120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.364433622280
  N      -3.363440     -3.225774      1.899195
  C      -3.649581     -4.018722      0.720454
  C      -3.226211     -5.465824      0.934945
  N      -3.713777     -5.933829      2.221647
  C      -5.122773     -6.297195      2.159370
  C      -5.751694     -6.072371      3.531705
  N      -5.438010     -4.742306      4.007665
  Mo     -3.527277     -4.282073      3.624135
  N      -2.265727     -5.590302      4.555478
  C      -1.719286     -6.410156      3.506808
  C      -2.879275     -7.027996      2.708442
  H      -1.055012     -7.208046      3.867146
  H      -1.114765     -5.789248      2.828145
  H      -3.469416     -7.643542      3.388454
  H      -2.525537     -7.661104      1.879394
  H      -6.829274     -6.256464      3.438141
  H      -5.366085     -6.831583      4.236386
  H      -5.615559     -5.624560      1.454019
  H      -5.258282     -7.334924      1.814804
  H      -3.117015     -3.663908     -0.173057
  H      -4.727443     -3.980748      0.470645
  H      -2.134640     -5.492113      0.956717
  H      -3.575789     -6.112139      0.112413
  C      -3.823443     -1.195686      0.533771
  C      -2.892292     -1.898323      1.551414
  C      -2.861420     -0.995813      2.786880
  C      -1.449994     -1.940490      0.957220
  C      -0.461349     -2.659796      1.873272
  C       0.787748     -3.182231      1.154164
  C       0.519660     -4.402796      0.275433
  C       1.737548     -4.712047     -0.604009
  C       3.049423     -4.376577      0.117043
  C       2.886540     -4.558245      1.622172
  C       1.871113     -3.552450      2.181101
  C      -6.111361     -2.743044      5.235648
  C      -6.571836     -4.053301      4.589616
  C      -7.256123     -4.888247      5.698501
  C      -7.647482     -3.702636      3.517382
  C      -7.101925     -2.778745      2.431853
  C      -7.954789     -2.688401      1.158111
  C      -9.408398     -2.317609      1.456457
  C     -10.146260     -1.938558      0.166374
  C      -9.654792     -2.767654     -1.027989
  C      -9.161690     -4.131935     -0.558427
  C      -7.913625     -3.975558      0.318446
  C      -3.103485     -5.376946      6.834777
  C      -2.167555     -6.146585      5.887857
  C      -2.627532     -7.625837      5.971910
  C      -0.705737     -6.089407      6.427896
  C      -0.077237     -4.701012      6.324879
  C       1.448090     -4.691262      6.472635
  C       1.897224     -5.211447      7.840084
  C       3.417613     -5.169502      7.973529
  C       3.940341     -3.751587      7.765889
  C       3.504309     -3.228150      6.401217
  C       1.984494     -3.270548      6.274553
  H      -4.843653     -1.211893      0.910570
  H      -3.809191     -1.673767     -0.442362
  H      -3.516264     -0.160414      0.400316
  H      -2.586575      0.017003      2.498792
  H      -2.127049     -1.366632      3.491884
  H      -3.850788     -0.975329      3.238420
  H      -1.480938     -2.443810     -0.010499
  H      -1.115409     -0.917149      0.772670
  H      -0.991749     -3.489094      2.365170
  H      -0.130187     -1.969865      2.653053
  H       1.163555     -2.378043      0.510745
  H      -0.353394     -4.242650     -0.359084
  H       0.302780     -5.255782      0.923291
  H       1.722523     -5.770224     -0.875483
  H       1.678987     -4.137529     -1.531270
  H       3.334705     -3.341803     -0.083531
  H       3.852707     -5.015296     -0.256161
  H       2.552775     -5.579397      1.819091
  H       3.849482     -4.428417      2.120378
  H       1.391282     -3.983294      3.063046
  H       2.387357     -2.643412      2.497766
  H      -5.634926     -2.945566      6.191147
  H      -5.407486     -2.255391      4.567333
  H      -6.964238     -2.091787      5.412217
  H      -7.959622     -4.267508      6.249262
  H      -6.506506     -5.264683      6.391770
  H      -7.803189     -5.736398      5.293561
  H      -8.495743     -3.235006      4.021798
  H      -8.012925     -4.625807      3.064789
  H      -7.010561     -1.770228      2.840895
  H      -6.092733     -3.122713      2.176377
  H      -7.530922     -1.876658      0.554047
  H      -9.443281     -1.481124      2.157220
  H      -9.902879     -3.165618      1.931989
  H      -9.996710     -0.877882     -0.046970
  H     -11.217987     -2.093780      0.309771
  H     -10.460134     -2.886465     -1.755885
  H      -8.833076     -2.252768     -1.530578
  H      -9.959220     -4.621677      0.004293
  H      -8.931308     -4.766361     -1.417488
  H      -7.023408     -3.953807     -0.315872
  H      -7.827559     -4.846686      0.970188
  H      -3.377135     -5.999191      7.684791
  H      -2.626642     -4.483125      7.223871
  H      -4.001810     -5.114466      6.273891
  H      -2.055441     -8.282115      5.320741
  H      -2.505683     -7.988545      6.991249
  H      -3.680951     -7.698224      5.707006
  H      -0.709104     -6.428973      7.465152
  H      -0.096261     -6.790635      5.851517
  H      -0.497847     -4.046697      7.092426
  H      -0.340512     -4.292967      5.341354
  H       1.879229     -5.336606      5.697706
  H       1.447371     -4.595846      8.623519
  H       1.552446     -6.237350      7.980449
  H       3.711982     -5.535545      8.960281
  H       3.863714     -5.831010      7.226192
  H       5.030285     -3.740072      7.840859
  H       3.544102     -3.100292      8.548989
  H       3.859542     -2.204239      6.262232
  H       3.951272     -3.846197      5.618906
  H       1.686214     -2.898133      5.292285
  H       1.543778     -2.614113      7.029686
  N      -3.304350     -2.667054      4.994871
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.406146080432
  N      -3.342570     -3.192305      1.915909
  C      -3.631478     -3.987801      0.713493
  C      -3.219582     -5.441762      0.918263
  N      -3.721493     -5.919184      2.217139
  C      -5.149937     -6.280275      2.147991
  C      -5.779521     -6.057090      3.524257
  N      -5.454073     -4.712188      4.021582
  Mo     -3.530631     -4.241153      3.656248
  N      -2.276494     -5.572405      4.575055
  C      -1.724233     -6.408950      3.518421
  C      -2.882527     -7.029274      2.710808
  H      -1.067976     -7.214891      3.880377
  H      -1.109211     -5.791386      2.841422
  H      -3.479483     -7.646097      3.389115
  H      -2.526636     -7.664050      1.880928
  H      -6.860268     -6.231838      3.427686
  H      -5.401931     -6.825555      4.225668
  H      -5.637697     -5.599907      1.441176
  H      -5.290692     -7.316818      1.797046
  H      -3.088614     -3.630997     -0.174466
  H      -4.708066     -3.936022      0.455571
  H      -2.124708     -5.475467      0.946155
  H      -3.568085     -6.083669      0.089676
  C      -3.777446     -1.169174      0.519958
  C      -2.849501     -1.856658      1.551301
  C      -2.806542     -0.918985      2.764311
  C      -1.404789     -1.930865      0.957034
  C      -0.402735     -2.639571      1.872534
  C       0.835691     -3.183217      1.147684
  C       0.549241     -4.418141      0.290297
  C       1.758740     -4.753119     -0.599900
  C       3.086591     -4.414650      0.101564
  C       2.940586     -4.568407      1.615216
  C       1.933546     -3.544002      2.168673
  C      -6.229749     -2.725989      5.292862
  C      -6.623874     -4.042513      4.607482
  C      -7.293643     -4.923073      5.689543
  C      -7.689617     -3.707204      3.517360
  C      -7.170357     -2.745319      2.446821
  C      -8.016675     -2.673498      1.165283
  C      -9.490168     -2.363607      1.450162
  C     -10.231538     -2.001245      0.151703
  C      -9.693349     -2.799905     -1.050068
  C      -9.147570     -4.150980     -0.588731
  C      -7.914217     -3.951493      0.308231
  C      -3.095006     -5.370881      6.891276
  C      -2.176007     -6.139949      5.918031
  C      -2.644788     -7.617019      5.986459
  C      -0.707189     -6.090105      6.439520
  C      -0.071683     -4.700907      6.344500
  C       1.456963     -4.696734      6.474310
  C       1.927701     -5.237885      7.830212
  C       3.453990     -5.201114      7.944866
  C       3.980365     -3.779323      7.745448
  C       3.523850     -3.234253      6.391731
  C       1.998310     -3.273147      6.285319
  H      -4.803858     -1.165583      0.898856
  H      -3.769785     -1.670650     -0.451752
  H      -3.458014     -0.135530      0.364128
  H      -2.518001      0.085845      2.439962
  H      -2.076758     -1.271385      3.491690
  H      -3.796293     -0.869370      3.222678
  H      -1.446958     -2.454714     -0.006301
  H      -1.064582     -0.909263      0.750340
  H      -0.926352     -3.461144      2.386692
  H      -0.057585     -1.936657      2.641168
  H       1.210238     -2.389368      0.483119
  H      -0.335215     -4.262582     -0.338405
  H       0.332067     -5.262099      0.958947
  H       1.733238     -5.820054     -0.854886
  H       1.692239     -4.192638     -1.540661
  H       3.378423     -3.380920     -0.122171
  H       3.884834     -5.066695     -0.272392
  H       2.601547     -5.588640      1.835749
  H       3.913570     -4.437104      2.103392
  H       1.458548     -3.957359      3.067513
  H       2.460243     -2.628682      2.466098
  H      -5.761135     -2.927642      6.258694
  H      -5.531015     -2.180179      4.660002
  H      -7.121272     -2.115643      5.465126
  H      -8.029301     -4.333559      6.242986
  H      -6.538172     -5.288439      6.391824
  H      -7.808778     -5.787053      5.259122
  H      -8.563559     -3.277558      4.020362
  H      -8.017901     -4.641009      3.044038
  H      -7.120172     -1.735272      2.871850
  H      -6.143842     -3.043854      2.192842
  H      -7.618466     -1.835264      0.572837
  H      -9.567384     -1.534222      2.163799
  H      -9.957527     -3.240073      1.914370
  H     -10.123533     -0.928336     -0.049385
  H     -11.302368     -2.201387      0.281659
  H     -10.487848     -2.942999     -1.791960
  H      -8.884781     -2.243653     -1.541194
  H      -9.933575     -4.682881     -0.037855
  H      -8.881593     -4.769661     -1.454566
  H      -7.014350     -3.886535     -0.317697
  H      -7.797857     -4.829749      0.954897
  H      -3.356800     -6.005393      7.743472
  H      -2.608054     -4.476337      7.282222
  H      -4.008244     -5.091065      6.359236
  H      -2.079867     -8.273757      5.318563
  H      -2.513616     -7.991742      7.005422
  H      -3.707278     -7.682958      5.730019
  H      -0.700723     -6.443056      7.477193
  H      -0.104681     -6.793303      5.846967
  H      -0.483490     -4.050075      7.126297
  H      -0.345392     -4.276773      5.367971
  H       1.877017     -5.336852      5.681608
  H       1.487404     -4.627887      8.631459
  H       1.579101     -6.268962      7.964258
  H       3.763105     -5.582973      8.926476
  H       3.889946     -5.858332      7.179956
  H       5.076135     -3.770904      7.806325
  H       3.595930     -3.133491      8.546528
  H       3.881915     -2.205244      6.259297
  H       3.960132     -3.845476      5.589949
  H       1.684283     -2.884649      5.309019
  H       1.566528     -2.622542      7.058385
  N      -3.303049     -2.720117      4.970702
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.445704261200
  N      -3.341895     -3.198199      1.919422
  C      -3.628748     -3.991831      0.705223
  C      -3.217182     -5.444535      0.900395
  N      -3.723818     -5.931270      2.201405
  C      -5.158698     -6.292418      2.134164
  C      -5.781414     -6.071611      3.512944
  N      -5.455212     -4.720527      4.020832
  Mo     -3.538000     -4.239277      3.660095
  N      -2.284664     -5.568656      4.564184
  C      -1.726942     -6.411924      3.505176
  C      -2.877788     -7.042191      2.697785
  H      -1.070490     -7.217980      3.868732
  H      -1.110555     -5.793411      2.828014
  H      -3.474679     -7.662680      3.376645
  H      -2.518195     -7.676783      1.867580
  H      -6.863393     -6.243372      3.419304
  H      -5.403157     -6.842737      4.211694
  H      -5.647313     -5.608894      1.427227
  H      -5.300631     -7.328760      1.780543
  H      -3.081137     -3.629077     -0.177741
  H      -4.704350     -3.934363      0.443758
  H      -2.119894     -5.478630      0.932801
  H      -3.562183     -6.084223      0.067575
  C      -3.759440     -1.157654      0.535862
  C      -2.838450     -1.852160      1.568220
  C      -2.799462     -0.921514      2.788834
  C      -1.390262     -1.934402      0.983671
  C      -0.387640     -2.654196      1.892870
  C       0.849015     -3.198185      1.163646
  C       0.556397     -4.425117      0.293363
  C       1.767514     -4.760719     -0.600823
  C       3.101003     -4.435630      0.105297
  C       2.953681     -4.600981      1.620364
  C       1.948099     -3.574271      2.182156
  C      -6.240176     -2.734613      5.312986
  C      -6.631382     -4.047968      4.616640
  C      -7.295103     -4.938892      5.692909
  C      -7.692583     -3.708307      3.523886
  C      -7.178616     -2.736766      2.455809
  C      -8.026177     -2.663259      1.173911
  C      -9.504430     -2.362652      1.455489
  C     -10.246664     -2.000233      0.153358
  C      -9.699683     -2.793064     -1.053564
  C      -9.144405     -4.144700     -0.596064
  C      -7.913302     -3.938963      0.308511
  C      -3.101853     -5.352918      6.890139
  C      -2.185912     -6.131293      5.917679
  C      -2.656669     -7.606180      5.986586
  C      -0.716545     -6.076343      6.434895
  C      -0.079691     -4.685744      6.335949
  C       1.449942     -4.679142      6.463651
  C       1.928973     -5.220605      7.819398
  C       3.458515     -5.181127      7.930862
  C       3.984022     -3.756659      7.727109
  C       3.520176     -3.210402      6.373175
  C       1.991477     -3.253469      6.271242
  H      -4.793059     -1.151107      0.908878
  H      -3.749111     -1.654584     -0.443122
  H      -3.433585     -0.120945      0.388028
  H      -2.502718      0.085845      2.465385
  H      -2.077747     -1.274780      3.530461
  H      -3.792359     -0.865863      3.248099
  H      -1.431760     -2.453322      0.012702
  H      -1.046069     -0.909228      0.784734
  H      -0.911038     -3.481399      2.401421
  H      -0.039691     -1.958357      2.671662
  H       1.228923     -2.398175      0.503717
  H      -0.330721     -4.259325     -0.335397
  H       0.332607     -5.276173      0.957552
  H       1.736431     -5.828374     -0.866486
  H       1.703575     -4.190779     -1.539989
  H       3.400003     -3.398333     -0.110997
  H       3.898570     -5.089601     -0.275927
  H       2.608432     -5.624793      1.833575
  H       3.929317     -4.479656      2.113021
  H       1.468061     -3.993365      3.079902
  H       2.479962     -2.661141      2.489740
  H      -5.767789     -2.939502      6.281032
  H      -5.539604     -2.169499      4.693010
  H      -7.140436     -2.130322      5.488688
  H      -8.034370     -4.352685      6.252905
  H      -6.534637     -5.306876      6.395060
  H      -7.810839     -5.806145      5.258353
  H      -8.570545     -3.284289      4.031267
  H      -8.019100     -4.644231      3.043976
  H      -7.131824     -1.725680      2.888061
  H      -6.148379     -3.026917      2.196878
  H      -7.631028     -1.817656      0.584495
  H      -9.589468     -1.534884      2.175732
  H      -9.969457     -3.246739      1.917322
  H     -10.145457     -0.922402     -0.043352
  H     -11.320025     -2.207645      0.279573
  H     -10.492935     -2.937717     -1.801078
  H      -8.891234     -2.227255     -1.542433
  H      -9.930405     -4.687427     -0.047972
  H      -8.871519     -4.760571     -1.465675
  H      -7.008637     -3.864737     -0.315662
  H      -7.791106     -4.822049      0.954068
  H      -3.360767     -5.986532      7.749099
  H      -2.614151     -4.451053      7.274865
  H      -4.022064     -5.068277      6.367993
  H      -2.090830     -8.268615      5.317560
  H      -2.524221     -7.978165      7.010228
  H      -3.723635     -7.674240      5.729974
  H      -0.709092     -6.428312      7.476610
