122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.932399296128
  N      -3.166681      4.638943      5.419513
  Mo     -3.169174      2.991449      4.098865
  N      -4.163773      1.586764      5.462005
  C      -3.204612      0.948862      6.344968
  C      -2.223022      2.002465      6.805646
  N      -1.533049      2.670764      5.647634
  C      -1.015285      4.005197      6.088577
  C      -2.195351      4.912889      6.435971
  C      -0.407187      1.791453      5.144583
  C      -0.674168      1.296164      3.717956
  N      -2.102690      1.242235      3.601635
  H      -1.855585      5.965216      6.419875
  H      -2.574998      4.722713      7.458901
  H      -0.464229      4.424502      5.236772
  H      -0.322239      3.881376      6.938173
  H      -0.192923      0.312345      3.567470
  H      -0.241331      1.999633      2.982820
  H      -0.326774      0.937716      5.829988
  H       0.533128      2.355807      5.198558
  H      -3.692532      0.535562      7.247783
  H      -2.672501      0.106990      5.856426
  H      -2.786175      2.769382      7.348767
  H      -1.456849      1.588751      7.482320
  C     -10.312326     -0.246613      6.397072
  C      -9.582406      1.013745      6.814789
  O     -10.077303      2.130609      6.639535
  N      -8.370853      0.792814      7.420757
  C      -7.499554      1.731888      7.986675
  C      -6.332472      1.240584      8.598907
  C      -5.432106      2.109111      9.205147
  C      -5.702003      3.471665      9.216097
  F      -4.779495      4.300418      9.774517
  C      -6.842682      4.000407      8.603265
  C      -7.103319      5.477834      8.581030
  O      -6.918452      6.179172      9.564869
  C      -7.556048      6.073974      7.242987
  C      -6.663874      5.583910      6.129201
  C      -7.190116      4.974469      4.975806
  C      -6.325881      4.330972      4.094587
  N      -5.004435      4.305707      4.290818
  C      -4.472906      4.932067      5.394365
  C      -5.284110      5.612650      6.319567
  C      -7.731471      3.114765      7.974867
  C      -2.635645     -4.892206      7.600092
  C      -2.839237     -4.328774      6.210363
  O      -3.579223     -3.367809      5.999801
  N      -2.144525     -4.979265      5.216474
  C      -2.106089     -4.691017      3.837382
  C      -1.007767     -5.178527      3.106804
  C      -0.912033     -4.956945      1.738502
  C      -1.908981     -4.227018      1.102351
  F      -1.802989     -4.054571     -0.243133
  C      -3.019159     -3.729408      1.791223
  C      -4.154818     -2.994231      1.133088
  O      -5.304617     -3.215283      1.482997
  C      -3.838627     -1.895293      0.116286
  C      -3.820874     -0.591345      0.883691
  C      -4.936622      0.265866      0.851479
  C      -4.948409      1.394729      1.664023
  N      -3.940151      1.663569      2.496750
  C      -2.856312      0.825017      2.565332
  C      -2.743990     -0.290365      1.717018
  C      -3.110904     -3.982856      3.170023
  C      -5.904814     -6.248569     13.237539
  C      -5.826429     -6.609890     11.768541
  O      -5.442572     -7.715014     11.388732
  N      -6.226427     -5.605576     10.912632
  C      -6.284834     -5.613652      9.508757
  C      -6.047938     -6.762356      8.729283
  C      -6.132032     -6.677963      7.342071
  C      -6.435341     -5.468393      6.729817
  F      -6.516735     -5.460167      5.375787
  C      -6.675428     -4.302566      7.472496
  C      -6.975354     -2.944837      6.909839
  O      -7.417864     -2.075601      7.662246
  C      -6.690723     -2.678347      5.447532
  C      -6.562607     -1.221557      5.101762
  C      -7.539510     -0.560019      4.349379
  C      -7.319355      0.786443      4.058744
  N      -6.242034      1.474178      4.428981
  C      -5.269615      0.846873      5.148631
  C      -5.432540     -0.519115      5.512076
  C      -6.601152     -4.412651      8.868403
  H     -10.622741     -0.143372      5.349464
  H      -9.714293     -1.158214      6.514183
  H     -11.223697     -0.332796      7.006648
  H      -8.037597     -0.177164      7.436129
  H      -6.130006      0.168174      8.579934
  H      -4.514437      1.741325      9.665290
  H      -7.523065      7.166886      7.356845
  H      -8.601266      5.787540      7.046336
  H      -8.265349      4.942110      4.802984
  H      -6.700532      3.799253      3.221782
  H      -4.841987      6.045112      7.218494
  H      -8.622356      3.488518      7.477991
  H      -2.345424     -4.072861      8.270900
  H      -3.595746     -5.288735      7.959937
  H      -1.882612     -5.689029      7.652726
  H      -1.506216     -5.708115      5.522106
  H      -0.222139     -5.739244      3.618082
  H      -0.076536     -5.347278      1.157383
  H      -2.874355     -2.069448     -0.374033
  H      -4.639061     -1.886621     -0.634497
  H      -5.789054      0.046776      0.210093
  H      -5.785088      2.093046      1.664541
  H      -1.869782     -0.939861      1.775461
  H      -3.973707     -3.604193      3.710503
  H      -6.653982     -6.895149     13.715985
  H      -4.935826     -6.468850     13.704290
  H      -6.168603     -5.199950     13.426197
  H      -6.498668     -4.728337     11.347264
  H      -5.801951     -7.701677      9.217010
  H      -5.965959     -7.557881      6.719892
  H      -7.494883     -3.158235      4.863221
  H      -5.768330     -3.213528      5.183923
  H      -8.434802     -1.074449      3.998978
  H      -8.067499      1.348998      3.485867
  H      -4.654847     -1.051726      6.058100
  H      -6.793588     -3.506145      9.446850
  N      -2.212098      3.878904      2.847319
  N      -1.499248      4.196486      1.880639
  H      -1.492508      5.221377      1.720042
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.937045353448
  N      -3.171459      4.627902      5.401278
  Mo     -3.163602      2.981011      4.092602
  N      -4.160963      1.578585      5.445501
  C      -3.207320      0.946396      6.343094
  C      -2.234884      2.005931      6.809690
  N      -1.535780      2.671392      5.654285
  C      -1.022112      4.009431      6.092576
  C      -2.207216      4.913326      6.423399
  C      -0.403113      1.790677      5.165504
  C      -0.660980      1.289706      3.741413
  N      -2.090439      1.234945      3.614711
  H      -1.876169      5.966640      6.400865
  H      -2.598872      4.730286      7.441040
  H      -0.463140      4.425897      5.244442
  H      -0.337795      3.891006      6.947968
  H      -0.182071      0.305347      3.598308
  H      -0.222410      1.987580      3.005377
  H      -0.327570      0.941225      5.855551
  H       0.535669      2.355748      5.223697
  H      -3.708653      0.538771      7.239218
  H      -2.672284      0.105171      5.865146
  H      -2.805195      2.772406      7.345728
  H      -1.474879      1.597737      7.493912
  C     -10.246084     -0.279216      6.491541
  C      -9.512846      0.992057      6.866376
  O      -9.979855      2.104500      6.609502
  N      -8.320723      0.791432      7.518906
  C      -7.461037      1.754347      8.059999
  C      -6.297174      1.296750      8.705420
  C      -5.411258      2.196142      9.287943
  C      -5.694273      3.555644      9.245158
  F      -4.787516      4.413737      9.783210
  C      -6.834601      4.049540      8.603007
  C      -7.115266      5.521657      8.535976
  O      -6.941887      6.253240      9.497271
  C      -7.573130      6.076359      7.179559
  C      -6.675256      5.568563      6.080551
  C      -7.190879      4.941612      4.930798
  C      -6.321369      4.295397      4.057599
  N      -5.001037      4.280776      4.263516
  C      -4.480866      4.921195      5.363315
  C      -5.296738      5.606642      6.275928
  C      -7.704957      3.133519      7.993513
  C      -2.789794     -4.751734      7.671389
  C      -2.941191     -4.217944      6.263945
  O      -3.635670     -3.231264      6.011838
  N      -2.251675     -4.919875      5.302609
  C      -2.181188     -4.671317      3.917344
  C      -1.079005     -5.195560      3.217837
  C      -0.952504     -5.003425      1.847237
  C      -1.922944     -4.267916      1.176867
  F      -1.788036     -4.120566     -0.168185
  C      -3.038677     -3.740612      1.834067
  C      -4.150066     -3.000956      1.145091
  O      -5.308500     -3.191835      1.481612
  C      -3.801860     -1.912119      0.125798
  C      -3.785413     -0.607284      0.888163
  C      -4.898726      0.255358      0.839895
  C      -4.919441      1.384253      1.647769
  N      -3.916612      1.650943      2.490677
  C      -2.835719      0.810546      2.572610
  C      -2.716900     -0.307863      1.732121
  C      -3.161313     -3.964069      3.215065
  C      -5.779475     -6.359549     13.131286
  C      -5.744293     -6.692402     11.654371
  O      -5.384150     -7.792880     11.241454
  N      -6.154524     -5.666811     10.827015
  C      -6.250638     -5.653586      9.426486
  C      -6.052539     -6.796492      8.626949
  C      -6.174355     -6.696023      7.243756
  C      -6.474482     -5.475294      6.653858
  F      -6.595851     -5.448547      5.302611
  C      -6.673162     -4.314040      7.415854
  C      -6.961609     -2.948984      6.873409
  O      -7.364514     -2.071817      7.639308
  C      -6.706011     -2.675836      5.405628
  C      -6.571947     -1.216838      5.073386
  C      -7.549717     -0.538015      4.338665
  C      -7.327432      0.811926      4.058232
  N      -6.242814      1.488260      4.424395
  C      -5.275531      0.844864      5.132924
  C      -5.437320     -0.522153      5.484226
  C      -6.564496     -4.440133      8.808937
  H     -10.518853     -0.228679      5.429349
  H      -9.667141     -1.191449      6.679922
  H     -11.179143     -0.320091      7.071516
  H      -7.998107     -0.178783      7.596988
  H      -6.084415      0.226204      8.730707
  H      -4.497809      1.854523      9.776068
  H      -7.548884      7.171877      7.263996
  H      -8.615352      5.777089      6.988148
  H      -8.264382      4.907087      4.749620
  H      -6.688244      3.757880      3.185735
  H      -4.860261      6.052523      7.170773
  H      -8.597010      3.479287      7.477844
  H      -2.480639     -3.927555      8.327736
  H      -3.772690     -5.100318      8.020247
  H      -2.071293     -5.576238      7.760772
  H      -1.642907     -5.660130      5.640379
  H      -0.313346     -5.758911      3.755580
  H      -0.113117     -5.420345      1.290794
  H      -2.831175     -2.099142     -0.346598
  H      -4.589268     -1.898643     -0.638154
  H      -5.743430      0.037836      0.188402
  H      -5.753601      2.085084      1.635837
  H      -1.844198     -0.957864      1.800431
  H      -4.030295     -3.565106      3.728718
  H      -6.523379     -7.006981     13.616565
  H      -4.801360     -6.600515     13.567658
  H      -6.025674     -5.311986     13.347645
  H      -6.404148     -4.793939     11.283425
  H      -5.808276     -7.744991      9.097432
  H      -6.041330     -7.571817      6.607996
  H      -7.526073     -3.141496      4.833223
  H      -5.794237     -3.216414      5.118336
  H      -8.450571     -1.042963      3.990825
  H      -8.078188      1.383137      3.499749
  H      -4.658827     -1.062564      6.021570
  H      -6.726440     -3.537938      9.402835
  N      -2.200158      3.874705      2.841537
  N      -1.475210      4.193672      1.900171
  H      -1.626408      5.174999      1.594041
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.940183555275
  N      -3.150295      4.620427      5.426439
  Mo     -3.151520      2.992149      4.117911
  N      -4.133329      1.586636      5.455061
  C      -3.175950      0.948245      6.349062
  C      -2.204921      2.004712      6.822226
  N      -1.510743      2.677344      5.667807
  C      -0.994806      4.014199      6.109995
  C      -2.181252      4.908861      6.446555
  C      -0.377445      1.799645      5.170094
  C      -0.645753      1.309265      3.747243
  N      -2.078577      1.255653      3.630166
  H      -1.862371      5.964195      6.424014
  H      -2.576327      4.722448      7.460077
  H      -0.438256      4.436117      5.262921
  H      -0.308493      3.892570      6.961218
  H      -0.173320      0.325074      3.593730
  H      -0.210451      2.008570      3.011555
  H      -0.298744      0.947379      5.855146
  H       0.560857      2.364214      5.226616
  H      -3.682154      0.537328      7.237736
  H      -2.650068      0.109982      5.861673
  H      -2.773850      2.766109      7.366717
  H      -1.443811      1.592604      7.500213
  C     -10.426008     -0.183931      6.307171
  C      -9.626800      1.037676      6.708986
  O     -10.048968      2.179115      6.512406
  N      -8.427966      0.761375      7.326373
  C      -7.527300      1.667747      7.898494
  C      -6.363003      1.148115      8.496403
  C      -5.444222      1.993335      9.110779
  C      -5.693392      3.360440      9.148355
  F      -4.755999      4.165894      9.712025
  C      -6.833445      3.914517      8.556466
  C      -7.085829      5.393449      8.569164
  O      -6.891411      6.076547      9.558629
  C      -7.551708      6.011552      7.240779
  C      -6.659501      5.537001      6.126391
  C      -7.171568      4.927274      4.966201
  C      -6.304380      4.290128      4.085409
  N      -4.983476      4.277975      4.294709
  C      -4.466322      4.913355      5.396295
  C      -5.279401      5.581990      6.315757
  C      -7.736032      3.054414      7.913542
  C      -2.710103     -4.811029      7.617835
  C      -2.875531     -4.260219      6.220001
  O      -3.565515     -3.262850      5.986307
  N      -2.207715     -4.956303      5.241477
  C      -2.156897     -4.687246      3.859654
  C      -1.069643     -5.204829      3.131828
  C      -0.965298     -4.989239      1.762849
  C      -1.943259     -4.237218      1.122430
  F      -1.832837     -4.061519     -0.219983
  C      -3.045342     -3.717918      1.808504
  C      -4.162413     -2.963124      1.152224
  O      -5.318022     -3.147789      1.498797
  C      -3.821309     -1.867735      0.133338
  C      -3.793362     -0.570785      0.904265
  C      -4.907028      0.295938      0.869664
  C      -4.923079      1.418485      1.680494
  N      -3.909473      1.675446      2.518225
  C      -2.830668      0.833365      2.587109
  C      -2.718046     -0.279250      1.742121
  C      -3.145431     -3.963989      3.187366
  C      -5.795681     -6.310670     13.239615
  C      -5.745282     -6.634218     11.761956
  O      -5.373890     -7.727730     11.343515
  N      -6.156287     -5.605718     10.934719
  C      -6.241423     -5.591475      9.534930
  C      -6.033259     -6.735481      8.737430
  C      -6.144126     -6.639762      7.353125
  C      -6.443743     -5.421881      6.758584
  F      -6.551131     -5.393680      5.405455
  C      -6.650656     -4.259384      7.516909
  C      -6.934981     -2.903021      6.963275
  O      -7.330980     -2.009547      7.714365
  C      -6.689801     -2.652988      5.486472
  C      -6.553726     -1.200268      5.133614
  C      -7.530032     -0.521146      4.398480
  C      -7.309747      0.827019      4.098835
  N      -6.220021      1.501113      4.449660
  C      -5.259047      0.853995      5.155988
  C      -5.414439     -0.503041      5.526168
  C      -6.552742     -4.379630      8.912466
  H     -10.728712     -0.079671      5.257374
  H      -9.884745     -1.127964      6.444399
  H     -11.343119     -0.206991      6.912524
  H      -8.142059     -0.222792      7.351860
  H      -6.178291      0.072281      8.465980
  H      -4.533169      1.603064      9.566011
  H      -7.519006      7.103074      7.362865
  H      -8.596278      5.724997      7.045094
  H      -8.244893      4.891917      4.785195
  H      -6.670041      3.764196      3.207123
  H      -4.841833      6.019420      7.214017
  H      -8.629912      3.449051      7.437089
  H      -2.384918     -3.997848      8.280263
  H      -3.690446     -5.155823      7.976245
  H      -1.998216     -5.642603      7.687540
  H      -1.601826     -5.707598      5.560644
  H      -0.298149     -5.781874      3.645909
  H      -0.137883     -5.400661      1.184887
  H      -2.856478     -2.056269     -0.350574
  H      -4.616834     -1.845841     -0.621517
  H      -5.755730      0.084099      0.221941
  H      -5.755721      2.120819      1.677816
  H      -1.845972     -0.930528      1.800313
  H      -4.003935     -3.571249      3.723154
  H      -6.538797     -6.966733     13.714249
  H      -4.819784     -6.547414     13.683070
  H      -6.051841     -5.266383     13.460225
  H      -6.415241     -4.736365     11.392605
  H      -5.789223     -7.682000      9.212050
  H      -6.003038     -7.516877      6.720998
  H      -7.514442     -3.122763      4.925694
  H      -5.779445     -3.198099      5.201542
  H      -8.434996     -1.025661      4.062237
  H      -8.061604      1.393024      3.538937
  H      -4.634393     -1.036890      6.066834
  H      -6.721185     -3.476977      9.503377
  N      -2.192927      3.910296      2.862033
  N      -1.476816      4.247922      1.942829
  H      -1.781751      5.127804      1.477299
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.942112708696
  N      -3.179983      4.603026      5.412725
  Mo     -3.176874      2.981479      4.115761
  N      -4.165824      1.580979      5.427373
  C      -3.220904      0.939879      6.332872
  C      -2.254662      1.992554      6.822769
  N      -1.547053      2.665321      5.677050
  C      -1.031988      4.001984      6.121866
  C      -2.219501      4.899479      6.440723
  C      -0.410009      1.785632      5.189288
  C      -0.669139      1.298507      3.764443
  N      -2.102142      1.247713      3.641113
  H      -1.904178      5.956038      6.413375
  H      -2.631035      4.719821      7.449228
  H      -0.464241      4.419551      5.280185
  H      -0.355017      3.880034      6.980807
  H      -0.201442      0.311593      3.611581
  H      -0.226147      1.995913      3.031079
  H      -0.339083      0.932956      5.875029
  H       0.528470      2.349161      5.254554
  H      -3.744679      0.526762      7.210058
  H      -2.695164      0.100285      5.842707
  H      -2.827846      2.752720      7.364269
  H      -1.501513      1.576177      7.507734
  C     -10.214124     -0.272578      6.520978
  C      -9.476195      1.003390      6.862998
  O      -9.925558      2.110772      6.560806
  N      -8.297336      0.814569      7.550640
  C      -7.445881      1.785753      8.090044
  C      -6.284728      1.342990      8.752846
  C      -5.406819      2.253531      9.331519
  C      -5.692829      3.611724      9.267435
  F      -4.793202      4.481196      9.795896
  C      -6.833139      4.089695      8.613845
  C      -7.125937      5.557271      8.527490
  O      -6.954004      6.308275      9.470208
  C      -7.591674      6.082350      7.156874
  C      -6.692598      5.555465      6.071653
  C      -7.195914      4.922261      4.921037
  C      -6.325803      4.272380      4.052644
  N      -5.005402      4.262019      4.271572
  C      -4.497551      4.906611      5.369394
  C      -5.312255      5.591601      6.271971
  C      -7.695668      3.163687      8.009862
  C      -2.608725     -4.940774      7.547855
  C      -2.799570     -4.365275      6.164256
  O      -3.517910     -3.381315      5.956140
  N      -2.126703     -5.025941      5.166066
  C      -2.090106     -4.724813      3.790071
  C      -1.001915     -5.211904      3.043425
  C      -0.912297     -4.969511      1.678110
  C      -1.906395     -4.220512      1.059920
  F      -1.811237     -4.016305     -0.278808
  C      -3.010002     -3.729944      1.765029
  C      -4.140429     -2.979045      1.129991
  O      -5.293681     -3.182819      1.473030
  C      -3.812998     -1.869117      0.119497
  C      -3.797443     -0.579349      0.901372
  C      -4.911676      0.287470      0.862063
  C      -4.933110      1.411096      1.670660
  N      -3.922545      1.666545      2.515204
  C      -2.848449      0.822115      2.592310
  C      -2.730115     -0.290654      1.750508
  C      -3.094020     -4.001132      3.140676
  C      -5.980920     -6.316370     13.227166
  C      -5.870739     -6.643193     11.754222
  O      -5.459668     -7.728274     11.352416
  N      -6.276414     -5.624868     10.909041
  C      -6.315816     -5.615068      9.507405
  C      -6.062503     -6.756739      8.718551
  C      -6.131033     -6.666910      7.331374
  C      -6.431281     -5.455817      6.723800
  F      -6.499551     -5.434822      5.368185
  C      -6.679163     -4.293939      7.472504
  C      -6.964446     -2.943200      6.910357
  O      -7.398319     -2.056589      7.648355
  C      -6.682346     -2.683541      5.439017
  C      -6.560366     -1.228248      5.089804
  C      -7.529735     -0.561015      4.336086
  C      -7.323705      0.788388      4.034229
  N      -6.244680      1.475412      4.398001
  C      -5.291855      0.840098      5.121765
  C      -5.435832     -0.513142      5.499376
  C      -6.626184     -4.409910      8.871409
  H     -10.471973     -0.257865      5.454403
  H      -9.648915     -1.183470      6.753540
  H     -11.157365     -0.285034      7.085635
  H      -7.981632     -0.154405      7.656932
  H      -6.069340      0.274520      8.802916
  H      -4.499488      1.921367      9.837392
  H      -7.566544      7.179429      7.214503
  H      -8.633692      5.779699      6.972867
  H      -8.267695      4.894391      4.728126
  H      -6.686626      3.742735      3.175052
  H      -4.878178      6.045342      7.164005
  H      -8.586482      3.498959      7.486010
  H      -2.299071     -4.134253      8.225727
  H      -3.575653     -5.319604      7.907080
  H      -1.875159     -5.755046      7.593569
  H      -1.507284     -5.774767      5.464332
  H      -0.218919     -5.789385      3.539349
  H      -0.084540     -5.359171      1.085710
  H      -2.845275     -2.045096     -0.363442
  H      -4.606873     -1.848942     -0.637162
  H      -5.754215      0.077490      0.205302
  H      -5.763959      2.115250      1.661171
  H      -1.858906     -0.942653      1.815193
  H      -3.950403     -3.625459      3.692528
  H      -6.725117     -6.988145     13.677655
  H      -5.016271     -6.529316     13.705958
  H      -6.268982     -5.277704     13.434247
  H      -6.569242     -4.760791     11.356423
  H      -5.817129     -7.697440      9.203064
  H      -5.956481     -7.543804      6.707365
  H      -7.483051     -3.165309      4.854646
  H      -5.752948     -3.209697      5.178801
  H      -8.423278     -1.077224      3.985140
  H      -8.074875      1.342258      3.461172
  H      -4.658132     -1.034823      6.053677
  H      -6.827300     -3.508853      9.454536
  N      -2.200564      3.912826      2.864293
  N      -1.473491      4.270347      1.967183
  H      -1.868425      5.016519      1.357073
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.943231052312
  N      -3.154884      4.590909      5.419017
  Mo     -3.145125      2.975693      4.123081
  N      -4.138608      1.572098      5.411335
  C      -3.202993      0.932277      6.326559
  C      -2.238082      1.980857      6.826251
  N      -1.522417      2.654697      5.687668
  C      -1.010910      3.990532      6.138482
  C      -2.199627      4.891169      6.450767
  C      -0.384055      1.776783      5.199634
  C      -0.634631      1.298353      3.767952
  N      -2.065786      1.248807      3.640881
  H      -1.885007      5.949323      6.423180
  H      -2.616847      4.711301      7.458877
  H      -0.436210      4.407782      5.301498
  H      -0.339563      3.865279      7.003116
  H      -0.167076      0.310627      3.609700
  H      -0.187664      2.000660      3.040595
  H      -0.316798      0.919514      5.881032
  H       0.553890      2.341260      5.274000
  H      -3.735432      0.517739      7.199883
  H      -2.670451      0.094011      5.837192
  H      -2.812816      2.740524      7.366936
  H      -1.488611      1.559818      7.514904
  C     -10.239239     -0.304536      6.451710
  C      -9.498350      0.969677      6.793095
  O      -9.946475      2.078375      6.492666
  N      -8.323324      0.775158      7.484305
  C      -7.471263      1.738558      8.036073
  C      -6.315087      1.282535      8.697076
  C      -5.436340      2.180624      9.292211
  C      -5.715004      3.540595      9.244691
  F      -4.811985      4.398916      9.786242
  C      -6.849830      4.032898      8.592560
  C      -7.129986      5.504244      8.521304
  O      -6.959911      6.242393      9.476332
  C      -7.578412      6.053034      7.153680
  C      -6.671733      5.542140      6.065533
  C      -7.168418      4.919351      4.907141
  C      -6.293477      4.272180      4.041161
  N      -4.974161      4.255554      4.269196
  C      -4.471972      4.896110      5.370838
  C      -5.290908      5.579099      6.272664
  C      -7.715717      3.118802      7.974760
  C      -2.874193     -4.668295      7.687143
  C      -3.003335     -4.146424      6.274806
  O      -3.650246     -3.128728      6.010918
  N      -2.348241     -4.889644      5.321859
  C      -2.263895     -4.658608      3.933519
  C      -1.171132     -5.215598      3.245644
  C      -1.030076     -5.039141      1.874363
  C      -1.975398     -4.284540      1.189846
  F      -1.828846     -4.149508     -0.153571
  C      -3.084617     -3.726811      1.835278
  C      -4.170420     -2.964528      1.136145
  O      -5.337057     -3.111814      1.464151
  C      -3.782938     -1.874018      0.124030
  C      -3.757801     -0.576603      0.894328
  C      -4.860240      0.301531      0.840018
  C      -4.881530      1.424724      1.652541
  N      -3.879579      1.672519      2.507918
  C      -2.810771      0.823551      2.590634
  C      -2.695576     -0.293686      1.753196
  C      -3.224246     -3.937864      3.217270
  C      -5.688247     -6.369914     13.124617
  C      -5.657044     -6.697963     11.648100
  O      -5.285106     -7.790194     11.226869
  N      -6.086945     -5.671209     10.825847
  C      -6.199524     -5.654261      9.427647
  C      -6.017616     -6.796497      8.621136
  C      -6.159015     -6.696522      7.240428
  C      -6.461761     -5.474853      6.655210
  F      -6.606002     -5.449204      5.306471
  C      -6.641701     -4.311488      7.421920
  C      -6.926134     -2.946829      6.889475
  O      -7.284473     -2.058234      7.664921
  C      -6.713353     -2.668711      5.409884
  C      -6.578631     -1.210721      5.078046
  C      -7.560443     -0.520160      4.363044
  C      -7.338540      0.825861      4.067967
  N      -6.237184      1.492805      4.410850
  C      -5.274215      0.840478      5.106418
  C      -5.429175     -0.518644      5.464889
  C      -6.515402     -4.438970      8.814647
  H     -10.502609     -0.288213      5.386590
  H      -9.674073     -1.216194      6.680051
  H     -11.180151     -0.316837      7.021166
  H      -8.009575     -0.195996      7.583291
  H      -6.106546      0.212615      8.738107
  H      -4.533868      1.836887      9.798884
  H      -7.547795      7.149025      7.231571
  H      -8.620421      5.759622      6.954140
  H      -8.239599      4.892539      4.708454
  H      -6.650005      3.748939      3.157513
  H      -4.861215      6.030018      7.168542
  H      -8.602339      3.465043      7.451557
  H      -2.528770     -3.851842      8.335023
  H      -3.869549     -4.972048      8.042589
  H      -2.192184     -5.522482      7.784921
  H      -1.775202     -5.653482      5.669394
  H      -0.423904     -5.794637      3.792657
  H      -0.198186     -5.483862      1.328230
  H      -2.807405     -2.078083     -0.330079
  H      -4.555395     -1.843470     -0.654364
  H      -5.698270      0.096969      0.175081
  H      -5.706998      2.134739      1.637156
  H      -1.829425     -0.952089      1.825840
  H      -4.090100     -3.518922      3.720287
  H      -6.421037     -7.028662     13.611851
  H      -4.704975     -6.600049     13.555343
  H      -5.947367     -5.326480     13.345131
  H      -6.340161     -4.803530     11.290074
  H      -5.769996     -7.745771      9.086931
  H      -6.040759     -7.574079      6.604211
  H      -7.550930     -3.125832      4.857563
  H      -5.809469     -3.206927      5.095196
  H      -8.472367     -1.018234      4.030891
  H      -8.095266      1.397687      3.518826
  H      -4.646676     -1.060638      5.992897
  H      -6.663131     -3.536955      9.412400
  N      -2.158709      3.922011      2.880782
  N      -1.416381      4.308490      1.995601
  H      -1.851177      4.948191      1.300219
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.944096162986
  N      -3.165944      4.621111      5.410281
  Mo     -3.155258      3.001504      4.122407
  N      -4.120393      1.593409      5.419887
  C      -3.171793      0.972144      6.335637
  C      -2.207190      2.030021      6.815691
  N      -1.509790      2.703389      5.665195
  C      -1.006771      4.046377      6.104663
  C      -2.200311      4.938605      6.426738
  C      -0.369076      1.836345      5.163206
  C      -0.628994      1.356619      3.731954
  N      -2.059927      1.291324      3.621415
  H      -1.896351      5.999152      6.387779
  H      -2.600412      4.760548      7.442121
  H      -0.443997      4.465019      5.260297
  H      -0.326061      3.930047      6.962983
  H      -0.151830      0.374839      3.566669
  H      -0.198470      2.065560      3.001289
  H      -0.285535      0.979247      5.842690
  H       0.563276      2.410986      5.228253
  H      -3.691866      0.561790      7.218334
  H      -2.635772      0.135081      5.850265
  H      -2.779708      2.789524      7.359334
  H      -1.446746      1.617698      7.497168
  C     -10.345407     -0.229866      6.427311
  C      -9.564020      1.015674      6.785379
  O      -9.980679      2.142865      6.510013
  N      -8.383609      0.776177      7.450333
  C      -7.501692      1.710998      8.001546
  C      -6.339065      1.224067      8.627536
  C      -5.435636      2.097595      9.223035
  C      -5.697353      3.462440      9.212230
  F      -4.771527      4.296443      9.753263
  C      -6.838690      3.984374      8.594376
  C      -7.103362      5.460641      8.556105
  O      -6.916507      6.179647      9.523140
  C      -7.573939      6.033147      7.207043
  C      -6.680005      5.538922      6.101432
  C      -7.188143      4.914354      4.948672
  C      -6.319394      4.270818      4.073767
  N      -4.996987      4.263585      4.284510
  C      -4.484873      4.913924      5.376665
  C      -5.297341      5.590166      6.289875
  C      -7.727612      3.094790      7.973638
  C      -2.659065     -4.860713      7.604451
  C      -2.831339     -4.299732      6.211628
  O      -3.497010     -3.283952      5.994855
  N      -2.197454     -5.008966      5.218774
  C      -2.153984     -4.732998      3.837422
  C      -1.081816     -5.265813      3.099883
  C      -0.984019     -5.047818      1.730776
  C      -1.951888     -4.275773      1.099280
  F      -1.847506     -4.101675     -0.244005
  C      -3.040139     -3.738519      1.795964
  C      -4.148790     -2.958324      1.153946
  O      -5.304324     -3.118303      1.513922
  C      -3.797862     -1.861319      0.135919
  C      -3.774537     -0.563388      0.905976
  C      -4.886459      0.302072      0.866560
  C      -4.908383      1.426435      1.678578
  N      -3.897581      1.688571      2.517205
  C      -2.816957      0.852888      2.585037
  C      -2.703142     -0.267309      1.750090
  C      -3.135670     -3.990814      3.174437
  C      -5.924220     -6.339005     13.227662
  C      -5.823787     -6.662618     11.752788
  O      -5.420180     -7.749049     11.345532
  N      -6.229847     -5.640301     10.914729
  C      -6.280834     -5.623818      9.513283
  C      -6.054405     -6.765065      8.717528
  C      -6.135409     -6.666259      7.331791
  C      -6.422396     -5.446948      6.732945
  F      -6.503474     -5.420907      5.378977
  C      -6.644695     -4.285077      7.489281
  C      -6.913700     -2.923135      6.939364
  O      -7.297923     -2.028824      7.695894
  C      -6.672234     -2.664355      5.462209
  C      -6.541683     -1.210590      5.112977
  C      -7.523626     -0.536620      4.382398
  C      -7.311194      0.808075      4.079016
  N      -6.217969      1.487714      4.423102
  C      -5.251377      0.850873      5.128487
