433
  C      -3.065768     -6.314782      8.801611
  C      -3.928285     -6.585587     10.007960
  C      -3.932915     -5.716315     11.109857
  C      -4.771434     -5.937799     12.198952
  C      -5.635293     -7.046913     12.235960
  C      -6.548429     -7.269323     13.377180
  C      -6.849122     -8.567437     13.823779
  C      -7.723109     -8.774853     14.889511
  C      -8.319049     -7.688339     15.534360
  C      -8.030303     -6.391277     15.102228
  C      -7.154652     -6.185059     14.036761
  C      -5.615030     -7.927581     11.143429
  C      -4.783377     -7.693999     10.050069
  H      -0.291420     -3.181876      2.575010
  H      -0.386847     -1.658742      1.657959
  H      -0.742235     -3.196356      0.848932
  H      -2.363544     -1.861709      3.099117
  H      -4.225176     -1.893395      1.415126
  H      -3.063440     -2.330823      0.152338
  H      -1.803672     -0.205354      0.543252
  H      -2.874273      0.184367      1.899541
  H      -5.397214      0.486077      1.403890
  H      -7.000161      1.514145     -0.162193
  H      -5.124002      3.308911     -3.828390
  H      -6.731135      4.318108     -5.416733
  H      -9.154803      3.742540     -5.286062
  H      -9.943859      2.130000     -3.554152
  H      -8.330732      1.096254     -1.987864
  H      -4.036597      1.365898     -3.286686
  H      -2.426699      0.364230     -1.706172
  H      -8.677204     -2.602874      2.864288
  H      -7.300058     -1.617704      2.306970
  H      -8.355398     -1.032531      3.623068
  H      -6.230744     -1.826452      4.562336
  H      -8.409060     -3.881266      5.180949
  H      -8.422670     -2.231963      5.793110
  H      -6.538369     -2.582527      7.211861
  H      -5.897143     -3.863350      6.176101
  H      -7.802286     -5.941316      5.979620
  H      -8.712045     -7.667315      7.472125
  H      -8.289410     -9.234866      8.988812
  H      -9.210126    -10.969257     10.488622
  H     -10.397852    -10.317093     12.584765
  H     -10.663898     -7.900436     13.142535
  H      -9.781942     -6.166999     11.622182
  H      -7.957098     -5.126691     10.868107
  H      -7.090836     -3.378748      9.361297
  H      -0.941400     -4.865608      5.646411
  H      -0.765284     -4.706233      7.415518
  H      -1.251478     -6.259723      6.709324
  H      -2.838952     -3.628583      6.596225
  H      -3.225375     -4.169812      8.764151
  H      -4.561902     -4.990839      7.963861
  H      -2.007889     -6.253045      9.106336
  H      -3.140263     -7.169802      8.114050
  H      -3.265321     -4.851038     11.116486
  H      -4.741767     -5.252831     13.048754
  H      -6.380326     -9.422905     13.334517
  H      -7.940023     -9.792577     15.219460
  H      -9.005261     -7.850940     16.367275
  H      -8.497259     -5.534632     15.592174
  H      -6.955641     -5.169328     13.689486
  H      -6.295335     -8.780147     11.128688
  H      -4.809078     -8.380519      9.199898