  H      -0.112916     -6.785423      5.842406
  H      -0.493041     -4.030940      7.118519
  H      -0.355181     -4.260180      5.358556
  H       1.869579     -5.321894      5.667284
  H       1.487811     -4.608346      8.624408
  H       1.580045     -6.255183      7.956681
  H       3.772786     -5.563869      8.914312
  H       3.894675     -5.841219      7.162791
  H       5.083397     -3.745872      7.785480
  H       3.600374     -3.108411      8.532217
  H       3.877646     -2.177865      6.238001
  H       3.956220     -3.822573      5.566028
  H       1.671330     -2.863599      5.293780
  H       1.558204     -2.601449      7.048043
  N      -3.324770     -2.831281      4.885537
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.471935117149
  N      -3.340407     -3.198579      1.926253
  C      -3.623453     -3.988490      0.704441
  C      -3.214326     -5.442281      0.889334
  N      -3.725188     -5.937515      2.186699
  C      -5.161699     -6.296212      2.120641
  C      -5.781167     -6.076615      3.500864
  N      -5.457046     -4.724244      4.019497
  Mo     -3.546817     -4.227924      3.668883
  N      -2.293005     -5.559823      4.554457
  C      -1.731331     -6.408431      3.495900
  C      -2.875009     -7.046241      2.685847
  H      -1.076076     -7.214340      3.862788
  H      -1.112826     -5.790400      2.820121
  H      -3.472678     -7.669194      3.362994
  H      -2.510896     -7.680044      1.856232
  H      -6.864024     -6.244235      3.408763
  H      -5.404175     -6.849759      4.197508
  H      -5.648860     -5.610410      1.413725
  H      -5.305050     -7.331997      1.764805
  H      -3.069891     -3.618584     -0.172001
  H      -4.697215     -3.924042      0.438644
  H      -2.116542     -5.478241      0.927579
  H      -3.555367     -6.078002      0.051395
  C      -3.739803     -1.149797      0.550801
  C      -2.827615     -1.848034      1.586131
  C      -2.792290     -0.922694      2.810216
  C      -1.378604     -1.939471      1.010101
  C      -0.379463     -2.667665      1.916070
  C       0.854850     -3.214727      1.185385
  C       0.556433     -4.433878      0.305096
  C       1.768278     -4.772593     -0.588962
  C       3.104269     -4.461322      0.122016
  C       2.953292     -4.634354      1.636632
  C       1.951446     -3.604565      2.202695
  C      -6.249569     -2.745035      5.328570
  C      -6.636630     -4.053263      4.621576
  C      -7.295675     -4.955408      5.689086
  C      -7.693362     -3.711991      3.527538
  C      -7.184974     -2.731415      2.464419
  C      -8.032258     -2.657071      1.182419
  C      -9.513928     -2.367021      1.459768
  C     -10.255487     -2.005432      0.155614
  C      -9.699514     -2.790467     -1.054277
  C      -9.134509     -4.140403     -0.601198
  C      -7.907859     -3.928596      0.309887
  C      -3.102751     -5.335242      6.887831
  C      -2.193185     -6.118898      5.914185
  C      -2.664513     -7.591140      5.981200
  C      -0.722702     -6.061070      6.424598
  C      -0.085934     -4.670314      6.324861
  C       1.443712     -4.661428      6.447564
  C       1.932414     -5.207341      7.798873
  C       3.463170     -5.165297      7.904173
  C       3.986951     -3.739333      7.700245
  C       3.513962     -3.187958      6.350619
  C       1.984188     -3.234488      6.255684
  H      -4.777294     -1.138675      0.916757
  H      -3.726336     -1.644434     -0.430684
  H      -3.408617     -0.112832      0.406978
  H      -2.487848      0.083763      2.487011
  H      -2.080162     -1.275927      3.562906
  H      -3.786483     -0.860017      3.268779
  H      -1.419555     -2.454251      0.035374
  H      -1.029635     -0.913732      0.815647
  H      -0.904391     -3.497318      2.420265
  H      -0.029766     -1.978803      2.701985
  H       1.241344     -2.412239      0.530245
  H      -0.329801     -4.258824     -0.324105
  H       0.324507     -5.288339      0.964286
  H       1.730828     -5.839026     -0.862471
  H       1.709423     -4.196407     -1.525753
  H       3.411308     -3.423867     -0.088112
  H       3.899186     -5.117630     -0.263198
  H       2.601058     -5.658310      1.843648
  H       3.928826     -4.523363      2.133837
  H       1.465828     -4.026112      3.097584
  H       2.487887     -2.695769      2.518727
  H      -5.774451     -2.953315      6.296149
  H      -5.549789     -2.162764      4.721690
  H      -7.155917     -2.148765      5.507975
  H      -8.038760     -4.376144      6.253993
  H      -6.533394     -5.325087      6.390159
  H      -7.808706     -5.823189      5.249281
  H      -8.575233     -3.295778      4.037178
  H      -8.016022     -4.647945      3.042277
  H      -7.143000     -1.721506      2.902979
  H      -6.151975     -3.011946      2.202442
  H      -7.641163     -1.805466      0.597214
  H      -9.607694     -1.542902      2.184746
  H      -9.975026     -3.256698      1.917928
  H     -10.162025     -0.925067     -0.036386
  H     -11.328843     -2.220386      0.277431
  H     -10.489627     -2.936670     -1.806064
  H      -8.893461     -2.215814     -1.539344
  H      -9.918421     -4.693080     -0.057648
  H      -8.854510     -4.751880     -1.472688
  H      -7.000292     -3.844838     -0.310612
  H      -7.779939     -4.814348      0.952473
  H      -3.355627     -5.967781      7.750935
  H      -2.614662     -4.429171      7.265515
  H      -4.029453     -5.046916      6.377727
  H      -2.100014     -8.254654      5.310097
  H      -2.529281     -7.963368      7.005798
  H      -3.733197     -7.660875      5.726910
  H      -0.711538     -6.414256      7.467238
  H      -0.120564     -6.772431      5.830787
  H      -0.498670     -4.015442      7.109444
  H      -0.365233     -4.240962      5.349654
  H       1.860778     -5.302522      5.646549
  H       1.492874     -4.597427      8.608552
  H       1.584302     -6.243341      7.936129
  H       3.783638     -5.551473      8.885282
  H       3.897045     -5.823991      7.131776
  H       5.087498     -3.726518      7.753945
  H       3.606757     -3.092967      8.510305
  H       3.869879     -2.153844      6.215880
  H       3.947090     -3.796710      5.537453
  H       1.656972     -2.840631      5.281148
  H       1.551907     -2.585108      7.037207
  N      -3.351197     -2.934057      4.803357
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.479953574183
  N      -3.335067     -3.209693      1.955166
  C      -3.605183     -3.987390      0.726061
  C      -3.201608     -5.443877      0.891538
  N      -3.727293     -5.958469      2.170268
  C      -5.161432     -6.304246      2.092997
  C      -5.791550     -6.091747      3.467180
  N      -5.478550     -4.747961      4.008964
  Mo     -3.573277     -4.224464      3.697459
  N      -2.320274     -5.568246      4.557272
  C      -1.754089     -6.423328      3.504862
  C      -2.882067     -7.062799      2.680618
  H      -1.104641     -7.228421      3.883211
  H      -1.125258     -5.810382      2.834761
  H      -3.488793     -7.688655      3.347380
  H      -2.505201     -7.693856      1.853794
  H      -6.874419     -6.250317      3.364146
  H      -5.427549     -6.872091      4.161756
  H      -5.636732     -5.611970      1.383949
  H      -5.307607     -7.337507      1.729409
  H      -3.038247     -3.602193     -0.134853
  H      -4.674387     -3.912198      0.447390
  H      -2.104552     -5.486352      0.944760
  H      -3.532860     -6.065919      0.038875
  C      -3.704661     -1.143492      0.606435
  C      -2.808891     -1.856350      1.643863
  C      -2.782524     -0.955620      2.884866
  C      -1.358243     -1.959073      1.080703
  C      -0.371426     -2.710969      1.978929
  C       0.863498     -3.255928      1.248316
  C       0.560302     -4.442791      0.326407
  C       1.780090     -4.777184     -0.558588
  C       3.112125     -4.508898      0.177704
  C       2.939465     -4.717484      1.685223
  C       1.943359     -3.690088      2.265777
  C      -6.269406     -2.792538      5.347202
  C      -6.659596     -4.084512      4.615811
  C      -7.320426     -5.010109      5.659928
  C      -7.704465     -3.731588      3.517168
  C      -7.196910     -2.731302      2.472995
  C      -8.037453     -2.641415      1.187951
  C      -9.522870     -2.360710      1.453089
  C     -10.254913     -1.987248      0.146613
  C      -9.684667     -2.751123     -1.070751
  C      -9.111335     -4.102936     -0.635188
  C      -7.897118     -3.897038      0.293764
  C      -3.096326     -5.293727      6.895577
  C      -2.204753     -6.101308      5.928100
  C      -2.672705     -7.570623      6.017988
  C      -0.726181     -6.029371      6.410116
  C      -0.098344     -4.636832      6.292598
  C       1.432134     -4.614357      6.389287
  C       1.955883     -5.163316      7.725927
  C       3.487805     -5.108221      7.802157
  C       4.000373     -3.679845      7.586606
  C       3.491743     -3.124509      6.251574
  C       1.961218     -3.184733      6.186910
  H      -4.746340     -1.125885      0.960451
  H      -3.684873     -1.627357     -0.380151
  H      -3.364721     -0.107007      0.475601
  H      -2.463447      0.052415      2.581618
  H      -2.089781     -1.325156      3.648364
  H      -3.780606     -0.888607      3.336144
  H      -1.396333     -2.454377      0.095750
  H      -0.998271     -0.933384      0.902997
  H      -0.903568     -3.549168      2.461845
  H      -0.025076     -2.046233      2.787406
  H       1.270178     -2.441285      0.620169
  H      -0.315175     -4.237747     -0.308771
  H       0.302886     -5.311535      0.957382
  H       1.729231     -5.834466     -0.864032
  H       1.743430     -4.175900     -1.480798
  H       3.439704     -3.471662     -0.001710
  H       3.902485     -5.165177     -0.217084
  H       2.570084     -5.741495      1.861179
  H       3.908616     -4.637381      2.200699
  H       1.439404     -4.128888      3.142342
  H       2.485672     -2.797947      2.617886
  H      -5.785625     -3.017685      6.307331
  H      -5.573201     -2.187591      4.757608
  H      -7.177827     -2.204971      5.543788
  H      -8.070627     -4.445671      6.231608
  H      -6.561455     -5.387925      6.360420
  H      -7.827637     -5.872260      5.202889
  H      -8.593506     -3.329846      4.027376
  H      -8.023123     -4.661172      3.017248
  H      -7.159154     -1.728162      2.928217
  H      -6.160174     -2.998485      2.209862
  H      -7.645509     -1.779056      0.618738
  H      -9.629889     -1.548942      2.190362
  H      -9.984151     -3.257963      1.896917
  H     -10.168443     -0.903372     -0.029122
  H     -11.328516     -2.208543      0.255397
  H     -10.466231     -2.888621     -1.833190
  H      -8.879683     -2.162593     -1.541281
  H      -9.895844     -4.672215     -0.109297
  H      -8.819051     -4.700589     -1.512282
  H      -6.981909     -3.798132     -0.313293
  H      -7.767893     -4.792697      0.922250
  H      -3.322393     -5.900927      7.784034
  H      -2.610905     -4.368737      7.229021
  H      -4.040104     -5.024041      6.405843
  H      -2.115712     -8.242091      5.348797
  H      -2.522749     -7.929786      7.045879
  H      -3.744551     -7.647707      5.779398
  H      -0.694541     -6.376666      7.454942
  H      -0.130422     -6.745709      5.815506
  H      -0.503871     -3.979114      7.079317
  H      -0.398980     -4.208296      5.323255
  H       1.837950     -5.251230      5.578438
  H       1.526605     -4.559964      8.546649
  H       1.616060     -6.201273      7.869868
  H       3.832519     -5.496035      8.774391
  H       3.910734     -5.764017      7.020748
  H       5.101722     -3.658812      7.617929
  H       3.636160     -3.037046      8.407318
  H       3.838058     -2.087896      6.110680
  H       3.911949     -3.725358      5.425386
  H       1.607383     -2.787898      5.222720
  H       1.538231     -2.540229      6.978225
  N      -3.400688     -2.998574      4.788151
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.485931493026
  N      -3.326189     -3.224179      1.995778
  C      -3.583629     -3.984532      0.759686
  C      -3.187978     -5.443717      0.904872
  N      -3.733755     -5.979678      2.160079
  C      -5.165026     -6.308174      2.063796
  C      -5.812626     -6.108836      3.428328
  N      -5.510968     -4.778198      3.994455
  Mo     -3.606072     -4.235357      3.730348
  N      -2.357800     -5.595112      4.566966
  C      -1.788490     -6.453310      3.521731
  C      -2.902170     -7.084588      2.680632
  H      -1.146746     -7.258724      3.911779
  H      -1.145947     -5.846434      2.859397
  H      -3.522377     -7.712899      3.332983
  H      -2.512929     -7.711663      1.856122
  H      -6.894879     -6.257786      3.307387
  H      -5.466362     -6.899999      4.119442
  H      -5.624497     -5.606127      1.353983
  H      -5.315235     -7.336926      1.687735
  H      -3.002822     -3.584677     -0.085052
  H      -4.647995     -3.898341      0.466764
  H      -2.092337     -5.495460      0.974029
  H      -3.509103     -6.047422      0.034760
  C      -3.664163     -1.140253      0.674741
  C      -2.784897     -1.869985      1.713219
  C      -2.762092     -0.989351      2.966466
  C      -1.332365     -1.985988      1.161644
  C      -0.364215     -2.763610      2.056592
  C       0.876921     -3.307241      1.336427
  C       0.577192     -4.456482      0.367103
  C       1.812595     -4.786932     -0.496427
  C       3.131483     -4.567207      0.277716
  C       2.921181     -4.815052      1.773754
  C       1.927141     -3.791139      2.362256
  C      -6.307105     -2.852262      5.366096
  C      -6.694639     -4.125597      4.605453
  C      -7.361155     -5.077063      5.621404
  C      -7.725846     -3.756094      3.501577
  C      -7.213974     -2.732027      2.484366
  C      -8.041444     -2.620072      1.193273
  C      -9.530773     -2.348155      1.441649
  C     -10.247389     -1.956374      0.132453
  C      -9.658467     -2.693183     -1.092329
  C      -9.079517     -4.048545     -0.678198
  C      -7.882126     -3.855042      0.273970
  C      -3.084142     -5.265135      6.911500
  C      -2.212789     -6.093876      5.947606
  C      -2.669816     -7.562187      6.071783
  C      -0.722703     -5.999938      6.387803
  C      -0.115472     -4.601452      6.247291
  C       1.415569     -4.555628      6.299804
  C       1.992052     -5.108485      7.612083
  C       3.523926     -5.030723      7.640720
  C       4.013020     -3.596471      7.412577
  C       3.449623     -3.036405      6.102126
  C       1.919839     -3.119528      6.086388
  H      -4.708147     -1.112220      1.020120
  H      -3.641532     -1.615374     -0.315403
  H      -3.312513     -0.106261      0.554327
  H      -2.425250      0.017781      2.680928
  H      -2.088081     -1.377667      3.736999
  H      -3.763369     -0.913890      3.409161
  H      -1.366855     -2.460891      0.167147
  H      -0.957809     -0.962384      1.001193
  H      -0.908823     -3.608849      2.513014
  H      -0.027220     -2.124429      2.889182
  H       1.311947     -2.480684      0.743686
  H      -0.278743     -4.217197     -0.281842
  H       0.285473     -5.339507      0.962433
  H       1.749781     -5.832427     -0.837462
  H       1.809354     -4.158700     -1.401068
  H       3.482605     -3.531934      0.135954
  H       3.919858     -5.223551     -0.120336
  H       2.532100     -5.837580      1.911510
  H       3.877823     -4.769393      2.315683
  H       1.396159     -4.248779      3.212877
  H       2.472099     -2.919661      2.758793
  H      -5.811869     -3.097489      6.315301
  H      -5.620018     -2.222681      4.791940
  H      -7.218788     -2.278432      5.585536
  H      -8.121065     -4.529908      6.197242
  H      -6.608329     -5.463953      6.323107
  H      -7.859171     -5.931850      5.142261
  H      -8.623934     -3.371119      4.009571
  H      -8.038394     -4.676286      2.981712
  H      -7.181964     -1.738480      2.960441
  H      -6.172847     -2.986167      2.224711
  H      -7.645493     -1.745530      0.645852
  H      -9.653057     -1.551934      2.193066
  H      -9.994643     -3.253682      1.865518