  C      -5.399308     -0.507480      5.499419
  C      -6.577918     -4.410948      8.886020
  H     -10.626537     -0.181118      5.367407
  H      -9.801882     -1.161672      6.624329
  H     -11.276063     -0.229635      7.013291
  H      -8.091059     -0.204072      7.523577
  H      -6.146163      0.149591      8.642841
  H      -4.528070      1.730543      9.703717
  H      -7.545041      7.128023      7.300665
  H      -8.617773      5.738229      7.019290
  H      -8.261627      4.877286      4.765416
  H      -6.683721      3.742059      3.196298
  H      -4.859854      6.046502      7.179044
  H      -8.621148      3.463964      7.476807
  H      -2.306418     -4.059011      8.266595
  H      -3.641483     -5.186304      7.976207
  H      -1.964732     -5.708841      7.659886
  H      -1.611553     -5.780535      5.525487
  H      -0.317676     -5.860145      3.605532
  H      -0.169427     -5.474536      1.145587
  H      -2.830136     -2.051685     -0.340318
  H      -4.587854     -1.840955     -0.624983
  H      -5.731256      0.087424      0.213674
  H      -5.742297      2.126595      1.675252
  H      -1.828988     -0.916116      1.811517
  H      -3.984374     -3.587163      3.717419
  H      -6.669816     -7.007781     13.680567
  H      -4.958345     -6.558546     13.701158
  H      -6.205419     -5.299406     13.439032
  H      -6.513814     -4.776404     11.368016
  H      -5.818755     -7.712558      9.194838
  H      -5.981268     -7.542759      6.701847
  H      -7.495572     -3.135449      4.899948
  H      -5.758311     -3.200413      5.174226
  H      -8.429358     -1.044741      4.050171
  H      -8.070338      1.369579      3.523358
  H      -4.616023     -1.040230      6.035870
  H      -6.757476     -3.509466      9.475662
  N      -2.194417      3.959842      2.866585
  N      -1.464209      4.369022      1.978645
  H      -1.936804      4.934039      1.246023
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.944493502574
  N      -3.176037      4.623985      5.401661
  Mo     -3.168255      3.002365      4.118176
  N      -4.127072      1.593688      5.413762
  C      -3.173789      0.972125      6.323219
  C      -2.207371      2.029748      6.801987
  N      -1.515688      2.707443      5.650785
  C      -1.013173      4.051436      6.088767
  C      -2.205916      4.945091      6.412395
  C      -0.375815      1.843942      5.142393
  C      -0.636885      1.370668      3.708903
  N      -2.067474      1.302202      3.601451
  H      -1.901125      6.004727      6.368378
  H      -2.599627      4.769993      7.430559
  H      -0.451346      4.469454      5.243550
  H      -0.331670      3.935116      6.946113
  H      -0.156712      0.391712      3.538228
  H      -0.209700      2.085021      2.981695
  H      -0.291113      0.983318      5.817028
  H       0.555881      2.419219      5.209445
  H      -3.685990      0.557084      7.206770
  H      -2.637503      0.138168      5.831325
  H      -2.776660      2.787672      7.351395
  H      -1.443596      1.614642      7.477447
  C     -10.238671     -0.273015      6.411627
  C      -9.483183      0.989946      6.766595
  O      -9.928518      2.107741      6.497252
  N      -8.299396      0.775321      7.433415
  C      -7.434539      1.724829      7.986884
  C      -6.264809      1.252888      8.610526
  C      -5.373028      2.137914      9.206914
  C      -5.655048      3.498798      9.200144
  F      -4.741424      4.344933      9.743373
  C      -6.806303      4.005632      8.587822
  C      -7.093771      5.477544      8.556809
  O      -6.898725      6.197988      9.521181
  C      -7.573291      6.047125      7.211157
  C      -6.684801      5.549043      6.103134
  C      -7.199841      4.921614      4.955040
  C      -6.335628      4.274498      4.078750
  N      -5.012263      4.264937      4.283319
  C      -4.494247      4.918206      5.371156
  C      -5.301752      5.597276      6.287282
  C      -7.682823      3.104872      7.965250
  C      -2.646613     -4.818480      7.641259
  C      -2.824085     -4.263856      6.246287
  O      -3.495001     -3.252599      6.025780
  N      -2.193818     -4.978426      5.254890
  C      -2.157729     -4.709279      3.872225
  C      -1.087367     -5.241269      3.131197
  C      -0.997881     -5.028403      1.760603
  C      -1.973158     -4.263926      1.131409
  F      -1.874701     -4.088839     -0.212257
  C      -3.060190     -3.729831      1.831108
  C      -4.172624     -2.954648      1.190431
  O      -5.326240     -3.111778      1.558023
  C      -3.826281     -1.874199      0.154788
  C      -3.799170     -0.567473      0.908624
  C      -4.913938      0.294091      0.874111
  C      -4.933865      1.420144      1.684500
  N      -3.917853      1.688503      2.514002
  C      -2.831873      0.858523      2.573081
  C      -2.722273     -0.265021      1.743114
  C      -3.145396     -3.973097      3.211753
  C      -6.006562     -6.407506     13.213589
  C      -5.876428     -6.711988     11.736747
  O      -5.447678     -7.786704     11.323887
  N      -6.285366     -5.687439     10.903663
  C      -6.311448     -5.656660      9.501783
  C      -6.056670     -6.787056      8.699365
  C      -6.113087     -6.674668      7.313390
  C      -6.404613     -5.452817      6.721618
  F      -6.460390     -5.413630      5.366597
  C      -6.654842     -4.301663      7.485112
  C      -6.928014     -2.936836      6.943216
  O      -7.337474     -2.055677      7.701442
  C      -6.671650     -2.666607      5.471084
  C      -6.547056     -1.210457      5.126096
  C      -7.528856     -0.542019      4.389316
  C      -7.316549      0.801263      4.079981
  N      -6.225064      1.483268      4.422496
  C      -5.258765      0.851534      5.131722
  C      -5.406995     -0.504384      5.511786
  C      -6.611236     -4.440987      8.881443
  H     -10.533550     -0.227335      5.355448
  H      -9.670351     -1.192443      6.598462
  H     -11.162053     -0.298101      7.008345
  H      -7.984576     -0.197186      7.503263
  H      -6.058868      0.180597      8.623580
  H      -4.459401      1.782822      9.685165
  H      -7.545154      7.142184      7.302379
  H      -8.617652      5.750009      7.030349
  H      -8.273988      4.885928      4.776498
  H      -6.704730      3.744179      3.204334
  H      -4.860342      6.054776      7.173746
  H      -8.581981      3.462325      7.470355
  H      -2.296622     -4.012154      8.299153
  H      -3.626595     -5.147117      8.015956
  H      -1.948384     -5.663054      7.699176
  H      -1.606557     -5.748631      5.562908
  H      -0.317547     -5.829384      3.635369
  H      -0.183711     -5.452447      1.172915
  H      -2.859725     -2.071898     -0.321957
  H      -4.619247     -1.864491     -0.603355
  H      -5.763702      0.073546      0.229971
  H      -5.772007      2.115594      1.688473
  H      -1.848192     -0.913923      1.803948
  H      -3.990564     -3.566274      3.758498
  H      -6.748794     -7.093264     13.646099
  H      -5.045392     -6.617292     13.700829
  H      -6.307849     -5.375043     13.432258
  H      -6.591136     -4.833202     11.361097
  H      -5.817916     -7.736416      9.171384
  H      -5.936160     -7.542474      6.677458
  H      -7.484634     -3.142268      4.897865
  H      -5.751106     -3.195791      5.190223
  H      -8.431700     -1.053667      4.055392
  H      -8.072405      1.359540      3.516908
  H      -4.622213     -1.034673      6.049171
  H      -6.810829     -3.547263      9.476443
  N      -2.214326      3.966364      2.859962
  N      -1.492066      4.394100      1.977444
  H      -1.984397      4.922279      1.230877
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.944928473435
  N      -3.168224      4.607985      5.412043
  Mo     -3.157370      2.995239      4.119546
  N      -4.124099      1.577011      5.388938
  C      -3.176749      0.947884      6.296798
  C      -2.209823      1.998840      6.791097
  N      -1.511332      2.685713      5.650085
  C      -1.007625      4.025093      6.100730
  C      -2.199088      4.921413      6.425389
  C      -0.372197      1.825162      5.137551
  C      -0.621299      1.376194      3.693684
  N      -2.050265      1.311163      3.573636
  H      -1.888634      5.979449      6.386903
  H      -2.592033      4.741581      7.443199
  H      -0.439288      4.447095      5.262045
  H      -0.331981      3.899008      6.961356
  H      -0.139085      0.400493      3.511729
  H      -0.186967      2.103212      2.983267
  H      -0.298922      0.952437      5.797881
  H       0.561503      2.394745      5.223489
  H      -3.689790      0.521385      7.173501
  H      -2.635104      0.120011      5.796682
  H      -2.777549      2.754003      7.346339
  H      -1.450119      1.572646      7.464205
  C     -10.263396     -0.296195      6.438712
  C      -9.507430      0.968820      6.786076
  O      -9.953118      2.084394      6.506480
  N      -8.329873      0.757181      7.464076
  C      -7.459245      1.706721      8.010484
  C      -6.291476      1.227363      8.631706
  C      -5.391273      2.107127      9.223324
  C      -5.662054      3.470088      9.211418
  F      -4.739735      4.310262      9.749731
  C      -6.809539      3.985200      8.598611
  C      -7.082458      5.459911      8.564524
  O      -6.886512      6.176794      9.531651
  C      -7.561340      6.035877      7.222042
  C      -6.672683      5.543328      6.110744
  C      -7.189887      4.926197      4.958249
  C      -6.326191      4.283417      4.078816
  N      -5.003175      4.264374      4.285001
  C      -4.484203      4.908421      5.377521
  C      -5.290229      5.584914      6.298047
  C      -7.696418      3.089057      7.983277
  C      -2.696355     -4.767457      7.639428
  C      -2.854792     -4.215716      6.240792
  O      -3.499024     -3.189387      6.011942
  N      -2.235242     -4.950183      5.256884
  C      -2.187105     -4.688435      3.873081
  C      -1.113054     -5.227033      3.142106
  C      -1.011820     -5.017714      1.771657
  C      -1.978904     -4.250702      1.133112
  F      -1.867449     -4.075521     -0.209632
  C      -3.070318     -3.712717      1.821678
  C      -4.173125     -2.933546      1.169522
  O      -5.329914     -3.080797      1.531927
  C      -3.811769     -1.861509      0.131713
  C      -3.787288     -0.552188      0.881156
  C      -4.902359      0.308273      0.849428
  C      -4.923189      1.429896      1.667345
  N      -3.907384      1.696724      2.496560
  C      -2.817284      0.870656      2.546713
  C      -2.709934     -0.251436      1.715668
  C      -3.167190     -3.951493      3.202425
  C      -6.002593     -6.352830     13.230122
  C      -5.862006     -6.669467     11.756651
  O      -5.416978     -7.742693     11.356650
  N      -6.280156     -5.658614     10.912307
  C      -6.297782     -5.640437      9.509549
  C      -6.033485     -6.776863      8.718786
  C      -6.081225     -6.675822      7.331488
  C      -6.376814     -5.460765      6.727327
  F      -6.424935     -5.435362      5.371431
  C      -6.639205     -4.304573      7.479510
  C      -6.919986     -2.944502      6.926687
  O      -7.324613     -2.059101      7.682496
  C      -6.659871     -2.681392      5.455132
  C      -6.535931     -1.226892      5.102050
  C      -7.518365     -0.565507      4.358796
  C      -7.306640      0.776325      4.045170
  N      -6.217699      1.461308      4.388593
  C      -5.251554      0.835198      5.102254
  C      -5.399241     -0.518398      5.488528
  C      -6.600153     -4.431861      8.877101
  H     -10.562484     -0.254016      5.383743
  H      -9.692632     -1.214226      6.625955
  H     -11.184018     -0.320979      7.039957
  H      -8.016848     -0.215989      7.543703
  H      -6.094164      0.153539      8.643203
  H      -4.478725      1.746478      9.699463
  H      -7.532244      7.130166      7.320796
  H      -8.605966      5.740952      7.039135
  H      -8.263784      4.895950      4.778058
  H      -6.696446      3.760608      3.200483
  H      -4.848976      6.033381      7.189044
  H      -8.592251      3.452209      7.487838
  H      -2.333134     -3.965111      8.295017
  H      -3.684686     -5.073340      8.009701
  H      -2.016763     -5.626287      7.705512
  H      -1.664499     -5.729829      5.572379
  H      -0.348756     -5.815382      3.654225
  H      -0.193798     -5.444951      1.191704
  H      -2.840076     -2.065252     -0.332411
  H      -4.595984     -1.853605     -0.635793
  H      -5.752570      0.089383      0.205484
  H      -5.764435      2.121970      1.678595
  H      -1.837846     -0.903033      1.777359
  H      -4.016589     -3.541187      3.741001
  H      -6.738839     -7.043111     13.665651
  H      -5.041394     -6.546643     13.723815
  H      -6.316920     -5.321911     13.437633
  H      -6.598380     -4.803728     11.360021
  H      -5.794493     -7.721225      9.200140
  H      -5.895874     -7.547839      6.703785
  H      -7.470487     -3.162220      4.883000
  H      -5.739172     -3.212353      5.177510
  H      -8.419057     -1.080808      4.025221
  H      -8.061811      1.332814      3.478959
  H      -4.615237     -1.044889      6.031531
  H      -6.806954     -3.533664      9.463063
  N      -2.197845      3.976481      2.877624
  N      -1.480494      4.442977      2.013951
  H      -1.990282      4.940653      1.257933
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945228757275
  N      -3.175775      4.628256      5.393530
  Mo     -3.158351      3.006400      4.113015
  N      -4.120824      1.590011      5.382462
  C      -3.169813      0.970542      6.293326
  C      -2.206537      2.028012      6.783281
  N      -1.510581      2.711698      5.638922
  C      -1.011132      4.055206      6.082274
  C      -2.205583      4.950509      6.402357
  C      -0.369698      1.851681      5.129357
  C      -0.610758      1.407412      3.682373
  N      -2.037987      1.338050      3.555031
  H      -1.896101      6.008792      6.356274
  H      -2.593637      4.775442      7.423198
  H      -0.442651      4.473859      5.242046
  H      -0.336722      3.934760      6.944866
  H      -0.122652      0.434742      3.499441
  H      -0.175936      2.139743      2.977362
  H      -0.301815      0.975700      5.786082
  H       0.564512      2.419405      5.223091
  H      -3.677981      0.544245      7.173709
  H      -2.621926      0.144125      5.797164
  H      -2.775147      2.784986      7.335447
  H      -1.445444      1.605617      7.457635
  C     -10.238755     -0.299319      6.441971
  C      -9.483960      0.965256      6.793838
  O      -9.919610      2.080586      6.497402
  N      -8.311415      0.754617      7.479065
  C      -7.440343      1.708838      8.016631
  C      -6.266084      1.236699      8.631799
  C      -5.368132      2.122847      9.216976
  C      -5.646662      3.484063      9.202383
  F      -4.724856      4.330368      9.732385
  C      -6.798840      3.992353      8.592575
  C      -7.076063      5.466504      8.554388
  O      -6.882033      6.184238      9.521574
  C      -7.565203      6.040513      7.214662
  C      -6.678907      5.554883      6.097196
  C      -7.199605      4.929585      4.950228
  C      -6.336710      4.286103      4.070713
  N      -5.012752      4.272172      4.270887
  C      -4.491902      4.926011      5.356352
  C      -5.296231      5.605882      6.276836
  C      -7.684429      3.089625      7.984951
  C      -2.710145     -4.739370      7.701606
  C      -2.864521     -4.197512      6.298368
  O      -3.482143     -3.156404      6.063735
  N      -2.267540     -4.956280      5.318626
  C      -2.214206     -4.706155      3.932203
  C      -1.147548     -5.266810      3.207380
  C      -1.043944     -5.074391      1.834743
  C      -1.997993     -4.297984      1.188155
  F      -1.886754     -4.148378     -0.157892
  C      -3.080120     -3.732977      1.871035
  C      -4.174251     -2.945289      1.212157
  O      -5.329523     -3.065835      1.589585
  C      -3.804932     -1.885124      0.164325
  C      -3.783728     -0.566231      0.897950
  C      -4.902786      0.288130      0.862261
  C      -4.925445      1.416729      1.670867
  N      -3.907200      1.698521      2.491083
  C      -2.808828      0.882436      2.538975
  C      -2.701253     -0.248762      1.720094
  C      -3.183114     -3.961494      3.253469
  C      -5.973489     -6.423411     13.173906
  C      -5.849573     -6.728045     11.696429
  O      -5.419801     -7.802784     11.283535
  N      -6.265320     -5.705815     10.865065
  C      -6.294004     -5.674196      9.462351
  C      -6.059494     -6.808242      8.658830
  C      -6.118683     -6.692878      7.273127
  C      -6.396788     -5.466852      6.683062
  F      -6.458734     -5.430184      5.327735
  C      -6.630232     -4.312691      7.448430
  C      -6.896150     -2.941662      6.913068
  O      -7.280774     -2.059538      7.683326
  C      -6.655278     -2.667119      5.441954
  C      -6.536929     -1.209810      5.100053
  C      -7.528871     -0.544065      4.372993
  C      -7.320168      0.800511      4.069476
  N      -6.226259      1.482257      4.404876
  C      -5.252121      0.851724      5.105120
  C      -5.398470     -0.504670      5.484305
  C      -6.579772     -4.454437      8.844291
  H     -10.535682     -0.254317      5.386467
  H      -9.667693     -1.217182      6.628024
  H     -11.160035     -0.326203      7.042229
  H      -7.998603     -0.219513      7.566867
  H      -6.061609      0.164443      8.639583
  H      -4.450742      1.768876      9.688740
  H      -7.543291      7.134696      7.315749
  H      -8.608685      5.738775      7.036003
  H      -8.274236      4.892605      4.775841
  H      -6.709106      3.753295      3.198916
  H      -4.853097      6.058710      7.164649
  H      -8.584640      3.446610      7.492393
  H      -2.325701     -3.938774      8.347176
  H      -3.702980     -5.020043      8.080097
  H      -2.049378     -5.612398      7.772245
  H      -1.714928     -5.746484      5.639599
  H      -0.393127     -5.862571      3.725529
  H      -0.234377     -5.522878      1.258973
  H      -2.831927     -2.094344     -0.292255
  H      -4.585040     -1.885814     -0.607504
  H      -5.755234      0.058980      0.224808
  H      -5.772255      2.101652      1.682998
  H      -1.825871     -0.895786      1.784254
  H      -4.029807     -3.538564      3.786096
  H      -6.714151     -7.108846     13.609657
  H      -5.010352     -6.633049     13.657206
  H      -6.273585     -5.390740     13.393578
  H      -6.569363     -4.851142     11.322905
  H      -5.835854     -7.761832      9.128830
  H      -5.956928     -7.562279      6.635300
  H      -7.472543     -3.144612      4.875908
  H      -5.738603     -3.195560      5.147729
  H      -8.432598     -1.057618      4.044991
  H      -8.081715      1.362718      3.517175
  H      -4.609912     -1.036502      6.014205
  H      -6.764949     -3.558222      9.440471
  N      -2.206539      3.993395      2.870779
  N      -1.500024      4.491396      2.014213
  H      -2.026852      4.947658      1.242575
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945408351549
  N      -3.176624      4.636693      5.390182
  Mo     -3.155841      3.014326      4.111835
  N      -4.111176      1.591666      5.378275
  C      -3.153063      0.975627      6.285750
  C      -2.195037      2.037449      6.776703
  N      -1.504047      2.724639      5.631087
  C      -1.007865      4.069712      6.074395
  C      -2.205143      4.960340      6.397224
  C      -0.361809      1.866811      5.118700
  C      -0.598420      1.435259      3.667445
  N      -2.024566      1.363575      3.534790
  H      -1.898800      6.019652      6.351467
  H      -2.590337      4.783040      7.418701
  H      -0.441300      4.490704      5.234010
  H      -0.332646      3.950521      6.936399
  H      -0.106425      0.466106      3.476646
  H      -0.164610      2.175696      2.970110
  H      -0.298783      0.984601      5.767417
  H       0.573670      2.430864      5.221332
  H      -3.655591      0.543737      7.166662
  H      -2.602251      0.153549      5.787026
  H      -2.765969      2.791529      7.330201
  H      -1.431632      1.617086      7.449726
  C     -10.279688     -0.282068      6.463441
  C      -9.505219      0.974179      6.802539
  O      -9.940916      2.095248      6.529411
  N      -8.321195      0.751634      7.463874
  C      -7.437937      1.699839      7.992569
  C      -6.253370      1.223754      8.585349
  C      -5.346751      2.106328      9.162750
  C      -5.626854      3.467392      9.163427
  F      -4.698059      4.310381      9.686550
  C      -6.789625      3.978985      8.577246
  C      -7.072106      5.452455      8.557283
  O      -6.856405      6.163998      9.524254
  C      -7.564048      6.036589      7.223277
  C      -6.680297      5.553373      6.102698
  C      -7.202487      4.928012      4.956022
  C      -6.340695      4.285114      4.074909
  N      -5.015631      4.275799      4.270461
  C      -4.494319      4.931273      5.353985
  C      -5.297311      5.607000      6.278227
  C      -7.683637      3.080235      7.976440
  C      -2.709758     -4.718021      7.732907
  C      -2.856291     -4.179533      6.327638
  O      -3.456590     -3.128982      6.088669
  N      -2.281798     -4.956736      5.349226
  C      -2.230039     -4.712938      3.961461
  C      -1.177017     -5.294423      3.233276
  C      -1.079116     -5.111139      1.858977
  C      -2.025111     -4.323417      1.214096
  F      -1.921048     -4.185328     -0.133630
  C      -3.093038     -3.735594      1.901045
  C      -4.180078     -2.934850      1.246331
  O      -5.334552     -3.037369      1.631546
  C      -3.805532     -1.890043      0.184058
  C      -3.780369     -0.562941      0.901943
  C      -4.905334      0.284166      0.872660
  C      -4.928706      1.414946      1.677245
  N      -3.904768      1.706992      2.486935
  C      -2.798846      0.900316      2.525546
  C      -2.690683     -0.233276      1.709620
  C      -3.189854     -3.954810      3.285369
  C      -6.001982     -6.455343     13.160418
  C      -5.857489     -6.747406     11.682435
  O      -5.406212     -7.812005     11.266596
  N      -6.280907     -5.726259     10.853220
  C      -6.292614     -5.686234      9.450643
  C      -6.037972     -6.813796      8.643908
  C      -6.080107     -6.691220      7.258351
  C      -6.361482     -5.464481      6.671712
  F      -6.402277     -5.419174      5.315672
  C      -6.615777     -4.316994      7.440047
  C      -6.887265     -2.946785      6.906855
  O      -7.285775     -2.068922      7.674998
  C      -6.639117     -2.669698      5.437331
  C      -6.524740     -1.211969      5.095989
  C      -7.515945     -0.547551      4.366828
  C      -7.309982      0.798719      4.065803
  N      -6.217843      1.482443      4.403699
  C      -5.243755      0.851950      5.104064
  C      -5.387915     -0.505199      5.482015
  C      -6.581508     -4.465559      8.835894
  H     -10.614149     -0.222982      5.420154
  H      -9.707936     -1.205072      6.618749
  H     -11.178855     -0.311220      7.096286
  H      -8.009498     -0.223599      7.535016
  H      -6.049766      0.151363      8.583754
  H      -4.422189      1.749791      9.618267
  H      -7.540519      7.130298      7.329273
  H      -8.608215      5.736521      7.046058
  H      -8.277411      4.890027      4.783492
  H      -6.714235      3.750590      3.204525
  H      -4.852344      6.058584      7.165808
  H      -8.592773      3.440291      7.501919
  H      -2.308755     -3.922093      8.374075
  H      -3.707355     -4.977928      8.114845
  H      -2.065941     -5.603489      7.805980
  H      -1.745031     -5.757256      5.671344
  H      -0.429541     -5.900086      3.750004
  H      -0.281078     -5.576348      1.280388
  H      -2.833634     -2.108553     -0.269725
  H      -4.585671     -1.897140     -0.587741
  H      -5.763068      0.046012      0.245680
  H      -5.781363      2.092045      1.696626
  H      -1.811767     -0.875791      1.770280
  H      -4.024598     -3.513462      3.821272
  H      -6.737247     -7.154639     13.583082
  H      -5.041135     -6.654442     13.652622
  H      -6.319542     -5.428777     13.384135
  H      -6.602284     -4.878900     11.312736
  H      -5.811589     -7.768058      9.111495
  H      -5.901585     -7.555230      6.617656
  H      -7.449810     -3.151675      4.865448
  H      -5.718207     -3.193763      5.148891
  H      -8.417569     -1.063044      4.036107
  H      -8.071307      1.360207      3.512681
  H      -4.599835     -1.036175      6.012742
  H      -6.782186     -3.574385      9.434418
  N      -2.214418      4.014123      2.872558
  N      -1.520720      4.540120      2.022181
  H      -2.056790      4.974362      1.243438
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945544632617
  N      -3.179538      4.635127      5.399552
  Mo     -3.153915      3.016493      4.116130
  N      -4.109362      1.583107      5.375024
  C      -3.147915      0.965210      6.279475
  C      -2.196828      2.029180      6.778289
  N      -1.505477      2.721886      5.635248
  C      -1.010708      4.065821      6.084790
  C      -2.210162      4.951870      6.410884
  C      -0.362279      1.863496      5.122876
  C      -0.588701      1.452374      3.664922
  N      -2.013163      1.384455      3.518383
  H      -1.905130      6.011927      6.372932
  H      -2.597757      4.767739      7.429997
  H      -0.443444      4.491460      5.247181
  H      -0.336926      3.943802      6.947282
  H      -0.095132      0.486233      3.463797
  H      -0.150481      2.202536      2.980649
  H      -0.312073      0.972043      5.759740
  H       0.576676      2.418349      5.242175
  H      -3.650247      0.525623      7.157197
  H      -2.594898      0.147533      5.778210
  H      -2.772516      2.779086      7.331981
  H      -1.434517      1.609250      7.452649
  C     -10.256783     -0.264566      6.393134
  C      -9.483094      0.987706      6.747247
  O      -9.905972      2.110973      6.464237
  N      -8.317223      0.759821      7.439683
  C      -7.444210      1.705110      7.991237
  C      -6.275315      1.227630      8.614243
  C      -5.381170      2.109035      9.212186
  C      -5.657838      3.470635      9.203623
  F      -4.740253      4.312175      9.748531
  C      -6.805553      3.983247      8.590063
  C      -7.084803      5.456959      8.561937
  O      -6.891694      6.169566      9.532455
  C      -7.573512      6.034384      7.223358
  C      -6.685232      5.548409      6.107699
  C      -7.203728      4.925467      4.957440
  C      -6.340596      4.285356      4.075742
  N      -5.015442      4.278460      4.272807
  C      -4.498207      4.929200      5.360244
  C      -5.302645      5.600120      6.286281
  C      -7.687106      3.085876      7.969594
  C      -2.692558     -4.759398      7.696003
  C      -2.835869     -4.216585      6.292657
  O      -3.417096     -3.153784      6.057522
  N      -2.283405     -5.002321      5.309094
  C      -2.234898     -4.749899      3.922907
  C      -1.196401     -5.341901      3.182556
  C      -1.104966     -5.147503      1.809244
  C      -2.044162     -4.340504      1.178066
  F      -1.946471     -4.188981     -0.168372
  C      -3.098002     -3.742190      1.878081
  C      -4.176831     -2.919135      1.239900
  O      -5.330861     -3.007555      1.629720
  C      -3.793745     -1.878050      0.176262
  C      -3.768956     -0.550367      0.892573
  C      -4.901102      0.288597      0.873227
  C      -4.927524      1.417909      1.678359
  N      -3.899263      1.717002      2.480907
  C      -2.787307      0.917894      2.511181
  C      -2.675411     -0.213864      1.691889
  C      -3.186251     -3.970182      3.261040
  C      -6.002830     -6.430471     13.196687
  C      -5.848707     -6.721349     11.719730
  O      -5.378520     -7.778218     11.305838
  N      -6.285691     -5.707673     10.887478
  C      -6.289681     -5.670155      9.485074
  C      -6.021659     -6.798005      8.682737
  C      -6.054249     -6.679159      7.296774
  C      -6.340958     -5.456102      6.705290
  F      -6.368097     -5.412540      5.348669
  C      -6.611120     -4.309091      7.468645
  C      -6.892993     -2.944636      6.928466
  O      -7.285908     -2.061109      7.692826
  C      -6.645342     -2.674404      5.456637
  C      -6.528431     -1.218824      5.106217
  C      -7.519734     -0.553424      4.378485
  C      -7.312419      0.792213      4.071668
  N      -6.217904      1.475240      4.403686
  C      -5.243491      0.842765      5.101205
  C      -5.387119     -0.513194      5.482884
  C      -6.584061     -4.453105      8.865483
  H     -10.580257     -0.198739      5.346949
  H      -9.688808     -1.189626      6.550026
  H     -11.162398     -0.295585      7.016641
  H      -8.011612     -0.215470      7.516412
  H      -6.073366      0.154907      8.619043
  H      -4.469134      1.751483      9.691506
  H      -7.554107      7.128609      7.324215
  H      -8.615998      5.730196      7.043102
  H      -8.278066      4.890695      4.780356
  H      -6.711919      3.754642      3.202214
  H      -4.858748      6.046536      7.177056
  H      -8.583673      3.447598      7.472655
  H      -2.271065     -3.972949      8.335639
  H      -3.693357     -4.997969      8.083753
  H      -2.067586     -5.658724      7.764031
  H      -1.759928     -5.814270      5.624548
  H      -0.454421     -5.962649      3.689176
  H      -0.317488     -5.618359      1.220874
  H      -2.820252     -2.101044     -0.272210
  H      -4.569984     -1.883778     -0.599535
  H      -5.761707      0.045407      0.252216
  H      -5.784912      2.088477      1.703634
  H      -1.792198     -0.850909      1.746565
  H      -4.006919     -3.516587      3.807424
  H      -6.729408     -7.140113     13.617107
  H      -5.040864     -6.615364     13.692211
  H      -6.336066     -5.408502     13.418607
  H      -6.620314     -4.863946     11.344156
  H      -5.791468     -7.749700      9.154434
  H      -5.863999     -7.543021      6.659258
  H      -7.456097     -3.158805      4.887086
  H      -5.725308     -3.201295      5.171188
  H      -8.424107     -1.067839      4.053409
  H      -8.074729      1.353379      3.519960
  H      -4.599821     -1.042470      6.016462
  H      -6.796074     -3.562233      9.460369
  N      -2.218941      4.032477      2.888089
  N      -1.536621      4.588722      2.048670
  H      -2.077344      5.023175      1.273015
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945648197588
  N      -3.176404      4.641853      5.385991
  Mo     -3.153106      3.019377      4.106572
  N      -4.108914      1.586304      5.368982
  C      -3.146914      0.967458      6.271953
  C      -2.198292      2.033115      6.771047
  N      -1.506478      2.723779      5.626624
  C      -1.009255      4.068050      6.073111
  C      -2.207106      4.956322      6.398429
  C      -0.365256      1.860548      5.117283
  C      -0.586539      1.456794      3.656988
  N      -2.010040      1.394071      3.504168
  H      -1.900835      6.016091      6.361247
  H      -2.596726      4.773069      7.416957
  H      -0.442198      4.491146      5.234107
  H      -0.334765      3.947160      6.935258
  H      -0.094511      0.490601      3.452323
  H      -0.144869      2.209315      2.977291
  H      -0.325038      0.966112      5.750637
  H       0.576877      2.408330      5.244634
  H      -3.649826      0.527041      7.149022
  H      -2.594721      0.149068      5.770234
  H      -2.776701      2.782815      7.321930
  H      -1.436378      1.616074      7.447657
  C     -10.245059     -0.298305      6.456910
  C      -9.481778      0.965258      6.791456
  O      -9.917165      2.080958      6.497895
  N      -8.302165      0.753304      7.467183
  C      -7.426944      1.706658      8.001785
  C      -6.249070      1.236425      8.612627
  C      -5.350652      2.122987      9.195976
  C      -5.632341      3.483552      9.186980
  F      -4.710387      4.330036      9.716386
  C      -6.788668      3.989759      8.584551
  C      -7.072294      5.462747      8.553076
  O      -6.883827      6.178295      9.522302
  C      -7.569516      6.034538      7.214664
  C      -6.681570      5.553786      6.097113
  C      -7.199675      4.929893      4.947063
  C      -6.337473      4.290736      4.063928
  N      -5.011907      4.285244      4.259892