  H     -10.166691     -0.868973     -0.022042
  H     -11.321288     -2.183438      0.223045
  H     -10.428339     -2.817850     -1.868455
  H      -8.852835     -2.089614     -1.541994
  H      -9.866954     -4.635600     -0.176905
  H      -8.771453     -4.627865     -1.561881
  H      -6.956958     -3.739770     -0.314390
  H      -7.755482     -4.763120      0.884543
  H      -3.263290     -5.838540      7.832331
  H      -2.610426     -4.314820      7.183431
  H      -4.052181     -5.033334      6.450350
  H      -2.122519     -8.241434      5.403407
  H      -2.496159     -7.903434      7.102210
  H      -3.745501     -7.650484      5.857236
  H      -0.657730     -6.341870      7.433080
  H      -0.134213     -6.715951      5.786243
  H      -0.508653     -3.944369      7.040904
  H      -0.451195     -4.175417      5.288428
  H       1.804483     -5.182237      5.472540
  H       1.579815     -4.518122      8.450919
  H       1.669454     -6.150733      7.762079
  H       3.906468     -5.420318      8.597617
  H       3.930341     -5.678491      6.843962
  H       5.114118     -3.560922      7.407301
  H       3.672396     -2.962212      8.249916
  H       3.777489     -1.994888      5.955606
  H       3.850003     -3.623194      5.256210
  H       1.525414     -2.719227      5.139516
  H       1.512814     -2.485293      6.894402
  N      -3.449081     -3.011211      4.845699
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.490777000268
  N      -3.318053     -3.240679      2.030452
  C      -3.575113     -3.992099      0.795751
  C      -3.193501     -5.454790      0.927052
  N      -3.753585     -6.003194      2.162313
  C      -5.183337     -6.308043      2.064626
  C      -5.839403     -6.107287      3.421962
  N      -5.544092     -4.785774      3.997316
  Mo     -3.641089     -4.224383      3.770255
  N      -2.399113     -5.603744      4.574215
  C      -1.830334     -6.473660      3.544648
  C      -2.935465     -7.101759      2.699331
  H      -1.200580     -7.277288      3.956227
  H      -1.170273     -5.883500      2.883643
  H      -3.568249     -7.724869      3.346128
  H      -2.537536     -7.735292      1.883356
  H      -6.922158     -6.245511      3.289942
  H      -5.509685     -6.904531      4.114841
  H      -5.630561     -5.602151      1.350994
  H      -5.348082     -7.335464      1.687616
  H      -2.985023     -3.586449     -0.039876
  H      -4.636174     -3.892766      0.494221
  H      -2.099389     -5.519781      1.004175
  H      -3.511134     -6.041526      0.042944
  C      -3.642726     -1.156350      0.713897
  C      -2.763638     -1.885588      1.751746
  C      -2.730150     -0.999678      2.996532
  C      -1.315923     -2.010571      1.189461
  C      -0.331744     -2.776289      2.073082
  C       0.906484     -3.307687      1.339304
  C       0.610517     -4.458124      0.370291
  C       1.840413     -4.778586     -0.502317
  C       3.164392     -4.545408      0.256360
  C       2.973661     -4.789806      1.754330
  C       1.974012     -3.778746      2.351229
  C      -6.357356     -2.870749      5.381554
  C      -6.732221     -4.136103      4.609429
  C      -7.401806     -5.098976      5.611806
  C      -7.752003     -3.763548      3.498259
  C      -7.235527     -2.730902      2.494726
  C      -8.049343     -2.616316      1.196632
  C      -9.541937     -2.350075      1.424263
  C     -10.242291     -1.960595      0.106914
  C      -9.633925     -2.689607     -1.111858
  C      -9.050639     -4.041465     -0.696399
  C      -7.870684     -3.845658      0.274684
  C      -3.084631     -5.242827      6.929965
  C      -2.230036     -6.077062      5.964116
  C      -2.688039     -7.541517      6.098781
  C      -0.732982     -5.979073      6.381913
  C      -0.123209     -4.583408      6.240657
  C       1.406348     -4.541447      6.276893
  C       2.000027     -5.111527      7.572751
  C       3.530631     -5.037689      7.582024
  C       4.023503     -3.605747      7.355244
  C       3.440794     -3.029168      6.061584
  C       1.912635     -3.107564      6.066423
  H      -4.684079     -1.116090      1.064656
  H      -3.629045     -1.636654     -0.272987
  H      -3.285249     -0.125324      0.583631
  H      -2.384096      0.001302      2.701206
  H      -2.062004     -1.386485      3.771994
  H      -3.727497     -0.909802      3.444293
  H      -1.359787     -2.484226      0.195742
  H      -0.944891     -0.987054      1.017642
  H      -0.859075     -3.627922      2.537488
  H       0.005195     -2.136987      2.905438
  H       1.328833     -2.476673      0.743236
  H      -0.253461     -4.230504     -0.271122
  H       0.329249     -5.343544      0.967754
  H       1.783691     -5.824329     -0.842990
  H       1.822335     -4.153600     -1.408915
  H       3.503981     -3.507446      0.106845
  H       3.955973     -5.191834     -0.150729
  H       2.599444     -5.816767      1.901358
  H       3.934212     -4.733821      2.287912
  H       1.459950     -4.239226      3.210160
  H       2.510629     -2.900524      2.742580
  H      -5.851291     -3.118727      6.323829
  H      -5.683640     -2.219188      4.817247
  H      -7.277117     -2.314990      5.613875
  H      -8.171013     -4.562466      6.185438
  H      -6.653663     -5.484514      6.318743
  H      -7.890562     -5.952977      5.123438
  H      -8.659121     -3.387840      3.998386
  H      -8.059950     -4.680790      2.971427
  H      -7.208278     -1.740388      2.976898
  H      -6.190443     -2.976473      2.241972
  H      -7.649451     -1.738724      0.656898
  H      -9.679943     -1.557940      2.176839
  H     -10.008447     -3.257071      1.842536
  H     -10.167509     -0.872399     -0.043943
  H     -11.316287     -2.191644      0.182512
  H     -10.391451     -2.813239     -1.899832
  H      -8.827448     -2.078535     -1.549635
  H      -9.841207     -4.637165     -0.210387
  H      -8.727031     -4.617544     -1.576295
  H      -6.935489     -3.724508     -0.295932
  H      -7.746743     -4.755318      0.883329
  H      -3.222245     -5.798332      7.868879
  H      -2.626361     -4.275203      7.159866
  H      -4.072330     -5.038951      6.498371
  H      -2.149325     -8.222796      5.426858
  H      -2.504849     -7.882316      7.127926
  H      -3.765435     -7.628130      5.894950
  H      -0.651434     -6.324971      7.425197
  H      -0.152849     -6.697580      5.776451
  H      -0.506560     -3.926804      7.039582
  H      -0.468620     -4.145383      5.290419
  H       1.782806     -5.161710      5.438698
  H       1.599836     -4.529964      8.423865
  H       1.673733     -6.152568      7.719204
  H       3.926613     -5.437961      8.528457
  H       3.924063     -5.682313      6.775923
  H       5.124067     -3.574203      7.334260
  H       3.702008     -2.976161      8.203798
  H       3.771813     -1.988635      5.918021
  H       3.825891     -3.607255      5.202518
  H       1.502115     -2.696718      5.131156
  H       1.517499     -2.477964      6.884473
  N      -3.488688     -2.995195      4.899538
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.494030183295
  N      -3.298355     -3.260256      2.072270
  C      -3.545895     -3.996078      0.827233
  C      -3.171403     -5.462414      0.939763
  N      -3.749986     -6.034068      2.152571
  C      -5.179252     -6.326460      2.043083
  C      -5.853349     -6.135241      3.392784
  N      -5.571081     -4.820270      3.985234
  Mo     -3.670873     -4.231575      3.806174
  N      -2.430883     -5.623901      4.580447
  C      -1.848742     -6.497563      3.563380
  C      -2.939368     -7.126998      2.703461
  H      -1.226607     -7.295904      3.994822
  H      -1.172703     -5.914790      2.910490
  H      -3.581926     -7.752798      3.338336
  H      -2.524231     -7.761186      1.895618
  H      -6.934467     -6.271856      3.243037
  H      -5.536835     -6.940301      4.083674
  H      -5.616268     -5.615549      1.328060
  H      -5.351589     -7.350920      1.658154
  H      -2.945594     -3.580249      0.003951
  H      -4.602835     -3.888677      0.513048
  H      -2.078321     -5.533234      1.028944
  H      -3.476652     -6.027715      0.036370
  C      -3.602718     -1.148442      0.786394
  C      -2.731233     -1.901751      1.814934
  C      -2.687865     -1.035138      3.070472
  C      -1.286109     -2.037206      1.254021
  C      -0.315608     -2.825659      2.129983
  C       0.921405     -3.355148      1.394964
  C       0.618081     -4.481246      0.400410
  C       1.849686     -4.801009     -0.468781
  C       3.171466     -4.598161      0.301342
  C       2.969875     -4.866681      1.793062
  C       1.977387     -3.857582      2.403242
  C      -6.414448     -2.934336      5.400464
  C      -6.770744     -4.184874      4.599912
  C      -7.445214     -5.171176      5.575828
  C      -7.778400     -3.792601      3.484023
  C      -7.255487     -2.733543      2.512837
  C      -8.052139     -2.590535      1.207431
  C      -9.548435     -2.335285      1.418615
  C     -10.230920     -1.918997      0.100725
  C      -9.600829     -2.614532     -1.125960
  C      -9.015534     -3.972432     -0.736043
  C      -7.853429     -3.795691      0.258658
  C      -3.080281     -5.228248      6.946902
  C      -2.234781     -6.067622      5.982029
  C      -2.681154     -7.532782      6.151704
  C      -0.733357     -5.946826      6.370310
  C      -0.144455     -4.546797      6.203915
  C       1.384347     -4.487366      6.208913
  C       2.012433     -5.044708      7.493499
  C       3.541105     -4.954687      7.468788
  C       4.015833     -3.521128      7.218496
  C       3.396971     -2.957742      5.936477
  C       1.871215     -3.051256      5.976378
  H      -4.643178     -1.098615      1.139170
  H      -3.596307     -1.615845     -0.206539
  H      -3.233890     -0.119890      0.667097
  H      -2.324676     -0.036363      2.788858
  H      -2.029662     -1.442241      3.844852
  H      -3.683666     -0.934180      3.519389
  H      -1.332444     -2.493066      0.252259
  H      -0.901700     -1.015983      1.095420
  H      -0.850547     -3.682478      2.577618
  H       0.019311     -2.205595      2.977751
  H       1.358645     -2.517199      0.819239
  H      -0.238632     -4.231506     -0.242714
  H       0.317980     -5.374249      0.978000
  H       1.781752     -5.839155     -0.830420
  H       1.845412     -4.160255     -1.364712
  H       3.524764     -3.561786      0.171728
  H       3.958452     -5.244853     -0.114332
  H       2.585000     -5.892546      1.920533
  H       3.927328     -4.832135      2.334260
  H       1.454594     -4.328254      3.251772
  H       2.519409     -2.992455      2.816494
  H      -5.899374     -3.194554      6.334592
  H      -5.755379     -2.253890      4.853014
  H      -7.343999     -2.402291      5.649857
  H      -8.226814     -4.652680      6.149448
  H      -6.703308     -5.562477      6.286349
  H      -7.920670     -6.020162      5.066042
  H      -8.695351     -3.433950      3.979506
  H      -8.078365     -4.698461      2.933372
  H      -7.236323     -1.755058      3.019399
  H      -6.206055     -2.966602      2.266036
  H      -7.647826     -1.698832      0.694402
  H      -9.702214     -1.562272      2.187992
  H     -10.017825     -3.252837      1.810710
  H     -10.161217     -0.826919     -0.023308
  H     -11.305034     -2.156044      0.154836
  H     -10.345375     -2.720997     -1.928778
  H      -8.792140     -1.987779     -1.537286
  H      -9.810355     -4.585345     -0.278621
  H      -8.675341     -4.526189     -1.624095
  H      -6.907868     -3.657275     -0.291166
  H      -7.734286     -4.719413      0.846871
  H      -3.164638     -5.756933      7.907470
  H      -2.649860     -4.237476      7.126014
  H      -4.090499     -5.070343      6.548090
  H      -2.148239     -8.224237      5.486325
  H      -2.483353     -7.855448      7.184249
  H      -3.760551     -7.628569      5.963329
  H      -0.626450     -6.282998      7.414780
  H      -0.154693     -6.665442      5.763582
  H      -0.520935     -3.884741      7.002118
  H      -0.513859     -4.118595      5.257580
  H       1.749961     -5.108905      5.366297
  H       1.624076     -4.463492      8.350846
  H       1.698771     -6.087452      7.654551
  H       3.962950     -5.344438      8.408441
  H       3.923758     -5.603347      6.660229
  H       5.115274     -3.479820      7.171535
  H       3.711461     -2.887155      8.070522
  H       3.715506     -1.915481      5.777674
  H       3.767931     -3.536293      5.071198
  H       1.432833     -2.651148      5.048696
  H       1.487239     -2.418555      6.797905
  N      -3.538309     -3.010724      4.946182
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.496327368636
  N      -3.278635     -3.284853      2.106191
  C      -3.532647     -4.018702      0.860386
  C      -3.166697     -5.488731      0.969244
  N      -3.758651     -6.066833      2.170705
  C      -5.189491     -6.343253      2.056035
  C      -5.876504     -6.141556      3.398438
  N      -5.596630     -4.825727      3.989526
  Mo     -3.695857     -4.225869      3.845448
  N      -2.468232     -5.630123      4.608789
  C      -1.876360     -6.521437      3.612294
  C      -2.959243     -7.153913      2.744739
  H      -1.267212     -7.314075      4.071127
  H      -1.181207     -5.957140      2.962557
  H      -3.612815     -7.771504      3.376637
  H      -2.532865     -7.800464      1.951905
  H      -6.956387     -6.274337      3.234714
  H      -5.574111     -6.946613      4.096269
  H      -5.615041     -5.633741      1.332718
  H      -5.375372     -7.367865      1.675751
  H      -2.932130     -3.604814      0.036368
  H      -4.588903     -3.905851      0.545850
  H      -2.074485     -5.566794      1.062687
  H      -3.467989     -6.041817      0.056330
  C      -3.614115     -1.175295      0.827410
  C      -2.717475     -1.922547      1.839093
  C      -2.651208     -1.053235      3.091235
  C      -1.286634     -2.050548      1.241432
  C      -0.275212     -2.813322      2.091499
  C       0.947712     -3.315390      1.314493
  C       0.635511     -4.457553      0.341167
  C       1.840469     -4.757041     -0.571434
  C       3.185675     -4.513066      0.143801
  C       3.049694     -4.769108      1.644744
  C       2.055579     -3.779645      2.283532
  C      -6.454287     -2.941407      5.405049
  C      -6.802313     -4.191264      4.599773
  C      -7.482471     -5.180312      5.568792
  C      -7.800988     -3.797818      3.475451
  C      -7.271716     -2.735162      2.511675
  C      -8.055188     -2.591232      1.198445
  C      -9.553425     -2.336275      1.394214
  C     -10.223023     -1.921784      0.069170
  C      -9.579847     -2.616807     -1.150885
  C      -8.996857     -3.973804     -0.755117
  C      -7.846063     -3.796560      0.252280
  C      -3.091085     -5.182342      6.979972
  C      -2.257281     -6.041142      6.023433
  C      -2.719306     -7.499443      6.220143
  C      -0.755357     -5.930801      6.406749
  C      -0.145958     -4.541368      6.232596
  C       1.384054     -4.508201      6.251294
  C       1.990012     -5.066555      7.546344
  C       3.520024     -5.005592      7.536015
  C       4.025394     -3.584693      7.275143
  C       3.429079     -3.020591      5.983036
  C       1.901596     -3.084453      6.008613
  H      -4.645981     -1.124714      1.205114
  H      -3.630668     -1.648251     -0.163162
  H      -3.250236     -0.146764      0.693246
  H      -2.290179     -0.056281      2.800450
  H      -1.980591     -1.459955      3.855954
  H      -3.638149     -0.947902      3.558445
  H      -1.355516     -2.513729      0.244223
  H      -0.920279     -1.026171      1.060840
  H      -0.773024     -3.679870      2.562939
  H       0.071387     -2.180677      2.924919
  H       1.341330     -2.470843      0.717160
  H      -0.251196     -4.236219     -0.271427
  H       0.377862     -5.351595      0.937629
  H       1.784079     -5.800540     -0.919982
  H       1.785744     -4.127554     -1.473882
  H       3.507813     -3.469800     -0.011029
  H       3.972349     -5.143941     -0.296465
  H       2.698422     -5.803498      1.798957
  H       4.026472     -4.703982      2.147677