  C      -4.495130      4.935409      5.347663
  C      -5.298648      5.606864      6.273799
  C      -7.674344      3.087075      7.977464
  C      -2.655635     -4.684211      7.731124
  C      -2.820254     -4.166371      6.321035
  O      -3.399596     -3.104352      6.076776
  N      -2.278183     -4.966425      5.343247
  C      -2.239377     -4.731259      3.953524
  C      -1.207418     -5.334387      3.213181
  C      -1.123507     -5.154489      1.837313
  C      -2.063897     -4.351237      1.203289
  F      -1.971607     -4.208691     -0.144344
  C      -3.112441     -3.743951      1.902972
  C      -4.188694     -2.921380      1.261924
  O      -5.339324     -2.988313      1.665609
  C      -3.800124     -1.890393      0.189844
  C      -3.772262     -0.557502      0.895904
  C      -4.908036      0.277306      0.880772
  C      -4.933163      1.411110      1.679413
  N      -3.899967      1.718304      2.473141
  C      -2.785975      0.921873      2.500974
  C      -2.674357     -0.212916      1.685069
  C      -3.193139     -3.956688      3.288955
  C      -6.047885     -6.472135     13.168703
  C      -5.882857     -6.755840     11.691673
  O      -5.406959     -7.809192     11.275658
  N      -6.317725     -5.739283     10.861177
  C      -6.311763     -5.694761      9.459067
  C      -6.041466     -6.819361      8.652960
  C      -6.064198     -6.694134      7.267507
  C      -6.342543     -5.467290      6.679812
  F      -6.361586     -5.418486      5.323307
  C      -6.613897     -4.322670      7.446887
  C      -6.887426     -2.954157      6.913095
  O      -7.294279     -2.077202      7.677451
  C      -6.635245     -2.675541      5.442654
  C      -6.523978     -1.218297      5.098433
  C      -7.515306     -0.552964      4.371222
  C      -7.310193      0.792884      4.064791
  N      -6.217111      1.477696      4.398530
  C      -5.243377      0.845555      5.096582
  C      -5.383912     -0.510239      5.476944
  C      -6.598499     -4.473979      8.843216
  H     -10.591627     -0.240531      5.417671
  H      -9.660998     -1.214902      6.605092
  H     -11.136685     -0.340010      7.099773
  H      -7.988815     -0.218878      7.544835
  H      -6.043656      0.164218      8.621628
  H      -4.431603      1.770289      9.665414
  H      -7.556994      7.129021      7.313512
  H      -8.610453      5.723178      7.037583
  H      -8.274318      4.892430      4.771987
  H      -6.709242      3.759588      3.191056
  H      -4.853615      6.051864      7.164742
  H      -8.577575      3.443896      7.490310
  H      -2.220644     -3.888216      8.349598
  H      -3.650400     -4.911595      8.139882
  H      -2.033059     -5.584774      7.804710
  H      -1.750664     -5.773318      5.665194
  H      -0.463351     -5.950650      3.722192
  H      -0.339615     -5.631823      1.249412
  H      -2.825999     -2.121403     -0.254154
  H      -4.574510     -1.899998     -0.587871
  H      -5.772299      0.027304      0.267632
  H      -5.792353      2.079399      1.706023
  H      -1.788560     -0.846620      1.736900
  H      -4.008440     -3.493594      3.835814
  H      -6.776096     -7.185053     13.580721
  H      -5.089015     -6.657682     13.669966
  H      -6.384584     -5.451855     13.393032
  H      -6.655742     -4.897970     11.319846
  H      -5.816633     -7.773648      9.121593
  H      -5.872686     -7.555685      6.627270
  H      -7.440772     -3.161402      4.867155
  H      -5.711215     -3.195921      5.158775
  H      -8.418165     -1.068677      4.043585
  H      -8.072388      1.352275      3.511238
  H      -4.594523     -1.038571      6.009227
  H      -6.811996     -3.585398      9.441063
  N      -2.223212      4.039353      2.879765
  N      -1.547673      4.606426      2.042854
  H      -2.089984      5.047054      1.273140
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945679182039
  N      -3.180905      4.662762      5.384557
  Mo     -3.150217      3.034141      4.111280
  N      -4.110822      1.601913      5.372422
  C      -3.153888      0.985589      6.281284
  C      -2.211109      2.054545      6.784067
  N      -1.513425      2.742235      5.641822
  C      -1.018646      4.088082      6.086004
  C      -2.217709      4.978358      6.402667
  C      -0.370440      1.876355      5.142136
  C      -0.577446      1.477114      3.678307
  N      -1.998974      1.416065      3.512569
  H      -1.910822      6.038001      6.366138
  H      -2.613471      4.796747      7.419387
  H      -0.447834      4.508028      5.248010
  H      -0.347897      3.970325      6.951725
  H      -0.083606      0.511692      3.474207
  H      -0.130049      2.232243      3.004956
  H      -0.341234      0.979824      5.773222
  H       0.572310      2.420327      5.281948
  H      -3.661286      0.545130      7.155732
  H      -2.596347      0.167213      5.783746
  H      -2.796049      2.804423      7.327985
  H      -1.452189      1.642489      7.467242
  C     -10.226397     -0.327301      6.482404
  C      -9.478159      0.947148      6.808349
  O      -9.923435      2.055446      6.501701
  N      -8.295257      0.751820      7.483232
  C      -7.426340      1.715919      8.006894
  C      -6.240946      1.258287      8.611511
  C      -5.344729      2.154995      9.182319
  C      -5.637064      3.513430      9.167984
  F      -4.717670      4.370203      9.685104
  C      -6.801384      4.007545      8.570687
  C      -7.097083      5.478455      8.535523
  O      -6.897461      6.200129      9.498218
  C      -7.584423      6.047881      7.192282
  C      -6.690035      5.569027      6.079121
  C      -7.201732      4.941744      4.928049
  C      -6.334866      4.302668      4.049685
  N      -5.009939      4.300331      4.250696
  C      -4.499228      4.953095      5.340162
  C      -5.308001      5.625587      6.261599
  C      -7.683864      3.094520      7.974393
  C      -2.734003     -4.770438      7.746489
  C      -2.872426     -4.230488      6.341900
  O      -3.420113     -3.149898      6.108153
  N      -2.345902     -5.034070      5.357789
  C      -2.291220     -4.786022      3.970386
  C      -1.265739     -5.403778      3.233319
  C      -1.166133     -5.213571      1.859814
  C      -2.083487     -4.385202      1.224645
  F      -1.978593     -4.236195     -0.121444
  C      -3.126290     -3.763762      1.920223
  C      -4.182034     -2.917119      1.276287
  O      -5.337837     -2.969199      1.667403
  C      -3.767921     -1.890867      0.208647
  C      -3.747642     -0.555886      0.911145
  C      -4.886453      0.274469      0.889658
  C      -4.917740      1.412214      1.683342
  N      -3.886741      1.728756      2.475988
  C      -2.770505      0.935622      2.510435
  C      -2.653006     -0.203296      1.700730
  C      -3.224469     -3.987855      3.303608
  C      -5.970227     -6.464090     13.137572
  C      -5.819343     -6.750379     11.659454
  O      -5.346523     -7.804072     11.240530
  N      -6.264659     -5.735917     10.832031
  C      -6.273368     -5.692515      9.429691
  C      -6.018532     -6.818869      8.621281
  C      -6.057754     -6.694505      7.236150
  C      -6.337869     -5.466775      6.650655
  F      -6.378812     -5.422223      5.294667
  C      -6.594340     -4.319906      7.420258
  C      -6.870242     -2.948753      6.892487
  O      -7.262809     -2.072490      7.665049
  C      -6.632302     -2.662618      5.421201
  C      -6.522709     -1.203425      5.086877
  C      -7.517695     -0.533752      4.369163
  C      -7.313922      0.812848      4.069800
  N      -6.219484      1.496146      4.403395
  C      -5.243544      0.861401      5.096480
  C      -5.382197     -0.496760      5.468167
  C      -6.562254     -4.471138      8.816256
  H     -10.580118     -0.276973      5.445028
  H      -9.628839     -1.235370      6.629682
  H     -11.113082     -0.379457      7.131618
  H      -7.973759     -0.218260      7.568723
  H      -6.026858      0.187731      8.625310
  H      -4.419188      1.811962      9.646196
  H      -7.572965      7.142455      7.290798
  H      -8.624115      5.736354      7.008657
  H      -8.275747      4.899875      4.749829
  H      -6.702219      3.768483      3.176748
  H      -4.867280      6.072822      7.153553
  H      -8.593052      3.441305      7.491739
  H      -2.274579     -3.997549      8.376536
  H      -3.738235     -4.966703      8.147654
  H      -2.144064     -5.693244      7.812593
  H      -1.839135     -5.856265      5.674414
  H      -0.539329     -6.040262      3.742952
  H      -0.387499     -5.702402      1.274366
  H      -2.786806     -2.128266     -0.215830
  H      -4.527266     -1.899762     -0.583976
  H      -5.748116      0.018103      0.275514
  H      -5.778870      2.078361      1.703919
  H      -1.763869     -0.832128      1.755679
  H      -4.038591     -3.517641      3.846407
  H      -6.694296     -7.176410     13.557924
  H      -5.006550     -6.648560     13.629957
  H      -6.305045     -5.443514     13.363274
  H      -6.597074     -4.893826     11.293421
  H      -5.794339     -7.774222      9.087689
  H      -5.880118     -7.557869      6.594375
  H      -7.443891     -3.143655      4.850217
  H      -5.712061     -3.181817      5.124481
  H      -8.422045     -1.047264      4.042117
  H      -8.079685      1.375030      3.523893
  H      -4.589460     -1.028552      5.992461
  H      -6.764738     -3.581279      9.416236
  N      -2.220216      4.058357      2.889797
  N      -1.546225      4.635843      2.058552
  H      -2.087691      5.068889      1.285207
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945749082492
  N      -3.176965      4.651497      5.390378
  Mo     -3.149843      3.026227      4.111579
  N      -4.104651      1.588549      5.371007
  C      -3.146029      0.970198      6.276269
  C      -2.202740      2.038225      6.779755
  N      -1.508818      2.729105      5.637779
  C      -1.013311      4.073491      6.084643
  C      -2.211609      4.962364      6.408223
  C      -0.367252      1.865325      5.131889
  C      -0.575622      1.475070      3.665624
  N      -1.997396      1.414301      3.502093
  H      -1.905072      6.022156      6.376242
  H      -2.605113      4.775741      7.424914
  H      -0.445768      4.496499      5.245927
  H      -0.339282      3.953255      6.947471
  H      -0.081546      0.511438      3.454214
  H      -0.129792      2.234980      2.996563
  H      -0.338641      0.964816      5.757298
  H       0.575860      2.407946      5.274720
  H      -3.651373      0.526453      7.150046
  H      -2.588456      0.153943      5.774696
  H      -2.787854      2.786067      7.326491
  H      -1.441251      1.626285      7.460116
  C     -10.241439     -0.304687      6.441441
  C      -9.480713      0.959601      6.779085
  O      -9.917016      2.075551      6.488052
  N      -8.307561      0.748160      7.465106
  C      -7.438733      1.701883      8.005290
  C      -6.262039      1.233693      8.618596
  C      -5.365994      2.122278      9.202514
  C      -5.649548      3.482749      9.190883
  F      -4.730874      4.331852      9.721793
  C      -6.805596      3.986654      8.585495
  C      -7.092867      5.459275      8.554393
  O      -6.888598      6.177445      9.518742
  C      -7.576260      6.034438      7.212623
  C      -6.684747      5.553150      6.098265
  C      -7.199700      4.928249      4.947490
  C      -6.335153      4.291018      4.065585
  N      -5.009373      4.290241      4.261467
  C      -4.495265      4.940236      5.351674
  C      -5.302292      5.608570      6.277965
  C      -7.687967      3.081815      7.977062
  C      -2.685718     -4.689875      7.728348
  C      -2.832067     -4.168808      6.317368
  O      -3.388538     -3.095538      6.071582
  N      -2.316887     -4.989197      5.340850
  C      -2.275396     -4.762720      3.949554
  C      -1.259783     -5.394929      3.211059
  C      -1.172953     -5.223919      1.834109
  C      -2.091442     -4.398400      1.196793
  F      -2.000089     -4.270339     -0.152492
  C      -3.124521     -3.762672      1.894363
  C      -4.180813     -2.914748      1.252628
  O      -5.335942     -2.967415      1.645723
  C      -3.767802     -1.883044      0.189762
  C      -3.750981     -0.552016      0.899551
  C      -4.892949      0.274013      0.887528
  C      -4.924021      1.408610      1.686109
  N      -3.889805      1.726236      2.474133
  C      -2.771889      0.935226      2.501588
  C      -2.654616     -0.199858      1.686866
  C      -3.211724     -3.970077      3.280864
  C      -6.009501     -6.445970     13.165277
  C      -5.845584     -6.735490     11.689067
  O      -5.364352     -7.787949     11.276549
  N      -6.289320     -5.725496     10.855625
  C      -6.287017     -5.685814      9.453155
  C      -6.023025     -6.813681      8.649881
  C      -6.051338     -6.693027      7.264067
  C      -6.331096     -5.467734      6.673084
  F      -6.359712     -5.425677      5.316755
  C      -6.596824     -4.319874      7.437495
  C      -6.872248     -2.951468      6.902750
  O      -7.263163     -2.070481      7.670802
  C      -6.630939     -2.673411      5.430779
  C      -6.517604     -1.216024      5.090200
  C      -7.512845     -0.546634      4.372484
  C      -7.308855      0.799378      4.071806
  N      -6.213709      1.482423      4.403432
  C      -5.236545      0.847715      5.095171
  C      -5.375602     -0.510300      5.467935
  C      -6.573774     -4.466811      8.834056
  H     -10.594738     -0.241060      5.404719
  H      -9.652627     -1.219740      6.580095
  H     -11.128551     -0.354928      7.090392
  H      -7.994530     -0.225720      7.546163
  H      -6.053711      0.162026      8.628197
  H      -4.446922      1.771374      9.673357
  H      -7.558890      7.128810      7.313393
  H      -8.617649      5.728899      7.028675
  H      -8.274201      4.887188      4.771979
  H      -6.704972      3.759178      3.192110
  H      -4.859267      6.054442      7.169421
  H      -8.590419      3.436485      7.486499
  H      -2.218072     -3.910178      8.343846
  H      -3.687661     -4.875761      8.139864
  H      -2.099318     -5.614228      7.803232
  H      -1.807589     -5.806746      5.665241
  H      -0.531799     -6.028591      3.721952
  H      -0.403176     -5.725472      1.247663
  H      -2.785748     -2.116095     -0.233794
  H      -4.525797     -1.890339     -0.604283
  H      -5.756502      0.016975      0.276367
  H      -5.786636      2.072605      1.712778
  H      -1.762892     -0.825621      1.734601
  H      -4.018517     -3.489064      3.825051
  H      -6.733936     -7.160212     13.581730
  H      -5.049120     -6.625097     13.666007
  H      -6.350466     -5.426245     13.385531
  H      -6.628526     -4.883544     11.312295
  H      -5.799749     -7.767156      9.120606
  H      -5.865585     -7.557442      6.626035
  H      -7.443301     -3.154916      4.861251
  H      -5.711532     -3.196786      5.137768
  H      -8.418868     -1.059137      4.048665
  H      -8.075791      1.361507      3.527474
  H      -4.582487     -1.042170      5.991249
  H      -6.782615     -3.575682      9.429946
  N      -2.227096      4.058919      2.891875
  N      -1.557173      4.641830      2.061596
  H      -2.102244      5.075851      1.291051
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945759640929
  N      -3.177122      4.656893      5.383133
  Mo     -3.152398      3.028401      4.108003
  N      -4.105745      1.593492      5.370869
  C      -3.147479      0.975844      6.277326
  C      -2.203725      2.044504      6.778870
  N      -1.510309      2.732980      5.635417
  C      -1.014206      4.077947      6.079434
  C      -2.212001      4.967618      6.401598
  C      -0.368978      1.868166      5.130407
  C      -0.576727      1.478425      3.664030
  N      -1.998639      1.417712      3.500659
  H      -1.905012      6.027184      6.369196
  H      -2.606613      4.781850      7.417860
  H      -0.447082      4.499387      5.239558
  H      -0.339600      3.959294      6.941921
  H      -0.082819      0.514927      3.452130
  H      -0.130798      2.238586      2.995384
  H      -0.342039      0.967282      5.755261
  H       0.574481      2.409793      5.274426
  H      -3.653137      0.533239      7.151403
  H      -2.590479      0.159031      5.776590
  H      -2.789275      2.793268      7.323864
  H      -1.441834      1.634834      7.460045
  C     -10.250018     -0.286659      6.442767
  C      -9.479854      0.973008      6.777898
  O      -9.915356      2.092488      6.499834
  N      -8.301264      0.754117      7.452170
  C      -7.427097      1.702898      7.992630
  C      -6.250324      1.229622      8.602388
  C      -5.352713      2.113744      9.191098
  C      -5.633522      3.474800      9.186114
  F      -4.712706      4.319463      9.720149
  C      -6.788598      3.983715      8.582775
  C      -7.070543      5.457222      8.552214
  O      -6.887605      6.171745      9.523455
  C      -7.573013      6.028010      7.215969
  C      -6.684934      5.552338      6.096978
  C      -7.201675      4.924591      4.948699
  C      -6.337672      4.288685      4.065302
  N      -5.011367      4.291334      4.257967
  C      -4.495581      4.944722      5.345838
  C      -5.302140      5.612772      6.272403
  C      -7.673675      3.083355      7.971588
  C      -2.692058     -4.690014      7.750589
  C      -2.848373     -4.173610      6.338793
  O      -3.404466     -3.100210      6.092922
  N      -2.331603     -4.992933      5.362476
  C      -2.289476     -4.766258      3.971462
  C      -1.275631     -5.401410      3.232873
  C      -1.189398     -5.232402      1.855719
  C      -2.107183     -4.406432      1.218127
  F      -2.015858     -4.277272     -0.131000
  C      -3.137664     -3.766990      1.915814
  C      -4.191536     -2.917911      1.271839
  O      -5.346493     -2.963951      1.666143
  C      -3.773822     -1.892343      0.204700
  C      -3.755332     -0.557953      0.907459
  C      -4.897935      0.267250      0.894807
  C      -4.928127      1.404604      1.689008
  N      -3.892653      1.725356      2.474244
  C      -2.774362      0.934768      2.502679
  C      -2.657560     -0.202490      1.691357
  C      -3.223462     -3.970545      3.302952
  C      -6.020516     -6.471420     13.147753
  C      -5.836999     -6.746069     11.670981
  O      -5.330424     -7.785069     11.254864
  N      -6.292932     -5.738828     10.840862
  C      -6.277001     -5.688942      9.438996
  C      -5.982509     -6.805932      8.631062
  C      -5.997704     -6.676280      7.245846
  C      -6.294627     -5.452523      6.660233
  F      -6.303716     -5.398549      5.304029
  C      -6.590429     -4.315677      7.429259
  C      -6.879916     -2.949506      6.897940
  O      -7.289403     -2.076090      7.664971
  C      -6.633506     -2.667710      5.427540
  C      -6.521039     -1.209673      5.089050
  C      -7.513165     -0.540538      4.366618
  C      -7.307320      0.805359      4.065032
  N      -6.212920      1.487903      4.399609
  C      -5.238323      0.853105      5.094888
  C      -5.379760     -0.504416      5.468980
  C      -6.579479     -4.471146      8.825051
  H     -10.619469     -0.215006      5.412410
  H      -9.662341     -1.204554      6.566128
  H     -11.127095     -0.338774      7.104964
  H      -7.990196     -0.220484      7.524333
  H      -6.043932      0.157620      8.607546
  H      -4.434241      1.758741      9.659996
  H      -7.564665      7.122584      7.315585
  H      -8.612992      5.712156      7.040971
  H      -8.276593      4.879549      4.776860
  H      -6.708441      3.754208      3.193831
  H      -4.858198      6.060395      7.162500
  H      -8.575827      3.442372      7.482937
  H      -2.217121     -3.909461      8.359574
  H      -3.691365     -4.871391      8.170809
  H      -2.107550     -5.615676      7.824316
  H      -1.820192     -5.809069      5.687063
  H      -0.549056     -6.036691      3.743763
  H      -0.421167     -5.736412      1.269331
  H      -2.791129     -2.130417     -0.214822
  H      -4.529573     -1.902200     -0.591427
  H      -5.762885      0.006559      0.287209
  H      -5.791072      2.067998      1.715239
  H      -1.765700     -0.827950      1.740123
  H      -4.027453     -3.485263      3.847486
  H      -6.734735     -7.202919     13.551691
  H      -5.061682     -6.635696     13.656462
  H      -6.383552     -5.460327     13.372502
  H      -6.653117     -4.907175     11.300279
  H      -5.744481     -7.757863      9.097812
  H      -5.786471     -7.532068      6.604124
  H      -7.442183     -3.150494      4.853764
  H      -5.711657     -3.188831      5.137827
  H      -8.417811     -1.053040      4.038950
  H      -8.070419      1.366698      3.514575
  H      -4.588362     -1.036578      5.994106
  H      -6.810131     -3.587869      9.424445
  N      -2.232539      4.061921      2.885990
  N      -1.563580      4.643451      2.054469
  H      -2.109083      5.076537      1.282833
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945824863586
  N      -3.174773      4.654845      5.388699
  Mo     -3.148624      3.027418      4.110975
  N      -4.106167      1.590499      5.369672
  C      -3.150691      0.970216      6.277251
  C      -2.208250      2.037648      6.783712
  N      -1.511255      2.727404      5.643348
  C      -1.014964      4.071126      6.090832
  C      -2.212752      4.961260      6.411440
  C      -0.369680      1.861668      5.140503
  C      -0.571790      1.477846      3.671873
  N      -1.993010      1.419545      3.502317
  H      -1.904273      6.020514      6.383180
  H      -2.611085      4.773072      7.425778
  H      -0.445401      4.493557      5.253088
  H      -0.342601      3.950521      6.954801
  H      -0.078021      0.514736      3.458044
  H      -0.122438      2.240259      3.008084
  H      -0.348336      0.958135      5.761728
  H       0.574559      2.400105      5.291256
  H      -3.658907      0.525640      7.148798
  H      -2.592570      0.154395      5.776256
  H      -2.795555      2.785590      7.327881
  H      -1.448460      1.627061      7.466647
  C     -10.252801     -0.298383      6.443528
  C      -9.490022      0.965030      6.780909
  O      -9.924861      2.081724      6.490611
  N      -8.311716      0.751576      7.457797
  C      -7.438620      1.703596      7.995016
  C      -6.261606      1.233110      8.606489
  C      -5.364191      2.119625      9.191861
  C      -5.645859      3.480397      9.182679
  F      -4.725968      4.327373      9.714649
  C      -6.801518      3.986670      8.578396
  C      -7.086132      5.459628      8.547422
  O      -6.892125      6.176284      9.514931
  C      -7.576289      6.032629      7.207473
  C      -6.684182      5.553392      6.092916
  C      -7.197679      4.928654      4.941569
  C      -6.331503      4.292859      4.060267
  N      -5.005921      4.293240      4.257470
  C      -4.492870      4.943492      5.348561
  C      -5.301947      5.610632      6.273805
  C      -7.685987      3.083986      7.969717
  C      -2.688986     -4.695087      7.741637
  C      -2.849266     -4.181278      6.329339
  O      -3.402252     -3.106284      6.083340
  N      -2.334707     -5.001760      5.352883
  C      -2.292097     -4.774016      3.962140
  C      -1.280407     -5.411360      3.222394
  C      -1.192726     -5.239059      1.845692
  C      -2.107564     -4.408511      1.209801
  F      -2.014212     -4.273189     -0.138555
  C      -3.136363     -3.767983      1.908504
  C      -4.185825     -2.913308      1.265263
  O      -5.341948     -2.956164      1.656356
  C      -3.760664     -1.888390      0.200617
  C      -3.743968     -0.554265      0.903882
  C      -4.886844      0.270635      0.889888
  C      -4.918711      1.407401      1.684835
  N      -3.884833      1.727849      2.472396
  C      -2.766543      0.937158      2.502486
  C      -2.647807     -0.199297      1.690235
  C      -3.223038     -3.973551      3.295127
  C      -5.982872     -6.455266     13.151574
  C      -5.816838     -6.735694     11.673841
  O      -5.320659     -7.778889     11.255701
  N      -6.276099     -5.728613     10.845326
  C      -6.274620     -5.683457      9.443210
  C      -5.997744     -6.805518      8.636099
  C      -6.027263     -6.680540      7.250731
  C      -6.320391     -5.456408      6.663943
  F      -6.347102     -5.408835      5.307751
  C      -6.598140     -4.314146      7.432165
  C      -6.882850     -2.946737      6.900562
  O      -7.281935     -2.070206      7.669504
  C      -6.642540     -2.666068      5.428814
  C      -6.526998     -1.208285      5.089454
  C      -7.519682     -0.536749      4.369989
  C      -7.311273      0.808553      4.067505
  N      -6.214524      1.488651      4.399287
  C      -5.239559      0.851816      5.092153
  C      -5.383077     -0.505571      5.466254
  C      -6.574118     -4.465410      8.828307
  H     -10.618155     -0.229362      5.411501
  H      -9.661254     -1.213357      6.570298
  H     -11.132263     -0.354061      7.102227
  H      -7.999315     -0.222034      7.534318
  H      -6.054582      0.161248      8.615303
  H      -4.445529      1.766596      9.661864
  H      -7.562879      7.127106      7.307456
  H      -8.616839      5.722543      7.026066
  H      -8.271951      4.886939      4.764975
  H      -6.699852      3.761813      3.185784
  H      -4.860435      6.056655      7.165947
  H      -8.588752      3.440745      7.481210
  H      -2.205213     -3.916279      8.345960
  H      -3.687244     -4.867950      8.167651
  H      -2.110574     -5.624600      7.814816
  H      -1.823863     -5.818418      5.677137
  H      -0.555822     -6.049824      3.732148
  H      -0.425356     -5.743469      1.258534
  H      -2.775566     -2.128472     -0.212696
  H      -4.511360     -1.897174     -0.600332
  H      -5.750578      0.010134      0.280509
  H      -5.781631      2.070853      1.709546
  H      -1.756097     -0.824859      1.740459
  H      -4.024750     -3.485737      3.840564
  H      -6.697299     -7.181001     13.565437
  H      -5.019729     -6.623937     13.650593
  H      -6.337212     -5.441220     13.376915
  H      -6.626020     -4.893163     11.305794
  H      -5.762642     -7.757893      9.103532
  H      -5.830843     -7.540442      6.609795
  H      -7.455692     -3.146138      4.859096
  H      -5.724050     -3.190215      5.134638
  H      -8.426645     -1.046953      4.045104
  H      -8.074691      1.371621      3.519206
  H      -4.591997     -1.039111      5.990638
  H      -6.791194     -3.578301      9.427143
  N      -2.226372      4.064643      2.894192
  N      -1.555833      4.649732      2.066470
  H      -2.099961      5.087062      1.296253
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945847448866
  N      -3.174866      4.658901      5.391099
  Mo     -3.149088      3.030211      4.113360
  N      -4.108107      1.592930      5.370276
  C      -3.154972      0.971998      6.279718
  C      -2.213452      2.039223      6.788382
  N      -1.514145      2.728368      5.649338
  C      -1.017400      4.071614      6.097416
  C      -2.214860      4.962603      6.416600
  C      -0.372904      1.861386      5.148327
  C      -0.570517      1.482384      3.677801
  N      -1.991126      1.425463      3.504063
  H      -1.904977      6.021512      6.390705
  H      -2.615681      4.773235      7.429748
  H      -0.446598      4.493777      5.260366
  H      -0.346093      3.950551      6.962181
  H      -0.076559      0.519798      3.462174
  H      -0.118964      2.246883      3.017874
  H      -0.356722      0.955555      5.766384
  H       0.572121      2.396856      5.304769
  H      -3.664943      0.526709      7.149830
  H      -2.595441      0.156628      5.779256
  H      -2.802160      2.787210      7.331015
  H      -1.454942      1.629092      7.473029
  C     -10.244193     -0.303383      6.436298
  C      -9.483893      0.961388      6.773814
  O      -9.919852      2.077094      6.481217
  N      -8.308198      0.750241      7.455842
  C      -7.438119      1.703833      7.995183
  C      -6.261990      1.234908      8.609408
  C      -5.366434      2.122739      9.195634
  C      -5.649658      3.483142      9.185323
  F      -4.731625      4.331462      9.718347
  C      -6.804669      3.987957      8.578528
  C      -7.091041      5.460637      8.547464
  O      -6.895365      6.177480      9.514565
  C      -7.578374      6.034778      7.206895
  C      -6.685098      5.556470      6.092649
  C      -7.197615      4.932763      4.940383
  C      -6.330375      4.297779      4.059553
  N      -5.005091      4.297739      4.258134
  C      -4.492729      4.947296      5.350238
  C      -5.303107      5.613870      6.274944
  C      -7.686754      3.084030      7.968211
  C      -2.695213     -4.691369      7.748405
  C      -2.851130     -4.177901      6.335462
  O      -3.397869     -3.100095      6.088082
  N      -2.348548     -5.006665      5.359644
  C      -2.308087     -4.783877      3.968039
  C      -1.306950     -5.436237      3.227038
  C      -1.221572     -5.269661      1.849475
  C      -2.127993     -4.429869      1.213742
  F      -2.039542     -4.302452     -0.135752
  C      -3.146669     -3.774650      1.913645
  C      -4.189220     -2.911596      1.269997
  O      -5.345526     -2.945264      1.661211
  C      -3.755075     -1.888677      0.206882
  C      -3.740236     -0.553661      0.908440
  C      -4.883747      0.270266      0.893061
  C      -4.916788      1.407806      1.686939
  N      -3.883163      1.730676      2.473810
  C      -2.764033      0.940897      2.504961
  C      -2.644445     -0.196708      1.694493
  C      -3.231770     -3.974705      3.301172
  C      -5.964688     -6.447522     13.143390
  C      -5.797508     -6.728730     11.665943
  O      -5.296263     -7.770007     11.248947
  N      -6.262737     -5.725210     10.836474
  C      -6.262399     -5.681730      9.434202
  C      -5.984342     -6.804249      8.628153
  C      -6.016145     -6.681052      7.242689
  C      -6.312430     -5.458251      6.654660
  F      -6.344023     -5.413891      5.298489
  C      -6.590943     -4.315297      7.421874
  C      -6.878986     -2.948367      6.890002
  O      -7.280655     -2.073248      7.659233
  C      -6.639423     -2.665851      5.418602
  C      -6.525482     -1.207390      5.081495
  C      -7.517944     -0.536261      4.361303
  C      -7.310135      0.809487      4.060696
  N      -6.214825      1.490416      4.395590
  C      -5.240893      0.854462      5.090736
  C      -5.383683     -0.503698      5.462255
  C      -6.565114     -4.465091      8.818147
  H     -10.609760     -0.234610      5.404336
  H      -9.650577     -1.217086      6.562704
  H     -11.123310     -0.361399      7.095368
  H      -7.994899     -0.223182      7.535071
  H      -6.053575      0.163302      8.618872
  H      -4.448210      1.770866      9.667358
  H      -7.564350      7.129129      7.308048
  H      -8.618889      5.725773      7.023639
  H      -8.271709      4.891095      4.762803
  H      -6.697795      3.767609      3.184134
  H      -4.862651      6.059831      7.167645
  H      -8.588796      3.439488      7.477676
  H      -2.194541     -3.920136      8.348728
  H      -3.694797     -4.844234      8.178739
  H      -2.133755     -5.631160      7.821860
  H      -1.844580     -5.827241      5.684802
  H      -0.588814     -6.082234      3.736436
  H      -0.462788     -5.786057      1.261586
  H      -2.767748     -2.131527     -0.199168
  H      -4.500088     -1.897341     -0.599450
  H      -5.747022      0.008132      0.283752
  H      -5.780365      2.070509      1.710870
  H      -1.752380     -0.821687      1.745831
  H      -4.026321     -3.476183      3.847462
  H      -6.675947     -7.175930     13.558043
  H      -5.000844     -6.611442     13.642620
  H      -6.323517     -5.434811     13.367642
  H      -6.615949     -4.890725     11.296192
  H      -5.747254     -7.755711      9.096319
  H      -5.819778     -7.541593      6.602591
  H      -7.452516     -3.145848      4.848714
  H      -5.720781     -3.188633      5.122953
  H      -8.423906     -1.046877      4.034380
  H      -8.073475      1.372519      3.512206
  H      -4.592720     -1.037256      5.986913
  H      -6.783229     -3.577681      9.416211
  N      -2.227004      4.070813      2.899011
  N      -1.556137      4.658570      2.073488
  H      -2.100373      5.097523      1.304364
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945870783808