  H       1.580914     -4.251652      3.158833
  H       2.590066     -2.896048      2.666368
  H      -5.925786     -3.198974      6.332619
  H      -5.810918     -2.247088      4.855644
  H      -7.388900     -2.424560      5.667560
  H      -8.272840     -4.665771      6.133874
  H      -6.746403     -5.567769      6.287869
  H      -7.948453     -6.031485      5.053588
  H      -8.724177     -3.442611      3.961868
  H      -8.096051     -4.703013      2.920174
  H      -7.257456     -1.757600      3.020251
  H      -6.219777     -2.965499      2.273230
  H      -7.645423     -1.699369      0.689789
  H      -9.715722     -1.562860      2.161722
  H     -10.026925     -3.253115      1.783486
  H     -10.154357     -0.829475     -0.055010
  H     -11.297631     -2.159545      0.112734
  H     -10.316159     -2.723542     -1.961459
  H      -8.768160     -1.988931     -1.555074
  H      -9.796169     -4.587776     -0.306598
  H      -8.647161     -4.528255     -1.639261
  H      -6.893334     -3.659144     -0.285880
  H      -7.733184     -4.719858      0.842912
  H      -3.137791     -5.679641      7.959653
  H      -2.677152     -4.177147      7.111794
  H      -4.116082     -5.058026      6.605729
  H      -2.197002     -8.209862      5.565954
  H      -2.524606     -7.808580      7.257378
  H      -3.800288     -7.583953      6.034012
  H      -0.651644     -6.260796      7.453520
  H      -0.183429     -6.662076      5.808401
  H      -0.518241     -3.865786      7.021638
  H      -0.501142     -4.113832      5.280358
  H       1.745772     -5.144461      5.418316
  H       1.604256     -4.472063      8.395988
  H       1.654303     -6.101568      7.713586
  H       3.925904     -5.393467      8.483687
  H       3.898575     -5.671228      6.739133
  H       5.125993     -3.566078      7.237055
  H       3.728815     -2.935842      8.118908
  H       3.770118     -1.986212      5.817951
  H       3.797772     -3.612606      5.125840
  H       1.479152     -2.687391      5.072504
  H       1.521500     -2.434375      6.818479
  N      -3.577287     -3.001874      4.982755
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.498116903368
  N      -3.262292     -3.298500      2.155101
  C      -3.526670     -4.015354      0.898472
  C      -3.170975     -5.490918      0.986371
  N      -3.775888     -6.088227      2.171944
  C      -5.207972     -6.352569      2.046458
  C      -5.908182     -6.155286      3.384032
  N      -5.630262     -4.842902      3.987243
  Mo     -3.726719     -4.236563      3.882251
  N      -2.506819     -5.656625      4.622984
  C      -1.907438     -6.551373      3.631786
  C      -2.985246     -7.177509      2.752333
  H      -1.307759     -7.343884      4.102935
  H      -1.199067     -5.993755      2.990284
  H      -3.646359     -7.795460      3.376370
  H      -2.550102     -7.825529      1.965207
  H      -6.986096     -6.284953      3.204607
  H      -5.617277     -6.966002      4.080176
  H      -5.622755     -5.636753      1.323121
  H      -5.403635     -7.372830      1.658572
  H      -2.927948     -3.596311      0.076179
  H      -4.583096     -3.892040      0.589434
  H      -2.079670     -5.577534      1.083159
  H      -3.469224     -6.021570      0.058957
  C      -3.586007     -1.167638      0.906312
  C      -2.688444     -1.937614      1.900100
  C      -2.598023     -1.086279      3.163301
  C      -1.262503     -2.074775      1.294161
  C      -0.259600     -2.858317      2.137718
  C       0.965406     -3.356525      1.362200
  C       0.651283     -4.486260      0.375130
  C       1.859316     -4.784775     -0.534264
  C       3.202381     -4.555285      0.190380
  C       3.057847     -4.825955      1.688258
  C       2.065472     -3.837712      2.332898
  C      -6.512603     -2.979877      5.425976
  C      -6.844509     -4.219469      4.596693
  C      -7.535260     -5.224175      5.541420
  C      -7.828877     -3.810272      3.464981
  C      -7.290785     -2.726464      2.529156
  C      -8.049737     -2.565810      1.203336
  C      -9.553479     -2.325337      1.374995
  C     -10.201667     -1.894923      0.043924
  C      -9.529384     -2.564984     -1.174707
  C      -8.943426     -3.924040     -0.789565
  C      -7.813390     -3.754795      0.242857
  C      -3.078637     -5.200058      7.012126
  C      -2.255201     -6.049047      6.037638
  C      -2.695750     -7.512819      6.252503
  C      -0.747997     -5.916787      6.381441
  C      -0.166419     -4.516690      6.195030
  C       1.364062     -4.459428      6.177757
  C       2.007193     -5.012075      7.457650
  C       3.535876     -4.927668      7.413814
  C       4.014230     -3.498656      7.144758
  C       3.380580     -2.940260      5.867763
  C       1.854811     -3.027370      5.927469
  H      -4.612891     -1.108071      1.296590
  H      -3.619741     -1.631901     -0.088378
  H      -3.209667     -0.142748      0.777752
  H      -2.214720     -0.093932      2.884491
  H      -1.932223     -1.519599      3.918395
  H      -3.580212     -0.964613      3.635977
  H      -1.337480     -2.524704      0.291411
  H      -0.883340     -1.053230      1.123745
  H      -0.763041     -3.728548      2.595789
  H       0.085563     -2.237319      2.980638
  H       1.367125     -2.506874      0.777742
  H      -0.230399     -4.252416     -0.240471
  H       0.383133     -5.384546      0.960674
  H       1.798312     -5.824898     -0.892555
  H       1.813221     -4.147001     -1.431484
  H       3.531626     -3.512337      0.047525
  H       3.987616     -5.186668     -0.252156
  H       2.701023     -5.860352      1.829984
  H       4.032889     -4.770718      2.196096
  H       1.584548     -4.316367      3.201906
  H       2.602707     -2.960841      2.728247
  H      -5.973320     -3.246176      6.344834
  H      -5.886660     -2.263539      4.884617
  H      -7.454715     -2.485574      5.705547
  H      -8.338311     -4.720886      6.098796
  H      -6.809374     -5.617136      6.268307
  H      -7.986927     -6.071015      5.006379
  H      -8.762043     -3.469059      3.942303
  H      -8.109179     -4.707214      2.888246
  H      -7.293419     -1.757638      3.054453
  H      -6.233038     -2.945150      2.305767
  H      -7.636652     -1.662634      0.717729
  H      -9.735682     -1.564706      2.151056
  H     -10.027323     -3.251553      1.741177
  H     -10.140422     -0.800061     -0.061684
  H     -11.274917     -2.142562      0.063325
  H     -10.249696     -2.664712     -2.000669
  H      -8.715269     -1.924452     -1.553802
  H      -9.746705     -4.550995     -0.366497
  H      -8.572594     -4.461355     -1.675892
  H      -6.850973     -3.602859     -0.274185
  H      -7.705959     -4.686249      0.822165
  H      -3.051988     -5.672286      8.005144
  H      -2.705947     -4.173832      7.096272
  H      -4.126224     -5.135587      6.687887
  H      -2.178373     -8.222413      5.592423
  H      -2.479727     -7.814689      7.287652
  H      -3.779085     -7.608648      6.084998
  H      -0.612569     -6.249167      7.423700
  H      -0.177666     -6.635192      5.765709
  H      -0.531175     -3.847223      6.992824
  H      -0.550706     -4.094777      5.251340
  H       1.716681     -5.087443      5.334385
  H       1.631015     -4.427392      8.318471
  H       1.691537     -6.053078      7.627886
  H       3.968010     -5.309783      8.352467
  H       3.907692     -5.587158      6.608623
  H       5.113493     -3.464741      7.080295
  H       3.729414     -2.855746      7.997176
  H       3.701855     -1.899843      5.699512
  H       3.740438     -3.522847      5.000263
  H       1.405698     -2.636026      5.000863
  H       1.483907     -2.383684      6.746661
  N      -3.621810     -3.024115      5.027725
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.499473449773
  N      -3.239874     -3.319248      2.201816
  C      -3.504921     -4.028438      0.938314
  C      -3.146529     -5.504872      1.016709
  N      -3.766707     -6.115606      2.188049
  C      -5.196573     -6.380847      2.040301
  C      -5.919834     -6.184541      3.366162
  N      -5.654906     -4.870135      3.976081
  Mo     -3.749856     -4.254881      3.916742
  N      -2.536508     -5.677305      4.661895
  C      -1.918266     -6.573735      3.678622
  C      -2.981146     -7.201512      2.781647
  H      -1.326054     -7.363123      4.162248
  H      -1.198664     -6.016880      3.048617
  H      -3.649373     -7.821986      3.395695
  H      -2.529957     -7.849250      2.003307
  H      -6.993401     -6.318526      3.166100
  H      -5.638516     -6.994487      4.066665
  H      -5.599566     -5.664847      1.310568
  H      -5.388384     -7.400303      1.648111
  H      -2.908996     -3.603965      0.117047
  H      -4.562032     -3.905890      0.632732
  H      -2.056011     -5.590494      1.124642
  H      -3.433062     -6.024039      0.079032
  C      -3.585157     -1.166251      0.994252
  C      -2.669505     -1.956140      1.955066
  C      -2.547329     -1.128944      3.232461
  C      -1.256997     -2.089476      1.317856
  C      -0.239613     -2.886739      2.132349
  C       0.971288     -3.371660      1.327111
  C       0.638162     -4.494397      0.338288
  C       1.826873     -4.785010     -0.599461
  C       3.185144     -4.557072      0.097399
  C       3.074242     -4.838699      1.596537
  C       2.093907     -3.857091      2.270053
  C      -6.565851     -3.032156      5.431113
  C      -6.881004     -4.260761      4.578361
  C      -7.582252     -5.280096      5.499517
  C      -7.851769     -3.834762      3.440262
  C      -7.308174     -2.726648      2.535381
  C      -8.046948     -2.542188      1.200949
  C      -9.554965     -2.315550      1.355620
  C     -10.187217     -1.860464      0.024589
  C      -9.492236     -2.499265     -1.198368
  C      -8.902668     -3.862877     -0.834000
  C      -7.788606     -3.708674      0.218597
  C      -3.069454     -5.165472      7.047138
  C      -2.259721     -6.037420      6.081627
  C      -2.703383     -7.494453      6.342106
  C      -0.749695     -5.898969      6.404590
  C      -0.170640     -4.501034      6.189637
  C       1.360437     -4.442767      6.173654
  C       1.998295     -4.965382      7.469192
  C       3.527462     -4.880798      7.431810
  C       4.005991     -3.457702      7.132105
  C       3.378647     -2.929630      5.838856
  C       1.852018     -3.016474      5.891701
  H      -4.602402     -1.107582      1.409567
  H      -3.644808     -1.617626     -0.005217
  H      -3.204937     -0.141921      0.871196
  H      -2.151749     -0.137557      2.966853
  H      -1.875610     -1.588345      3.967190
  H      -3.520555     -1.001279      3.721400
  H      -1.352432     -2.527814      0.311515
  H      -0.877132     -1.067453      1.151711
  H      -0.734075     -3.764056      2.586072
  H       0.120082     -2.276153      2.976984
  H       1.356823     -2.514716      0.742486
  H      -0.256700     -4.256138     -0.256651
  H       0.382955     -5.397432      0.922576
  H       1.760221     -5.823422     -0.961993
  H       1.759982     -4.142001     -1.491700
  H       3.509340     -3.512433     -0.045349
  H       3.961566     -5.184604     -0.365997
  H       2.723249     -5.875150      1.738399
  H       4.060524     -4.783641      2.082450
  H       1.634405     -4.342820      3.146733
  H       2.638132     -2.981355      2.658884
  H      -6.017022     -3.307855      6.341422
  H      -5.956257     -2.295704      4.898118
  H      -7.514933     -2.559905      5.725545
  H      -8.398460     -4.787133      6.047079
  H      -6.867425     -5.677541      6.235276
  H      -8.018310     -6.123350      4.946308
  H      -8.794443     -3.509318      3.909962
  H      -8.115461     -4.721480      2.840541
  H      -7.328825     -1.769399      3.081117
  H      -6.245073     -2.932152      2.324207
  H      -7.632604     -1.625539      0.742267
  H      -9.752873     -1.572253      2.144680
  H     -10.027545     -3.252734      1.694558
  H     -10.132794     -0.763057     -0.056306
  H     -11.258651     -2.116995      0.022886
  H     -10.200258     -2.586831     -2.036413
  H      -8.677045     -1.845487     -1.552004
  H      -9.707808     -4.503946     -0.436167
  H      -8.515155     -4.377576     -1.726703
  H      -6.819783     -3.539868     -0.281293
  H      -7.684520     -4.651586      0.779743
  H      -2.988030     -5.587980      8.059725
  H      -2.724961     -4.126241      7.065544
  H      -4.130549     -5.151373      6.762202
  H      -2.194719     -8.226070      5.699910
  H      -2.482043     -7.767324      7.384312
  H      -3.788219     -7.589023      6.184124
  H      -0.603884     -6.214601      7.450600
  H      -0.183688     -6.625116      5.793888
  H      -0.536350     -3.816277      6.973863
  H      -0.554770     -4.100513      5.236465
  H       1.716086     -5.089835      5.346011
  H       1.617346     -4.362493      8.315225
  H       1.683512     -6.003219      7.660033
  H       3.953807     -5.238603      8.382793
  H       3.904951     -5.559444      6.645410
  H       5.105676     -3.425566      7.070840
  H       3.717640     -2.795430      7.968384
  H       3.699169     -1.892339      5.650102
  H       3.745327     -3.530679      4.987080
  H       1.409427     -2.649373      4.951744
  H       1.476760     -2.352445      6.692415
  N      -3.673616     -3.046374      5.067292
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.500502153277
  N      -3.231553     -3.332742      2.253341
  C      -3.512291     -4.032490      0.986657
  C      -3.156288     -5.510043      1.053317
  N      -3.787754     -6.128290      2.215024
  C      -5.216354     -6.388824      2.051078
  C      -5.954465     -6.189475      3.367868
  N      -5.691186     -4.875068      3.981594
  Mo     -3.780942     -4.266394      3.956612
  N      -2.575726     -5.695718      4.705066
  C      -1.952777     -6.593992      3.722324
  C      -3.010275     -7.215238      2.815139
  H      -1.370365     -7.387746      4.210491
  H      -1.224245     -6.039695      3.100145
  H      -3.685542     -7.834079      3.423182
  H      -2.553118     -7.864314      2.041448
  H      -7.025605     -6.319071      3.152610
  H      -5.684730     -6.999945      4.071772
  H      -5.607383     -5.669997      1.317268
  H      -5.408757     -7.406724      1.655327
  H      -2.926782     -3.603340      0.160650
  H      -4.573221     -3.907309      0.697075
  H      -2.066747     -5.599767      1.166571
  H      -3.439740     -6.018890      0.109061
  C      -3.596570     -1.164562      1.082016
  C      -2.664367     -1.968813      2.012970
  C      -2.513449     -1.164873      3.303025
  C      -1.262940     -2.094267      1.348430
  C      -0.233869     -2.904226      2.136656
  C       0.969886     -3.370435      1.310235
  C       0.629485     -4.482602      0.312105
  C       1.807871     -4.758281     -0.643493
  C       3.173608     -4.531773      0.039335
  C       3.082559     -4.831468      1.536713
  C       2.106491     -3.861607      2.233741
  C      -6.611879     -3.043100      5.434840
  C      -6.922345     -4.266375      4.572215
  C      -7.642850     -5.284533      5.480330
  C      -7.874179     -3.832572      3.421223
  C      -7.316724     -2.718428      2.532039
  C      -8.027428     -2.534280      1.182374
  C      -9.539994     -2.317805      1.306770
  C     -10.148421     -1.863053     -0.035742
  C      -9.424818     -2.494343     -1.246049
  C      -8.833748     -3.855307     -0.872978
  C      -7.741551     -3.696513      0.202180
  C      -3.040180     -5.156545      7.101786
  C      -2.258117     -6.036565      6.120950
  C      -2.693950     -7.491305      6.406733
  C      -0.740464     -5.897617      6.404733
  C      -0.165812     -4.498371      6.181314
  C       1.365327     -4.438387      6.152179
  C       2.011286     -4.955563      7.446120
  C       3.540337     -4.867788      7.402512
  C       4.014082     -3.444448      7.095669
  C       3.379913     -2.922336      5.803079
  C       1.853269     -3.012336      5.861812
  H      -4.604457     -1.107835      1.519549
  H      -3.679305     -1.607815      0.080178
  H      -3.214007     -0.140793      0.961078
  H      -2.101869     -0.176484      3.050644