  N      -3.173151      4.660231      5.392729
  Mo     -3.147394      3.030588      4.113986
  N      -4.107305      1.591940      5.367845
  C      -3.156726      0.969411      6.278875
  C      -2.216654      2.036094      6.791409
  N      -1.515005      2.726339      5.654887
  C      -1.018698      4.068909      6.105083
  C      -2.216369      4.960077      6.422461
  C      -0.373460      1.859146      5.155484
  C      -0.565084      1.487671      3.682259
  N      -1.984909      1.431140      3.503332
  H      -1.905133      6.018684      6.400464
  H      -2.620891      4.768327      7.433656
  H      -0.446102      4.491770      5.269579
  H      -0.349117      3.946957      6.971079
  H      -0.069946      0.526475      3.463365
  H      -0.111562      2.255932      3.028059
  H      -0.363345      0.949665      5.768316
  H       0.572157      2.391212      5.319832
  H      -3.668562      0.522252      7.146781
  H      -2.595367      0.155452      5.778088
  H      -2.807178      2.783135      7.333347
  H      -1.459497      1.625845      7.477495
  C     -10.251477     -0.304154      6.437162
  C      -9.489187      0.960254      6.771617
  O      -9.924657      2.076020      6.478332
  N      -8.314169      0.748835      7.454542
  C      -7.443600      1.702194      7.993778
  C      -6.268411      1.232474      8.609185
  C      -5.372420      2.119798      9.195618
  C      -5.654431      3.480375      9.184479
  F      -4.735938      4.328129      9.717575
  C      -6.808553      3.986000      8.576572
  C      -7.093808      5.458816      8.545122
  O      -6.897176      6.175611      9.512125
  C      -7.579593      6.033477      7.204325
  C      -6.685162      5.555117      6.090796
  C      -7.196452      4.931819      4.937897
  C      -6.327494      4.298097      4.057807
  N      -5.002536      4.298651      4.257748
  C      -4.490988      4.947946      5.350795
  C      -5.303485      5.612977      6.274922
  C      -7.690933      3.082600      7.965890
  C      -2.697758     -4.678404      7.753965
  C      -2.859025     -4.172363      6.338879
  O      -3.401468     -3.093150      6.088243
  N      -2.362587     -5.007800      5.365503
  C      -2.322981     -4.791287      3.972966
  C      -1.331005     -5.458051      3.232346
  C      -1.246243     -5.297830      1.853939
  C      -2.144296     -4.450172      1.216830
  F      -2.057881     -4.327758     -0.133294
  C      -3.154039     -3.781191      1.916333
  C      -4.187577     -2.909328      1.269957
  O      -5.345665     -2.935176      1.656110
  C      -3.740267     -1.889685      0.209133
  C      -3.728694     -0.553546      0.908306
  C      -4.873081      0.269006      0.890300
  C      -4.908856      1.406700      1.683853
  N      -3.876808      1.731877      2.471833
  C      -2.756366      0.943683      2.504795
  C      -2.634572     -0.194741      1.695972
  C      -3.238991     -3.974458      3.304646
  C      -5.940059     -6.445338     13.135816
  C      -5.773357     -6.723500     11.657758
  O      -5.263823     -7.759978     11.238751
  N      -6.248770     -5.723201     10.830261
  C      -6.251318     -5.678522      9.427962
  C      -5.970614     -6.799381      8.620510
  C      -6.006152     -6.675267      7.235224
  C      -6.308892     -5.453318      6.648746
  F      -6.344926     -5.408467      5.292713
  C      -6.589706     -4.311920      7.417387
  C      -6.883120     -2.945430      6.887039
  O      -7.285796     -2.072246      7.657938
  C      -6.648354     -2.661492      5.415249
  C      -6.531670     -1.202740      5.079182
  C      -7.523427     -0.529121      4.360170
  C      -7.312047      0.816159      4.059616
  N      -6.214646      1.494086      4.393548
  C      -5.241570      0.855924      5.087740
  C      -5.387820     -0.502181      5.458916
  C      -6.560015     -4.462598      8.813495
  H     -10.622616     -0.234473      5.407312
  H      -9.657098     -1.217925      6.559711
  H     -11.126844     -0.363010      7.101184
  H      -8.001548     -0.224691      7.534963
  H      -6.060967      0.160699      8.619321
  H      -4.454923      1.767161      9.668174
  H      -7.565000      7.127765      7.305955
  H      -8.620112      5.725179      7.019983
  H      -8.270291      4.889916      4.759022
  H      -6.693514      3.768519      3.181395
  H      -4.864681      6.059443      7.168203
  H      -8.592262      3.438606      7.474499
  H      -2.176554     -3.912006      8.343143
  H      -3.695350     -4.809404      8.195673
  H      -2.152321     -5.627439      7.828831
  H      -1.861519     -5.829084      5.693381
  H      -0.619280     -6.110381      3.742699
  H      -0.494418     -5.825127      1.266796
  H      -2.749292     -2.136437     -0.185639
  H      -4.476363     -1.898504     -0.605488
  H      -5.734960      0.005172      0.279778
  H      -5.773381      2.068219      1.706277
  H      -1.742242     -0.819154      1.749690
  H      -4.026044     -3.464077      3.850628
  H      -6.645414     -7.179346     13.550702
  H      -4.974316     -6.602890     13.633397
  H      -6.305910     -5.435531     13.361862
  H      -6.607114     -4.891725     11.291459
  H      -5.728626     -7.750275      9.087257
  H      -5.808054     -7.534605      6.594039
  H      -7.465302     -3.138482      4.848296
  H      -5.732805     -3.186718      5.114668
  H      -8.431140     -1.037134      4.034145
  H      -8.074166      1.381343      3.511624
  H      -4.597751     -1.038085      5.982588
  H      -6.779933     -3.576380      9.412667
  N      -2.225865      4.077270      2.903281
  N      -1.553947      4.668159      2.080894
  H      -2.097992      5.109809      1.313009
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945887317366
  N      -3.171489      4.656961      5.402739
  Mo     -3.149518      3.028293      4.119633
  N      -4.111797      1.587116      5.366798
  C      -3.165564      0.961782      6.280842
  C      -2.225820      2.026009      6.798906
  N      -1.519659      2.716856      5.665943
  C      -1.021337      4.056945      6.120410
  C      -2.217851      4.949212      6.437522
  C      -0.379320      1.847965      5.167291
  C      -0.564481      1.488629      3.690372
  N      -1.983438      1.434302      3.505435
  H      -1.903451      6.007000      6.421650
  H      -2.626800      4.753655      7.446116
  H      -0.446069      4.480997      5.287303
  H      -0.353962      3.931462      6.987572
  H      -0.068979      0.528969      3.465922
  H      -0.108019      2.261945      3.044271
  H      -0.378399      0.932988      5.771946
  H       0.568085      2.373481      5.342029
  H      -3.681099      0.512955      7.145621
  H      -2.602790      0.148986      5.780235
  H      -2.816933      2.772814      7.340516
  H      -1.471569      1.613258      7.486692
  C     -10.257534     -0.289156      6.403103
  C      -9.493089      0.970114      6.751676
  O      -9.921033      2.089329      6.460319
  N      -8.321266      0.750046      7.436980
  C      -7.448860      1.697976      7.983102
  C      -6.275484      1.222434      8.597741
  C      -5.378698      2.104864      9.190503
  C      -5.657811      3.466039      9.185892
  F      -4.738011      4.308985      9.724282
  C      -6.809887      3.977279      8.578686
  C      -7.091817      5.450697      8.552853
  O      -6.895414      6.163097      9.523162
  C      -7.577560      6.030827      7.214481
  C      -6.683656      5.554047      6.099598
  C      -7.195256      4.934872      4.944711
  C      -6.325778      4.302262      4.064124
  N      -5.001261      4.300046      4.265685
  C      -4.488857      4.946408      5.360480
  C      -5.302190      5.609504      6.285194
  C      -7.693196      3.078875      7.962159
  C      -2.687154     -4.658134      7.757758
  C      -2.860378     -4.161931      6.340590
  O      -3.402300     -3.082986      6.087133
  N      -2.371891     -5.004064      5.369003
  C      -2.339207     -4.796061      3.975199
  C      -1.362792     -5.482103      3.231370
  C      -1.284839     -5.331149      1.851435
  C      -2.174942     -4.474103      1.215773
  F      -2.097192     -4.358463     -0.135499
  C      -3.169537     -3.786725      1.918684
  C      -4.194743     -2.905363      1.271974
  O      -5.352826     -2.919780      1.658123
  C      -3.735025     -1.889406      0.212854
  C      -3.724382     -0.551969      0.909262
  C      -4.868781      0.270486      0.889450
  C      -4.906131      1.407392      1.683841
  N      -3.875437      1.732894      2.473485
  C      -2.753872      0.945680      2.506939
  C      -2.631303     -0.193051      1.698683
  C      -3.247606     -3.969295      3.308510
  C      -5.913466     -6.422151     13.135793
  C      -5.739112     -6.698569     11.658345
  O      -5.209651     -7.725837     11.241312
  N      -6.231890     -5.708465     10.828820
  C      -6.232890     -5.666539      9.426400
  C      -5.937037     -6.785687      8.621966
  C      -5.972164     -6.665044      7.236380
  C      -6.289476     -5.448363      6.646755
  F      -6.324289     -5.406840      5.290546
  C      -6.584909     -4.308680      7.412323
  C      -6.892128     -2.946858      6.877820
  O      -7.301754     -2.074842      7.646434
  C      -6.656672     -2.664183      5.406060
  C      -6.537338     -1.205625      5.068672
  C      -7.525139     -0.532311      4.343781
  C      -7.311054      0.812796      4.043320
  N      -6.214998      1.490209      4.382396
  C      -5.246080      0.852375      5.082312
  C      -5.395138     -0.505653      5.453445
  C      -6.555329     -4.455724      8.808875
  H     -10.625973     -0.208464      5.373104
  H      -9.665437     -1.205387      6.518256
  H     -11.134350     -0.352682      7.064740
  H      -8.011477     -0.224873      7.512091
  H      -6.070023      0.150256      8.601838
  H      -4.462741      1.747696      9.662631
  H      -7.560967      7.124726      7.319687
  H      -8.618644      5.724885      7.029420
  H      -8.268909      4.895368      4.764464
  H      -6.691395      3.775668      3.185706
  H      -4.864290      6.054278      7.179797
  H      -8.592892      3.439325      7.470791
  H      -2.137452     -3.898659      8.330141
  H      -3.679842     -4.760617      8.217265
  H      -2.162243     -5.618602      7.833082
  H      -1.872035     -5.825307      5.698841
  H      -0.657486     -6.142432      3.740417
  H      -0.544778     -5.872977      1.262600
  H      -2.741307     -2.141071     -0.172088
  H      -4.463132     -1.897910     -0.609081
  H      -5.729644      0.006482      0.277610
  H      -5.771506      2.067819      1.706368
  H      -1.739870     -0.818522      1.754818
  H      -4.021607     -3.442439      3.857264
  H      -6.607469     -7.167474     13.549680
  H      -4.946383     -6.563216     13.635664
  H      -6.296693     -5.418438     13.360266
  H      -6.605210     -4.882514     11.288043
  H      -5.683526     -7.732512      9.090992
  H      -5.762476     -7.523245      6.597349
  H      -7.475502     -3.139614      4.840342
  H      -5.743074     -3.191856      5.104269
  H      -8.431726     -1.039795      4.014064
  H      -8.070050      1.378349      3.491420
  H      -4.608281     -1.041798      5.981644
  H      -6.786449     -3.570801      9.405699
  N      -2.226560      4.082740      2.914372
  N      -1.551159      4.675584      2.096506
  H      -2.093594      5.125498      1.331825
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945898880337
  N      -3.170739      4.658055      5.399264
  Mo     -3.148604      3.028984      4.116045
  N      -4.108626      1.586914      5.362148
  C      -3.161713      0.962023      6.275890
  C      -2.223039      2.026833      6.794770
  N      -1.517439      2.719358      5.662469
  C      -1.020281      4.059733      6.117378
  C      -2.217491      4.951236      6.433976
  C      -0.376439      1.851563      5.163804
  C      -0.560253      1.494818      3.686245
  N      -1.978952      1.437917      3.500914
  H      -1.903587      6.009200      6.417776
  H      -2.626471      4.755815      7.442579
  H      -0.444644      4.484170      5.284736
  H      -0.353490      3.934514      6.985029
  H      -0.062655      0.536562      3.460359
  H      -0.105336      2.270252      3.041600
  H      -0.376578      0.935220      5.766383
  H       0.570929      2.376442      5.340710
  H      -3.676677      0.512564      7.140573
  H      -2.598262      0.149959      5.774949
  H      -2.814166      2.772673      7.337596
  H      -1.468704      1.613211      7.482006
  C     -10.266625     -0.289806      6.414004
  C      -9.497726      0.969209      6.753692
  O      -9.924950      2.088125      6.460056
  N      -8.326719      0.749556      7.440553
  C      -7.452764      1.697528      7.984571
  C      -6.280811      1.221065      8.601158
  C      -5.383090      2.102943      9.193223
  C      -5.659871      3.464567      9.186076
  F      -4.739356      4.306658      9.724690
  C      -6.810679      3.976772      8.577382
  C      -7.090654      5.450535      8.550318
  O      -6.895482      6.163029      9.520815
  C      -7.577272      6.030145      7.212041
  C      -6.683502      5.553450      6.097011
  C      -7.195385      4.933332      4.942741
  C      -6.325839      4.300780      4.062147
  N      -5.001348      4.299230      4.263372
  C      -4.488578      4.946769      5.357149
  C      -5.301930      5.609774      6.281878
  C      -7.694987      3.078794      7.961533
  C      -2.695482     -4.662228      7.765238
  C      -2.867089     -4.165165      6.348187
  O      -3.414925     -3.089201      6.094527
  N      -2.371941     -5.003684      5.376931
  C      -2.337828     -4.795593      3.983200
  C      -1.361616     -5.483162      3.240521
  C      -1.281824     -5.332833      1.860587
  C      -2.170661     -4.475416      1.223692
  F      -2.091253     -4.358812     -0.127391
  C      -3.165193     -3.786925      1.925385
  C      -4.188929     -2.905918      1.275907
  O      -5.347724     -2.919286      1.659882
  C      -3.726713     -1.893403      0.214584
  C      -3.716737     -0.553989      0.907091
  C      -4.861714      0.267587      0.885110
  C      -4.901153      1.404758      1.678981
  N      -3.871785      1.731751      2.469637
  C      -2.748542      0.946809      2.503417
  C      -2.624479     -0.192935      1.696658
  C      -3.244446     -3.967662      3.315302
  C      -5.898712     -6.431920     13.128485
  C      -5.730688     -6.705229     11.649759
  O      -5.203509     -7.731860     11.228287
  N      -6.226338     -5.713135     10.824338
  C      -6.233082     -5.668690      9.421992
  C      -5.944304     -6.787461      8.614518
  C      -5.984662     -6.664301      7.229325
  C      -6.300239     -5.445550      6.643120
  F      -6.340658     -5.401680      5.287126
  C      -6.588504     -4.306109      7.411757
  C      -6.892809     -2.942269      6.880804
  O      -7.302405     -2.071946      7.651347
  C      -6.665221     -2.658333      5.407978
  C      -6.542759     -1.199738      5.071283
  C      -7.530501     -0.523658      4.348858
  C      -7.313093      0.820675      4.047291
  N      -6.213981      1.494778      4.383018
  C      -5.245087      0.854185      5.080157
  C      -5.397146     -0.503162      5.452629
  C      -6.553986     -4.455705      8.807945
  H     -10.637446     -0.213700      5.384552
  H      -9.676797     -1.207070      6.532703
  H     -11.141925     -0.347304      7.078185
  H      -8.018588     -0.225413      7.519273
  H      -6.077925      0.148412      8.607838
  H      -4.468394      1.744973      9.667184
  H      -7.561292      7.124076      7.316978
  H      -8.618217      5.723551      7.027262
  H      -8.269086      4.892959      4.763012
  H      -6.691444      3.772835      3.184533
  H      -4.864119      6.055520      7.176054
  H      -8.593835      3.439903      7.469127
  H      -2.142434     -3.904990      8.337483
  H      -3.688415     -4.761023      8.224929
  H      -2.173763     -5.624463      7.840170
  H      -1.870356     -5.823629      5.707368
  H      -0.657611     -6.144153      3.750558
  H      -0.541393     -5.875480      1.272988
  H      -2.732383     -2.146834     -0.167951
  H      -4.453180     -1.903911     -0.608827
  H      -5.721816      0.002353      0.272737
  H      -5.767810      2.063525      1.701147
  H      -1.732856     -0.817968      1.754625
  H      -4.017510     -3.438630      3.863281
  H      -6.592177     -7.177181     13.543394
  H      -4.929843     -6.575522     13.624144
  H      -6.279618     -5.428190     13.356814
  H      -6.596957     -4.887668     11.286598
  H      -5.691977     -7.735945      9.080812
  H      -5.780616     -7.522098      6.587922
  H      -7.489767     -3.129712      4.847028
  H      -5.756077     -3.189254      5.098895
  H      -8.439238     -1.028762      4.021377
  H      -8.071292      1.388334      3.496474
  H      -4.610554     -1.041504      5.978955
  H      -6.779550     -3.571024      9.407219
  N      -2.226284      4.085661      2.910874
  N      -1.550323      4.678959      2.093826
  H      -2.092555      5.130776      1.330101
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945909803871
  N      -3.172930      4.655885      5.401382
  Mo     -3.150709      3.027773      4.117389
  N      -4.111402      1.585092      5.361803
  C      -3.164949      0.961052      6.276564
  C      -2.226556      2.025938      6.795642
  N      -1.519861      2.718174      5.663677
  C      -1.022216      4.058267      6.118868
  C      -2.219189      4.950313      6.435104
  C      -0.378995      1.849791      5.165864
  C      -0.562010      1.493614      3.688219
  N      -1.980564      1.436318      3.502228
  H      -1.905275      6.008278      6.417546
  H      -2.627590      4.756157      7.444238
  H      -0.445769      4.482237      5.286574
  H      -0.356117      3.932542      6.986991
  H      -0.063864      0.535609      3.462322
  H      -0.107266      2.269372      3.043830
  H      -0.380220      0.933361      5.768298
  H       0.568702      2.373859      5.343527
  H      -3.680740      0.512657      7.141427
  H      -2.601474      0.148164      5.776950
  H      -2.817210      2.772176      7.338409
  H      -1.473094      1.611234      7.483251
  C     -10.263187     -0.292675      6.422615
  C      -9.494203      0.967488      6.757728
  O      -9.923968      2.085652      6.465011
  N      -8.321962      0.749831      7.443211
  C      -7.448262      1.699078      7.985264
  C      -6.274072      1.224348      8.598855
  C      -5.376683      2.107455      9.189424
  C      -5.655933      3.468634      9.183741
  F      -4.735428      4.311972      9.720465
  C      -6.808871      3.979164      8.577769
  C      -7.090895      5.452579      8.551253
  O      -6.896217      6.165140      9.521787
  C      -7.578192      6.032030      7.213068
  C      -6.684697      5.555518      6.097875
  C      -7.196839      4.935333      4.943623
  C      -6.327972      4.301587      4.063176
  N      -5.003516      4.298551      4.264913
  C      -4.490618      4.945930      5.358424
  C      -5.303056      5.610510      6.282740
  C      -7.692957      3.079915      7.963434
  C      -2.695576     -4.662878      7.760679
  C      -2.866317     -4.165529      6.343685
  O      -3.412221     -3.088463      6.090288
  N      -2.367994     -5.002243      5.372574
  C      -2.333546     -4.794448      3.978816
  C      -1.356696     -5.481797      3.236846
  C      -1.276190     -5.331753      1.856915
  C      -2.164853     -4.474704      1.219248
  F      -2.085148     -4.359721     -0.131937
  C      -3.160171     -3.786415      1.920301
  C      -4.184732     -2.906346      1.270802
  O      -5.343652     -2.921659      1.654472
  C      -3.724679     -1.892032      0.210231
  C      -3.715164     -0.553635      0.904851
  C      -4.859937      0.268241      0.881918
  C      -4.900488      1.404593      1.676978
  N      -3.872327      1.730486      2.469609
  C      -2.748942      0.945822      2.503798
  C      -2.624031     -0.193433      1.696204
  C      -3.240241     -3.967208      3.310183
  C      -5.903069     -6.427123     13.131258
  C      -5.734292     -6.702082     11.652935
  O      -5.206097     -7.728735     11.232810
  N      -6.230057     -5.711110     10.826182
  C      -6.236113     -5.668132      9.423742
  C      -5.947773     -6.787900      8.617563
  C      -5.987175     -6.666095      7.232224
  C      -6.301639     -5.447701      6.644656
  F      -6.341084     -5.405177      5.288602
  C      -6.590191     -4.307451      7.411974
  C      -6.895207     -2.944324      6.879863
  O      -7.302645     -2.072846      7.650240
  C      -6.667579     -2.660467      5.406926
  C      -6.544912     -1.201878      5.070518
  C      -7.531992     -0.525976      4.347153
  C      -7.315109      0.818391      4.045822
  N      -6.216309      1.492894      4.382164
  C      -5.247784      0.852184      5.079685
  C      -5.399691     -0.504822      5.452911
  C      -6.556227     -4.455643      8.808332
  H     -10.634795     -0.219710      5.393198
  H      -9.673194     -1.209527      6.543601
  H     -11.138038     -0.348132      7.087567
  H      -8.012599     -0.224684      7.522335
  H      -6.069503      0.151991      8.604469
  H      -4.460239      1.750965      9.661131
  H      -7.562548      7.125971      7.317971
  H      -8.619057      5.725090      7.028369
  H      -8.270588      4.895466      4.763944
  H      -6.693973      3.773004      3.186126
  H      -4.864874      6.055628      7.177039
  H      -8.593445      3.439697      7.473094
  H      -2.140621     -3.907045      8.332958
  H      -3.688670     -4.759538      8.220398
  H      -2.175901     -5.626261      7.835363
  H      -1.866501     -5.822157      5.703230
  H      -0.652755     -6.142392      3.747492
  H      -0.535291     -5.874432      1.269936
  H      -2.730958     -2.143743     -0.174777
  H      -4.452734     -1.901637     -0.611764
  H      -5.719034      0.004345      0.267545
  H      -5.767198      2.063304      1.698595
  H      -1.732292     -0.818299      1.754289
  H      -4.013973     -3.438634      3.857716
  H      -6.596487     -7.172144     13.546684
  H      -4.934333     -6.569860     13.627431
  H      -6.284403     -5.423274     13.358312
  H      -6.601339     -4.885307     11.287307
  H      -5.696490     -7.736089      9.084944
  H      -5.783418     -7.524645      6.591739
  H      -7.492981     -3.130952      4.846441
  H      -5.759139     -3.191917      5.096712
  H      -8.440149     -1.031617      4.018832
  H      -8.073230      1.385779      3.494637
  H      -4.613391     -1.042752      5.980081
  H      -6.782000     -3.570367      9.406653
  N      -2.226046      4.083577      2.912940
  N      -1.548397      4.676336      2.096872
  H      -2.088663      5.129635      1.332800
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945921262142
  N      -3.174249      4.651481      5.404204
  Mo     -3.154426      3.025685      4.117855
  N      -4.113900      1.581161      5.359553
  C      -3.167271      0.957648      6.274347
  C      -2.228638      2.022261      6.793430
  N      -1.521738      2.714643      5.661548
  C      -1.022245      4.053829      6.117138
  C      -2.218022      4.946977      6.435096
  C      -0.381993      1.845403      5.162988
  C      -0.564917      1.492869      3.684760
  N      -1.983468      1.435119      3.499301
  H      -1.903870      6.004860      6.415596
  H      -2.623981      4.754308      7.445569
  H      -0.445703      4.477355      5.284709
  H      -0.355871      3.926594      6.984842
  H      -0.066001      0.535806      3.456460
  H      -0.111251      2.270460      3.041790
  H      -0.385463      0.927679      5.763431
  H       0.566672      2.367168      5.342458
  H      -3.683370      0.510132      7.139594
  H      -2.604342      0.143838      5.775386
  H      -2.818083      2.768721      7.337165
  H      -1.475567      1.605693      7.480451
  C     -10.258911     -0.288060      6.410085
  C      -9.490944      0.970969      6.751686
  O      -9.918020      2.090005      6.458555
  N      -8.320529      0.750962      7.439633
  C      -7.446905      1.698455      7.984467
  C      -6.272656      1.222027      8.596560
  C      -5.375374      2.103515      9.189542
  C      -5.654485      3.464826      9.187280
  F      -4.733700      4.306663      9.725951
  C      -6.807282      3.977052      8.582595
  C      -7.088697      5.450763      8.559269
  O      -6.892507      6.161395      9.530875
  C      -7.574947      6.033516      7.222020
  C      -6.683224      5.557254      6.105450
  C      -7.197651      4.938469      4.951322
  C      -6.331463      4.303096      4.069452
  N      -5.006723      4.297362      4.269812
  C      -4.491643      4.943664      5.362566
  C      -5.301127      5.609986      6.288199
  C      -7.691616      3.079356      7.966317
  C      -2.695260     -4.657546      7.763970
  C      -2.865314     -4.159435      6.347195
  O      -3.414589     -3.083937      6.094228
  N      -2.361929     -4.992958      5.376111
  C      -2.329597     -4.786924      3.982098
  C      -1.352950     -5.474722      3.240302
  C      -1.273801     -5.326884      1.860082
  C      -2.163593     -4.471564      1.221709
  F      -2.085226     -4.359517     -0.129760
  C      -3.158972     -3.782956      1.922543
  C      -4.185293     -2.905170      1.272806
  O      -5.344030     -2.922228      1.657246
  C      -3.729498     -1.892846      0.208444
  C      -3.718185     -0.553717      0.901657
  C      -4.863070      0.268070      0.879305
  C      -4.903888      1.403741      1.675425
  N      -3.875856      1.728853      2.468458
  C      -2.751614      0.945333      2.500775
  C      -2.626645     -0.193273      1.692033
  C      -3.237574     -3.961388      3.312945
  C      -5.905890     -6.420923     13.133514
  C      -5.734412     -6.697119     11.655735
  O      -5.202981     -7.722783     11.237303
  N      -6.231946     -5.708428     10.827268
  C      -6.236213     -5.667026      9.424714
  C      -5.947384     -6.787817      8.620183
  C      -5.984631     -6.667562      7.234642
  C      -6.297920     -5.449665      6.645349
  F      -6.334589     -5.408225      5.289196
  C      -6.587776     -4.308688      7.410946
  C      -6.892815     -2.946590      6.876883
  O      -7.299277     -2.073438      7.645978
  C      -6.668212     -2.664946      5.402982
  C      -6.545104     -1.206815      5.065702
  C      -7.531178     -0.531465      4.340672
  C      -7.315303      0.812952      4.039619
  N      -6.217535      1.488492      4.377893
  C      -5.249833      0.847880      5.076783
  C      -5.400810     -0.508909      5.449955
  C      -6.555370     -4.455213      8.807541
  H     -10.623201     -0.213724      5.378097
  H      -9.670904     -1.205734      6.534298
  H     -11.138541     -0.342840      7.068741
  H      -8.012077     -0.224152      7.517320
  H      -6.068246      0.149608      8.599013
  H      -4.458823      1.745966      9.660257
  H      -7.557386      7.127271      7.328724
  H      -8.616413      5.728797      7.037011
  H      -8.271752      4.900109      4.773206
  H      -6.699571      3.774418      3.193356
  H      -4.860830      6.053419      7.182279
  H      -8.591943      3.440498      7.476629
  H      -2.136676     -3.904140      8.335973
  H      -3.688264     -4.750509      8.224459
  H      -2.179040     -5.622868      7.837911
  H      -1.858854     -5.811853      5.706909
  H      -0.648186     -6.134075      3.751417
  H      -0.533015     -5.870110      1.273461
  H      -2.737536     -2.144561     -0.180937
  H      -4.461423     -1.903503     -0.610054
  H      -5.722482      0.004581      0.265186
  H      -5.771236      2.061602      1.698481
  H      -1.734541     -0.817737      1.749030
  H      -4.011027     -3.432359      3.860663
  H      -6.598596     -7.166766     13.548670
  H      -4.937588     -6.561429     13.631171
  H      -6.289394     -5.417558     13.358991
  H      -6.605675     -4.882904     11.286907
  H      -5.697220     -7.735583      9.088942
  H      -5.780236     -7.526812      6.595311
  H      -7.496435     -3.134158      4.845472
  H      -5.761842     -3.198036      5.089558
  H      -8.438442     -1.038028      4.011199
  H      -8.073496      1.379752      3.487970
  H      -4.614867     -1.046100      5.978347
  H      -6.781893     -3.569295      9.404618
  N      -2.228184      4.081652      2.914248
  N      -1.548945      4.674508      2.099702
  H      -2.086985      5.131508      1.336440
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945927095785
  N      -3.174944      4.644892      5.409405
  Mo     -3.157272      3.021091      4.120608
  N      -4.118656      1.575419      5.358171
  C      -3.174691      0.951083      6.275083
  C      -2.235998      2.014569      6.796315
  N      -1.526075      2.706246      5.665964
  C      -1.024137      4.043941      6.122789
  C      -2.218304      4.939448      6.440070
  C      -0.387418      1.834783      5.169072
  C      -0.566148      1.488875      3.689112
  N      -1.984266      1.432167      3.500269
  H      -1.902551      5.996831      6.420105
  H      -2.624601      4.748049      7.450669
  H      -0.445573      4.466513      5.291271
  H      -0.359127      3.914587      6.991205
  H      -0.066670      0.532874      3.457734
  H      -0.111122      2.269269      3.050506
  H      -0.397307      0.914507      5.765499
  H       0.562567      2.351967      5.354826
  H      -3.693408      0.504555      7.139269
  H      -2.611889      0.136219      5.777806
  H      -2.825327      2.761625      7.339333
  H      -1.484896      1.596393      7.484551
  C     -10.262004     -0.283258      6.406126
  C      -9.493511      0.975164      6.748920
  O      -9.919492      2.094649      6.456051
  N      -8.322931      0.753906      7.436347
  C      -7.448543      1.700238      7.981854
  C      -6.274116      1.222433      8.592577
  C      -5.376519      2.102620      9.186979
  C      -5.655284      3.464029      9.187242
  F      -4.734149      4.304650      9.727202
  C      -6.808105      3.977629      8.583807
  C      -7.088663      5.451570      8.562690
  O      -6.892529      6.160695      9.535367
  C      -7.572843      6.036647      7.225726
  C      -6.681646      5.559398      6.109304
  C      -7.197034      4.941883      4.954870
  C      -6.332365      4.304497      4.073042
  N      -5.007691      4.295320      4.274088
  C      -4.491525      4.940387      5.366963
  C      -5.299424      5.609046      6.292355
  C      -7.692971      3.081249      7.966348
  C      -2.698368     -4.659972      7.761224
  C      -2.867261     -4.160807      6.344640
  O      -3.424863     -3.089622      6.091533
  N      -2.355594     -4.989363      5.373826
  C      -2.323597     -4.783616      3.979923
  C      -1.346898     -5.471776      3.238420
  C      -1.267898     -5.324878      1.858127
  C      -2.158238     -4.470592      1.219153
  F      -2.079826     -4.358846     -0.132304
  C      -3.153663     -3.781873      1.919629
  C      -4.180882     -2.906300      1.268659
  O      -5.338576     -2.920545      1.656486
  C      -3.725597     -1.893717      0.204414
  C      -3.714728     -0.555054      0.898646
  C      -4.860099      0.266106      0.875931
  C      -4.902450      1.400851      1.673263
  N      -3.875549      1.725503      2.467899
  C      -2.750622      0.942829      2.500411
  C      -2.624186     -0.194857      1.690418
  C      -3.231470     -3.958220      3.310340
  C      -5.885628     -6.406259     13.134261
  C      -5.716999     -6.683434     11.656332
  O      -5.180350     -7.706180     11.237459
  N      -6.224001     -5.699414     10.828051
  C      -6.232518     -5.660414      9.425446
  C      -5.943754     -6.782132      8.622236
  C      -5.985396     -6.664701      7.236607
  C      -6.302990     -5.448557      6.645911
  F      -6.343974     -5.410059      5.289828
  C      -6.592898     -4.306633      7.410130
  C      -6.901494     -2.946034      6.874577
  O      -7.305168     -2.071569      7.643712
  C      -6.681719     -2.665676      5.399562
  C      -6.554805     -1.207919      5.061817
  C      -7.537911     -0.530836      4.334471
  C      -7.318901      0.812845      4.032592
  N      -6.220432      1.486543      4.372517
  C      -5.255387      0.844029      5.073452
  C      -5.409539     -0.512100      5.447323