  H      -1.840886     -1.650891      4.019965
  H      -3.479084     -1.028998      3.803967
  H      -1.373589     -2.519606      0.338154
  H      -0.883859     -1.070800      1.190349
  H      -0.721906     -3.790598      2.578802
  H       0.133066     -2.306156      2.986881
  H       1.342549     -2.503390      0.732367
  H      -0.273045     -4.239226     -0.269351
  H       0.384351     -5.393526      0.888311
  H       1.741552     -5.793511     -1.015034
  H       1.727157     -4.106362     -1.528022
  H       3.491594     -3.484169     -0.095096
  H       3.946624     -5.151514     -0.440035
  H       2.737751     -5.871050      1.670280
  H       4.074887     -4.776595      2.010120
  H       1.660356     -4.359335      3.110811
  H       2.652384     -2.987914      2.624785
  H      -6.054566     -3.324034      6.338193
  H      -6.012547     -2.298119      4.902122
  H      -7.562788     -2.581317      5.739726
  H      -8.468021     -4.788888      6.011645
  H      -6.943403     -5.684228      6.229587
  H      -8.069906     -6.126798      4.919129
  H      -8.825242     -3.510967      3.876274
  H      -8.122719     -4.715904      2.810311
  H      -7.356424     -1.763093      3.079846
  H      -6.247916     -2.918070      2.343144
  H      -7.609099     -1.613235      0.736138
  H      -9.757825     -1.577176      2.093088
  H     -10.012837     -3.259210      1.633058
  H     -10.099968     -0.765100     -0.112564
  H     -11.217560     -2.127928     -0.059709
  H     -10.115925     -2.585694     -2.097742
  H      -8.606911     -1.834852     -1.582469
  H      -9.642330     -4.502513     -0.492466
  H      -8.424852     -4.364086     -1.759489
  H      -6.764454     -3.520351     -0.278488
  H      -7.643449     -4.640432      0.762975
  H      -2.886632     -5.540161      8.121598
  H      -2.729112     -4.107883      7.063378
  H      -4.115256     -5.189297      6.877183
  H      -2.196843     -8.229686      5.762740
  H      -2.452599     -7.751686      7.447687
  H      -3.781155     -7.587851      6.270062
  H      -0.570416     -6.216060      7.446012
  H      -0.187831     -6.619903      5.777677
  H      -0.524616     -3.813789      6.968678
  H      -0.558793     -4.100991      5.230454
  H       1.715895     -5.087679      5.324098
  H       1.632730     -4.351796      8.292512
  H       1.700924     -5.994216      7.639587
  H       3.970001     -5.219021      8.354476
  H       3.916911     -5.549100      6.618160
  H       5.113390     -3.411077      7.027784
  H       3.728610     -2.780195      7.931235
  H       3.695874     -1.884084      5.611640
  H       3.745988     -3.524238      4.951806
  H       1.408492     -2.651777      4.920485
  H       1.480239     -2.344556      6.660284
  N      -3.721279     -3.060213      5.109361
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.501187254138
  N      -3.211027     -3.347808      2.291844
  C      -3.497523     -4.041423      1.023258
  C      -3.143137     -5.518712      1.084510
  N      -3.792110     -6.139432      2.235612
  C      -5.217368     -6.400743      2.050182
  C      -5.972792     -6.198179      3.355673
  N      -5.717465     -4.881372      3.967641
  Mo     -3.802809     -4.281029      3.981273
  N      -2.607343     -5.711446      4.746652
  C      -1.977291     -6.610308      3.766385
  C      -3.024961     -7.226030      2.846453
  H      -1.406788     -7.410184      4.258281
  H      -1.239201     -6.057187      3.154803
  H      -3.709900     -7.842345      3.446377
  H      -2.559342     -7.877124      2.079532
  H      -7.041148     -6.327864      3.126891
  H      -5.710759     -7.005308      4.066185
  H      -5.597362     -5.682282      1.310352
  H      -5.403124     -7.419173      1.652929
  H      -2.917936     -3.606906      0.195724
  H      -4.560532     -3.916669      0.743051
  H      -2.055426     -5.611716      1.210891
  H      -3.417065     -6.022538      0.134837
  C      -3.593223     -1.172168      1.145150
  C      -2.648069     -1.983203      2.055378
  C      -2.473726     -1.192485      3.351061
  C      -1.256666     -2.102923      1.367801
  C      -0.219132     -2.923581      2.134282
  C       0.979575     -3.374055      1.292524
  C       0.634311     -4.473984      0.282734
  C       1.806271     -4.735518     -0.684752
  C       3.176239     -4.513637     -0.009094
  C       3.097134     -4.832825      1.485193
  C       2.124372     -3.873682      2.201588
  C      -6.651303     -3.060691      5.424191
  C      -6.953804     -4.278132      4.550837
  C      -7.681412     -5.301425      5.447447
  C      -7.898278     -3.839467      3.395507
  C      -7.344022     -2.710719      2.522487
  C      -8.044099     -2.520290      1.167911
  C      -9.560460     -2.323784      1.281178
  C     -10.163357     -1.861224     -0.061121
  C      -9.422129     -2.469561     -1.272312
  C      -8.816437     -3.826998     -0.909803
  C      -7.735268     -3.666532      0.176318
  C      -3.010237     -5.125150      7.141026
  C      -2.256563     -6.027614      6.159193
  C      -2.694035     -7.474779      6.478946
  C      -0.731779     -5.893797      6.409226
  C      -0.156033     -4.496283      6.176708
  C       1.375292     -4.438409      6.144108
  C       2.021330     -4.947286      7.441331
  C       3.550377     -4.857919      7.400171
  C       4.023014     -3.436136      7.084607
  C       3.390014     -2.923032      5.787899
  C       1.863280     -3.014503      5.843906
  H      -4.593276     -1.114181      1.599791
  H      -3.695221     -1.614980      0.144632
  H      -3.208674     -0.149780      1.019503
  H      -2.040997     -0.211519      3.105161
  H      -1.808295     -1.700372      4.059110
  H      -3.434075     -1.040413      3.856722
  H      -1.381255     -2.518663      0.355258
  H      -0.878173     -1.078572      1.215523
  H      -0.704203     -3.817606      2.563711
  H       0.152422     -2.337893      2.990645
  H       1.344038     -2.498128      0.723097
  H      -0.272595     -4.223684     -0.288972
  H       0.395291     -5.392852      0.848161
  H       1.740252     -5.766869     -1.066655
  H       1.717297     -4.073834     -1.561017
  H       3.490499     -3.463653     -0.132207
  H       3.946973     -5.125919     -0.501369
  H       2.755493     -5.874672      1.607686
  H       4.093020     -4.780820      1.951105
  H       1.685672     -4.383073      3.075948
  H       2.671945     -3.003677      2.598052
  H      -6.079010     -3.345505      6.316534
  H      -6.069510     -2.301696      4.891962
  H      -7.605072     -2.616041      5.745012
  H      -8.515489     -4.809958      5.968259
  H      -6.990266     -5.699450      6.205136
  H      -8.096986     -6.145113      4.880032
  H      -8.856035     -3.530905      3.845171
  H      -8.130729     -4.718456      2.772629
  H      -7.402131     -1.761348      3.078746
  H      -6.271079     -2.896689      2.342265
  H      -7.633200     -1.588819      0.736742
  H      -9.793465     -1.594443      2.073487
  H     -10.023785     -3.274762      1.592421
  H     -10.128381     -0.762051     -0.124824
  H     -11.228478     -2.140224     -0.097116
  H     -10.105470     -2.561088     -2.130131
  H      -8.610138     -1.796263     -1.595151
  H      -9.619154     -4.489372     -0.543596
  H      -8.393083     -4.318832     -1.798966
  H      -6.757024     -3.471535     -0.294148
  H      -7.629925     -4.615959      0.726006
  H      -2.798527     -5.463332      8.166200
  H      -2.724222     -4.073319      7.044481
  H      -4.093893     -5.190633      6.969877
  H      -2.205174     -8.227136      5.844970
  H      -2.443206     -7.714348      7.522577
  H      -3.782718     -7.570250      6.354611
  H      -0.542395     -6.213180      7.446537
  H      -0.194460     -6.616120      5.769729
  H      -0.511803     -3.808598      6.962560
  H      -0.549876     -4.102830      5.224518
  H       1.724263     -5.093026      5.319655
  H       1.640660     -4.339734      8.283920
  H       1.713244     -5.985670      7.638865
  H       3.977308     -5.200592      8.356350
  H       3.929697     -5.544484      6.621986
  H       5.122220     -3.402798      7.016653
  H       3.736080     -2.767101      7.915650
  H       3.703552     -1.884906      5.592294
  H       3.759160     -3.528755      4.940817
  H       1.422392     -2.662509      4.897936
  H       1.487952     -2.340325      6.635733
  N      -3.766097     -3.076569      5.136111
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.501602252775
  N      -3.203623     -3.361382      2.344844
  C      -3.507500     -4.041282      1.072940
  C      -3.166642     -5.521296      1.120751
  N      -3.828128     -6.142525      2.265303
  C      -5.253617     -6.394340      2.070857
  C      -6.012288     -6.189590      3.373365
  N      -5.749670     -4.874877      3.985134
  Mo     -3.827198     -4.297808      4.020666
  N      -2.645604     -5.739391      4.789017
  C      -2.024404     -6.639006      3.802558
  C      -3.074326     -7.237393      2.876134
  H      -1.468922     -7.452790      4.288779
  H      -1.277248     -6.090571      3.197860
  H      -3.768870     -7.848368      3.470621
  H      -2.611978     -7.891310      2.109455
  H      -7.081028     -6.309790      3.140971
  H      -5.758122     -6.998506      4.084857
  H      -5.626014     -5.670729      1.331996
  H      -5.442415     -7.410720      1.669879
  H      -2.935122     -3.601871      0.243189
  H      -4.573257     -3.908403      0.807326
  H      -2.080688     -5.627463      1.250979
  H      -3.442393     -6.015793      0.166785
  C      -3.604835     -1.162832      1.248725
  C      -2.642943     -1.994525      2.121517
  C      -2.439715     -1.234057      3.431063
  C      -1.265323     -2.100593      1.403130
  C      -0.214127     -2.935662      2.134537
  C       0.975674     -3.360510      1.267834
  C       0.622414     -4.438048      0.236974
  C       1.783623     -4.672754     -0.750124
  C       3.160601     -4.459737     -0.086293
  C       3.101529     -4.813477      1.401215
  C       2.134128     -3.874839      2.151128
  C      -6.677696     -3.038144      5.424467
  C      -6.983976     -4.258166      4.556776
  C      -7.730114     -5.267661      5.454282
  C      -7.911293     -3.820805      3.387838
  C      -7.336529     -2.704739      2.512410
  C      -8.008889     -2.530790      1.141699
  C      -9.527710     -2.335993      1.220046
  C     -10.102401     -1.890100     -0.139958
  C      -9.333926     -2.509311     -1.328352
  C      -8.731994     -3.860870     -0.938950
  C      -7.675749     -3.686315      0.169115
  C      -2.984586     -5.122362      7.182607
  C      -2.258849     -6.039653      6.194907
  C      -2.692601     -7.481618      6.541888
  C      -0.727383     -5.908072      6.406190
  C      -0.156967     -4.509319      6.171014
  C       1.374179     -4.447279      6.129782
  C       2.028616     -4.952714      7.424065
  C       3.556880     -4.854667      7.378366
  C       4.021361     -3.431028      7.059623
  C       3.381015     -2.922005      5.765146
  C       1.855079     -3.022086      5.825145
  H      -4.593534     -1.107280      1.727613
  H      -3.733758     -1.589789      0.244519
  H      -3.217672     -0.140607      1.129832
  H      -1.985115     -0.259134      3.201810
  H      -1.781677     -1.772930      4.123101
  H      -3.392451     -1.069889      3.947529
  H      -1.409198     -2.496757      0.385515
  H      -0.889984     -1.073357      1.263923
  H      -0.691963     -3.841978      2.545969
  H       0.165137     -2.370263      3.000821
  H       1.328303     -2.470076      0.713668
  H      -0.292302     -4.177736     -0.317517
  H       0.394038     -5.371043      0.782870
  H       1.717739     -5.696020     -1.153042
  H       1.681056     -3.992840     -1.610720
  H       3.468555     -3.405750     -0.188832
  H       3.927888     -5.056989     -0.601750
  H       2.765693     -5.859251      1.504093
  H       4.102988     -4.767514      1.855500
  H       1.708185     -4.404713      3.019722
  H       2.683563     -3.011422      2.558951
  H      -6.098273     -3.320460      6.312576
  H      -6.101080     -2.279142      4.886407
  H      -7.630071     -2.593982      5.749959
  H      -8.568253     -4.765636      5.958042
  H      -7.051596     -5.660631      6.225986
  H      -8.142898     -6.115988      4.892034
  H      -8.872413     -3.502227      3.822854
  H      -8.139580     -4.703035      2.768201
  H      -7.403103     -1.747942      3.054678
  H      -6.260721     -2.896959      2.355503
  H      -7.590407     -1.603361      0.709199
  H      -9.778838     -1.598123      1.998715
  H      -9.995565     -3.284354      1.532259
  H     -10.069021     -0.791653     -0.214736
  H     -11.165663     -2.172726     -0.195835
  H      -9.998516     -2.612210     -2.199452
  H      -8.517235     -1.837124     -1.641241
  H      -9.540166     -4.522901     -0.584422
  H      -8.287025     -4.359414     -1.813642
  H      -6.687858     -3.492976     -0.281038
  H      -7.580182     -4.630201      0.730101
  H      -2.713377     -5.419716      8.206361
  H      -2.730275     -4.068244      7.036411
  H      -4.073808     -5.218558      7.068962
  H      -2.207348     -8.242675      5.915639
  H      -2.432586     -7.704121      7.587032
  H      -3.782170     -7.580279      6.427875
  H      -0.512811     -6.235240      7.435937
  H      -0.206880     -6.625102      5.747950
  H      -0.510265     -3.823913      6.959885
  H      -0.556390     -4.114699      5.221384
  H       1.720540     -5.101373      5.303898
  H       1.647007     -4.347853      8.268134
  H       1.727953     -5.993067      7.622050
  H       3.987571     -5.193255      8.334217
  H       3.937951     -5.540456      6.600433
  H       5.120013     -3.392513      6.987077
  H       3.734325     -2.762803      7.891226
  H       3.687198     -1.881862      5.568957
  H       3.751213     -3.525235      4.916810
  H       1.411298     -2.674910      4.878899
  H       1.477583     -2.347597      6.615655
  N      -3.791552     -3.097670      5.180758
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.501831014139
  N      -3.178362     -3.378498      2.365346
  C      -3.485218     -4.045429      1.087843
  C      -3.152417     -5.526898      1.125478
  N      -3.828227     -6.151297      2.260049
  C      -5.251353     -6.402197      2.049992
  C      -6.019743     -6.200353      3.346838
  N      -5.761613     -4.886078      3.959884
  Mo     -3.836651     -4.319745      4.024609
  N      -2.662672     -5.763579      4.800823
  C      -2.039455     -6.660015      3.813316
  C      -3.083726     -7.249143      2.876049
  H      -1.496500     -7.483566      4.298003
  H      -1.283097     -6.113102      3.218244
  H      -3.786713     -7.858598      3.462205
  H      -2.616748     -7.904055      2.112941
  H      -7.087215     -6.320637      3.109032
  H      -5.768742     -7.009515      4.059132
  H      -5.617379     -5.676875      1.310088
  H      -5.434979     -7.417947      1.644967
  H      -2.912547     -3.599567      0.261738
  H      -4.551016     -3.907536      0.824697
  H      -2.068544     -5.641653      1.265285
  H      -3.422064     -6.013536      0.165920
  C      -3.572847     -1.164099      1.302956
  C      -2.608439     -2.013853      2.154853
  C      -2.380713     -1.272823      3.471642
  C      -1.240240     -2.123621      1.419543
  C      -0.189351     -2.967807      2.140231
  C       0.996489     -3.394951      1.270073
  C       0.636429     -4.468436      0.237437
  C       1.795014     -4.707088     -0.751750
  C       3.173778     -4.501036     -0.089841
  C       3.115968     -4.857375      1.397042
  C       2.154563     -3.915443      2.150335
  C      -6.688232     -3.056871      5.408417
  C      -6.995967     -4.272156      4.535292
  C      -7.738871     -5.286314      5.430184
  C      -7.927594     -3.827514      3.371811
  C      -7.359953     -2.699727      2.506618
  C      -8.037638     -2.511199      1.140321
  C      -9.556557     -2.320696      1.224753
  C     -10.135227     -1.858675     -0.127958
  C      -9.367730     -2.459381     -1.326270
  C      -8.760894     -3.814238     -0.957242
  C      -7.704257     -3.652714      0.152159
  C      -2.970635     -5.137996      7.197389
  C      -2.250066     -6.050036      6.202482
  C      -2.659118     -7.495940      6.562043
  C      -0.716613     -5.900890      6.386514
  C      -0.167012     -4.493450      6.158826
  C       1.363334     -4.410701      6.116534
  C       2.026111     -4.912955      7.407720
  C       3.552479     -4.791122      7.362984
  C       3.996140     -3.359697      7.050337
  C       3.348088     -2.854064      5.758602
  C       1.824013     -2.977975      5.816918
  H      -4.553015     -1.098400      1.797574
  H      -3.723923     -1.584179      0.298686
  H      -3.174662     -0.146215      1.183150
  H      -1.895566     -0.310613      3.251697
  H      -1.740212     -1.839090      4.158695
  H      -3.327021     -1.083439      3.991119
  H      -1.396993     -2.513993      0.401816
  H      -0.860189     -1.098007      1.281732
  H      -0.670946     -3.874334      2.547366
  H       0.193627     -2.409465      3.009213
  H       1.351849     -2.505072      0.716642
  H      -0.278055     -4.202795     -0.314781
  H       0.404585     -5.401775      0.781331
  H       1.724098     -5.729804     -1.155147
  H       1.694225     -4.026431     -1.611945
  H       3.485854     -3.448128     -0.190673
  H       3.937817     -5.100093     -0.607952
  H       2.775766     -5.901805      1.499009
  H       4.118524     -4.817015      1.849342
  H       1.727622     -4.443093      3.019945
  H       2.709005     -3.054942      2.557266
  H      -6.095327     -3.341298      6.286539
  H      -6.124189     -2.288274      4.870118
  H      -7.639969     -2.622420      5.748268
  H      -8.581294     -4.789843      5.932237
  H      -7.059633     -5.674857      6.203589
  H      -8.145130     -6.137435      4.867503
  H      -8.888981     -3.517519      3.812280
  H      -8.154173     -4.704289      2.743999
  H      -7.427617     -1.749048      3.059321
  H      -6.284240     -2.886859      2.343856
  H      -7.622755     -1.577470      0.718000
  H      -9.807411     -1.593535      2.013453
  H     -10.021616     -3.273777      1.526624
  H     -10.105209     -0.759255     -0.188123
  H     -11.197859     -2.143275     -0.185365
  H     -10.033866     -2.551985     -2.197307
  H      -8.553898     -1.780422     -1.631854
  H      -9.566317     -4.484430     -0.612004
  H      -8.315108     -4.298607     -1.839458
  H      -6.716569     -3.451323     -0.294952
  H      -7.606701     -4.604068      0.699904
  H      -2.648345     -5.400065      8.216042
  H      -2.764327     -4.078958      7.017629
  H      -4.059296     -5.277125      7.130354
  H      -2.157292     -8.252987      5.943665
  H      -2.397826     -7.704239      7.609692
  H      -3.746194     -7.615617      6.445690
  H      -0.478821     -6.238834      7.407602
  H      -0.200318     -6.603187      5.709825
  H      -0.529699     -3.817365      6.951419
  H      -0.571623     -4.097519      5.211744
  H       1.717199     -5.056421      5.287294
  H       1.634820     -4.319010      8.255118
  H       1.742108     -5.958919      7.600323
  H       3.987549     -5.127267      8.317666
  H       3.944338     -5.468094      6.582678
  H       5.094036     -3.304849      6.977743
  H       3.699934     -2.699323      7.885007
  H       3.637994     -1.808325      5.567702
  H       3.727693     -3.446809      4.907090
  H       1.376111     -2.634777      4.871068
  H       1.434828     -2.311341      6.608454
  N      -3.816211     -3.123083      5.189393
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.501935411271
  N      -3.163986     -3.364566      2.393488
  C      -3.478664     -4.013385      1.108729
  C      -3.155146     -5.497633      1.130320
  N      -3.835690     -6.129604      2.257809
  C      -5.258786     -6.374801      2.041829
  C      -6.029276     -6.180869      3.338616
  N      -5.768253     -4.871387      3.959263
  Mo     -3.840730     -4.315456      4.038850
  N      -2.673190     -5.767602      4.806849
  C      -2.052507     -6.658293      3.813162
  C      -3.097141     -7.234790      2.868520
  H      -1.516719     -7.490057      4.291681
  H      -1.290820     -6.111730      3.224211
  H      -3.804299     -7.845556      3.448231
  H      -2.630826     -7.886828      2.102579
  H      -7.096902     -6.296734      3.098738
  H      -5.782086     -6.995673      4.045629
  H      -5.621130     -5.643081      1.306498
  H      -5.443983     -7.387018      1.628758
  H      -2.905453     -3.561677      0.286428
  H      -4.544167     -3.866094      0.849003
  H      -2.072241     -5.621295      1.269967
  H      -3.426702     -5.972544      0.165533
  C      -3.538138     -1.126606      1.374959
  C      -2.577452     -2.003818      2.202132
  C      -2.327849     -1.290727      3.530363
  C      -1.216878     -2.117784      1.453441
  C      -0.171914     -2.985940      2.153118
  C       1.006509     -3.408765      1.271241
  C       0.631684     -4.458351      0.219599
  C       1.784787     -4.691277     -0.777337
  C       3.167574     -4.511622     -0.116305
  C       3.110899     -4.895263      1.363636
  C       2.161792     -3.957896      2.137667
  C      -6.702442     -3.035621      5.399535
  C      -7.003863     -4.255870      4.531356
  C      -7.744789     -5.268896      5.428616
  C      -7.935685     -3.821093      3.364047
  C      -7.369760     -2.701687      2.487164
  C      -8.048928     -2.529922      1.119489
  C      -9.567916     -2.340730      1.203049
  C     -10.148182     -1.895389     -0.154497
  C      -9.380173     -2.507853     -1.346442
  C      -8.770927     -3.857526     -0.963065
  C      -7.714956     -3.682986      0.144881
  C      -2.962709     -5.143722      7.206583
  C      -2.248076     -6.053599      6.206075
  C      -2.650723     -7.500499      6.570720
  C      -0.713890     -5.900926      6.376692
  C      -0.169446     -4.491162      6.153187
  C       1.360808     -4.403951      6.112820
  C       2.024228     -4.904915      7.404170
  C       3.550164     -4.779335      7.360085
  C       3.990941     -3.347042      7.047976
  C       3.342268     -2.842248      5.756352
  C       1.818545     -2.970037      5.813534
  H      -4.510290     -1.052372      1.883704
  H      -3.708993     -1.529538      0.366667
  H      -3.125537     -0.113342      1.264608
  H      -1.821162     -0.336378      3.324906
  H      -1.698654     -1.883069      4.206104
  H      -3.266987     -1.087718      4.057469
  H      -1.385742     -2.488930      0.430711
  H      -0.825638     -1.094546      1.329699
  H      -0.660876     -3.895307      2.545184
  H       0.219094     -2.448591      3.031578
  H       1.370037     -2.512553      0.733508
  H      -0.281385     -4.172380     -0.324696
  H       0.390528     -5.399110      0.746699
  H       1.701774     -5.705689     -1.199033
  H       1.688817     -3.994444     -1.625054
  H       3.489913     -3.460151     -0.198366
  H       3.924068     -5.107968     -0.648421
  H       2.760394     -5.937938      1.447287
  H       4.115234     -4.874211      1.813303
  H       1.732061     -4.496848      2.998830
  H       2.726144     -3.110881      2.559145
  H      -6.109704     -3.312731      6.279945
  H      -6.141140     -2.266225      4.859643
  H      -7.656816     -2.603912      5.735612
  H      -8.593717     -4.775626      5.922855
  H      -7.066952     -5.647128      6.208295
  H      -8.141575     -6.126659      4.869155
  H      -8.897178     -3.508049      3.802156
  H      -8.163329     -4.703447      2.744319
  H      -7.437390     -1.744955      3.029201
  H      -6.294077     -2.889610      2.325515
  H      -7.635796     -1.600714      0.685565
  H      -9.819457     -1.604944      1.983524
  H     -10.031524     -3.290700      1.516968
  H     -10.120382     -0.796643     -0.227195
  H     -11.210407     -2.182234     -0.208116
  H     -10.046523     -2.610733     -2.216167
  H      -8.567890     -1.830619     -1.659933
  H      -9.575321     -4.525556     -0.611278
  H      -8.324246     -4.350769     -1.839914
  H      -6.726715     -3.487123     -0.303439
  H      -7.617590     -4.627804      0.703933
  H      -2.622792     -5.396479      8.221775
  H      -2.770714     -4.083536      7.018077
  H      -4.050981     -5.294027      7.157059
  H      -2.140391     -8.257927      5.959955
  H      -2.394477     -7.701656      7.620919
  H      -3.736198     -7.627351      6.448644
  H      -0.465222     -6.245527      7.393058
  H      -0.202538     -6.598048      5.690812
  H      -0.536036     -3.817545      6.946164
  H      -0.573838     -4.093880      5.206483
  H       1.716627     -5.048793      5.283777
  H       1.631164     -4.312271      8.251675
  H       1.742877     -5.951547      7.596925
  H       3.985812     -5.115096      8.314655
  H       3.944016     -5.455353      6.579896
  H       5.088757     -3.289861      6.975930
  H       3.693623     -2.687217      7.882745
  H       3.630010     -1.795905      5.565558
  H       3.723407     -3.433757      4.904732
  H       1.369942     -2.628028      4.867473
  H       1.426408     -2.304116      6.604237
  N      -3.820679     -3.127661      5.212792
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.501988370694
  N      -3.153936     -3.365275      2.402200
  C      -3.477471     -4.004491      1.114604
  C      -3.162105     -5.491289      1.129420
  N      -3.843241     -6.123628      2.256561
  C      -5.266946     -6.367036      2.039528
  C      -6.037038     -6.172652      3.336616
  N      -5.772590     -4.862764      3.955195
  Mo     -3.842955     -4.315713      4.041911
  N      -2.679759     -5.770522      4.808627
  C      -2.061296     -6.660786      3.813879
  C      -3.107497     -7.231643      2.866908
  H      -1.530640     -7.496773      4.291038
  H      -1.295676     -6.117803      3.226342
  H      -3.816569     -7.841156      3.445538
  H      -2.642730     -7.884577      2.100839
  H      -7.104918     -6.288285      3.098243
  H      -5.790661     -6.987956      4.043288
  H      -5.628247     -5.634953      1.304139
  H      -5.453323     -7.378898      1.626030
  H      -2.905272     -3.552494      0.291953
  H      -4.543110     -3.850384      0.858562
  H      -2.079561     -5.621758      1.265518
  H      -3.438843     -5.961301      0.163729
  C      -3.516812     -1.115702      1.407652
  C      -2.557886     -2.006917      2.220788
  C      -2.298587     -1.309177      3.555428
  C      -1.200392     -2.120724      1.466196
  C      -0.154100     -2.993189      2.157463
  C       1.024606     -3.404742      1.270485
  C       0.652024     -4.448269      0.212025
  C       1.803889     -4.669330     -0.789097
  C       3.187426     -4.485737     -0.130739
  C       3.137451     -4.880385      1.346432
  C       2.185001     -3.954465      2.129943
  C      -6.701115     -3.013034      5.379901
  C      -7.006833     -4.240764      4.524294
  C      -7.746274     -5.245458      5.431929
  C      -7.941633     -3.812704      3.356490
  C      -7.370960     -2.711661      2.459612
  C      -8.063493     -2.548761      1.097399
  C      -9.578251     -2.335092      1.196486
  C     -10.167568     -1.898171     -0.159907
  C      -9.422546     -2.537042     -1.352572
  C      -8.830471     -3.891448     -0.959268
  C      -7.759812     -3.720821      0.135194
  C      -2.959903     -5.146214      7.212034
  C      -2.249041     -6.055083      6.207843
  C      -2.650041     -7.502523      6.573757
  C      -0.714562     -5.903542      6.372131
  C      -0.168192     -4.494561      6.148828
  C       1.362515     -4.409326      6.117117
  C       2.018757     -4.905611      7.413990
  C       3.545167     -4.784429      7.375555
  C       3.991272     -3.354823      7.059239
  C       3.349388     -2.853669      5.762885
  C       1.825128     -2.977349      5.814207
  H      -4.483142     -1.036181      1.926692
  H      -3.700037     -1.510138      0.398053
  H      -3.096375     -0.105172      1.300693
  H      -1.780302     -0.359108      3.358611
  H      -1.676348     -1.915020      4.225812
  H      -3.234193     -1.098997      4.085976
  H      -1.372775     -2.486053      0.442113
  H      -0.808176     -1.097282      1.346860
  H      -0.640170     -3.907028      2.542591
  H       0.235880     -2.463617      3.041054
  H       1.383375     -2.503063      0.738637
  H      -0.263486     -4.162117     -0.328089
  H       0.415404     -5.393508      0.733381
  H       1.725143     -5.681624     -1.216827
  H       1.702078     -3.968213     -1.632675
  H       3.502772     -3.431608     -0.206273
  H       3.946345     -5.072991     -0.669574
  H       2.793701     -5.925876      1.423627
  H       4.142977     -4.856965      1.793454
  H       1.760844     -4.502051      2.988395
  H       2.745331     -3.107293      2.556707
  H      -6.110554     -3.282198      6.264331
  H      -6.135873     -2.251257      4.832843
  H      -7.654234     -2.573804      5.709921
  H      -8.597737     -4.749948      5.919826
  H      -7.068129     -5.612930      6.216498
  H      -8.139249     -6.110413      4.880798
  H      -8.896735     -3.483934      3.797149
  H      -8.184723     -4.700447      2.750662
  H      -7.419707     -1.747175      2.989918
  H      -6.299574     -2.915314      2.288749
  H      -7.641825     -1.632123      0.645372
  H      -9.809390     -1.585591      1.970317
  H     -10.052984     -3.273443      1.528518
  H     -10.124082     -0.800911     -0.247040
  H     -11.234681     -2.169109     -0.197821
  H     -10.100161     -2.639642     -2.213642
  H      -8.603447     -1.876357     -1.683332
  H      -9.641660     -4.542208     -0.590896
  H      -8.401517     -4.402743     -1.834687
  H      -6.772809     -3.549441     -0.325901
  H      -7.673361     -4.659397      0.706358
  H      -2.617198     -5.400786      8.225820
  H      -2.767869     -4.085654      7.025218
  H      -4.048581     -5.295392      7.165997
  H      -2.130998     -8.260792      5.971226
  H      -2.403235     -7.698576      7.627129
  H      -3.733836     -7.633622      6.441875
  H      -0.461399     -6.250567      7.386699
  H      -0.207257     -6.600984      5.683212
  H      -0.539646     -3.818348      6.937419
  H      -0.566352     -4.099129      5.198669
  H       1.721444     -5.058789      5.293019
  H       1.623954     -4.307667      8.257016
  H       1.733872     -5.950475      7.611289
  H       3.976428     -5.117783      8.333036
  H       3.940329     -5.464911      6.599801
  H       5.089616     -3.301023      6.991680
  H       3.692874     -2.690256      7.889951
  H       3.641155     -1.809113      5.568281
  H       3.732038     -3.450139      4.915343
  H       1.380690     -2.637791      4.865284
  H       1.430666     -2.307256      6.600294
  N      -3.822228     -3.129257      5.217547
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.502004194574
  N      -3.154098     -3.352310      2.404253
  C      -3.479378     -3.985660      1.114583
  C      -3.161848     -5.472286      1.123254
  N      -3.837813     -6.109707      2.250422
  C      -5.261153     -6.358372      2.035541
  C      -6.029258     -6.169222      3.334603
  N      -5.767702     -4.859298      3.954528
  Mo     -3.839615     -4.307807      4.042159
  N      -2.671026     -5.761286      4.800566
  C      -2.050763     -6.645985      3.802939
  C      -3.096786     -7.216941      2.855668
  H      -1.517405     -7.481968      4.277301
  H      -1.286744     -6.100073      3.215933
  H      -3.802411     -7.830925      3.433756
  H      -2.631336     -7.865611      2.086451
  H      -7.097213     -6.289295      3.098962
  H      -5.778371     -6.985133      4.039059
  H      -5.626778     -5.626925      1.301631
  H      -5.444459     -7.370266      1.620689
  H      -2.908515     -3.530297      0.292620
  H      -4.545527     -3.831336      0.859874
  H      -2.078423     -5.601377      1.254738
  H      -3.441590     -5.939280      0.156963
  C      -3.507547     -1.096061      1.421231
  C      -2.551658     -1.995880      2.228229
  C      -2.284334     -1.304598      3.564562
  C      -1.197339     -2.116851      1.470501
  C      -0.157440     -2.999768      2.157516
  C       1.017278     -3.416863      1.267973