  C      -6.556063     -4.450482      8.806949
  H     -10.625282     -0.208482      5.373811
  H      -9.674825     -1.201412      6.530684
  H     -11.142372     -0.337409      7.063827
  H      -8.015242     -0.221445      7.512950
  H      -6.070097      0.149933      8.593121
  H      -4.459876      1.744151      9.656825
  H      -7.553100      7.130263      7.333474
  H      -8.614842      5.734248      7.039813
  H      -8.271199      4.905899      4.776534
  H      -6.701384      3.776381      3.197031
  H      -4.858289      6.050819      7.186831
  H      -8.593360      3.443540      7.477635
  H      -2.134808     -3.909783      8.332719
  H      -3.691288     -4.747429      8.222787
  H      -2.187019     -5.627934      7.834519
  H      -1.849506     -5.806343      5.704814
  H      -0.642097     -6.130836      3.749874
  H      -0.526928     -5.868311      1.271932
  H      -2.733766     -2.145248     -0.185639
  H      -4.458042     -1.904070     -0.613579
  H      -5.718737      0.002974      0.260590
  H      -5.770247      2.058141      1.696219
  H      -1.731739     -0.818836      1.747516
  H      -4.004295     -3.428314      3.858072
  H      -6.573359     -7.155083     13.552340
  H      -4.915201     -6.541235     13.629282
  H      -6.273648     -5.404601     13.359573
  H      -6.600909     -4.875230     11.287493
  H      -5.690190     -7.728535      9.091998
  H      -5.781263     -7.524757      6.598285
  H      -7.514650     -3.131388      4.846024
  H      -5.779332     -3.202337      5.081242
  H      -8.445582     -1.035895      4.003742
  H      -8.074894      1.380569      3.478923
  H      -4.625630     -1.050360      5.977580
  H      -6.782309     -3.563856      9.403072
  N      -2.227324      4.078206      2.920298
  N      -1.544060      4.671038      2.109362
  H      -2.077786      5.132500      1.345776
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945933962015
  N      -3.175558      4.642275      5.412835
  Mo     -3.159303      3.019908      4.122195
  N      -4.121455      1.573028      5.357293
  C      -3.179503      0.948151      6.275877
  C      -2.241010      2.011134      6.798591
  N      -1.529219      2.701991      5.669073
  C      -1.025571      4.038702      6.126482
  C      -2.218632      4.935680      6.443563
  C      -0.391391      1.828871      5.173241
  C      -0.566504      1.488857      3.691658
  N      -1.984272      1.433155      3.499943
  H      -1.901767      5.992708      6.423738
  H      -2.625225      4.744641      7.454107
  H      -0.445980      4.460748      5.295386
  H      -0.361128      3.908050      6.995114
  H      -0.066708      0.533785      3.457365
  H      -0.110107      2.271761      3.057109
  H      -0.406674      0.906225      5.765859
  H       0.559526      2.342289      5.364638
  H      -3.699998      0.501848      7.139102
  H      -2.616360      0.132941      5.779673
  H      -2.831006      2.758522      7.340466
  H      -1.490974      1.593007      7.487999
  C     -10.260839     -0.279331      6.395940
  C      -9.491699      0.978054      6.741130
  O      -9.916505      2.098290      6.449504
  N      -8.322229      0.755111      7.429944
  C      -7.448519      1.700311      7.978422
  C      -6.275352      1.221302      8.590706
  C      -5.378648      2.100417      9.188103
  C      -5.657100      3.461870      9.189833
  F      -4.736997      4.301516      9.733015
  C      -6.808675      3.976648      8.584957
  C      -7.088651      5.450772      8.565669
  O      -6.894459      6.158174      9.539968
  C      -7.571709      6.038013      7.229260
  C      -6.680877      5.561037      6.112464
  C      -7.196919      4.944672      4.957716
  C      -6.333032      4.306757      4.075584
  N      -5.008402      4.295620      4.276933
  C      -4.491496      4.939786      5.370109
  C      -5.298629      5.609493      6.295532
  C      -7.692558      3.081435      7.964413
  C      -2.697632     -4.655992      7.764559
  C      -2.870106     -4.159200      6.347497
  O      -3.428788     -3.088736      6.093854
  N      -2.357960     -4.987917      5.377112
  C      -2.327261     -4.784011      3.983009
  C      -1.353469     -5.476164      3.241217
  C      -1.275359     -5.331003      1.860743
  C      -2.163723     -4.474723      1.221683
  F      -2.086365     -4.364640     -0.129975
  C      -3.156288     -3.782225      1.922357
  C      -4.181241     -2.904346      1.271052
  O      -5.339638     -2.917593      1.656845
  C      -3.723583     -1.894335      0.205328
  C      -3.712790     -0.554763      0.897800
  C      -4.858645      0.265728      0.874741
  C      -4.901753      1.400409      1.672098
  N      -3.875175      1.725606      2.466922
  C      -2.749655      0.943655      2.499516
  C      -2.622315     -0.193710      1.689285
  C      -3.233230     -3.956497      3.313405
  C      -5.869099     -6.397910     13.132183
  C      -5.703000     -6.675892     11.654105
  O      -5.163090     -7.696763     11.234844
  N      -6.216229     -5.694919     10.826091
  C      -6.227614     -5.657507      9.423465
  C      -5.940142     -6.780192      8.621161
  C      -5.984975     -6.664722      7.235494
  C      -6.304359     -5.449505      6.643799
  F      -6.349501     -5.413489      5.287814
  C      -6.592549     -4.306451      7.407095
  C      -6.901903     -2.946349      6.870631
  O      -7.305064     -2.071351      7.639496
  C      -6.685850     -2.667137      5.394824
  C      -6.557920     -1.209486      5.056680
  C      -7.539679     -0.532084      4.327803
  C      -7.319664      0.811490      4.026011
  N      -6.221585      1.484933      4.367691
  C      -5.257934      0.842168      5.070470
  C      -5.413117     -0.514002      5.443811
  C      -6.552831     -4.448543      8.804049
  H     -10.623560     -0.202820      5.363570
  H      -9.674327     -1.198036      6.519439
  H     -11.141612     -0.333862      7.053084
  H      -8.015559     -0.220638      7.505938
  H      -6.071432      0.148786      8.590043
  H      -4.462985      1.741102      9.659217
  H      -7.550763      7.131461      7.338427
  H      -8.614053      5.737049      7.042861
  H      -8.271125      4.910067      4.779364
  H      -6.702495      3.779649      3.199176
  H      -4.856972      6.050148      7.190292
  H      -8.591986      3.444702      7.474625
  H      -2.124581     -3.909048      8.330999
  H      -3.688670     -4.733652      8.231755
  H      -2.193854     -5.627895      7.837844
  H      -1.851518     -5.804531      5.708479
  H      -0.650227     -6.136917      3.752642
  H      -0.536672     -5.877403      1.274414
  H      -2.731365     -2.147556     -0.182666
  H      -4.454910     -1.905550     -0.613653
  H      -5.717236      0.001655      0.259761
  H      -5.769885      2.057251      1.695045
  H      -1.729550     -0.817212      1.746597
  H      -4.003459     -3.423229      3.861510
  H      -6.553732     -7.148337     13.552488
  H      -4.897216     -6.529634     13.625200
  H      -6.259581     -5.397189     13.357415
  H      -6.594520     -4.871355     11.285502
  H      -5.685193     -7.725927      9.091571
  H      -5.782206     -7.525645      6.597911
  H      -7.521328     -3.131636      4.844050
  H      -5.785478     -3.205186      5.073481
  H      -8.447202     -1.036713      3.996044
  H      -8.074606      1.379280      3.470987
  H      -4.630184     -1.052416      5.975345
  H      -6.777736     -3.561126      9.399500
  N      -2.227859      4.078761      2.924641
  N      -1.542024      4.672467      2.116645
  H      -2.073065      5.135548      1.352095
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945939648424
  N      -3.176174      4.639854      5.414206
  Mo     -3.160602      3.019018      4.122282
  N      -4.122415      1.571105      5.356422
  C      -3.181699      0.945477      6.275622
  C      -2.243412      2.008294      6.799272
  N      -1.531096      2.698684      5.669990
  C      -1.026183      4.034945      6.127181
  C      -2.218348      4.933203      6.444165
  C      -0.393990      1.824296      5.174673
  C      -0.565804      1.490198      3.691430
  N      -1.983288      1.434957      3.497384
  H      -1.900801      5.989995      6.423515
  H      -2.624513      4.742980      7.455043
  H      -0.446193      4.456415      5.296044
  H      -0.361706      3.903728      6.995698
  H      -0.065532      0.536219      3.453895
  H      -0.108354      2.275828      3.060989
  H      -0.414375      0.899161      5.763254
  H       0.557659      2.334217      5.371788
  H      -3.702994      0.498765      7.138102
  H      -2.618255      0.130324      5.779523
  H      -2.834470      2.755582      7.340148
  H      -1.493465      1.591240      7.489399
  C     -10.260271     -0.278829      6.394635
  C      -9.491502      0.978738      6.739952
  O      -9.916834      2.098910      6.448850
  N      -8.321594      0.755988      7.428164
  C      -7.448768      1.701218      7.978033
  C      -6.276662      1.222001      8.592203
  C      -5.380683      2.100929      9.191078
  C      -5.658931      3.462367      9.192491
  F      -4.739748      4.301934      9.737290
  C      -6.809502      3.977371      8.585789
  C      -7.089283      5.451593      8.566984
  O      -6.896161      6.158249      9.542041
  C      -7.570710      6.039970      7.230495
  C      -6.680349      5.562163      6.113626
  C      -7.197169      4.945640      4.959366
  C      -6.333909      4.307134      4.077152
  N      -5.009198      4.295058      4.278145
  C      -4.491562      4.939235      5.371160
  C      -5.298082      5.610238      6.296382
  C      -7.692530      3.082444      7.963646
  C      -2.700299     -4.654106      7.765062
  C      -2.873934     -4.158208      6.347776
  O      -3.431544     -3.087367      6.093680
  N      -2.362082     -4.987710      5.377846
  C      -2.330362     -4.784375      3.983714
  C      -1.357660     -5.479084      3.242683
  C      -1.278722     -5.334791      1.862248
  C      -2.165129     -4.477121      1.222280
  F      -2.087328     -4.368867     -0.129538
  C      -3.156514     -3.782112      1.922037
  C      -4.179887     -2.903246      1.269591
  O      -5.338825     -2.915876      1.653810
  C      -3.720216     -1.894179      0.203741
  C      -3.710478     -0.554316      0.895743
  C      -4.857329      0.264756      0.873345
  C      -4.901120      1.399411      1.670709
  N      -3.874239      1.725979      2.464568
  C      -2.748017      0.945017      2.496797
  C      -2.619702     -0.191965      1.686330
  C      -3.234310     -3.955353      3.313249
  C      -5.865246     -6.396004     13.131884
  C      -5.696327     -6.672323     11.653798
  O      -5.149722     -7.689636     11.234519
  N      -6.215179     -5.694296     10.825842
  C      -6.224892     -5.656222      9.423190
  C      -5.933934     -6.777982      8.620800
  C      -5.977444     -6.662123      7.235136
  C      -6.299270     -5.447508      6.643474
  F      -6.343141     -5.411174      5.287486
  C      -6.590575     -4.305332      7.406829
  C      -6.901058     -2.945528      6.870264
  O      -7.305325     -2.070958      7.639052
  C      -6.688879     -2.667456      5.393684
  C      -6.560373     -1.209937      5.054756
  C      -7.541554     -0.532200      4.325333
  C      -7.320405      0.811239      4.023389
  N      -6.222164      1.484172      4.365393
  C      -5.258989      0.841062      5.068682
  C      -5.415447     -0.515053      5.441916
  C      -6.551927     -4.447792      8.803780
  H     -10.624756     -0.201768      5.362954
  H      -9.672866     -1.197190      6.516368
  H     -11.139976     -0.334573      7.053136
  H      -8.015131     -0.219834      7.504213
  H      -6.072743      0.149490      8.591987
  H      -4.465836      1.741444      9.663645
  H      -7.548195      7.133326      7.340271
  H      -8.613551      5.740724      7.044031
  H      -8.271461      4.911776      4.781424
  H      -6.703810      3.780379      3.200695
  H      -4.855726      6.050706      7.190878
  H      -8.591149      3.445947      7.472587
  H      -2.118841     -3.911043      8.328161
  H      -3.690155     -4.722395      8.236139
  H      -2.204472     -5.630059      7.838302
  H      -1.856638     -5.804781      5.709606
  H      -0.656041     -6.141104      3.754700
  H      -0.541126     -5.883144      1.276357
  H      -2.727310     -2.148002     -0.181964
  H      -4.450183     -1.905953     -0.616436
  H      -5.716097     -0.000851      0.259288
  H      -5.769616      2.055744      1.693955
  H      -1.726153     -0.814381      1.743145
  H      -4.003602     -3.420170      3.860848
  H      -6.546616     -7.149981     13.551153
  H      -4.893279     -6.523221     13.625903
  H      -6.260925     -5.397330     13.357151
  H      -6.597681     -4.872709     11.285301
  H      -5.677111     -7.723269      9.091046
  H      -5.771820     -7.522329      6.597503
  H      -7.526270     -3.131576      4.845529
  H      -5.789883     -3.206466      5.069927
  H      -8.449565     -1.036038      3.993734
  H      -8.074699      1.379215      3.467646
  H      -4.632935     -1.053779      5.973772
  H      -6.779061     -3.560959      9.399253
  N      -2.228804      4.079415      2.927161
  N      -1.541006      4.674842      2.122088
  H      -2.069828      5.136090      1.354874
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945943557080
  N      -3.176938      4.637165      5.414642
  Mo     -3.161799      3.017831      4.121991
  N      -4.123194      1.569843      5.356675
  C      -3.183263      0.943527      6.276115
  C      -2.244798      2.006304      6.799803
  N      -1.532516      2.695884      5.670091
  C      -1.026436      4.032059      6.126203
  C      -2.217745      4.931567      6.443001
  C      -0.396177      1.820210      5.175166
  C      -0.565696      1.490365      3.690791
  N      -1.982979      1.435244      3.495386
  H      -1.899670      5.988151      6.420390
  H      -2.622997      4.742938      7.454552
  H      -0.446336      4.452597      5.294654
  H      -0.361659      3.900903      6.994498
  H      -0.065136      0.537135      3.450967
  H      -0.107541      2.277873      3.063199
  H      -0.420800      0.893231      5.760677
  H       0.556131      2.327185      5.376698
  H      -3.704895      0.496770      7.138302
  H      -2.619948      0.128233      5.779993
  H      -2.836571      2.753726      7.339747
  H      -1.494587      1.590568      7.490392
  C     -10.260275     -0.279106      6.398480
  C      -9.491460      0.978935      6.741841
  O      -9.918683      2.098856      6.452507
  N      -8.319737      0.756927      7.427244
  C      -7.447527      1.702583      7.977427
  C      -6.275761      1.223629      8.592400
  C      -5.380086      2.102738      9.191561
  C      -5.658476      3.464100      9.192642
  F      -4.739693      4.303934      9.737644
  C      -6.808811      3.978869      8.585178
  C      -7.088856      5.453089      8.566689
  O      -6.897452      6.159074      9.542574
  C      -7.569526      6.042249      7.230235
  C      -6.679899      5.563665      6.113113
  C      -7.197567      4.946225      4.959743
  C      -6.334861      4.306781      4.077719
  N      -5.010094      4.293951      4.278337
  C      -4.491746      4.938742      5.370884
  C      -5.297617      5.611580      6.295425
  C      -7.691344      3.083840      7.962515
  C      -2.701464     -4.651097      7.770288
  C      -2.876309     -4.156255      6.352761
  O      -3.435457     -3.086465      6.097878
  N      -2.363896     -4.986165      5.383388
  C      -2.330930     -4.782939      3.989230
  C      -1.356033     -5.476088      3.249484
  C      -1.275461     -5.331393      1.869253
  C      -2.162388     -4.475038      1.228164
  F      -2.082278     -4.366257     -0.123527
  C      -3.155852     -3.781671      1.926456
  C      -4.179634     -2.904396      1.272501
  O      -5.338906     -2.918184      1.655662
  C      -3.720275     -1.896547      0.205273
  C      -3.710515     -0.555849      0.895730
  C      -4.857984      0.262346      0.873920
  C      -4.901646      1.397549      1.670483
  N      -3.874029      1.725462      2.462832
  C      -2.747421      0.945018      2.494805
  C      -2.618923     -0.192163      1.684711
  C      -3.235322     -3.955381      3.317612
  C      -5.856929     -6.397017     13.126150
  C      -5.689960     -6.672299     11.647649
  O      -5.141370     -7.687994     11.227010
  N      -6.213211     -5.695517     10.821007
  C      -6.224763     -5.656881      9.418370
  C      -5.935337     -6.778555      8.615283
  C      -5.980887     -6.662338      7.229732
  C      -6.303433     -5.447553      6.638789
  F      -6.349686     -5.411137      5.282895
  C      -6.593104     -4.305433      7.402851
  C      -6.903801     -2.945307      6.867072
  O      -7.303441     -2.069964      7.637391
  C      -6.692865     -2.666689      5.390453
  C      -6.563545     -1.208984      5.052389
  C      -7.543855     -0.530158      4.322723
  C      -7.321142      0.813337      4.021793
  N      -6.222620      1.485165      4.364771
  C      -5.260209      0.841012      5.068252
  C      -5.418447     -0.515231      5.440571
  C      -6.552209     -4.448230      8.799699
  H     -10.628157     -0.202186      5.368011
  H      -9.671698     -1.197002      6.518087
  H     -11.137852     -0.335714      7.059759
  H      -8.013014     -0.218812      7.503186
  H      -6.071666      0.151152      8.592848
  H      -4.465483      1.743381      9.664692
  H      -7.545710      7.135531      7.340450
  H      -8.612867      5.744365      7.044282
  H      -8.271963      4.912684      4.782450
  H      -6.705217      3.779663      3.201636
  H      -4.854515      6.052454      7.189348
  H      -8.589719      3.447207      7.470916
  H      -2.115392     -3.909818      8.331026
  H      -3.690389     -4.714281      8.243998
  H      -2.209831     -5.629120      7.843720
  H      -1.857880     -5.802668      5.715640
  H      -0.653882     -6.136836      3.762406
  H      -0.536143     -5.878203      1.284083
  H      -2.727294     -2.150832     -0.179931
  H      -4.450461     -1.909516     -0.614674
  H      -5.717270     -0.004862      0.261292
  H      -5.770271      2.053685      1.694070
  H      -1.724958     -0.813989      1.741276
  H      -4.006263     -3.421518      3.864245
  H      -6.536433     -7.152257     13.546187
  H      -4.884016     -6.522925     13.618618
  H      -6.253882     -5.399080     13.352460
  H      -6.596009     -4.874608     11.281427
  H      -5.677924     -7.724006      9.084819
  H      -5.776381     -7.522466      6.591629
  H      -7.531014     -3.130088      4.842913
  H      -5.794366     -3.205989      5.065579
  H      -8.452306     -1.032741      3.990467
  H      -8.074499      1.382159      3.465612
  H      -4.636513     -1.054935      5.972297
  H      -6.777986     -3.561396      9.395690
  N      -2.229432      4.078000      2.928312
  N      -1.539182      4.673876      2.125549
  H      -2.065526      5.131475      1.354488
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945946942215
  N      -3.178611      4.635936      5.415962
  Mo     -3.162918      3.018164      4.122117
  N      -4.123490      1.569610      5.357338
  C      -3.183506      0.943641      6.277000
  C      -2.245350      2.006786      6.800453
  N      -1.533387      2.696010      5.670302
  C      -1.027287      4.032306      6.125886
  C      -2.218635      4.931542      6.443113
  C      -0.397180      1.820154      5.175374
  C      -0.565982      1.491891      3.690679
  N      -1.983155      1.436015      3.495033
  H      -1.900891      5.988208      6.419338
  H      -2.623073      4.743470      7.455098
  H      -0.447510      4.452779      5.294084
  H      -0.362168      3.901471      6.993968
  H      -0.064902      0.539110      3.450107
  H      -0.108063      2.280189      3.063935
  H      -0.423199      0.892427      5.759625
  H       0.555337      2.326108      5.378487
  H      -3.705133      0.496808      7.139163
  H      -2.619977      0.128482      5.780991
  H      -2.837435      2.754243      7.340052
  H      -1.494897      1.591773      7.491185
  C     -10.258061     -0.280113      6.401089
  C      -9.490024      0.978449      6.744126
  O      -9.918753      2.098083      6.455858
  N      -8.317179      0.757310      7.427841
  C      -7.445809      1.703723      7.978068
  C      -6.273609      1.225871      8.593029
  C      -5.378495      2.105848      9.191757
  C      -5.657940      3.466995      9.192478
  F      -4.739619      4.307720      9.736873
  C      -6.808810      3.980643      8.585068
  C      -7.090257      5.454576      8.566471
  O      -6.900089      6.160560      9.542586
  C      -7.570653      6.043645      7.229785
  C      -6.681209      5.564578      6.112759
  C      -7.198867      4.946908      4.959470
  C      -6.336033      4.307156      4.077718
  N      -5.011386      4.293806      4.278789
  C      -4.493114      4.938580      5.371496
  C      -5.298986      5.612128      6.295406
  C      -7.690663      3.084769      7.962722
  C      -2.704721     -4.656684      7.764309
  C      -2.876331     -4.159707      6.347188
  O      -3.431551     -3.087744      6.092782
  N      -2.365110     -4.989963      5.377428
  C      -2.329718     -4.784467      3.983620
  C      -1.353174     -5.475704      3.244292
  C      -1.270691     -5.328692      1.864406
  C      -2.157480     -4.472077      1.223362
  F      -2.075445     -4.361400     -0.128080
  C      -3.152613     -3.780675      1.921266
  C      -4.177355     -2.904373      1.267421
  O      -5.336566     -2.919699      1.650624
  C      -3.719057     -1.894203      0.201948
  C      -3.710068     -0.554432      0.894283
  C      -4.857894      0.263315      0.873060
  C      -4.901903      1.398152      1.670053
  N      -3.874149      1.726273      2.462175
  C      -2.747268      0.946106      2.493998
  C      -2.618565     -0.190904      1.683552
  C      -3.233767     -3.956696      3.312000
  C      -5.861949     -6.395815     13.131092
  C      -5.693677     -6.671345     11.652809
  O      -5.144291     -7.686893     11.232859
  N      -6.216780     -5.695050     10.825470
  C      -6.226945     -5.656894      9.422807
  C      -5.937585     -6.779145      8.620506
  C      -5.981756     -6.663464      7.234875
  C      -6.302892     -5.448720      6.643103
  F      -6.347843     -5.412923      5.287139
  C      -6.592471     -4.306033      7.406385
  C      -6.901597     -2.945817      6.869774
  O      -7.302037     -2.070125      7.639272
  C      -6.690889     -2.668284      5.392900
  C      -6.562254     -1.210798      5.053597
  C      -7.542842     -0.532966      4.323363
  C      -7.320670      0.810523      4.021837
  N      -6.222582      1.483116      4.364592
  C      -5.259882      0.839914      5.068485
  C      -5.417568     -0.516214      5.441526
  C      -6.552980     -4.448274      8.803333
  H     -10.626334     -0.203443      5.370727
  H      -9.668792     -1.197596      6.520461
  H     -11.135355     -0.337308      7.062686
  H      -8.009639     -0.218185      7.503718
  H      -6.068629      0.153562      8.593800
  H      -4.463547      1.747281      9.664817
  H      -7.546338      7.136917      7.339961
  H      -8.614199      5.746279      7.044100
  H      -8.273232      4.913674      4.781987
  H      -6.706262      3.780089      3.201550
  H      -4.855881      6.053336      7.189172
  H      -8.589387      3.447260      7.471080
  H      -2.114929     -3.918996      8.325908
  H      -3.694136     -4.715039      8.237623
  H      -2.218275     -5.637344      7.837023
  H      -1.861095     -5.807883      5.709214
  H      -0.651236     -6.136646      3.757249
  H      -0.530114     -5.873872      1.279309
  H      -2.726016     -2.146976     -0.184070
  H      -4.449588     -1.906400     -0.617689
  H      -5.716939     -0.003871      0.260079
  H      -5.770644      2.054120      1.693908
  H      -1.724416     -0.812482      1.739808
  H      -4.006291     -3.424774      3.858233
  H      -6.541922     -7.150913     13.550632
  H      -4.889503     -6.521733     13.624465
  H      -6.259034     -5.397808     13.356882
  H      -6.599843     -4.873933     11.285297
  H      -5.681332     -7.724620      9.090661
  H      -5.777286     -7.524036      6.597349
  H      -7.528612     -3.132737      4.845614
  H      -5.791930     -3.207204      5.068749
  H      -8.451067     -1.036052      3.991296
  H      -8.074388      1.378740      3.465498
  H      -4.635578     -1.055074      5.974040
  H      -6.778648     -3.561008      9.398723
  N      -2.229990      4.077817      2.929073
  N      -1.537554      4.672977      2.127522
  H      -2.062080      5.128765      1.354168
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945950550337
  N      -3.179712      4.635634      5.416432
  Mo     -3.163512      3.019160      4.121539
  N      -4.122129      1.570169      5.357817
  C      -3.181106      0.944619      6.276754
  C      -2.243264      2.008256      6.799678
  N      -1.532559      2.697865      5.668916
  C      -1.027000      4.034594      6.123821
  C      -2.218751      4.932989      6.442002
  C      -0.396410      1.822506      5.173143
  C      -0.565655      1.495335      3.688360
  N      -1.982830      1.437766      3.493623
  H      -1.901769      5.989876      6.416909
  H      -2.621909      4.745359      7.454577
  H      -0.448068      4.455264      5.291547
  H      -0.361192      3.904456      6.991496
  H      -0.063555      0.543221      3.447126
  H      -0.109120      2.284468      3.061685
  H      -0.422620      0.894153      5.756384
  H       0.556273      2.328004      5.376645
  H      -3.701887      0.497347      7.139192
  H      -2.617541      0.129889      5.780058
  H      -2.835007      2.755432      7.340008
  H      -1.492142      1.593253      7.489700
  C     -10.257178     -0.281425      6.402809
  C      -9.489638      0.977520      6.745516
  O      -9.919049      2.096868      6.457072
  N      -8.316340      0.757045      7.428587
  C      -7.445279      1.703940      7.978601
  C      -6.272990      1.226625      8.593743
  C      -5.378033      2.107047      9.192002
  C      -5.657766      3.468163      9.192161
  F      -4.739577      4.309279      9.736230
  C      -6.808854      3.981254      8.584795
  C      -7.091327      5.454968      8.566314
  O      -6.901623      6.160892      9.542555
  C      -7.571648      6.044147      7.229546
  C      -6.682442      5.564909      6.112474
  C      -7.200011      4.947037      4.959238
  C      -6.336915      4.307135      4.077741
  N      -5.012396      4.293796      4.279058
  C      -4.494174      4.938667      5.371709
  C      -5.300195      5.612356      6.295191
  C      -7.690471      3.084912      7.962790
  C      -2.705977     -4.660117      7.762011
  C      -2.875769     -4.162036      6.345136
  O      -3.427059     -3.087897      6.091142
  N      -2.367305     -4.993499      5.374933
  C      -2.330070     -4.786146      3.981352
  C      -1.352425     -5.475897      3.242277
  C      -1.268827     -5.327534      1.862551
  C      -2.155481     -4.470667      1.221650
  F      -2.072419     -4.358722     -0.129619
  C      -3.151662     -3.780487      1.919418
  C      -4.176942     -2.904620      1.265638
  O      -5.336063     -2.920601      1.648997
  C      -3.719258     -1.893124      0.201195
  C      -3.710565     -0.553714      0.894106
  C      -4.858709      0.263665      0.873481
  C      -4.902862      1.398399      1.670527
  N      -3.874708      1.727061      2.461944
  C      -2.747292      0.947553      2.493031
  C      -2.618899     -0.189864      1.682927
  C      -3.234005     -3.958245      3.309826
  C      -5.868985     -6.398011     13.133581
  C      -5.698383     -6.672760     11.655463
  O      -5.147750     -7.687764     11.235859
  N      -6.220925     -5.696438     10.827733
  C      -6.229049     -5.657872      9.425056
  C      -5.938879     -6.780022      8.622919
  C      -5.980958     -6.663944      7.237256
  C      -6.300837     -5.448953      6.645367
  F      -6.343170     -5.412518      5.289297
  C      -6.591578     -4.306482      7.408499
  C      -6.900100     -2.946237      6.871708
  O      -7.301225     -2.070492      7.640770
  C      -6.687652     -2.668738      5.395093
  C      -6.559765     -1.211358      5.055380
  C      -7.540784     -0.534217      4.325110
  C      -7.319253      0.809310      4.023304
  N      -6.221369      1.482414      4.365716
  C      -5.258331      0.839770      5.069500
  C      -5.415219     -0.516230      5.443041
  C      -6.554053     -4.449014      8.805482
  H     -10.624577     -0.205417      5.372071
  H      -9.667853     -1.198739      6.523239
  H     -11.134948     -0.338369      7.063774
  H      -8.008341     -0.218253      7.505083
  H      -6.067969      0.154318      8.595079
  H      -4.463046      1.748762      9.665199
  H      -7.546992      7.137411      7.339773
  H      -8.615343      5.747161      7.044082
  H      -8.274352      4.913617      4.781689
  H      -6.707030      3.779610      3.201786
  H      -4.857263      6.054234      7.188730
  H      -8.589350      3.446925      7.471069
  H      -2.111171     -3.926017      8.323055
  H      -3.695228     -4.712715      8.236259
  H      -2.225122     -5.643588      7.834010
  H      -1.865297     -5.812816      5.706335
  H      -0.650674     -6.137021      3.755241
  H      -0.527489     -5.871705      1.277492
  H      -2.726278     -2.144993     -0.185535
  H      -4.449994     -1.904906     -0.618285
  H      -5.717746     -0.003641      0.260528
  H      -5.772074      2.053717      1.695188
  H      -1.724697     -0.811386      1.738961
  H      -4.007608     -3.427592      3.855786
  H      -6.549599     -7.153381     13.551600
  H      -4.897291     -6.524124     13.628375
  H      -6.266516     -5.400172     13.359338
  H      -6.604922     -4.875586     11.287255
  H      -5.683628     -7.725709      9.093176
  H      -5.775733     -7.524388      6.599795
  H      -7.524086     -3.134174      4.846668
  H      -5.787633     -3.206896      5.072592
  H      -8.448719     -1.037823      3.993049
  H      -8.073355      1.377189      3.467129
  H      -4.632945     -1.054633      5.975590
  H      -6.780536     -3.561881      9.400757
  N      -2.230671      4.078522      2.928300
  N      -1.536350      4.672817      2.127606
  H      -2.059563      5.127408      1.352667
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945954832980
  N      -3.181523      4.635143      5.418334
  Mo     -3.164120      3.020874      4.121278
  N      -4.119989      1.570666      5.358151
  C      -3.177982      0.945854      6.276619
  C      -2.241013      2.010240      6.799428
  N      -1.531600      2.700462      5.668234
  C      -1.026931      4.037725      6.122427
  C      -2.219387      4.934910      6.441910
  C      -0.395574      1.825726      5.171472
  C      -0.564158      1.501980      3.685989
  N      -1.981207      1.441822      3.491471
  H      -1.903563      5.992126      6.415215
  H      -2.620798      4.747709      7.455262
  H      -0.449074      4.458782      5.289626
  H      -0.360312      3.908472      6.989640
  H      -0.059942      0.551408      3.442931
  H      -0.109608      2.293345      3.060738
  H      -0.423342      0.895721      5.751984
  H       0.557516      2.329615      5.377165
  H      -3.698033      0.497790      7.139108
  H      -2.613922      0.131853      5.779265
  H      -2.832408      2.756976      7.340696
  H      -1.489309      1.594961      7.488694
  C     -10.256869     -0.283215      6.403886
  C      -9.490080      0.976089      6.747055
  O      -9.920249      2.095223      6.458831
  N      -8.316156      0.756180      7.429023
  C      -7.445212      1.703535      7.978517
  C      -6.272179      1.226906      8.592737
  C      -5.377229      2.107873      9.190127
  C      -5.657713      3.468881      9.190385
  F      -4.739338      4.310526      9.733398
  C      -6.809557      3.981251      8.584009
  C      -7.093536      5.454646      8.565869
  O      -6.905101      6.160342      9.542514
  C      -7.574023      6.043971      7.229109
  C      -6.684781      5.565087      6.112039
  C      -7.201658      4.947130      4.958529
  C      -6.337768      4.307269      4.077625
  N      -5.013514      4.294025      4.279846
  C      -4.495810      4.938786      5.372768
  C      -5.302564      5.612444      6.295407