  C       0.635331     -4.454066      0.206547
  C       1.784152     -4.681196     -0.796669
  C       3.169924     -4.508912     -0.139989
  C       3.119691     -4.907762      1.336028
  C       2.174829     -3.977954      2.124096
  C      -6.701173     -3.008238      5.373788
  C      -7.003582     -4.239664      4.522502
  C      -7.739611     -5.245069      5.431769
  C      -7.939217     -3.815745      3.354283
  C      -7.368333     -2.718975      2.452211
  C      -8.064667     -2.558778      1.091690
  C      -9.578366     -2.339802      1.195807
  C     -10.171455     -1.905623     -0.159844
  C      -9.433067     -2.551459     -1.352863
  C      -8.844517     -3.906515     -0.956538
  C      -7.768657     -3.735740      0.132956
  C      -2.959520     -5.152728      7.207172
  C      -2.242940     -6.053022      6.199193
  C      -2.641099     -7.504184      6.553591
  C      -0.709381     -5.899177      6.367090
  C      -0.163823     -4.488882      6.150336
  C       1.366990     -4.401563      6.127586
  C       2.017284     -4.900878      7.426260
  C       3.543889     -4.779555      7.394363
  C       3.991091     -3.348966      7.084276
  C       3.354317     -2.844002      5.786880
  C       1.829977     -2.968149      5.832077
  H      -4.471149     -1.012542      1.944943
  H      -3.696319     -1.485625      0.410881
  H      -3.081521     -0.087590      1.316465
  H      -1.761489     -0.356552      3.369612
  H      -1.663083     -1.915845      4.230730
  H      -3.216754     -1.091068      4.099270
  H      -1.374098     -2.478246      0.445664
  H      -0.797803     -1.095902      1.353666
  H      -0.649669     -3.911591      2.539661
  H       0.236887     -2.477458      3.043589
  H       1.382204     -2.515997      0.738941
  H      -0.278508     -4.158732     -0.331504
  H       0.391258     -5.398717      0.725601
  H       1.697447     -5.691812     -1.226854
  H       1.686235     -3.977439     -1.638549
  H       3.492121     -3.456649     -0.212945
  H       3.924129     -5.099310     -0.682037
  H       2.768988     -5.951170      1.410488
  H       4.126055     -4.892915      1.781588
  H       1.748141     -4.525652      2.981404
  H       2.741405     -3.136128      2.553341
  H      -6.115374     -3.272601      6.262896
  H      -6.132424     -2.249614      4.825711
  H      -7.655640     -2.566580      5.696738
  H      -8.595251     -4.753300      5.916340
  H      -7.061141     -5.606527      6.218811
  H      -8.126029     -6.113615      4.881547
  H      -8.892745     -3.483441      3.795739
  H      -8.186544     -4.705362      2.752806
  H      -7.412807     -1.752675      2.979736
  H      -6.297884     -2.924941      2.279048
  H      -7.641806     -1.645222      0.634712
  H      -9.804326     -1.587038      1.968050
  H     -10.055147     -3.275410      1.532684
  H     -10.124669     -0.808811     -0.251226
  H     -11.239654     -2.172955     -0.192744
  H     -10.114191     -2.654641     -2.211108
  H      -8.612808     -1.894931     -1.689042
  H      -9.656847     -4.552431     -0.582165
  H      -8.421374     -4.423231     -1.831601
  H      -6.782807     -3.570701     -0.333164
  H      -7.683477     -4.672034      0.707921
  H      -2.627362     -5.420782      8.220965
  H      -2.761237     -4.090709      7.035003
  H      -4.048309     -5.296475      7.149323
  H      -2.115624     -8.257175      5.949883
  H      -2.400471     -7.705644      7.607390
  H      -3.723632     -7.638140      6.413986
  H      -0.457399     -6.249895      7.380737
  H      -0.199607     -6.593533      5.676759
  H      -0.541346     -3.814774      6.937841
  H      -0.556952     -4.092179      5.198713
  H       1.731196     -5.048226      5.303450
  H       1.619007     -4.304800      8.269004
  H       1.731576     -5.946133      7.620280
  H       3.971711     -5.116226      8.352248
  H       3.942145     -5.457492      6.617928
  H       5.089731     -3.294679      7.021528
  H       3.689333     -2.686861      7.915753
  H       3.646992     -1.798977      5.596197
  H       3.740109     -3.438118      4.939007
  H       1.388476     -2.624671      4.883223
  H       1.432210     -2.301440      6.619410
  N      -3.820238     -3.125541      5.221974
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.502017988157
  N      -3.155142     -3.350798      2.403618
  C      -3.483390     -3.982122      1.113871
  C      -3.167756     -5.469211      1.120820
  N      -3.842264     -6.106039      2.249297
  C      -5.265824     -6.355568      2.035687
  C      -6.032014     -6.165686      3.335854
  N      -5.769046     -4.855312      3.954647
  Mo     -3.840221     -4.306219      4.041782
  N      -2.670946     -5.759764      4.797102
  C      -2.052477     -6.644121      3.798197
  C      -3.100563     -7.213845      2.852383
  H      -1.519223     -7.480879      4.271180
  H      -1.288778     -6.098886      3.210213
  H      -3.805263     -7.827844      3.431595
  H      -2.636947     -7.862150      2.081766
  H      -7.100403     -6.286610      3.102582
  H      -5.779449     -6.981255      4.040169
  H      -5.632613     -5.625064      1.301388
  H      -5.448917     -7.367845      1.621765
  H      -2.913744     -3.526654      0.290973
  H      -4.549973     -3.826825      0.861264
  H      -2.084123     -5.599700      1.249153
  H      -3.451083     -5.935349      0.155214
  C      -3.507420     -1.096391      1.417320
  C      -2.552418     -1.994518      2.227171
  C      -2.287523     -1.300644      3.562717
  C      -1.196835     -2.116080      1.471642
  C      -0.154982     -2.992855      2.163546
  C       1.022313     -3.408575      1.276577
  C       0.645733     -4.453829      0.221039
  C       1.795463     -4.680744     -0.781172
  C       3.180320     -4.496196     -0.126026
  C       3.132981     -4.887192      1.352230
  C       2.183102     -3.958464      2.135577
  C      -6.701403     -2.999489      5.368492
  C      -7.004301     -4.234211      4.521937
  C      -7.739233     -5.236878      5.434739
  C      -7.941329     -3.813824      3.353721
  C      -7.372165     -2.719000      2.448065
  C      -8.071061     -2.562272      1.088519
  C      -9.584580     -2.343138      1.196055
  C     -10.181491     -1.912716     -0.159145
  C      -9.446639     -2.562671     -1.352083
  C      -8.857412     -3.916529     -0.952595
  C      -7.777562     -3.741980      0.132497
  C      -2.959727     -5.150418      7.201549
  C      -2.243412     -6.052872      6.195408
  C      -2.645600     -7.502975      6.549958
  C      -0.709656     -5.902509      6.364508
  C      -0.158654     -4.495185      6.141656
  C       1.372468     -4.413016      6.122671
  C       2.018341     -4.906250      7.425843
  C       3.545549     -4.791261      7.395173
  C       3.998682     -3.364304      7.076862
  C       3.365378     -2.864874      5.775573
  C       1.840577     -2.982720      5.820285
  H      -4.471942     -1.013468      1.939490
  H      -3.693451     -1.487403      0.407101
  H      -3.082217     -0.087611      1.312297
  H      -1.764595     -0.352808      3.366927
  H      -1.666850     -1.910422      4.230613
  H      -3.220914     -1.086454      4.095422
  H      -1.371405     -2.483360      0.448457
  H      -0.799700     -1.094727      1.350446
  H      -0.644449     -3.904838      2.548576
  H       0.236260     -2.465957      3.048302
  H       1.382339     -2.508636      0.742680
  H      -0.269694     -4.165905     -0.318378
  H       0.406649     -5.396608      0.745612
  H       1.714566     -5.694604     -1.204767
  H       1.693233     -3.982965     -1.627496
  H       3.495883     -3.442384     -0.205003
  H       3.937934     -5.085011     -0.665030
  H       2.788416     -5.932201      1.432584
  H       4.139467     -4.863894      1.797135
  H       1.759954     -4.503761      2.996157
  H       2.745095     -3.111042      2.559689
  H      -6.117933     -3.260371      6.260135
  H      -6.130137     -2.244870      4.817526
  H      -7.655620     -2.554393      5.687471
  H      -8.596466     -4.745056      5.916444
  H      -7.060759     -5.593968      6.223742
  H      -8.122998     -6.108253      4.887152
  H      -8.893827     -3.479995      3.796200
  H      -8.190377     -4.705101      2.755168
  H      -7.416402     -1.751500      2.973436
  H      -6.301875     -2.924241      2.273984
  H      -7.649385     -1.649883      0.628233
  H      -9.808480     -1.588306      1.966853
  H     -10.060423     -3.277937      1.536376
  H     -10.134735     -0.816212     -0.254094
  H     -11.249789     -2.180060     -0.188161
  H     -10.130273     -2.668737     -2.207967
  H      -8.627081     -1.907623     -1.692809
  H      -9.668807     -4.560357     -0.572732
  H      -8.437623     -4.436733     -1.827188
  H      -6.793598     -3.578486     -0.338210
  H      -7.690063     -4.676175      0.710448
  H      -2.633856     -5.422237      8.216368
  H      -2.754641     -4.089159      7.032396
  H      -4.048921     -5.288193      7.137939
  H      -2.120259     -8.257629      5.948296
  H      -2.408440     -7.704008      7.604625
  H      -3.728088     -7.634481      6.407421
  H      -0.459750     -6.249282      7.380008
  H      -0.201350     -6.601490      5.677890
  H      -0.536570     -3.815379      6.923961
  H      -0.547187     -4.103128      5.186325
  H       1.736806     -5.065589      5.303322
  H       1.621349     -4.302854      8.263929
  H       1.728357     -5.949079      7.626350
  H       3.970915     -5.123699      8.355617
  H       3.942010     -5.475431      6.623335
  H       5.097598     -3.314693      7.015038
  H       3.698465     -2.695956      7.903843
  H       3.662427     -1.822209      5.578860
  H       3.749443     -3.465840      4.931695
  H       1.401168     -2.642226      4.869440
  H       1.444793     -2.310706      6.604060
  N      -3.818893     -3.125547      5.222978
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.502023890939
  N      -3.153477     -3.355036      2.399901
  C      -3.482405     -3.986942      1.110720
  C      -3.167556     -5.474006      1.118252
  N      -3.842449     -6.109209      2.247612
  C      -5.265906     -6.359204      2.033765
  C      -6.031925     -6.167263      3.333754
  N      -5.768764     -4.856175      3.951169
  Mo     -3.839456     -4.308619      4.038717
  N      -2.669379     -5.761203      4.794447
  C      -2.051943     -6.646488      3.795610
  C      -3.100767     -7.216702      2.851032
  H      -1.518732     -7.483141      4.268832
  H      -1.288438     -6.101903      3.206873
  H      -3.805276     -7.830044      3.431232
  H      -2.637879     -7.865640      2.080464
  H      -7.100468     -6.288521      3.101441
  H      -5.778704     -6.981831      4.038985
  H      -5.632608     -5.629967      1.298162
  H      -5.448394     -7.372190      1.621386
  H      -2.913399     -3.531798      0.287314
  H      -4.549182     -3.832022      0.858989
  H      -2.083981     -5.605175      1.246093
  H      -3.451954     -5.940798      0.153302
  C      -3.504327     -1.100416      1.412113
  C      -2.550632     -1.998923      2.223419
  C      -2.288559     -1.305822      3.559881
  C      -1.193226     -2.120212      1.470708
  C      -0.153991     -2.999694      2.163398
  C       1.026040     -3.413666      1.279288
  C       0.651992     -4.455104      0.219068
  C       1.804946     -4.680262     -0.779820
  C       3.187623     -4.499073     -0.119225
  C       3.134693     -4.894838      1.357607
  C       2.183175     -3.967487      2.140640
  C      -6.698427     -3.000787      5.366886
  C      -7.003133     -4.235139      4.520299
  C      -7.736836     -5.237429      5.434375
  C      -7.942298     -3.813940      3.353943
  C      -7.375768     -2.716582      2.449695
  C      -8.076555     -2.557422      1.091406
  C      -9.590120     -2.339596      1.201511
  C     -10.189424     -1.906898     -0.151908
  C      -9.456102     -2.554327     -1.347189
  C      -8.865277     -3.908442     -0.950897
  C      -7.783375     -3.734537      0.132252
  C      -2.957928     -5.152506      7.198849
  C      -2.241180     -6.054081      6.192399
  C      -2.641500     -7.504618      6.546905
  C      -0.707603     -5.901831      6.361023
  C      -0.158432     -4.493833      6.137533
  C       1.372564     -4.408807      6.121846
  C       2.016780     -4.899950      7.426578
  C       3.543866     -4.781978      7.398724
  C       3.994856     -3.354319      7.080289
  C       3.362786     -2.856849      5.777618
  C       1.838158     -2.977673      5.819902
  H      -4.470534     -1.019379      1.931365
  H      -3.686865     -1.490233      0.400841
  H      -3.079844     -0.091081      1.309774
  H      -1.765081     -0.357989      3.365774
  H      -1.669323     -1.916243      4.228595
  H      -3.223310     -1.092035      4.090470
  H      -1.365699     -2.485869      0.446643
  H      -0.794626     -1.099135      1.352037
  H      -0.645823     -3.912507      2.543381
  H       0.234514     -2.476015      3.051250
  H       1.388657     -2.512387      0.749462
  H      -0.261182     -4.164118     -0.322527
  H       0.410044     -5.399296      0.739653
  H       1.724629     -5.692912     -1.206375
  H       1.706373     -3.980049     -1.624539
  H       3.504391     -3.445299     -0.193630
  H       3.946542     -5.086935     -0.657407
  H       2.788592     -5.939672      1.433321
  H       4.139668     -4.874033      1.806002
  H       1.756344     -4.514992      2.997972
  H       2.744751     -3.122073      2.569220
  H      -6.113434     -3.262161      6.257347
  H      -6.127869     -2.246435      4.814938
  H      -7.651862     -2.555360      5.687723
  H      -8.593797     -4.745643      5.916551
  H      -7.057508     -5.593878      6.222933
  H      -8.120718     -6.109260      4.887669
  H      -8.894321     -3.481616      3.798589
  H      -8.191401     -4.704443      2.754321
  H      -7.420941     -1.750339      2.977269
  H      -6.305310     -2.919715      2.274090
  H      -7.656230     -1.643608      0.632731
  H      -9.813352     -1.586523      1.974169
  H     -10.064716     -3.275514      1.540387
  H     -10.143474     -0.810214     -0.244876
  H     -11.257568     -2.174952     -0.179697
  H     -10.141004     -2.659508     -2.202149
  H      -8.637454     -1.898243     -1.688056
  H      -9.675477     -4.553250     -0.570205
  H      -8.446859     -4.427015     -1.827095
  H      -6.800843     -3.568532     -0.340481
  H      -7.693218     -4.669807      0.708025
  H      -2.631481     -5.424159      8.213579
  H      -2.753952     -4.091110      7.029698
  H      -4.046936     -5.291309      7.135334
  H      -2.116160     -8.258218      5.943998
  H      -2.402879     -7.706022      7.601178
  H      -3.724024     -7.637030      6.405540
  H      -0.457332     -6.247683      7.376731
  H      -0.198485     -6.600380      5.674646
  H      -0.539342     -3.813823      6.918182
  H      -0.545262     -4.103569      5.180717
  H       1.740127     -5.060856      5.303549
  H       1.616957     -4.296718      8.263406
  H       1.728580     -5.943243      7.627169
  H       3.967987     -5.112893      8.360220
  H       3.943049     -5.465839      6.628047
  H       5.093759     -3.302642      7.020280
  H       3.691775     -2.686130      7.906323
  H       3.658044     -1.813660      5.581021
  H       3.749426     -3.457421      4.934664
  H       1.399796     -2.638018      4.868249
  H       1.439943     -2.306465      6.603110
  N      -3.817543     -3.127085      5.219075
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.502028809893
  N      -3.154905     -3.353622      2.404056
  C      -3.484145     -3.983674      1.114200
  C      -3.169274     -5.470661      1.119503
  N      -3.844445     -6.106864      2.248322
  C      -5.267465     -6.358016      2.033237
  C      -6.033983     -6.166816      3.333017
  N      -5.771690     -4.855858      3.951066
  Mo     -3.842243     -4.308714      4.041448
  N      -2.669655     -5.760318      4.794978
  C      -2.052867     -6.644520      3.794603
  C      -3.102165     -7.214537      2.850527
  H      -1.518982     -7.481341      4.266781
  H      -1.290001     -6.099088      3.205900
  H      -3.806070     -7.828473      3.430866