  C      -7.691146      3.084341      7.962777
  C      -2.709135     -4.662963      7.759866
  C      -2.876343     -4.164398      6.342924
  O      -3.419957     -3.086304      6.088887
  N      -2.375237     -5.000062      5.372456
  C      -2.335281     -4.790968      3.979070
  C      -1.357370     -5.480529      3.240475
  C      -1.271726     -5.330474      1.860959
  C      -2.156518     -4.471670      1.220144
  F      -2.071543     -4.357650     -0.130805
  C      -3.153040     -3.781447      1.917592
  C      -4.176655     -2.903574      1.263721
  O      -5.336162     -2.918627      1.645883
  C      -3.716881     -1.891415      0.200924
  C      -3.709019     -0.552136      0.893866
  C      -4.857823      0.264433      0.873641
  C      -4.902732      1.399025      1.670746
  N      -3.874368      1.728842      2.461483
  C      -2.745936      0.950705      2.491655
  C      -2.617504     -0.187347      1.682230
  C      -3.237586     -3.961373      3.307510
  C      -5.872974     -6.398696     13.136085
  C      -5.699885     -6.672610     11.658153
  O      -5.146675     -7.686329     11.238876
  N      -6.223554     -5.697197     10.829980
  C      -6.229952     -5.658591      9.427272
  C      -5.938959     -6.780823      8.625600
  C      -5.979209     -6.664786      7.239883
  C      -6.298098     -5.449767      6.647588
  F      -6.338096     -5.413183      5.291400
  C      -6.590125     -4.307323      7.410265
  C      -6.898425     -2.947216      6.873120
  O      -7.300724     -2.071480      7.641555
  C      -6.683043     -2.669544      5.396993
  C      -6.556125     -1.212253      5.057011
  C      -7.537941     -0.535755      4.327308
  C      -7.317401      0.807865      4.025367
  N      -6.219597      1.481527      4.367132
  C      -5.255898      0.839327      5.070274
  C      -5.411550     -0.516612      5.444136
  C      -6.554331     -4.449743      8.807337
  H     -10.623188     -0.207247      5.372741
  H      -9.667360     -1.200339      6.524941
  H     -11.135179     -0.340502      7.064072
  H      -8.007372     -0.218841      7.505755
  H      -6.066785      0.154661      8.593966
  H      -4.461679      1.749973      9.662521
  H      -7.549362      7.137215      7.339611
  H      -8.617773      5.747091      7.043744
  H      -8.275887      4.913295      4.780410
  H      -6.707362      3.779145      3.201782
  H      -4.860456      6.055013      7.189038
  H      -8.590605      3.445730      7.471617
  H      -2.100896     -3.937195      8.317425
  H      -3.697160     -4.699967      8.237959
  H      -2.242543     -5.653334      7.831241
  H      -1.877727     -5.822199      5.703704
  H      -0.657001     -6.142986      3.753595
  H      -0.530106     -5.874518      1.276153
  H      -2.723395     -2.143111     -0.184611
  H      -4.446130     -1.902643     -0.619947
  H      -5.716666     -0.003353      0.260615
  H      -5.772887      2.053033      1.696360
  H      -1.723093     -0.808584      1.738255
  H      -4.011747     -3.430956      3.852893
  H      -6.553710     -7.154808     13.552589
  H      -4.901926     -6.524295     13.632257
  H      -6.271690     -5.401324     13.361814
  H      -6.609400     -4.876977     11.289079
  H      -5.684529     -7.726560      9.096171
  H      -5.773306     -7.525272      6.602697
  H      -7.517388     -3.136343      4.846539
  H      -5.781418     -3.206567      5.077107
  H      -8.445606     -1.039981      3.995456
  H      -8.072218      1.375476      3.469894
  H      -4.628738     -1.054693      5.976219
  H      -6.781693     -3.562619      9.402286
  N      -2.230771      4.080974      2.929004
  N      -1.532472      4.674855      2.131252
  H      -2.052562      5.128888      1.353861
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945961705744
  N      -3.183028      4.634881      5.421576
  Mo     -3.164590      3.023112      4.121685
  N      -4.117301      1.571255      5.358457
  C      -3.174791      0.947166      6.276876
  C      -2.238809      2.012244      6.799926
  N      -1.530514      2.703076      5.668541
  C      -1.026469      4.040722      6.121966
  C      -2.219437      4.936952      6.442955
  C      -0.394897      1.828721      5.170776
  C      -0.561669      1.510566      3.684034
  N      -1.978502      1.447836      3.488927
  H      -1.904754      5.994470      6.414659
  H      -2.618756      4.750204      7.457218
  H      -0.449799      4.462124      5.288526
  H      -0.358882      3.912197      6.988562
  H      -0.054791      0.562209      3.437868
  H      -0.109164      2.305361      3.061726
  H      -0.425761      0.896213      5.747075
  H       0.558865      2.329777      5.380431
  H      -3.694468      0.498279      7.139154
  H      -2.610016      0.133856      5.779176
  H      -2.829939      2.758489      7.342083
  H      -1.486663      1.596539      7.488520
  C     -10.258469     -0.283425      6.398214
  C      -9.491730      0.975588      6.742782
  O      -9.921415      2.094913      6.454533
  N      -8.318816      0.755251      7.426169
  C      -7.448073      1.702271      7.976677
  C      -6.275496      1.225215      8.591465
  C      -5.380813      2.105826      9.189723
  C      -5.661126      3.466898      9.190328
  F      -4.743095      4.308232      9.734517
  C      -6.812507      3.979663      8.583607
  C      -7.097071      5.452972      8.566574
  O      -6.909568      6.157805      9.544012
  C      -7.576459      6.043531      7.229905
  C      -6.686832      5.565267      6.112987
  C      -7.202848      4.947639      4.958929
  C      -6.338165      4.307945      4.078599
  N      -5.014187      4.294795      4.281854
  C      -4.496976      4.939228      5.375279
  C      -5.304632      5.612670      6.297173
  C      -7.693830      3.083121      7.961405
  C      -2.711631     -4.666061      7.759961
  C      -2.878878     -4.168292      6.342749
  O      -3.410688     -3.084252      6.088924
  N      -2.389918     -5.010573      5.371767
  C      -2.347191     -4.799969      3.978551
  C      -1.371391     -5.492294      3.240050
  C      -1.283715     -5.340800      1.860717
  C      -2.164294     -4.477491      1.220306
  F      -2.077723     -4.361541     -0.130337
  C      -3.158818     -3.784262      1.917777
  C      -4.178198     -2.901455      1.263915
  O      -5.337987     -2.911747      1.645390
  C      -3.713320     -1.890036      0.202711
  C      -3.706344     -0.550317      0.894601
  C      -4.856277      0.264812      0.874975
  C      -4.902263      1.399371      1.671949
  N      -3.873559      1.731200      2.461486
  C      -2.743623      0.955097      2.490371
  C      -2.614807     -0.183638      1.681806
  C      -3.245592     -3.965886      3.307273
  C      -5.869704     -6.395577     13.136955
  C      -5.693541     -6.668392     11.659213
  O      -5.134277     -7.678916     11.240300
  N      -6.221794     -5.695839     10.830528
  C      -6.226572     -5.657443      9.427788
  C      -5.932311     -6.779278      8.626824
  C      -5.970998     -6.663732      7.241035
  C      -6.291540     -5.449503      6.648055
  F      -6.329583     -5.413269      5.291762
  C      -6.587059     -4.307477      7.410002
  C      -6.897064     -2.948089      6.872176
  O      -7.302588     -2.072919      7.639550
  C      -6.677614     -2.670095      5.396747
  C      -6.551815     -1.212783      5.056966
  C      -7.534165     -0.536689      4.327724
  C      -7.314450      0.807034      4.025813
  N      -6.216889      1.481215      4.367643
  C      -5.252948      0.839280      5.070639
  C      -5.407389     -0.516766      5.444125
  C      -6.552803     -4.449433      8.807209
  H     -10.622469     -0.207148      5.366267
  H      -9.669695     -1.200852      6.520559
  H     -11.138144     -0.340360      7.056589
  H      -8.010208     -0.219790      7.503471
  H      -6.070413      0.152904      8.592281
  H      -4.465647      1.747474      9.662517
  H      -7.551402      7.136687      7.341322
  H      -8.620267      5.747334      7.043790
  H      -8.276941      4.913462      4.780049
  H      -6.707182      3.779481      3.202695
  H      -4.863582      6.055561      7.191194
  H      -8.592959      3.444784      7.469820
  H      -2.079243     -3.954351      8.308907
  H      -3.695560     -4.675788      8.247511
  H      -2.269567     -5.667672      7.830463
  H      -1.899156     -5.836921      5.702634
  H      -0.674179     -6.158154      3.753049
  H      -0.543644     -5.887015      1.275983
  H      -2.718878     -2.143002     -0.179536
  H      -4.439469     -1.900803     -0.620995
  H      -5.715190     -0.004260      0.262616
  H      -5.773791      2.051493      1.698783
  H      -1.719837     -0.804110      1.737672
  H      -4.018562     -3.433323      3.852273
  H      -6.548499     -7.154191     13.552119
  H      -4.898943     -6.517988     13.634450
  H      -6.272291     -5.399725     13.362515
  H      -6.612031     -4.877405     11.289099
  H      -5.676596     -7.724401      9.097896
  H      -5.762623     -7.523964      6.604312
  H      -7.509129     -3.138545      4.843420
  H      -5.773863     -3.205611      5.080287
  H      -8.441456     -1.041491      3.995697
  H      -8.069600      1.374408      3.470582
  H      -4.624066     -1.054832      5.975453
  H      -6.782728     -3.562630      9.401642
  N      -2.230316      4.085276      2.931573
  N      -1.526468      4.679627      2.138937
  H      -2.041769      5.135460      1.359365
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945967977890
  N      -3.186132      4.634263      5.429870
  Mo     -3.164544      3.027493      4.123871
  N      -4.112696      1.571621      5.358099
  C      -3.170908      0.948574      6.277820
  C      -2.237387      2.014690      6.803015
  N      -1.529621      2.706952      5.672553
  C      -1.026847      4.044925      6.125647
  C      -2.220846      4.939698      6.448424
  C      -0.394466      1.833121      5.174027
  C      -0.555153      1.527419      3.684273
  N      -1.971267      1.460752      3.485357
  H      -1.908104      5.997727      6.418156
  H      -2.617285      4.753349      7.463907
  H      -0.451424      4.467205      5.291794
  H      -0.358373      3.917142      6.991693
  H      -0.043022      0.583652      3.431578
  H      -0.105267      2.329548      3.069644
  H      -0.432912      0.895290      5.741114
  H       0.560439      2.327872      5.393643
  H      -3.691333      0.498039      7.138784
  H      -2.604076      0.136439      5.780401
  H      -2.828936      2.759800      7.346154
  H      -1.485353      1.598027      7.491285
  C     -10.264427     -0.285477      6.389045
  C      -9.498091      0.973221      6.736068
  O      -9.926534      2.092768      6.446794
  N      -8.326475      0.752301      7.421260
  C      -7.455240      1.698772      7.972121
  C      -6.282373      1.221009      8.585906
  C      -5.387612      2.100947      9.184963
  C      -5.668135      3.461992      9.187424
  F      -4.750084      4.302827      9.732511
  C      -6.819605      3.975455      8.581740
  C      -7.104960      5.448670      8.566799
  O      -6.920012      6.151836      9.545916
  C      -7.582789      6.041214      7.230447
  C      -6.691442      5.564981      6.114207
  C      -7.204836      4.947963      4.958689
  C      -6.337944      4.309169      4.079783
  N      -5.014563      4.296437      4.285967
  C      -4.499264      4.940011      5.381041
  C      -5.309491      5.612803      6.301090
  C      -7.701097      3.079635      7.958613
  C      -2.721374     -4.668128      7.758875
  C      -2.886250     -4.172724      6.340512
  O      -3.389660     -3.075502      6.085476
  N      -2.427729     -5.032310      5.369744
  C      -2.379031     -4.821396      3.976545
  C      -1.411318     -5.525200      3.238726
  C      -1.318777     -5.372402      1.859655
  C      -2.186293     -4.496121      1.219329
  F      -2.095966     -4.377832     -0.130785
  C      -3.173296     -3.791461      1.916252
  C      -4.179485     -2.894123      1.261951
  O      -5.340924     -2.892502      1.638636
  C      -3.699235     -1.885658      0.204868
  C      -3.695149     -0.544988      0.894543
  C      -4.847397      0.267122      0.874664
  C      -4.896792      1.401270      1.671873
  N      -3.868746      1.736821      2.460868
  C      -2.735932      0.964744      2.488484
  C      -2.604754     -0.174687      1.681138
  C      -3.265366     -3.974633      3.305070
  C      -5.853972     -6.383940     13.138373
  C      -5.671104     -6.654448     11.661053
  O      -5.096627     -7.656784     11.243110
  N      -6.212230     -5.689994     10.831136
  C      -6.214388     -5.652591      9.428329
  C      -5.910622     -6.773054      8.629144
  C      -5.947083     -6.659259      7.243195
  C      -6.274728     -5.447832      6.648404
  F      -6.310331     -5.413285      5.291952
  C      -6.579758     -4.307087      7.408489
  C      -6.896113     -2.949980      6.868846
  O      -7.310418     -2.076838      7.633779
  C      -6.668558     -2.671175      5.394816
  C      -6.545102     -1.213638      5.055768
  C      -7.528612     -0.537789      4.328065
  C      -7.310150      0.806115      4.026298
  N      -6.212612      1.480915      4.367718
  C      -5.247942      0.838981      5.069686
  C      -5.400566     -0.517316      5.442282
  C      -6.547765     -4.447480      8.805998
  H     -10.625024     -0.208617      5.355940
  H      -9.676532     -1.203237      6.513126
  H     -11.146127     -0.342235      7.044681
  H      -8.018015     -0.222707      7.498809
  H      -6.077359      0.148684      8.585010
  H      -4.472247      1.741921      9.656851
  H      -7.558132      7.134209      7.343666
  H      -8.626303      5.745157      7.042417
  H      -8.278535      4.912867      4.777597
  H      -6.705098      3.780467      3.203211
  H      -4.871299      6.055595      7.196604
  H      -8.600386      3.441823      7.467707
  H      -2.031387     -3.994507      8.286585
  H      -3.692507     -4.609212      8.267706
  H      -2.342918     -5.695399      7.829754
  H      -1.954952     -5.868992      5.700903
  H      -0.723751     -6.200788      3.751999
  H      -0.584635     -5.927276      1.275609
  H      -2.701797     -2.142703     -0.166731
  H      -4.415989     -1.895191     -0.627242
  H      -5.705672     -0.004486      0.262569
  H      -5.770900      2.049855      1.699664
  H      -1.708480     -0.793273      1.737568
  H      -4.032906     -3.433030      3.848844
  H      -6.526450     -7.149422     13.551299
  H      -4.883411     -6.496878     13.638420
  H      -6.267256     -5.392326     13.363225
  H      -6.613827     -4.876378     11.288463
  H      -5.649420     -7.715969      9.101542
  H      -5.731682     -7.518660      6.607695
  H      -7.494237     -3.143002      4.835679
  H      -5.760548     -3.203472      5.085136
  H      -8.435599     -1.043326      3.996260
  H      -8.065879      1.373275      3.471711
  H      -4.616088     -1.055733      5.971572
  H      -6.784859     -3.561688      9.399104
  N      -2.226681      4.095676      2.940841
  N      -1.510369      4.693403      2.161890
  H      -2.014024      5.156094      1.378671
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945977129472
  N      -3.184541      4.634818      5.426959
  Mo     -3.163524      3.025804      4.123348
  N      -4.113300      1.571553      5.358428
  C      -3.171412      0.948498      6.277999
  C      -2.236718      2.014257      6.801950
  N      -1.528949      2.706034      5.671134
  C      -1.025958      4.044003      6.124201
  C      -2.219674      4.939262      6.446346
  C      -0.393360      1.832452      5.172742
  C      -0.556932      1.520286      3.684470
  N      -1.973460      1.455498      3.487342
  H      -1.906633      5.997196      6.416740
  H      -2.616653      4.752781      7.461600
  H      -0.450431      4.466061      5.290300
  H      -0.357546      3.916086      6.990246
  H      -0.046935      0.574598      3.434772
  H      -0.106138      2.319106      3.066183
  H      -0.427263      0.897391      5.744698
  H       0.560811      2.330881      5.387057
  H      -3.691645      0.499127      7.139694
  H      -2.605349      0.135501      5.781210
  H      -2.828005      2.759836      7.344789
  H      -1.484532      1.597861      7.490176
  C     -10.265479     -0.283348      6.390116
  C      -9.498390      0.974924      6.736956
  O      -9.925875      2.094731      6.447366
  N      -8.327630      0.753398      7.423564
  C      -7.455856      1.699499      7.974018
  C      -6.283176      1.221306      8.587855
  C      -5.387874      2.100976      9.186544
  C      -5.667674      3.462139      9.188519
  F      -4.749201      4.302733      9.733215
  C      -6.818927      3.976037      8.582652
  C      -7.102688      5.449569      8.566513
  O      -6.915662      6.153743      9.544516
  C      -7.580895      6.040914      7.229899
  C      -6.689492      5.564004      6.113868
  C      -7.203440      4.946500      4.958865
  C      -6.337253      4.307598      4.079481
  N      -5.013575      4.295376      4.284572
  C      -4.497894      4.939456      5.379219
  C      -5.307496      5.612238      6.300022
  C      -7.701029      3.080482      7.960033
  C      -2.721632     -4.668512      7.759048
  C      -2.886955     -4.172858      6.340787
  O      -3.398557     -3.079540      6.085633
  N      -2.418997     -5.027768      5.370381
  C      -2.370363     -4.816095      3.977366
  C      -1.397996     -5.514152      3.240015
  C      -1.305536     -5.360411      1.861095
  C      -2.177598     -4.488932      1.220339
  F      -2.086657     -4.369742     -0.129667
  C      -3.168920     -3.789950      1.916734
  C      -4.178986     -2.897029      1.262582
  O      -5.340065     -2.899194      1.640500
  C      -3.703337     -1.887551      0.204318
  C      -3.698683     -0.547218      0.894977
  C      -4.850314      0.265690      0.875499
  C      -4.898518      1.399947      1.672791
  N      -3.870321      1.734208      2.462112
  C      -2.738628      0.960625      2.490076
  C      -2.607914     -0.178011      1.681747
  C      -3.260920     -3.974160      3.305469
  C      -5.852549     -6.385814     13.136997
  C      -5.674140     -6.657756     11.659340
  O      -5.105510     -7.663108     11.240612
  N      -6.211842     -5.690698     10.830305
  C      -6.216979     -5.653324      9.427539
  C      -5.916202     -6.774051      8.627534
  C      -5.955540     -6.660081      7.241663
  C      -6.282779     -5.448120      6.647672
  F      -6.321735     -5.413455      5.291343
  C      -6.584351     -4.306991      7.408560
  C      -6.899252     -2.949244      6.869529
  O      -7.312495     -2.076011      7.634924
  C      -6.671808     -2.670370      5.395457
  C      -6.547160     -1.212795      5.056717
  C      -7.530674     -0.536099      4.329741
  C      -7.311536      0.807634      4.027881
  N      -6.213555      1.481792      4.368903
  C      -5.248845      0.839418      5.070558
  C      -5.402073     -0.517121      5.442633
  C      -6.549886     -4.447679      8.805943
  H     -10.625345     -0.207029      5.356714
  H      -9.678444     -1.201510      6.515232
  H     -11.147831     -0.338797      7.045006
  H      -8.019864     -0.221865      7.500855
  H      -6.078520      0.148924      8.587193
  H      -4.472571      1.741808      9.658449
  H      -7.556735      7.134019      7.342091
  H      -8.624203      5.744102      7.041974
  H      -8.277251      4.911408      4.778383
  H      -6.704919      3.779133      3.203012
  H      -4.868623      6.054757      7.195308
  H      -8.600129      3.443069      7.469093
  H      -2.045250     -3.985270      8.291881
  H      -3.696352     -4.625726      8.262698
  H      -2.328159     -5.690126      7.830273
  H      -1.941039     -5.861433      5.701700
  H      -0.706892     -6.185960      3.753503
  H      -0.567870     -5.911003      1.277422
  H      -2.706622     -2.143243     -0.170143
  H      -4.422633     -1.897632     -0.625539
  H      -5.709065     -0.005130      0.263733
  H      -5.771722      2.049799      1.700072
  H      -1.711793     -0.796847      1.737619
  H      -4.031898     -3.437080      3.848879
  H      -6.526780     -7.148603     13.552007
  H      -4.881231     -6.502048     13.634837
  H      -6.261585     -5.392525     13.362205
  H      -6.609268     -4.875474     11.288416
  H      -5.655190     -7.717335      9.099390
  H      -5.742624     -7.519700      6.605623
  H      -7.498044     -3.141283      4.836421
  H      -5.764293     -3.203414      5.085515
  H      -8.438265     -1.041030      3.998651
  H      -8.067182      1.375199      3.473595
  H      -4.617496     -1.056029      5.971316
  H      -6.784491     -3.561623      9.399656
  N      -2.225856      4.092191      2.938483
  N      -1.512279      4.688669      2.156229
  H      -2.018151      5.152465      1.375131
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945990063994
  N      -3.183280      4.634689      5.426826
  Mo     -3.162154      3.024393      4.124244
  N      -4.113532      1.570959      5.358572
  C      -3.172798      0.947687      6.279001
  C      -2.237267      2.012968      6.802631
  N      -1.528849      2.704205      5.672008
  C      -1.025246      4.041876      6.125326
  C      -2.218424      4.938129      6.446646
  C      -0.393000      1.830311      5.174304
  C      -0.557467      1.513883      3.686856
  N      -1.974212      1.452170      3.489466
  H      -1.905112      5.995948      6.417453
  H      -2.615520      4.751822      7.461911
  H      -0.449292      4.463701      5.291580
  H      -0.357070      3.913345      6.991405
  H      -0.049631      0.566671      3.438901
  H      -0.104670      2.310402      3.067032
  H      -0.424349      0.897280      5.749753
  H       0.560618      2.331027      5.385671
  H      -3.693861      0.499585      7.140866
  H      -2.607029      0.133541      5.783829
  H      -2.828933      2.758896      7.344662
  H      -1.485336      1.596917      7.491289
  C     -10.272368     -0.278760      6.385695
  C      -9.503107      0.978068      6.732798
  O      -9.927350      2.098682      6.441744
  N      -8.334866      0.754449      7.423356
  C      -7.461559      1.699168      7.973576
  C      -6.289398      1.219253      8.587117
  C      -5.392859      2.097570      9.186037
  C      -5.670958      3.459012      9.188474
  F      -4.751602      4.298384      9.733514
  C      -6.821620      3.974664      8.582743
  C      -7.102241      5.448904      8.566376
  O      -6.912396      6.153321      9.543653
  C      -7.580055      6.040147      7.229798
  C      -6.687668      5.563268      6.114319
  C      -7.201623      4.945490      4.959494
  C      -6.335903      4.306648      4.079851
  N      -5.011977      4.294697      4.284599
  C      -4.496430      4.939055      5.379328
  C      -5.305775      5.612181      6.300485
  C      -7.705061      3.080489      7.960053
  C      -2.726732     -4.669869      7.758902
  C      -2.892872     -4.175577      6.340201
  O      -3.403485     -3.082202      6.084076
  N      -2.424377     -5.031322      5.370663
  C      -2.372751     -4.818480      3.977917
  C      -1.397099     -5.513480      3.241812
  C      -1.302093     -5.357511      1.863347
  C      -2.174510     -4.487017      1.221718
  F      -2.080340     -4.365583     -0.127871
  C      -3.168882     -3.791146      1.916715
  C      -4.178724     -2.898354      1.262562
  O      -5.339785     -2.900242      1.640796
  C      -3.703176     -1.888750      0.204135
  C      -3.698980     -0.548520      0.895403
  C      -4.850652      0.264275      0.876329
  C      -4.898496      1.398575      1.673783
  N      -3.870548      1.732334      2.463643
  C      -2.739539      0.957891      2.491914
  C      -2.608030     -0.179437      1.682189
  C      -3.263634     -3.977790      3.305034
  C      -5.837958     -6.380372     13.134876
  C      -5.662242     -6.652923     11.656934
  O      -5.092555     -7.657450     11.237608
  N      -6.203530     -5.687356     10.828590
  C      -6.212006     -5.650562      9.425876
  C      -5.908866     -6.770434      8.625488
  C      -5.951963     -6.657242      7.239682
  C      -6.284714     -5.446603      6.645975
  F      -6.328352     -5.412876      5.289803
  C      -6.587588     -4.306022      7.407142
  C      -6.905402     -2.948968      6.867889
  O      -7.322972     -2.077189      7.632523
  C      -6.674605     -2.669608      5.394340
  C      -6.549341     -1.211758      5.056731
  C      -7.533297     -0.533565      4.331635
  C      -7.313276      0.810027      4.029944
  N      -6.214495      1.483188      4.370164
  C      -5.249536      0.839945      5.070877
  C      -5.403472     -0.517080      5.441580
  C      -6.550062     -4.446241      8.804456
  H     -10.629508     -0.203415      5.351270
  H      -9.687994     -1.198190      6.513795
  H     -11.156815     -0.330695      7.038063
  H      -8.029344     -0.221552      7.500335
  H      -6.085705      0.146703      8.585850
  H      -4.477835      1.737400      9.657717
  H      -7.556714      7.133286      7.341668
  H      -8.622884      5.742380      7.040818
  H      -8.275464      4.910453      4.779107
  H      -6.703645      3.779000      3.202973
  H      -4.866669      6.053637      7.196135
  H      -8.603720      3.444587      7.469481
  H      -2.036677     -3.995687      8.285915
  H      -3.697629     -4.610216      8.268119
  H      -2.349306     -5.697431      7.831404
  H      -1.947233     -5.865280      5.702430
  H      -0.705429     -6.184283      3.755836
  H      -0.561871     -5.905807      1.280726
  H      -2.706157     -2.144334     -0.169581
  H      -4.422118     -1.899302     -0.625996
  H      -5.709905     -0.006525      0.265308
  H      -5.771155      2.049218      1.700209
  H      -1.711389     -0.797551      1.737422
  H      -4.037400     -3.443353      3.847082
  H      -6.510024     -7.143928     13.551967
  H      -4.865430     -6.494765     13.630776
  H      -6.248049     -5.387528     13.360107
  H      -6.601985     -4.872961     11.287285
  H      -5.643303     -7.712576      9.097174
  H      -5.737723     -7.516377      6.603441
  H      -7.499150     -3.140585      4.832974
  H      -5.765917     -3.202095      5.086778
  H      -8.441901     -1.037572      4.001885
  H      -8.068826      1.378268      3.476229
  H      -4.618237     -1.056951      5.968406
  H      -6.785987     -3.560690      9.398426
  N      -2.221444      4.091286      2.941617
  N      -1.504754      4.688576      2.163195
  H      -2.006463      5.159519      1.383742
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.945999633568
  N      -3.183168      4.634188      5.426716
  Mo     -3.161813      3.023279      4.124644
  N      -4.114093      1.570179      5.358710
  C      -3.174051      0.946367      6.279378
  C      -2.238322      2.011477      6.803040
  N      -1.529602      2.702485      5.672463
  C      -1.025629      4.039894      6.126356
  C      -2.218489      4.936666      6.447021
  C      -0.393324      1.828309      5.175576
  C      -0.558670      1.507969      3.688940
  N      -1.975474      1.449259      3.491152
  H      -1.904903      5.994417      6.418319
  H      -2.616094      4.750331      7.462105
  H      -0.449042      4.461753      5.293048
  H      -0.357869      3.910739      6.992632
  H      -0.053377      0.558930      3.442930
  H      -0.103450      2.301912      3.067537
  H      -0.422538      0.897126      5.754155
  H       0.559721      2.331109      5.384396
  H      -3.695623      0.498783      7.141219
  H      -2.608384      0.131685      5.784977
  H      -2.830884      2.757368      7.344214
  H      -1.486409      1.596368      7.492204
  C     -10.278255     -0.276589      6.387007
  C      -9.507717      0.979528      6.733444
  O      -9.930004      2.100428      6.440744
  N      -8.340055      0.754852      7.425013
  C      -7.465068      1.698852      7.973767
  C      -6.292457      1.217974      8.585596
  C      -5.394398      2.095462      9.183535
  C      -5.671429      3.457072      9.186612
  F      -4.750619      4.295636      9.730358
  C      -6.822591      3.973745      8.582440
  C      -7.101028      5.448451      8.566079
  O      -6.909054      6.152917      9.542898
  C      -7.579762      6.039593      7.229880
  C      -6.686900      5.562963      6.114472
  C      -7.201140      4.944678      4.960024
  C      -6.335782      4.305924      4.080072
  N      -5.011675      4.294040      4.284464
  C      -4.496205      4.938673      5.379144
  C      -5.305115      5.612366      6.300459
  C      -7.707603      3.080375      7.960903
  C      -2.730492     -4.672541      7.754379
  C      -2.895744     -4.178607      6.335491
  O      -3.406149     -3.085433      6.078534
  N      -2.426059     -5.034620      5.366606
  C      -2.371589     -4.820319      3.974152
  C      -1.392567     -5.511974      3.239230
  C      -1.294973     -5.353459      1.861271
  C      -2.167908     -4.483929      1.218910
  F      -2.070632     -4.360690     -0.130323
  C      -3.165566     -3.791503      1.912622
  C      -4.176262     -2.899508      1.258871
  O      -5.337684     -2.904072      1.636034
  C      -3.702169     -1.888215      0.201203
  C      -3.698932     -0.548848      0.894291
  C      -4.850537      0.263950      0.875402
  C      -4.898352      1.398054      1.673264
  N      -3.870870      1.731074      2.464021
  C      -2.740519      0.955709      2.492937
  C      -2.608146     -0.180484      1.681888
  C      -3.263026     -3.981099      3.300440
  C      -5.832951     -6.374611     13.136884
  C      -5.656945     -6.647502     11.659014
  O      -5.084872     -7.650882     11.240130
  N      -6.200808     -5.683694     10.830357
  C      -6.210074     -5.647620      9.427663
  C      -5.904026     -6.766978      8.627609
  C      -5.948365     -6.654636      7.241794
  C      -6.284896     -5.445250      6.647654
  F      -6.330448     -5.412487      5.291541
  C      -6.590104     -4.305050      7.408438
  C      -6.910646     -2.948910      6.868304
  O      -7.332548     -2.078327      7.631823
  C      -6.676951     -2.669433      5.395116
  C      -6.551470     -1.211429      5.057948
  C      -7.535924     -0.532444      4.334077
  C      -7.315288      0.811080      4.032414
  N      -6.215881      1.483582      4.371600
  C      -5.250458      0.839919      5.071307
  C      -5.405038     -0.517299      5.441604
  C      -6.551689     -4.444527      8.805741
  H     -10.633955     -0.202600      5.351967
  H      -9.695470     -1.196702      6.517394
  H     -11.163915     -0.325875      7.037939
  H      -8.036009     -0.221549      7.501498
  H      -6.089289      0.145328      8.583909
  H      -4.478945      1.734728      9.653950
  H      -7.557327      7.132744      7.341567
  H      -8.622207      5.740671      7.040672
  H      -8.275051      4.909551      4.780075
  H      -6.703562      3.778785      3.202923
  H      -4.865417      6.053278      7.196062
  H      -8.606606      3.445397      7.471727
  H      -2.022867     -4.011555      8.275031
  H      -3.696442     -4.590988      8.269795
  H      -2.374332     -5.707598      7.827661
  H      -1.949751     -5.868936      5.698643
  H      -0.700291     -6.181796      3.753689
  H      -0.552162     -5.899151      1.279486
  H      -2.704888     -2.142379     -0.172695
  H      -4.421378     -1.898792     -0.628635
  H      -5.709774     -0.006413      0.264168
  H      -5.770393      2.049575      1.698708
  H      -1.711093     -0.798011      1.736704
  H      -4.039812     -3.449880      3.841260
  H      -6.503529     -7.139147     13.554570
  H      -4.860183     -6.487013     13.632765
  H      -6.244791     -5.382354     13.361527
  H      -6.601062     -4.870077     11.288864
  H      -5.635290     -7.708063      9.099642
  H      -5.732156     -7.513495      6.605833
  H      -7.500277     -3.140521      4.832136
  H      -5.767283     -3.201315      5.089457
  H      -8.445318     -1.035797      4.005526
  H      -8.070935      1.379706      3.479196
  H      -4.619274     -1.057474      5.967417
  H      -6.789715     -3.559345      9.399455
  N      -2.217825      4.090769      2.944887
  N      -1.496493      4.688949      2.171638
  H      -1.992952      5.167296      1.393418
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.946007640624
  N      -3.183426      4.634356      5.425874