  H      -2.639590     -7.862779      2.079149
  H      -7.102486     -6.288512      3.100847
  H      -5.780042     -6.981359      4.037989
  H      -5.634294     -5.629074      1.297384
  H      -5.448482     -7.371156      1.620701
  H      -2.915800     -3.526804      0.291316
  H      -4.551164     -3.829079      0.863492
  H      -2.085758     -5.602336      1.246952
  H      -3.454225     -5.936347      0.154226
  C      -3.503859     -1.096765      1.419971
  C      -2.550837     -1.998049      2.229142
  C      -2.286546     -1.307528      3.566536
  C      -1.194506     -2.120470      1.474674
  C      -0.156169     -3.003131      2.164842
  C       1.023349     -3.415994      1.279574
  C       0.648104     -4.455634      0.217982
  C       1.800355     -4.680299     -0.781854
  C       3.183431     -4.500365     -0.121829
  C       3.131213     -4.898339      1.354465
  C       2.180737     -3.971517      2.139442
  C      -6.701311     -3.000554      5.366105
  C      -7.006216     -4.235153      4.519820
  C      -7.740409     -5.236571      5.434466
  C      -7.944942     -3.814260      3.352840
  C      -7.377699     -2.716946      2.449049
  C      -8.076240     -2.558337      1.089548
  C      -9.589950     -2.340102      1.197122
  C     -10.187140     -1.908311     -0.157518
  C      -9.452412     -2.557217     -1.351172
  C      -8.862472     -3.911069     -0.952583
  C      -7.781559     -3.735742      0.131273
  C      -2.952163     -5.152947      7.200800
  C      -2.238110     -6.053701      6.191760
  C      -2.637158     -7.504469      6.546582
  C      -0.704148     -5.901679      6.356990
  C      -0.154615     -4.494048      6.131728
  C       1.376476     -4.408798      6.120168
  C       2.017185     -4.897344      7.427561
  C       3.544355     -4.779142      7.403697
  C       3.996072     -3.352032      7.083700
  C       3.367286     -2.857031      5.778496
  C       1.842539     -2.978041      5.817072
  H      -4.470279     -1.016741      1.938887
  H      -3.686190     -1.483879      0.407614
  H      -3.078753     -0.087450      1.320511
  H      -1.760682     -0.360797      3.373637
  H      -1.668583     -1.920691      4.233948
  H      -3.220731     -1.092297      4.097503
  H      -1.369004     -2.484817      0.450484
  H      -0.794013     -1.100070      1.356783
  H      -0.649532     -3.916414      2.541669
  H       0.232677     -2.482648      3.054327
  H       1.385827     -2.514007      0.750901
  H      -0.265161     -4.163034     -0.322570
  H       0.405891     -5.400454      0.737219
  H       1.719508     -5.692651     -1.208985
  H       1.701563     -3.979426     -1.625964
  H       3.500397     -3.446565     -0.194782
  H       3.941842     -5.087725     -0.661243
  H       2.784525     -5.943053      1.428788
  H       4.136502     -4.878617      1.802161
  H       1.754221     -4.519790      2.996410
  H       2.743246     -3.127012      2.568496
  H      -6.115964     -3.261784      6.256315
  H      -6.130926     -2.246550      4.813525
  H      -7.654564     -2.554960      5.687166
  H      -8.598199     -4.744594      5.914885
  H      -7.061820     -5.591556      6.224317
  H      -8.123100     -6.109460      4.888658
  H      -8.897170     -3.481734      3.796885
  H      -8.193383     -4.704828      2.753191
  H      -7.424610     -1.750636      2.976304
  H      -6.306703     -2.919409      2.275409
  H      -7.655042     -1.644691      0.631345
  H      -9.814074     -1.586403      1.968862
  H     -10.065197     -3.275740      1.535748
  H     -10.140614     -0.811757     -0.251392
  H     -11.255307     -2.176091     -0.186525
  H     -10.136109     -2.663196     -2.206975
  H      -8.633001     -1.901837     -1.691499
  H      -9.673211     -4.555027     -0.571647
  H      -8.443307     -4.430855     -1.827681
  H      -6.799009     -3.569173     -0.341113
  H      -7.691095     -4.670671      0.707575
  H      -2.621852     -5.424233      8.214402
  H      -2.750077     -4.091410      7.030851
  H      -4.041199     -5.293010      7.140917
  H      -2.113711     -8.257330      5.941175
  H      -2.395142     -7.706802      7.599873
  H      -3.720101     -7.636731      6.408532
  H      -0.452355     -6.246814      7.372546
  H      -0.196499     -6.600831      5.670142
  H      -0.537783     -3.812530      6.909925
  H      -0.538530     -4.105783      5.172867
  H       1.746665     -5.062049      5.304066
  H       1.614916     -4.292555      8.262059
  H       1.728813     -5.940352      7.629287
  H       3.965748     -5.107987      8.367076
  H       3.945709     -5.464442      6.635468
  H       5.095094     -3.300416      7.026345
  H       3.690660     -2.682379      7.907660
  H       3.662815     -1.814095      5.580995
  H       3.756186     -3.458941      4.937593
  H       1.406882     -2.639788      4.863689
  H       1.442377     -2.305785      6.598352
  N      -3.821741     -3.128565      5.223373
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.502031431137
  N      -3.157307     -3.352160      2.405369
  C      -3.488422     -3.980687      1.115295
  C      -3.173694     -5.467785      1.118514
  N      -3.847319     -6.104756      2.247938
  C      -5.270226     -6.357119      2.033660
  C      -6.035907     -6.166116      3.333932
  N      -5.773796     -4.854923      3.951408
  Mo     -3.844124     -4.308060      4.042471
  N      -2.668251     -5.758450      4.792751
  C      -2.052967     -6.642041      3.790902
  C      -3.103655     -7.212378      2.848607
  H      -1.517832     -7.478601      4.262109
  H      -1.291335     -6.095985      3.201225
  H      -3.806294     -7.826644      3.430118
  H      -2.642208     -7.860316      2.076302
  H      -7.104611     -6.288324      3.102953
  H      -5.780786     -6.980318      4.038847
  H      -5.638010     -5.628844      1.297646
  H      -5.450520     -7.370600      1.621709
  H      -2.921351     -3.522689      0.292217
  H      -4.555883     -3.825986      0.866401
  H      -2.090072     -5.600037      1.244033
  H      -3.460531     -5.932614      0.153420
  C      -3.503188     -1.093995      1.422867
  C      -2.551499     -1.997330      2.231344
  C      -2.285977     -1.308095      3.569182
  C      -1.195639     -2.121293      1.476485
  C      -0.158480     -3.005861      2.165962
  C       1.021613     -3.417570      1.280853
  C       0.646724     -4.456412      0.218322
  C       1.799243     -4.680568     -0.781372
  C       3.182114     -4.500457     -0.121008
  C       3.129746     -4.899586      1.354979
  C       2.179071     -3.973387      2.140479
  C      -6.704381     -2.999101      5.365378
  C      -7.008473     -4.234326      4.519635
  C      -7.742714     -5.235615      5.434341
  C      -7.946999     -3.814382      3.352031
  C      -7.379352     -2.717729      2.447679
  C      -8.077139     -2.559940      1.087710
  C      -9.590612     -2.339737      1.194638
  C     -10.187054     -1.909129     -0.160703
  C      -9.453296     -2.561088     -1.353299
  C      -8.865108     -3.915005     -0.952253
  C      -7.783462     -3.738643      0.130636
  C      -2.945814     -5.151957      7.199502
  C      -2.234222     -6.052651      6.188594
  C      -2.633293     -7.503383      6.543742
  C      -0.699846     -5.901597      6.351376
  C      -0.149379     -4.494448      6.125563
  C       1.381857     -4.409262      6.119431
  C       2.018167     -4.896903      7.429273
  C       3.545454     -4.779041      7.410289
  C       3.998670     -3.352334      7.090576
  C       3.373961     -2.857976      5.783178
  C       1.849052     -2.978621      5.817266
  H      -4.470258     -1.014635      1.940652
  H      -3.684421     -1.478938      0.409466
  H      -3.077428     -0.084730      1.326088
  H      -1.758378     -0.362214      3.376922
  H      -1.669158     -1.922916      4.236060
  H      -3.219876     -1.091646      4.100097
  H      -1.371070     -2.485244      0.452323
  H      -0.793531     -1.101514      1.358765
  H      -0.652930     -3.919568      2.540231
  H       0.229473     -2.487572      3.057058
  H       1.383822     -2.515047      0.752931
  H      -0.266365     -4.163227     -0.322166
  H       0.404321     -5.401614      0.736777
  H       1.718827     -5.692963     -1.208476
  H       1.700459     -3.979721     -1.625486
  H       3.498615     -3.446461     -0.193037
  H       3.940867     -5.087111     -0.660693
  H       2.783124     -5.944369      1.428412
  H       4.134969     -4.880015      1.802809
  H       1.752744     -4.522127      2.997217
  H       2.741601     -3.129072      2.569871
  H      -6.119406     -3.259712      6.255967
  H      -6.133908     -2.245334      4.812540
  H      -7.657898     -2.553566      5.685700
  H      -8.601678     -4.744096      5.913086
  H      -7.064783     -5.589080      6.225421
  H      -8.123681     -6.109581      4.888956
  H      -8.899294     -3.481417      3.795566
  H      -8.195160     -4.705397      2.753018
  H      -7.426795     -1.751068      2.974245
  H      -6.308206     -2.920224      2.274856
  H      -7.654749     -1.647169      0.628847
  H      -9.813864     -1.584667      1.965268
  H     -10.067045     -3.274355      1.534403
  H     -10.138833     -0.812808     -0.256302
  H     -11.255610     -2.175370     -0.189289
  H     -10.137114     -2.667651     -2.208920
  H      -8.632922     -1.907471     -1.694691
  H      -9.676557     -4.556948     -0.569458
  H      -8.447034     -4.437212     -1.826414
  H      -6.801367     -3.572782     -0.342916
  H      -7.692735     -4.672955      0.707876
  H      -2.613751     -5.423897      8.212302
  H      -2.743559     -4.090420      7.029576
  H      -4.035048     -5.291331      7.141514
  H      -2.112569     -8.256144      5.935883
  H      -2.387878     -7.706834      7.596006
  H      -3.716807     -7.634558      6.409266
  H      -0.447301     -6.246567      7.366783
  H      -0.193415     -6.601323      5.664182
  H      -0.535348     -3.811674      6.901260
  H      -0.529568     -4.107642      5.164678
  H       1.755066     -5.062890      5.305003
  H       1.613248     -4.291368      8.261944
  H       1.729109     -5.939721      7.630859
  H       3.963576     -5.107154      8.375331
  H       3.949067     -5.465086      6.643925
  H       5.097865     -3.301191      7.036476
  H       3.690912     -2.682000      7.913096
  H       3.670328     -1.815212      5.586065
  H       3.765182     -3.460419      4.943726
  H       1.416558     -2.640334      4.862509
  H       1.446833     -2.306170      6.597305
  N      -3.823257     -3.129098      5.225582
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655493-q2JL/orca E -5892.502031822190
  N      -3.158358     -3.351996      2.406407
  C      -3.489646     -3.979999      1.116040
  C      -3.174928     -5.467173      1.118552
  N      -3.848174     -6.104681      2.247956
  C      -5.271116     -6.357116      2.033712
  C      -6.037027     -6.166315      3.333873
  N      -5.774834     -4.855224      3.951653
  Mo     -3.845104     -4.308361      4.043251
  N      -2.667847     -5.758320      4.792229
  C      -2.053131     -6.641964      3.790083
  C      -3.104248     -7.212393      2.848310
  H      -1.517603     -7.478341      4.261161
  H      -1.291937     -6.095681      3.200067
  H      -3.806682     -7.826547      3.430182
  H      -2.643199     -7.860442      2.075874
  H      -7.105689     -6.288171      3.102558
  H      -5.782319     -6.980764      4.038644
  H      -5.638874     -5.628819      1.297715
  H      -5.451435     -7.370596      1.621734
  H      -2.922527     -3.521636      0.293184
  H      -4.557109     -3.825055      0.867223
  H      -2.091275     -5.599629      1.243679
  H      -3.462059     -5.931579      0.153345
  C      -3.502209     -1.093396      1.424498
  C      -2.551348     -1.997634      2.232904
  C      -2.285485     -1.308726      3.570869
  C      -1.195645     -2.122345      1.477980
  C      -0.158729     -3.007320      2.167220
  C       1.021686     -3.418155      1.282074
  C       0.647198     -4.456739      0.219135
  C       1.799804     -4.680218     -0.780643
  C       3.182626     -4.499737     -0.120281
  C       3.130429     -4.899400      1.355566
  C       2.179548     -3.973683      2.141378
  C      -6.705492     -2.999149      5.365165
  C      -7.009587     -4.234349      4.519434
  C      -7.744455     -5.235397      5.433985
  C      -7.947645     -3.814329      3.351457
  C      -7.379134     -2.718412      2.446720
  C      -8.076836     -2.560574      1.086731
  C      -9.589958     -2.338077      1.193806
  C     -10.186092     -1.907730     -0.161741
  C      -9.453855     -2.562015     -1.353990
  C      -8.867507     -3.916382     -0.951729
  C      -7.784973     -3.740314      0.130273
  C      -2.944159     -5.151959      7.199278
  C      -2.233346     -6.052801      6.187879
  C      -2.632579     -7.503459      6.543252
  C      -0.698776     -5.901994      6.349816
  C      -0.148379     -4.494911      6.123819
  C       1.382870     -4.409213      6.118749
  C       2.018815     -4.896186      7.429001
  C       3.546074     -4.777882      7.410515
  C       3.999142     -3.351255      7.090228
  C       3.374577     -2.857472      5.782547
  C       1.849695     -2.978478      5.816394
  H      -4.469679     -1.014065      1.941590
  H      -3.682896     -1.477309      0.410596
  H      -3.075979     -0.084206      1.328968
  H      -1.757391     -0.363081      3.378780
  H      -1.669114     -1.923996      4.237694
  H      -3.219304     -1.091885      4.101776
  H      -1.371512     -2.486132      0.453808
  H      -0.792995     -1.102775      1.360161
  H      -0.653155     -3.921359      2.540646
  H       0.228691     -2.489694      3.058945
  H       1.383425     -2.515292      0.754398
  H      -0.265984     -4.163680     -0.321264
  H       0.405051     -5.402223      0.737247
  H       1.719769     -5.692583     -1.207914
  H       1.700754     -3.979286     -1.624663
  H       3.498692     -3.445571     -0.191904
  H       3.941625     -5.085853     -0.660216
  H       2.784060     -5.944301      1.428656
  H       4.135648     -4.879729      1.803415
  H       1.753705     -4.522677      2.998181
  H       2.741942     -3.129251      2.570760
  H      -6.120673     -3.259969      6.255825
  H      -6.134809     -2.245370      4.812519
  H      -7.659025     -2.553541      5.685336
  H      -8.603303     -4.743426      5.912512
  H      -7.066881     -5.589115      6.225268
  H      -8.125763     -6.109257      4.888678
  H      -8.899927     -3.480765      3.794555
  H      -8.195975     -4.705521      2.752739
  H      -7.425825     -1.751500      2.972914
  H      -6.308205     -2.921930      2.273906
  H      -7.653163     -1.648680      0.627276
  H      -9.811885     -1.581990      1.963842
  H     -10.067700     -3.271679      1.534587
  H     -10.136001     -0.811570     -0.258364
  H     -11.255130     -2.172123     -0.189713
  H     -10.138192     -2.668364     -2.209229
  H      -8.632614     -1.909981     -1.696371
  H      -9.679711     -4.556621     -0.567663
  H      -8.450728     -4.440341     -1.825465
  H      -6.803076     -3.575575     -0.344134
  H      -7.694620     -4.674381      0.707960
  H      -2.611423     -5.423909      8.211824
  H      -2.741930     -4.090419      7.029107
  H      -4.033479     -5.291085      7.142101
  H      -2.113562     -8.256351      5.934050
  H      -2.385051     -7.707488      7.594914
  H      -3.716459     -7.633982      6.411017
  H      -0.445865     -6.246980      7.365124
  H      -0.192700     -6.601805      5.662444
  H      -0.535220     -3.811780      6.898766
  H      -0.527853     -4.108655      5.162487
  H       1.756828     -5.062875      5.304672
  H       1.613371     -4.290494      8.261323
  H       1.730077     -5.939032      7.630857
  H       3.963922     -5.105418      8.375881
  H       3.950129     -5.464249      6.644654
  H       5.098346     -3.299999      7.036317
  H       3.691152     -2.680581      7.912402
  H       3.670749     -1.814706      5.585139
  H       3.766026     -3.460103      4.943291
  H       1.417371     -2.640435      4.861468
  H       1.447144     -2.305988      6.596240
  N      -3.824222     -3.129979      5.226906