  Mo     -3.162090      3.023060      4.124358
  N      -4.114220      1.570156      5.359077
  C      -3.173836      0.945780      6.279030
  C      -2.238323      2.011076      6.802624
  N      -1.530046      2.702123      5.671651
  C      -1.026121      4.039525      6.126006
  C      -2.219026      4.936107      6.446644
  C      -0.393355      1.828005      5.174955
  C      -0.560257      1.504294      3.689093
  N      -1.977096      1.447636      3.491633
  H      -1.905231      5.993838      6.418541
  H      -2.617242      4.749341      7.461410
  H      -0.449184      4.461640      5.293076
  H      -0.358614      3.910082      6.992436
  H      -0.057284      0.553462      3.445143
  H      -0.103215      2.295670      3.065730
  H      -0.420400      0.898298      5.755997
  H       0.559210      2.332712      5.381153
  H      -3.695005      0.497763      7.140892
  H      -2.608177      0.131451      5.784033
  H      -2.831585      2.756743      7.343378
  H      -1.486034      1.597020      7.491945
  C     -10.280364     -0.274902      6.386968
  C      -9.508906      0.980596      6.733319
  O      -9.930310      2.101799      6.440513
  N      -8.341584      0.755035      7.425282
  C      -7.466030      1.698590      7.973863
  C      -6.293397      1.217297      8.585171
  C      -5.394646      2.094450      9.182591
  C      -5.671022      3.456196      9.185619
  F      -4.749382      4.294314      9.728597
  C      -6.822418      3.973279      8.582081
  C      -7.100051      5.448125      8.565922
  O      -6.906286      6.152485      9.542465
  C      -7.579631      6.039583      7.230126
  C      -6.686900      5.563064      6.114425
  C      -7.201603      4.944596      4.960237
  C      -6.336422      4.305944      4.080008
  N      -5.012228      4.294047      4.283966
  C      -4.496687      4.938753      5.378406
  C      -5.305144      5.612617      6.299975
  C      -7.708063      3.080184      7.961155
  C      -2.732648     -4.677958      7.752243
  C      -2.898054     -4.183075      6.333788
  O      -3.408361     -3.089703      6.077480
  N      -2.426458     -5.037579      5.364416
  C      -2.370073     -4.820946      3.972325
  C      -1.387950     -5.508866      3.238024
  C      -1.288547     -5.347844      1.860511
  C      -2.162706     -4.479569      1.217994
  F      -2.063067     -4.354372     -0.130919
  C      -3.163421     -3.790832      1.911011
  C      -4.176144     -2.900788      1.257541
  O      -5.337323     -2.907468      1.635320
  C      -3.704570     -1.888006      0.200117
  C      -3.701156     -0.549216      0.894226
  C      -4.852315      0.264102      0.875443
  C      -4.899561      1.398304      1.673189
  N      -3.871991      1.730738      2.464011
  C      -2.742205      0.954519      2.493249
  C      -2.610140     -0.181648      1.682050
  C      -3.262634     -3.983235      3.298396
  C      -5.833901     -6.372038     13.138631
  C      -5.656379     -6.644826     11.660947
  O      -5.082887     -7.647669     11.242688
  N      -6.200873     -5.681865     10.831727
  C      -6.209473     -5.646229      9.429023
  C      -5.901940     -6.765548      8.629490
  C      -5.945692     -6.653611      7.243631
  C      -6.283034     -5.444754      6.648949
  F      -6.327773     -5.412324      5.292792
  C      -6.589854     -4.304665      7.409249
  C      -6.911663     -2.949066      6.868411
  O      -7.335770     -2.078985      7.631235
  C      -6.676724     -2.669563      5.395405
  C      -6.551617     -1.211491      5.058386
  C      -7.536477     -0.532520      4.334910
  C      -7.315872      0.811163      4.033698
  N      -6.216411      1.483590      4.372615
  C      -5.250661      0.840002      5.071820
  C      -5.405258     -0.517313      5.441889
  C      -6.552019     -4.443645      8.806570
  H     -10.635406     -0.201167      5.351669
  H      -9.698545     -1.195518      6.518138
  H     -11.166544     -0.322931      7.037292
  H      -8.038343     -0.221625      7.501559
  H      -6.090581      0.144583      8.583605
  H      -4.479134      1.733418      9.652664
  H      -7.557347      7.132705      7.341956
  H      -8.622001      5.740326      7.041123
  H      -8.275588      4.909446      4.780819
  H      -6.704282      3.778909      3.202815
  H      -4.864707      6.053665      7.195140
  H      -8.607145      3.445558      7.472365
  H      -2.010210     -4.028808      8.267655
  H      -3.693750     -4.579003      8.273454
  H      -2.393685     -5.718832      7.824651
  H      -1.950049     -5.872065      5.695892
  H      -0.694737     -6.177653      3.752546
  H      -0.543357     -5.890563      1.278990
  H      -2.707620     -2.140929     -0.175462
  H      -4.425263     -1.898496     -0.628374
  H      -5.711580     -0.005735      0.263990
  H      -5.771109      2.050507      1.698372
  H      -1.713203     -0.799332      1.736750
  H      -4.042327     -3.455696      3.838581
  H      -6.504292     -7.137032     13.555781
  H      -4.861513     -6.483712     13.635414
  H      -6.246665     -5.380060     13.362846
  H      -6.602120     -4.868502     11.289817
  H      -5.632448     -7.706203      9.101930
  H      -5.728277     -7.512446      6.608034
  H      -7.499670     -3.140738      4.831929
  H      -5.766535     -3.200823      5.090412
  H      -8.445991     -1.035755      4.006576
  H      -8.071844      1.379958      3.481054
  H      -4.619298     -1.057277      5.967637
  H      -6.791335     -3.558562      9.399926
  N      -2.216208      4.090832      2.946474
  N      -1.491430      4.690063      2.177289
  H      -1.984553      5.172570      1.399555
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.946012437372
  N      -3.183578      4.634916      5.423326
  Mo     -3.162382      3.022740      4.123029
  N      -4.113929      1.570455      5.360138
  C      -3.172129      0.945422      6.278264
  C      -2.236840      2.011122      6.801133
  N      -1.529836      2.702553      5.669288
  C      -1.026619      4.040249      6.124182
  C      -2.219996      4.935880      6.445125
  C      -0.392298      1.829319      5.172322
  C      -0.562812      1.499137      3.688122
  N      -1.979856      1.444277      3.492615
  H      -1.906122      5.993659      6.418186
  H      -2.619324      4.748073      7.459228
  H      -0.449607      4.462948      5.291627
  H      -0.359263      3.910901      6.990774
  H      -0.062858      0.545561      3.448327
  H      -0.104241      2.286023      3.060244
  H      -0.414449      0.902284      5.757791
  H       0.559333      2.337943      5.372849
  H      -3.691928      0.496506      7.140474
  H      -2.606813      0.131977      5.781421
  H      -2.830459      2.756463      7.341927
  H      -1.483659      1.598289      7.490159
  C     -10.280336     -0.275947      6.390993
  C      -9.509181      0.979777      6.737087
  O      -9.931206      2.100795      6.444373
  N      -8.340856      0.754457      7.427386
  C      -7.464963      1.698148      7.975240
  C      -6.292120      1.217016      8.586102
  C      -5.392776      2.094333      9.182370
  C      -5.668743      3.456204      9.184742
  F      -4.746230      4.294222      9.726344
  C      -6.820583      3.973113      8.581840
  C      -7.098145      5.447862      8.565210
  O      -6.903089      6.152608      9.541239
  C      -7.579412      6.038907      7.229724
  C      -6.687244      5.562317      6.113555
  C      -7.202445      4.943751      4.959557
  C      -6.337309      4.305342      4.078990
  N      -5.013064      4.293715      4.282305
  C      -4.497420      4.938317      5.376468
  C      -5.305437      5.611768      6.298527
  C      -7.706720      3.079757      7.962071
  C      -2.732379     -4.683929      7.747749
  C      -2.897205     -4.186998      6.330031
  O      -3.412342     -3.095593      6.074686
  N      -2.419221     -5.037087      5.359920
  C      -2.361999     -4.817689      3.968274
  C      -1.374987     -5.498889      3.234334
  C      -1.274811     -5.335265      1.857203
  C      -2.153033     -4.470873      1.214843
  F      -2.051947     -4.343877     -0.133829
  C      -3.158534     -3.788650      1.907537
  C      -4.175982     -2.903122      1.254788
  O      -5.337003     -2.915842      1.632723
  C      -3.710016     -1.887427      0.197817
  C      -3.705769     -0.549836      0.894051
  C      -4.855726      0.265073      0.875133
  C      -4.901724      1.399325      1.672836
  N      -3.873882      1.730156      2.463915
  C      -2.745313      0.952124      2.493905
  C      -2.614687     -0.184429      1.682878
  C      -3.258389     -3.984135      3.294479
  C      -5.843566     -6.371454     13.142780
  C      -5.665147     -6.644969     11.665386
  O      -5.093113     -7.649039     11.248052
  N      -6.206609     -5.681027     10.835307
  C      -6.213883     -5.645842      9.432560
  C      -5.907303     -6.765849      8.633684
  C      -5.949456     -6.654065      7.247741
  C      -6.284206     -5.444852      6.652448
  F      -6.326546     -5.412279      5.296186
  C      -6.590781     -4.304340      7.412195
  C      -6.911704     -2.948810      6.870711
  O      -7.335812     -2.078360      7.633126
  C      -6.676264     -2.669553      5.397748
  C      -6.551213     -1.211557      5.060312
  C      -7.536180     -0.533017      4.336499
  C      -7.315727      0.810801      4.035538
  N      -6.216383      1.483324      4.374398
  C      -5.250404      0.839984      5.073336
  C      -5.404924     -0.517224      5.443833
  C      -6.554449     -4.442946      8.809553
  H     -10.635440     -0.202418      5.355685
  H      -9.698310     -1.196442      6.522191
  H     -11.166432     -0.324135      7.041403
  H      -8.037417     -0.222115      7.503692
  H      -6.089627      0.144233      8.585341
  H      -4.477110      1.733273      9.652120
  H      -7.557243      7.132041      7.341333
  H      -8.621804      5.739217      7.041635
  H      -8.276517      4.908461      4.780801
  H      -6.705301      3.778048      3.201979
  H      -4.864172      6.053469      7.192966
  H      -8.606082      3.444946      7.473650
  H      -2.000228     -4.043530      8.260613
  H      -3.690296     -4.574394      8.272409
  H      -2.404192     -5.728420      7.818075
  H      -1.939791     -5.870153      5.690648
  H      -0.678773     -6.164619      3.748751
  H      -0.525981     -5.872784      1.275539
  H      -2.714141     -2.137807     -0.182210
  H      -4.434223     -1.897275     -0.627551
  H      -5.714759     -0.003194      0.262615
  H      -5.772312      2.052825      1.697793
  H      -1.718593     -0.803310      1.737701
  H      -4.042222     -3.462584      3.834494
  H      -6.515855     -7.135065     13.559408
  H      -4.871878     -6.484858     13.640547
  H      -6.254645     -5.378647     13.366459
  H      -6.606459     -4.866618     11.292762
  H      -5.639783     -7.706810      9.106606
  H      -5.732541     -7.513369      6.612592
  H      -7.499634     -3.140415      4.834560
  H      -5.766057     -3.200726      5.092818
  H      -8.445485     -1.036351      4.007800
  H      -8.071992      1.379598      3.483249
  H      -4.619135     -1.056755      5.970241
  H      -6.793532     -3.557521      9.402479
  N      -2.215207      4.089525      2.945785
  N      -1.487136      4.688718      2.179475
  H      -1.978055      5.175310      1.402912
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.946017030058
  N      -3.183465      4.635175      5.422677
  Mo     -3.162112      3.022766      4.122777
  N      -4.113423      1.570729      5.361086
  C      -3.170953      0.945307      6.278270
  C      -2.235796      2.011082      6.800995
  N      -1.529369      2.702930      5.668909
  C      -1.026779      4.040847      6.124165
  C      -2.220602      4.935845      6.445305
  C      -0.391419      1.830457      5.171529
  C      -0.563445      1.497662      3.687961
  N      -1.980605      1.443221      3.493271
  H      -1.906736      5.993651      6.419164
  H      -2.620589      4.747283      7.458972
  H      -0.449776      4.463941      5.291831
  H      -0.359577      3.911656      6.990921
  H      -0.064439      0.543005      3.450268
  H      -0.104517      2.282606      3.057984
  H      -0.411200      0.904403      5.758602
  H       0.559780      2.340849      5.369525
  H      -3.690002      0.495572      7.140486
  H      -2.605783      0.132591      5.780042
  H      -2.829139      2.756311      7.342200
  H      -1.482279      1.598260      7.489674
  C     -10.279573     -0.276445      6.389325
  C      -9.508786      0.979333      6.736327
  O      -9.931522      2.100406      6.444768
  N      -8.340295      0.754011      7.426076
  C      -7.464908      1.697653      7.974803
  C      -6.292587      1.216534      8.586711
  C      -5.393632      2.093945      9.183383
  C      -5.669449      3.455888      9.185210
  F      -4.747198      4.293861      9.727342
  C      -6.820778      3.972735      8.581383
  C      -7.098785      5.447313      8.564427
  O      -6.903898      6.152265      9.540365
  C      -7.579898      6.038294      7.228787
  C      -6.687800      5.561613      6.112672
  C      -7.202643      4.943578      4.958207
  C      -6.337118      4.305352      4.077827
  N      -5.012970      4.293792      4.281427
  C      -4.497652      4.937886      5.375832
  C      -5.305979      5.610641      6.297997
  C      -7.706467      3.079259      7.961124
  C      -2.734940     -4.688714      7.747559
  C      -2.899661     -4.190163      6.330364
  O      -3.414925     -3.098506      6.076110
  N      -2.420093     -5.038338      5.359439
  C      -2.362067     -4.817130      3.968100
  C      -1.373175     -5.495617      3.234289
  C      -1.272441     -5.330708      1.857341
  C      -2.152026     -4.467561      1.215181
  F      -2.050160     -4.339318     -0.133314
  C      -3.159332     -3.787824      1.907778
  C      -4.178099     -2.903669      1.254980
  O      -5.338996     -2.917589      1.633243
  C      -3.713502     -1.887287      0.198279
  C      -3.708138     -0.549972      0.894980
  C      -4.857228      0.266162      0.875650
  C      -4.902357      1.400523      1.673179
  N      -3.874207      1.730485      2.464207
  C      -2.746348      0.951453      2.494621
  C      -2.617082     -0.185766      1.684273
  C      -3.259634     -3.984658      3.294479
  C      -5.842882     -6.370125     13.143388
  C      -5.664426     -6.643709     11.666036
  O      -5.093001     -7.648136     11.248737
  N      -6.205937     -5.679878     10.835852
  C      -6.213410     -5.645088      9.433061
  C      -5.907680     -6.765516      8.634533
  C      -5.949771     -6.654041      7.248548
  C      -6.283572     -5.444737      6.652978
  F      -6.325193     -5.412316      5.296668
  C      -6.589726     -4.303917      7.412429
  C      -6.910236     -2.948418      6.870816
  O      -7.333217     -2.077488      7.633392
  C      -6.675571     -2.669267      5.397780
  C      -6.550477     -1.211314      5.060221
  C      -7.535066     -0.532944      4.335851
  C      -7.314673      0.810969      4.035226
  N      -6.215543      1.483543      4.374784
  C      -5.249869      0.840108      5.074032
  C      -5.404321     -0.517033      5.444509
  C      -6.553443     -4.442165      8.809847
  H     -10.634909     -0.201876      5.354177
  H      -9.697130     -1.196838      6.519414
  H     -11.165357     -0.325846      7.040062
  H      -8.036367     -0.222472      7.502511
  H      -6.090343      0.143706      8.586375
  H      -4.478398      1.732761      9.653879
  H      -7.557322      7.131420      7.340460
  H      -8.622414      5.739015      7.040763
  H      -8.276655      4.908449      4.779080
  H      -6.704915      3.777939      3.200788
  H      -4.864961      6.052503      7.192486
  H      -8.605467      3.444294      7.471866
  H      -1.994459     -4.055817      8.257920
  H      -3.689888     -4.570303      8.275452
  H      -2.415779     -5.736154      7.815990
  H      -1.940255     -5.871449      5.689512
  H      -0.676037     -6.160417      3.748660
  H      -0.522228     -5.866110      1.275514
  H      -2.718300     -2.137360     -0.183699
  H      -4.439122     -1.896316     -0.625857
  H      -5.716118     -0.001192      0.262513
  H      -5.772500      2.054610      1.698251
  H      -1.721860     -0.805879      1.739530
  H      -4.044978     -3.465386      3.834531
  H      -6.515565     -7.133494     13.559842
  H      -4.871274     -6.483918     13.641214
  H      -6.253620     -5.377204     13.367187
  H      -6.605456     -4.865212     11.293140
  H      -5.640997     -7.706594      9.107657
  H      -5.733456     -7.513678      6.613645
  H      -7.499470     -3.139954      4.835157
  H      -5.765630     -3.200555      5.092331
  H      -8.443995     -1.036374      4.006273
  H      -8.070853      1.379865      3.482929
  H      -4.618982     -1.056643      5.971454
  H      -6.792071     -3.556485      9.402552
  N      -2.213909      4.089109      2.946346
  N      -1.483402      4.689008      2.182729
  H      -1.972898      5.176921      1.406046
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.946019441252
  N      -3.182871      4.635046      5.421813
  Mo     -3.161729      3.022037      4.122620
  N      -4.113982      1.570696      5.361831
  C      -3.171479      0.944927      6.278716
  C      -2.235953      2.010347      6.801285
  N      -1.529373      2.702164      5.669256
  C      -1.026941      4.040099      6.124767
  C      -2.220883      4.935099      6.445549
  C      -0.391312      1.829940      5.171849
  C      -0.564170      1.494999      3.688767
  N      -1.981472      1.441054      3.494470
  H      -1.906766      5.992838      6.420209
  H      -2.621736      4.746072      7.458762
  H      -0.449726      4.463230      5.292611
  H      -0.360049      3.910905      6.991767
  H      -0.065767      0.539584      3.452790
  H      -0.104955      2.278477      3.057229
  H      -0.409547      0.904716      5.760277
  H       0.559666      2.341456      5.367971
  H      -3.690376      0.495061      7.140948
  H      -2.606700      0.132310      5.779866
  H      -2.828718      2.755839      7.342739
  H      -1.482540      1.597051      7.489815
  C     -10.277993     -0.277753      6.389810
  C      -9.507908      0.978504      6.736892
  O      -9.931778      2.099360      6.446078
  N      -8.338727      0.753850      7.425496
  C      -7.463938      1.697812      7.974643
  C      -6.291989      1.217023      8.587652
  C      -5.393642      2.094772      9.184701
  C      -5.669676      3.456687      9.185959
  F      -4.748059      4.294945      9.728736
  C      -6.820491      3.973191      8.580990
  C      -7.099130      5.447589      8.563322
  O      -6.905334      6.153030      9.539138
  C      -7.579790      6.037966      7.227217
  C      -6.687670      5.561031      6.111351
  C      -7.202077      4.943598      4.956375
  C      -6.336351      4.305412      4.076180
  N      -5.012270      4.293696      4.280166
  C      -4.497221      4.937267      5.374931
  C      -5.305840      5.609500      6.297158
  C      -7.705541      3.079393      7.960198
  C      -2.732822     -4.688098      7.747583
  C      -2.898677     -4.189251      6.330546
  O      -3.417513     -3.099181      6.076620
  N      -2.416122     -5.035354      5.359395
  C      -2.359408     -4.814279      3.968036
  C      -1.369959     -5.491420      3.233760
  C      -1.270574     -5.327011      1.856660
  C      -2.152084     -4.465592      1.214856
  F      -2.051640     -4.337970     -0.133797
  C      -3.159813     -3.786978      1.907983
  C      -4.179941     -2.904215      1.255379
  O      -5.340725     -2.919442      1.634005
  C      -3.716828     -1.887579      0.198437
  C      -3.710220     -0.550430      0.895553
  C      -4.858415      0.267016      0.875716
  C      -4.902588      1.401459      1.673150
  N      -3.874254      1.730267      2.464440
  C      -2.747310      0.949998      2.495515
  C      -2.619231     -0.187499      1.685421
  C      -3.258748     -3.983287      3.294824
  C      -5.843222     -6.370535     13.143279
  C      -5.665843     -6.644498     11.665864
  O      -5.094709     -7.649002     11.248368
  N      -6.207021     -5.680324     10.835852
  C      -6.214564     -5.645349      9.433035
  C      -5.909939     -6.765943      8.634344
  C      -5.951986     -6.654251      7.248364
  C      -6.284714     -5.444546      6.653004
  F      -6.326156     -5.411861      5.296691
  C      -6.589939     -4.303596      7.412614
  C      -6.909451     -2.947828      6.871334
  O      -7.330276     -2.076262      7.634476
  C      -6.676838     -2.668886      5.397966
  C      -6.551290     -1.211000      5.060197
  C      -7.535182     -0.532648      4.335024
  C      -7.314672      0.811255      4.034460
  N      -6.215682      1.483791      4.374665
  C      -5.250466      0.840146      5.074436
  C      -5.405221     -0.516818      5.445239
  C      -6.553645     -4.442066      8.810053
  H     -10.634613     -0.202470      5.355169
  H      -9.694499     -1.197695      6.518359
  H     -11.162808     -0.328750      7.041737
  H      -8.034030     -0.222423      7.502205
  H      -6.089711      0.144203      8.587772
  H      -4.478743      1.733746      9.655969
  H      -7.556939      7.131131      7.338590
  H      -8.622417      5.739031      7.039244
  H      -8.276017      4.908852      4.776694
  H      -6.704069      3.778136      3.199027
  H      -4.865251      6.051059      7.192013
  H      -8.604260      3.444053      7.470145
  H      -1.992416     -4.054977      8.257803
  H      -3.687614     -4.571068      8.275934
  H      -2.412123     -5.735161      7.814949
  H      -1.934236     -5.867354      5.689308
  H      -0.671410     -6.154897      3.747931
  H      -0.520056     -5.861441      1.274334
  H      -2.722367     -2.137604     -0.185486
  H      -4.443884     -1.895870     -0.624435
  H      -5.717226      0.000626      0.262040
  H      -5.772046      2.056449      1.697981
  H      -1.724908     -0.808894      1.741061
  H      -4.044179     -3.464801      3.835541
  H      -6.515768     -7.133729     13.560273
  H      -4.871281     -6.484371     13.640450
  H      -6.253671     -5.377532     13.367236
  H      -6.605938     -4.865420     11.293239
  H      -5.644205     -7.707370      9.107298
  H      -5.736488     -7.514012      6.613360
  H      -7.501919     -3.139073      4.836641
  H      -5.767776     -3.200879      5.091055
  H      -8.443866     -1.036068      4.004721
  H      -8.070499      1.380153      3.481703
  H      -4.620485     -1.056626      5.972833
  H      -6.791514     -3.556275      9.402880
  N      -2.212660      4.087274      2.946365
  N      -1.481186      4.687366      2.183690
  H      -1.970358      5.175393      1.406833
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.946021637147
  N      -3.182050      4.634626      5.421808
  Mo     -3.160924      3.020998      4.123155
  N      -4.114989      1.570463      5.362467
  C      -3.173210      0.944336      6.279778
  C      -2.237104      2.009036      6.802609
  N      -1.529644      2.700704      5.671132
  C      -1.027207      4.038497      6.127015
  C      -2.221160      4.933875      6.446899
  C      -0.391619      1.828445      5.174033
  C      -0.564243      1.492368      3.691109
  N      -1.981614      1.438828      3.496413
  H      -1.906705      5.991513      6.422407
  H      -2.623057      4.744538      7.459633
  H      -0.449493      4.461537      5.295159
  H      -0.360890      3.909129      6.994423
  H      -0.065895      0.536678      3.456186
  H      -0.104772      2.275196      3.058992
  H      -0.409310      0.903639      5.763153
  H       0.559310      2.340343      5.369438
  H      -3.692628      0.494740      7.141828
  H      -2.608721      0.131415      5.781053
  H      -2.829185      2.754918      7.344268
  H      -1.484269      1.594710      7.491189
  C     -10.276963     -0.278989      6.389389
  C      -9.507574      0.977747      6.736494
  O      -9.932484      2.098393      6.446340
  N      -8.337869      0.753790      7.424282
  C      -7.463818      1.698089      7.974031
  C      -6.292356      1.217603      8.588369
  C      -5.394830      2.095650      9.186185
  C      -5.671174      3.457497      9.186954
  F      -4.750471      4.296112      9.730753
  C      -6.821281      3.973693      8.580512
  C      -7.100433      5.447953      8.561969
  O      -6.908289      6.153948      9.537720
  C      -7.579904      6.037566      7.225120
  C      -6.687370      5.560288      6.109858
  C      -7.201001      4.943450      4.954251
  C      -6.334917      4.305320      4.074423
  N      -5.010918      4.293476      4.279109
  C      -4.496378      4.936547      5.374473
  C      -5.305598      5.608248      6.296576
  C      -7.705533      3.079639      7.958849
  C      -2.733411     -4.686436      7.748127
  C      -2.899907     -4.187664      6.331037
  O      -3.420754     -3.098568      6.077082
  N      -2.415453     -5.032747      5.360004
  C      -2.359768     -4.812538      3.968533
  C      -1.371096     -5.490461      3.233923
  C      -1.272874     -5.327230      1.856599
  C      -2.154849     -4.466269      1.214881
  F      -2.055945     -4.339855     -0.133990
  C      -3.161694     -3.786744      1.908399
  C      -4.181669     -2.904010      1.255613
  O      -5.342583     -2.919233      1.633953
  C      -3.718240     -1.887705      0.198615
  C      -3.710640     -0.550625      0.896027
  C      -4.858096      0.267927      0.875548
  C      -4.901634      1.402284      1.673144
  N      -3.873368      1.729982      2.465009
  C      -2.747262      0.948595      2.496876
  C      -2.619920     -0.188854      1.686711
  C      -3.259444     -3.981642      3.295471
  C      -5.837724     -6.369659     13.141957
  C      -5.661000     -6.643165     11.664354
  O      -5.089856     -7.647393     11.246228
  N      -6.204020     -5.679560     10.834900
  C      -6.212695     -5.644538      9.432078
  C      -5.908571     -6.765093      8.633157
  C      -5.951768     -6.653495      7.247210
  C      -6.285239     -5.443839      6.652107
  F      -6.328084     -5.411397      5.295845
  C      -6.589769     -4.302824      7.411902
  C      -6.909195     -2.946941      6.871028
  O      -7.327773     -2.074900      7.634945
  C      -6.679515     -2.668164      5.397173
  C      -6.553120     -1.210342      5.059318
  C      -7.535959     -0.531683      4.333164
  C      -7.314859      0.812098      4.032523
  N      -6.215951      1.484363      4.373662
  C      -5.251566      0.840315      5.074352
  C      -5.407049     -0.516512      5.445260
  C      -6.552295     -4.441310      8.809359
  H     -10.635173     -0.202946      5.355373
  H      -9.692291     -1.198428      6.516174
  H     -11.160631     -0.331683      7.042734
  H      -8.032391     -0.222250      7.501145
  H      -6.089973      0.144806      8.588795
  H      -4.480349      1.734818      9.658413
  H      -7.556856      7.130793      7.336053
  H      -8.622589      5.739013      7.036794
  H      -8.274813      4.909101      4.773639
  H      -6.702391      3.778361      3.196983
  H      -4.865868      6.049189      7.192161
  H      -8.603809      3.443978      7.467746
  H      -1.993700     -4.052606      8.258478
  H      -3.688410     -4.570953      8.276372
  H      -2.411068     -5.733038      7.815077
  H      -1.932684     -5.864173      5.690082
  H      -0.672259     -6.153651      3.748080
  H      -0.523026     -5.862322      1.274011
  H      -2.724153     -2.138355     -0.185882
  H      -4.445605     -1.895102     -0.623993
  H      -5.716782      0.002399      0.261330
  H      -5.770437      2.058153      1.697492
  H      -1.726398     -0.811387      1.742789
  H      -4.043822     -3.462136      3.836733
  H      -6.509211     -7.133646     13.559220
  H      -4.865333     -6.482573     13.638452
  H      -6.249089     -5.377149     13.366390
  H      -6.603291     -4.865022     11.292625
  H      -5.642361     -7.706504      9.105890
  H      -5.736725     -7.513261      6.612070
  H      -7.506120     -3.137638      4.837498
  H      -5.771747     -3.201191      5.088194
  H      -8.444551     -1.034845      4.002154
  H      -8.069971      1.381140      3.478969
  H      -4.623114     -1.056809      5.973517
  H      -6.789564     -3.555465      9.402336
  N      -2.210371      4.085213      2.947564
  N      -1.477759      4.685899      2.186361
  H      -1.966082      5.174019      1.409007
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.946022779246
  N      -3.181082      4.634061      5.422186
  Mo     -3.160030      3.019740      4.124060
  N      -4.116658      1.570216      5.362878
  C      -3.176152      0.943634      6.281107
  C      -2.239298      2.007349      6.804520
  N      -1.530360      2.698584      5.673840
  C      -1.027581      4.036069      6.130134
  C      -2.221338      4.932210      6.448716
  C      -0.392593      1.825761      5.177420
  C      -0.564304      1.489295      3.694432
  N      -1.981662      1.436374      3.498724
  H      -1.906330      5.989686      6.425059
  H      -2.624477      4.742773      7.460945
  H      -0.449035      4.458825      5.298704
  H      -0.362071      3.906308      6.998084
  H      -0.065927      0.533532      3.459994
  H      -0.104311      2.271976      3.062518
  H      -0.410773      0.901113      5.766801
  H       0.558513      2.337277      5.373041
  H      -3.696634      0.494688      7.142860
  H      -2.611935      0.130027      5.783160
  H      -2.830762      2.753741      7.346174
  H      -1.487422      1.591767      7.493415
  C     -10.276266     -0.279624      6.388556
  C      -9.507202      0.977410      6.735335
  O      -9.932656      2.097914      6.445415
  N      -8.337269      0.753963      7.422862
  C      -7.463941      1.698606      7.973165
  C      -6.292955      1.218467      8.588800
  C      -5.396241      2.096828      9.187368
  C      -5.672942      3.458585      9.187615
  F      -4.753180      4.297633      9.732355
  C      -6.822391      3.974435      8.579710
  C      -7.101949      5.448618      8.560367
  O      -6.911481      6.155075      9.536101
  C      -7.579926      6.037528      7.222708
  C      -6.686757      5.559900      6.108187
  C      -7.199585      4.943621      4.951968
  C      -6.333118      4.305535      4.072545
  N      -5.009199      4.293420      4.278065
  C      -4.495257      4.936064      5.374083
  C      -5.305097      5.607422      6.295937
  C      -7.705839      3.080114      7.957220
  C      -2.732706     -4.681990      7.749841
  C      -2.900546     -4.184194      6.332502
  O      -3.422767     -3.095870      6.078176
  N      -2.415544     -5.029350      5.361828
  C      -2.361543     -4.811003      3.970053
  C      -1.375122     -5.491679      3.234916
  C      -1.278526     -5.330481      1.857243
  C      -2.160006     -4.469009      1.215590
  F      -2.063193     -4.344512     -0.133607
  C      -3.164607     -3.786780      1.909648
  C      -4.183734     -2.903396      1.256580
  O      -5.344650     -2.917264      1.635041
  C      -3.719165     -1.888038      0.199191
  C      -3.710525     -0.550821      0.896476
  C      -4.857263      0.268768      0.875270
  C      -4.900237      1.403054      1.673009
  N      -3.872224      1.729611      2.465681
  C      -2.746933      0.947118      2.498373
  C      -2.619997     -0.190071      1.687890
  C      -3.260682     -3.979260      3.297140
  C      -5.829643     -6.368918     13.139330
  C      -5.654465     -6.642224     11.661486
  O      -5.080543     -7.644558     11.242626
  N      -6.200425     -5.679683     10.832733
  C      -6.209884     -5.644202      9.429919
  C      -5.905340     -6.764312      8.630508
  C      -5.949570     -6.652492      7.244631
  C      -6.284641     -5.442994      6.650025
  F      -6.328954     -5.410555      5.293827
  C      -6.589224     -4.302273      7.410238
  C      -6.909198     -2.946314      6.869964
  O      -7.326101     -2.074155      7.634707
  C      -6.682675     -2.667484      5.395617
  C      -6.555577     -1.209678      5.057910
  C      -7.537453     -0.530657      4.330863
  C      -7.315745      0.813037      4.030287
  N      -6.216908      1.485005      4.372293
  C      -5.253324      0.840615      5.073880
  C      -5.409637     -0.516106      5.444801
  C      -6.550623     -4.441093      8.807671
  H     -10.636134     -0.203085      5.355171
  H      -9.690678     -1.198685      6.513841
  H     -11.158809     -0.333476      7.043336
  H      -8.031343     -0.221952      7.499918
  H      -6.090387      0.145708      8.589538
  H      -4.482150      1.736292      9.660580
  H      -7.556825      7.130821      7.333150
  H      -8.622605      5.739266      7.033811
  H      -8.273250      4.909697      4.770330
  H      -6.700264      3.779132      3.194649
  H      -4.866261      6.047627      7.192322
  H      -8.603673      3.444143      7.465083
  H      -1.994232     -4.046462      8.259846
  H      -3.687922     -4.568323      8.278100
  H      -2.408255     -5.727914      7.817230
  H      -1.932427     -5.860422      5.692278
  H      -0.676705     -6.155364      3.749019
  H      -0.530405     -5.867708      1.274396
  H      -2.725268     -2.139871     -0.185078
  H      -4.446321     -1.894748     -0.623599
  H      -5.715890      0.004016      0.260647
  H      -5.768324      2.059886      1.696644
  H      -1.727169     -0.813571      1.744403
  H      -4.042890     -3.457183      3.839056
  H      -6.498310     -7.134719     13.557775
  H      -4.856173     -6.478992     13.634357
  H      -6.243468     -5.377523     13.364159
  H      -6.600999     -4.866057     11.290939
  H      -5.637956     -7.705604      9.102820
  H      -5.734261     -7.511931      6.609147
  H      -7.510848     -3.136202      4.837638
  H      -5.776266     -3.201454      5.084250
  H      -8.446023     -1.033525      3.999309
  H      -8.070146      1.382244      3.475955
  H      -4.626424     -1.056824      5.973689
  H      -6.787853     -3.555454      9.400975
  N      -2.207435      4.082935      2.949480
  N      -1.473632      4.684559      2.190180
  H      -1.960570      5.172874      1.412079
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.946023792349
  N      -3.180261      4.633678      5.422397
  Mo     -3.159227      3.018609      4.124840
  N      -4.118347      1.570180      5.363163
  C      -3.179078      0.943214      6.282351
  C      -2.241514      2.006037      6.806287
  N      -1.531124      2.696725      5.676293
  C      -1.027962      4.033927      6.132884
  C      -2.221494      4.930819      6.450128
  C      -0.393632      1.823150      5.180690
  C      -0.564496      1.486308      3.697676
  N      -1.981805      1.433849      3.501064
  H      -1.905942      5.988144      6.427118
  H      -2.625831      4.741450      7.461909
  H      -0.448529      4.456343      5.301884
  H      -0.363251      3.903809      7.001374
  H      -0.066111      0.530512      3.463499
  H      -0.103996      2.268960      3.066072
  H      -0.412534      0.898695      5.770383
  H       0.557695      2.334143      5.376656
  H      -3.700681      0.495141      7.143892
  H      -2.615111      0.128773      5.785484
  H      -2.832556      2.752877      7.347808
  H      -1.490582      1.589409      7.495591
  C     -10.275677     -0.280494      6.388774
  C      -9.506904      0.976906      6.734740
  O      -9.932730      2.097173      6.444475
  N      -8.336768      0.754080      7.422216
  C      -7.464030      1.699194      7.972652
  C      -6.293321      1.219545      8.589217
  C      -5.397212      2.098297      9.188134
  C      -5.674285      3.459957      9.187755
  F      -4.755219      4.299522      9.732882
  C      -6.823394      3.975327      8.578806
  C      -7.103251      5.449472      8.558698
  O      -6.914173      6.156335      9.534387
  C      -7.580013      6.037627      7.220314
  C      -6.686177      5.559635      6.106508
  C      -7.198379      4.943560      4.949937
  C      -6.331529      4.305563      4.070854
  N      -5.007659      4.293353      4.277009
  C      -4.494284      4.935842      5.373521
  C      -5.304646      5.607001      6.295096
  C      -7.706232      3.080645      7.955970
  C      -2.731069     -4.676426      7.751134
  C      -2.900187     -4.179982      6.333477
  O      -3.423448     -3.092321      6.078566
  N      -2.415139     -5.025689      5.363294
  C      -2.363065     -4.809552      3.971151
  C      -1.379520     -5.493811      3.235420
  C      -1.284653     -5.334882      1.857366
  C      -2.165127     -4.472355      1.215777
  F      -2.070466     -4.349954     -0.133766
  C      -3.166976     -3.786772      1.910429
  C      -4.185233     -2.902624      1.257153
  O      -5.346156     -2.915257      1.635617
  C      -3.719530     -1.888170      0.199334
  C      -3.710109     -0.550877      0.896532
  C      -4.856219      0.269561      0.874697
  C      -4.898830      1.403695      1.672691
  N      -3.871219      1.729134      2.466334
  C      -2.746616      0.945668      2.499741
  C      -2.619760     -0.191099      1.688713
  C      -3.261237     -3.976572      3.298386
  C      -5.823798     -6.369819     13.137006
  C      -5.647805     -6.641388     11.658927
  O      -5.072057     -7.642315     11.239212
  N      -6.196938     -5.679984     10.830957
  C      -6.207062     -5.643960      9.428169
  C      -5.901867     -6.763575      8.628279
  C      -5.946969     -6.651463      7.242478
  C      -6.283679     -5.442148      6.648356
  F      -6.329299     -5.409654      5.292219
  C      -6.588579     -4.301794      7.408996
  C      -6.909405     -2.945805      6.869268
  O      -7.325193     -2.073745      7.634720
  C      -6.685732     -2.666812      5.394479
  C      -6.557990     -1.209020      5.056901
  C      -7.539099     -0.529738      4.329019
  C      -7.316767      0.813851      4.028408
  N      -6.217986      1.485549      4.371042
  C      -5.255066      0.841024      5.073446
  C      -5.412198     -0.515605      5.444473
  C      -6.549019     -4.440988      8.806381
  H     -10.637018     -0.204078      5.355906
  H      -9.689310     -1.199178      6.513197
  H     -11.157288     -0.334944      7.044774
  H      -8.030582     -0.221726      7.499483
  H      -6.090516      0.146831      8.590436
  H      -4.483344      1.738193      9.662107
  H      -7.557130      7.130997      7.330138
  H      -8.622605      5.739322      7.030927
  H      -8.271923      4.909802      4.767525
  H      -6.698314      3.779658      3.192522
  H      -4.866463      6.046811      7.191992
  H      -8.603794      3.444323      7.463095
  H      -1.995035     -4.038082      8.261099
  H      -3.686926     -4.565542      8.278909
  H      -2.403542     -5.721313      7.819532
  H      -1.931845     -5.856466      5.694209
  H      -0.681918     -6.158447      3.749409
  H      -0.538676     -5.874855      1.274305
  H      -2.725661     -2.141077     -0.184366
  H      -4.446293     -1.894442     -0.623792
  H      -5.714763      0.005567      0.259642
  H      -5.766254      2.061428      1.695570
  H      -1.727423     -0.815268      1.745549
  H      -4.040887     -3.451355      3.840936
  H      -6.490255     -7.137848     13.554897
  H      -4.850025     -6.477539     13.631949
  H      -6.240434     -5.379767     13.362548
  H      -6.599232     -4.867521     11.289710
  H      -5.633187     -7.704715      9.100175
  H      -5.731193     -7.510508      6.606622
  H      -7.515463     -3.134685      4.838109
  H      -5.780670     -3.201666      5.080736
  H      -8.447695     -1.032342      3.997128
  H      -8.070549      1.383169      3.473349
  H      -4.629547     -1.056502      5.974015
  H      -6.786393     -3.555600      9.400017
  N      -2.204523      4.080723      2.951154
  N      -1.469400      4.683249      2.193903
  H      -1.954533      5.172242      1.415131
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.946026285445
  N      -3.179823      4.633544      5.423154
  Mo     -3.158415      3.018009      4.125900
  N      -4.119491      1.570482      5.363694
  C      -3.181297      0.943224      6.283786
  C      -2.243336      2.005453      6.808274
  N      -1.531707      2.695656      5.678806
  C      -1.028342      4.032697      6.135571
  C      -2.221755      4.930115      6.451653
  C      -0.394382      1.821367      5.184075
  C      -0.564371      1.484523      3.700983
  N      -1.981572      1.432027      3.503603
  H      -1.905769      5.987329      6.428947
  H      -2.627072      4.740987      7.463103
  H      -0.448041      4.454799      5.305010
  H      -0.364374      3.902384      7.004595
  H      -0.065787      0.528845      3.466776
  H      -0.103535      2.267413      3.069891
  H      -0.414310      0.896959      5.773830
  H       0.557157      2.331693      5.380772
  H      -3.703953      0.495961      7.145123
  H      -2.617415      0.128073      5.788016
  H      -2.834269      2.752570      7.349545
  H      -1.493224      1.588144      7.498060
  C     -10.275812     -0.281214      6.388174
  C      -9.507333      0.976443      6.733670
  O      -9.933145      2.096518      6.442703
  N      -8.337317      0.754023      7.421630
  C      -7.464989      1.699509      7.972057
  C      -6.294438      1.220289      8.589175
  C      -5.398670      2.099355      9.188172
  C      -5.675983      3.460955      9.187198
  F      -4.757244      4.300930      9.732257
  C      -6.825005      3.975898      8.577677
  C      -7.104962      5.450052      8.557032
  O      -6.916803      6.157087      9.532754
  C      -7.580719      6.037710      7.218116
  C      -6.686070      5.559483      6.105025
  C      -7.197628      4.943286      4.948248
  C      -6.330174      4.305457      4.069610
  N      -5.006384      4.293385      4.276429
  C      -4.493721      4.935924      5.373352
  C      -5.304698      5.606974      6.294467
  C      -7.707489      3.080905      7.954857
  C      -2.732546     -4.673222      7.752334
  C      -2.901522     -4.177588      6.334446
  O      -3.423434     -3.089401      6.079058
  N      -2.418135     -5.024708      5.364634
  C      -2.366945     -4.810169      3.972228
  C      -1.386503     -5.498588      3.236188
  C      -1.292316     -5.341323      1.857888
  C      -2.170526     -4.476546      1.216227
  F      -2.076856     -4.355467     -0.133511
  C      -3.169519     -3.787169      1.911155
  C      -4.186201     -2.901520      1.257467
  O      -5.347258     -2.912451      1.635465
  C      -3.718463     -1.887913      0.199621
  C      -3.708715     -0.550577      0.896679
  C      -4.854350      0.270437      0.874181
  C      -4.897030      1.404331      1.672531
  N      -3.870017      1.728887      2.467290
  C      -2.745817      0.944811      2.501272
  C      -2.618684     -0.191582      1.689755
  C      -3.262978     -3.974915      3.299425
  C      -5.814627     -6.369187     13.134485
  C      -5.639311     -6.639717     11.656149
  O      -5.060011     -7.638213     11.235518
  N      -6.192427     -5.679877     10.829011
  C      -6.203510     -5.643480      9.426241
  C      -5.897800     -6.762710      8.625985
  C      -5.944035     -6.650451      7.240256
  C      -6.282461     -5.441412      6.646516
  F      -6.329410     -5.408979      5.290432
  C      -6.587726     -4.301377      7.407507
  C      -6.909829     -2.945456      6.868225
  O      -7.325372     -2.073780      7.634195
  C      -6.688007     -2.666033      5.393208
  C      -6.559676     -1.208217      5.055928
  C      -7.540183     -0.528703      4.327318
  C      -7.317170      0.814792      4.026759
  N      -6.218466      1.486195      4.370056
  C      -5.256181      0.841632      5.073232
  C      -5.414034     -0.514995      5.444149
  C      -6.546953     -4.440747      8.804835
  H     -10.637709     -0.205180      5.355475
  H      -9.689047     -1.199662      6.512511
  H     -11.157131     -0.335778      7.044570
  H      -8.031112     -0.221732      7.498992
  H      -6.091458      0.147607      8.590906
  H      -4.484911      1.739643      9.662652
  H      -7.558251      7.131140      7.327445
  H      -8.623125      5.739087      7.028145
  H      -8.271047      4.909363      4.765181
  H      -6.696383      3.779843      3.190864
  H      -4.867052      6.046911      7.191562
  H      -8.604892      3.444337      7.461516
  H      -1.997484     -4.033835      8.262358
  H      -3.688795     -4.562623      8.279568
  H      -2.404721     -5.717924      7.821858
  H      -1.936010     -5.856014      5.695913
  H      -0.690705     -6.165150      3.750138
  H      -0.548578     -5.884436      1.274885
  H      -2.724286     -2.141943     -0.182601
  H      -4.444141     -1.893889     -0.624456
  H      -5.712657      0.007101      0.258515
  H      -5.764055      2.062624      1.694748
  H      -1.726618     -0.816084      1.746994
  H      -4.040127     -3.446273      3.842208
  H      -6.477672     -7.139815     13.552997
  H      -4.839897     -6.473366     13.628315
  H      -6.234719     -5.380741     13.360660
  H      -6.596608     -4.868677     11.288339
  H      -5.627750     -7.703636      9.097534
  H      -5.727907     -7.509171      6.604074
  H      -7.518970     -3.133004      4.837894
  H      -5.784022     -3.201529      5.077582
  H      -8.448751     -1.031061      3.995007
  H      -8.070415      1.384287      3.471135
  H      -4.631805     -1.055923      5.974300
  H      -6.784454     -3.555572      9.398747
  N      -2.201416      4.079315      2.953305
  N      -1.464094      4.682890      2.199095
  H      -1.946480      5.173497      1.419675
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.946027041037
  N      -3.179638      4.633632      5.423380
  Mo     -3.157999      3.017803      4.126448
  N      -4.120098      1.570993      5.364284
  C      -3.182337      0.943502      6.284726
  C      -2.244213      2.005559      6.809351
  N      -1.532026      2.695260      5.679869
  C      -1.028449      4.032279      6.136518
  C      -2.221722      4.930020      6.452043
  C      -0.394843      1.820317      5.185754
  C      -0.564659      1.483397      3.702694
  N      -1.981814      1.430591      3.505276
  H      -1.905317      5.987126      6.429260
  H      -2.627577      4.741257      7.463345
  H      -0.447559      4.454042      5.306197
  H      -0.364888      3.901956      7.005862
  H      -0.066046      0.527720      3.468457
  H      -0.103685      2.266331      3.071738
  H      -0.415619      0.895999      5.775619
  H       0.556878      2.330126      5.382881
  H      -3.705516      0.496791      7.146052
  H      -2.618634      0.127933      5.789502
  H      -2.835249      2.752858      7.350257
  H      -1.494467      1.588252      7.499519
  C     -10.275883     -0.281493      6.387626
  C      -9.507412      0.976234      6.732742
  O      -9.932871      2.096212      6.440964
  N      -8.337790      0.753929      7.421554
  C      -7.465610      1.699620      7.971806
  C      -6.295132      1.220745      8.589201
  C      -5.399400      2.100070      9.187909
  C      -5.676743      3.461669      9.186299
  F      -4.757966      4.301891      9.730909
  C      -6.825875      3.976262      8.576608
  C      -7.105821      5.450455      8.555710
  O      -6.917704      6.157479      9.531433
  C      -7.581280      6.037926      7.216620
  C      -6.686103      5.559602      6.103917
  C      -7.197360      4.943180      4.947116
  C      -6.329446      4.305505      4.068762
  N      -5.005721      4.293582      4.275959
  C      -4.493540      4.936208      5.373032
  C      -5.304841      5.607298      6.293792
  C      -7.708261      3.080992      7.954158
  C      -2.730830     -4.669365      7.753709
  C      -2.900555     -4.174870      6.335617
  O      -3.421616     -3.086336      6.079852
  N      -2.419156     -5.023345      5.365996
  C      -2.369390     -4.810273      3.973318
  C      -1.391697     -5.502086      3.236767
  C      -1.298520     -5.346332      1.858225
  C      -2.175102     -4.479780      1.216714
  F      -2.082469     -4.359781     -0.133198
  C      -3.171635     -3.787395      1.912103
  C      -4.187444     -2.900774      1.258274
  O      -5.348374     -2.910180      1.636530
  C      -3.718462     -1.887902      0.200142
  C      -3.708328     -0.550420      0.896776
  C      -4.853487      0.271150      0.873767
  C      -4.896158      1.404928      1.672269
  N      -3.869606      1.728731      2.467923
  C      -2.745708      0.944222      2.502166
  C      -2.618440     -0.192022      1.690400
  C      -3.263989     -3.973387      3.300686
  C      -5.810853     -6.370745     13.132660
  C      -5.634646     -6.639597     11.654158
  O      -5.052501     -7.636131     11.232790
  N      -6.190764     -5.680930     10.827645
  C      -6.201872     -5.643972      9.424882
  C      -5.895728     -6.762876      8.624333
  C      -5.941969     -6.650179      7.238647
  C      -6.280898     -5.441126      6.645239
  F      -6.327685     -5.408277      5.289161
  C      -6.586792     -4.301485      7.406568
  C      -6.909853     -2.945608      6.867647
  O      -7.325983     -2.074434      7.633821
  C      -6.688617     -2.665656      5.392650
  C      -6.560152     -1.207770      5.055703
  C      -7.540522     -0.528337      4.326688
  C      -7.317362      0.815198      4.026373
  N      -6.218774      1.486538      4.369978
  C      -5.256677      0.842124      5.073434
  C      -5.414775     -0.514494      5.444392
  C      -6.545917     -4.441219      8.803842
  H     -10.637678     -0.206001      5.354846
  H      -9.689210     -1.199931      6.512475
  H     -11.157353     -0.335626      7.043871
  H      -8.031873     -0.221897      7.499135
  H      -6.092063      0.148078      8.591535
  H      -4.485670      1.740658      9.662668
  H      -7.559246      7.131384      7.325654
  H      -8.623491      5.738815      7.026339
  H      -8.270715      4.909024      4.763804
  H      -6.695182      3.780017      3.189743
  H      -4.867238      6.047763      7.190648
  H      -8.605657      3.444256      7.460672
  H      -1.998284     -4.027261      8.263885
  H      -3.687748     -4.561178      8.280347
  H      -2.400325     -5.713129      7.824322
  H      -1.937437     -5.854798      5.697489
  H      -0.697181     -6.170167      3.750488
  H      -0.556752     -5.891984      1.275088
  H      -2.724090     -2.142827     -0.181024
  H      -4.443501     -1.893993     -0.624494
  H      -5.711605      0.008386      0.257584
  H      -5.762924      2.063576      1.694133
  H      -1.726557     -0.816726      1.748013
  H      -4.039041     -3.441987      3.843779
  H      -6.471398     -7.143809     13.550624
  H      -4.835805     -6.472164     13.626442
  H      -6.234114     -5.383812     13.359536
  H      -6.596723     -4.870880     11.287430
  H      -5.625238     -7.703822      9.095572
  H      -5.725484     -7.508588      6.602157
  H      -7.520344     -3.131900      4.837820
  H      -5.785211     -3.201378      5.075869
  H      -8.448919     -1.030718      3.994003
  H      -8.070504      1.384717      3.470604
  H      -4.632615     -1.055088      5.974991
  H      -6.783808     -3.556331      9.398027
  N      -2.199386      4.078452      2.954455
  N      -1.460030      4.682964      2.203046
  H      -1.939979      5.175454      1.423339
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.946028963838
  N      -3.179807      4.633720      5.423835
  Mo     -3.157786      3.018018      4.126901
  N      -4.119706      1.571291      5.365031
  C      -3.181855      0.943760      6.285440
  C      -2.243964      2.006091      6.809943
  N      -1.531922      2.695615      5.680161
  C      -1.028391      4.032752      6.136613
  C      -2.221673      4.930458      6.452203
  C      -0.394667      1.820523      5.186280
  C      -0.564572      1.483741      3.703234
  N      -1.981735      1.430277      3.506193
  H      -1.905126      5.987524      6.429072
  H      -2.627497      4.741979      7.463558
  H      -0.447345      4.454366      5.306335
  H      -0.364884      3.902611      7.006045
  H      -0.065761      0.528142      3.468970
  H      -0.103815      2.266738      3.072213
  H      -0.415887      0.896152      5.776028
  H       0.557068      2.330165      5.383727
  H      -3.705028      0.497096      7.146793
  H      -2.618193      0.128262      5.790107
  H      -2.835281      2.753389      7.350522
  H      -1.494105      1.589319      7.500302
  C     -10.276486     -0.281670      6.386260
  C      -9.508145      0.976043      6.731759
  O      -9.933263      2.096011      6.439497
  N      -8.338972      0.753625      7.421337
  C      -7.466671      1.699210      7.971537
  C      -6.296240      1.220285      8.588903
  C      -5.400343      2.099559      9.187450
  C      -5.677461      3.461218      9.185672
  F      -4.758383      4.301302      9.729977
  C      -6.826675      3.975854      8.576131
  C      -7.106362      5.450102      8.555250
  O      -6.917762      6.156997      9.530981
  C      -7.582002      6.037690      7.216288
  C      -6.686529      5.559482      6.103710
  C      -7.197580      4.942841      4.946907
  C      -6.329333      4.305285      4.068760
  N      -5.005665      4.293612      4.276179
  C      -4.493792      4.936265      5.373296
  C      -5.305317      5.607378      6.293811
  C      -7.709212      3.080608      7.953928
  C      -2.731631     -4.669206      7.753953
  C      -2.900930     -4.174898      6.335802
  O      -3.420778     -3.085766      6.079944
  N      -2.421070     -5.024208      5.366168
  C      -2.371514     -4.811433      3.973441
  C      -1.395079     -5.504860      3.236735
  C      -1.301933     -5.349485      1.858142
  C      -2.177345     -4.481679      1.216699
  F      -2.084714     -4.361830     -0.133227
  C      -3.172767     -3.787867      1.912219
  C      -4.187746     -2.900260      1.258323
  O      -5.348725     -2.908774      1.636344
  C      -3.717609     -1.887655      0.200394
  C      -3.707560     -0.550131      0.896813
  C      -4.852555      0.271626      0.873483
  C      -4.895514      1.405240      1.672183
  N      -3.869273      1.728777      2.468373
  C      -2.745390      0.944297      2.502664
  C      -2.617947     -0.191974      1.690907
  C      -3.265055     -3.973424      3.300858
  C      -5.806884     -6.369899     13.132110
  C      -5.631117     -6.638285     11.653501
  O      -5.047232     -7.633600     11.231655
  N      -6.189553     -5.680623     10.827366
  C      -6.201204     -5.643724      9.424582
  C      -5.895609     -6.762804      8.624101
  C      -5.942223     -6.650201      7.238414
  C      -6.281003     -5.441135      6.644983
  F      -6.327910     -5.408329      5.288910
  C      -6.586708     -4.301435      7.406305
  C      -6.910229     -2.945660      6.867373
  O      -7.327093     -2.074760      7.633445
  C      -6.688466     -2.665405      5.392536
  C      -6.559714     -1.207462      5.055782
  C      -7.539917     -0.528046      4.326488
  C      -7.316580      0.815488      4.026278
  N      -6.218066      1.486735      4.370232
  C      -5.256186      0.842311      5.073913
  C      -5.414387     -0.514334      5.444811
  C      -6.545431     -4.440999      8.803579
  H     -10.637519     -0.206339      5.353197
  H      -9.690056     -1.200188      6.511683
  H     -11.158476     -0.335583      7.041826
  H      -8.033269     -0.222244      7.498928
  H      -6.093257      0.147600      8.591451
  H      -4.486630      1.740086      9.662195
  H      -7.560247      7.131139      7.325370
  H      -8.624051      5.738161      7.025822
  H      -8.270911      4.908445      4.763558
  H      -6.694713      3.779642      3.189676
  H      -4.867633      6.048375      7.190368
  H      -8.606610      3.443980      7.460522
  H      -2.001229     -4.025368      8.264983
  H      -3.689350     -4.563102      8.279614
  H      -2.398972     -5.712254      7.824925
  H      -1.939802     -5.855910      5.697704
  H      -0.701492     -6.174000      3.750340
  H      -0.561079     -5.896342      1.274977
  H      -2.722983     -2.143027     -0.179816
  H      -4.441972     -1.893844     -0.624850
  H      -5.710400      0.009136      0.256795
  H      -5.762373      2.063772      1.694055
  H      -1.726093     -0.816676      1.748899
  H      -4.039231     -3.440723      3.843921
  H      -6.465593     -7.144343     13.550415
  H      -4.831310     -6.469385     13.625254
  H      -6.232002     -5.383859     13.359400
  H      -6.596281     -4.871091     11.287381
  H      -5.625233     -7.703787      9.095313
  H      -5.726181     -7.508723      6.601920
  H      -7.520497     -3.131070      4.837625
  H      -5.785270     -3.201294      5.075569
  H      -8.448142     -1.030425      3.993360
  H      -8.069633      1.385065      3.470434
  H      -4.632286     -1.054733      5.975686
  H      -6.783137     -3.556085      9.397787
  N      -2.198478      4.078701      2.955352
  N      -1.457301      4.684086      2.206414
  H      -1.935465      5.178662      1.426933
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.946029453974
  N      -3.179956      4.633628      5.424084
  Mo     -3.157817      3.018156      4.127079
  N      -4.119279      1.571256      5.365512
  C      -3.181259      0.943675      6.285773
  C      -2.243622      2.006305      6.810080
  N      -1.531896      2.695739      5.679958
  C      -1.028299      4.032929      6.136264
  C      -2.221523      4.930649      6.452136
  C      -0.394586      1.820612      5.186122
  C      -0.564589      1.484107      3.703047
  N      -1.981808      1.430280      3.506368
  H      -1.904850      5.987667      6.428690
  H      -2.627121      4.742347      7.463596
  H      -0.447275      4.454448      5.305932
  H      -0.364710      3.902883      7.005660
  H      -0.065676      0.528538      3.468796
  H      -0.104007      2.267100      3.071925
  H      -0.416141      0.896097      5.775612
  H       0.557137      2.330148      5.383863
  H      -3.704267      0.496806      7.147113
  H      -2.617658      0.128414      5.789996
  H      -2.835191      2.753621      7.350346
  H      -1.493505      1.590171      7.500534
  C     -10.277118     -0.281177      6.384638
  C      -9.508591      0.976312      6.730654
  O      -9.933223      2.096412      6.438196
  N      -8.339948      0.753523      7.420957
  C      -7.467403      1.698799      7.971265
  C      -6.297086      1.219587      8.588629
  C      -5.401015      2.098656      9.187209
  C      -5.677796      3.460396      9.185511
  F      -4.758457      4.300150      9.729860
  C      -6.826926      3.975318      8.576040
  C      -7.106269      5.449622      8.555278
  O      -6.916913      6.156436      9.530940
  C      -7.582288      6.037462      7.216557
  C      -6.686759      5.559468      6.103898
  C      -7.197745      4.942897      4.947002
  C      -6.329448      4.305352      4.068912
  N      -5.005817      4.293665      4.276473
  C      -4.494005      4.936153      5.373618
  C      -5.305549      5.607337      6.294062
  C      -7.709635      3.080256      7.953813
  C      -2.730696     -4.668633      7.754410
  C      -2.900443     -4.174709      6.336179
  O      -3.420198     -3.085513      6.080271
  N      -2.421469     -5.024437      5.366509
  C      -2.372428     -4.811993      3.973723
  C      -1.396624     -5.506083      3.236800
  C      -1.303840     -5.351065      1.858147
  C      -2.178987     -4.482883      1.216841
  F      -2.086679     -4.363293     -0.133125
  C      -3.173794     -3.788418      1.912562
  C      -4.188257     -2.900113      1.258781
  O      -5.349171     -2.907729      1.636999
  C      -3.717414     -1.887847      0.200833
  C      -3.707322     -0.550144      0.896839
  C      -4.852215      0.271780      0.873215
  C      -4.895313      1.405376      1.671901
  N      -3.869202      1.728834      2.468331
  C      -2.745348      0.944422      2.502686
  C      -2.617890     -0.191993      1.691115
  C      -3.265762     -3.973649      3.301270
  C      -5.805131     -6.369264     13.131865
  C      -5.629565     -6.637420     11.653203
  O      -5.044583     -7.631983     11.231109
  N      -6.189566     -5.680505     10.827248
  C      -6.201363     -5.643642      9.424438
  C      -5.896126     -6.762860      8.624049
  C      -5.942723     -6.650331      7.238344
  C      -6.281189     -5.441209      6.644862
  F      -6.327891     -5.408347      5.288790
  C      -6.586840     -4.301475      7.406139
  C      -6.910582     -2.945828      6.867100
  O      -7.328254     -2.075092      7.632942
  C      -6.687981     -2.665460      5.392443
  C      -6.559153     -1.207453      5.055843
  C      -7.539284     -0.528055      4.326501
  C      -7.316016      0.815526      4.026437
  N      -6.217527      1.486752      4.370561
  C      -5.255711      0.842218      5.074235
  C      -5.413849     -0.514423      5.445126
  C      -6.545543     -4.440905      8.803434
  H     -10.637416     -0.205666      5.351331
  H      -9.691117     -1.199918      6.510413
  H     -11.159559     -0.334870      7.039613
  H      -8.034497     -0.222443      7.498623
  H      -6.094265      0.146872      8.591120
  H      -4.487384      1.738921      9.661911
  H      -7.560592      7.130880      7.325882
  H      -8.624256      5.737741      7.026008
  H      -8.271084      4.908568      4.763689
  H      -6.694710      3.779622      3.189831
  H      -4.867729      6.048422      7.190511
  H      -8.606985      3.443854      7.460479
  H      -2.003100     -4.022227      8.266163
  H      -3.689236     -4.566012      8.279280
  H      -2.394266     -5.710467      7.825448
  H      -1.939910     -5.855960      5.698078
  H      -0.703217     -6.175511      3.750281
  H      -0.563503     -5.898416      1.274794
  H      -2.722707     -2.143601     -0.178901
  H      -4.441452     -1.894190     -0.624716
  H      -5.709886      0.009344      0.256256
  H      -5.762274      2.063769      1.693833
  H      -1.726109     -0.816768      1.749511
  H      -4.039464     -3.440327      3.844414
  H      -6.462663     -7.144613     13.550354
  H      -4.829243     -6.467438     13.624650
  H      -6.231517     -5.383829     13.359403
  H      -6.596839     -4.871302     11.287355
  H      -5.626019     -7.703907      9.095267
  H      -5.726959     -7.508963      6.601907
  H      -7.519985     -3.130866      4.837247
  H      -5.784707     -3.201352      5.075743
  H      -8.447374     -1.030476      3.993068
  H      -8.069092      1.385112      3.470639
  H      -4.631740     -1.054742      5.976049
  H      -6.783242     -3.556001      9.397642
  N      -2.198425      4.079302      2.955918
  N      -1.456132      4.685569      2.208757
  H      -1.933448      5.182004      1.429914
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5679483-pZbx/orca E -7468.946029945295
  N      -3.180125      4.633402      5.424405
  Mo     -3.157892      3.018217      4.127196
  N      -4.118807      1.570927      5.365685
  C      -3.180704      0.943367      6.285886
  C      -2.243303      2.006216      6.810094
  N      -1.531888      2.695742      5.679800
  C      -1.028279      4.032934      6.136122
  C      -2.221503      4.930618      6.452258
  C      -0.394489      1.820759      5.185874
  C      -0.564401      1.484622      3.702710
  N      -1.981673      1.430656      3.506139
  H      -1.904880      5.987638      6.428636
  H      -2.626811      4.742326      7.463826
  H      -0.447382      4.454511      5.305733
  H      -0.364584      3.902884      7.005436
  H      -0.065358      0.529130      3.468416
  H      -0.103959      2.267701      3.071616
  H      -0.416192      0.896034      5.775016
  H       0.557178      2.330277      5.383916
  H      -3.703558      0.496203      7.147147
  H      -2.617051      0.128373      5.789724
  H      -2.835063      2.753491      7.350203
  H      -1.492931      1.590537      7.500539
  C     -10.277732     -0.280664      6.382987
  C      -9.509041      0.976592      6.729577
  O      -9.933321      2.096844      6.437157
  N      -8.340768      0.753435      7.420310
  C      -7.468012      1.698367      7.970890
  C      -6.297828      1.218735      8.588229
  C      -5.401672      2.097484      9.187129
  C      -5.678158      3.459284      9.185810
  F      -4.758681      4.298639      9.730521
  C      -6.827097      3.974635      8.576352
  C      -7.106080      5.448980      8.555748
  O      -6.916136      6.155771      9.531332
  C      -7.582409      6.037053      7.217237
  C      -6.686916      5.559287      6.104443
  C      -7.197889      4.942871      4.947445
  C      -6.329699      4.305291      4.069314
  N      -5.006070      4.293551      4.276906
  C      -4.494194      4.935870      5.374074
  C      -5.305684      5.607075      6.294584
  C      -7.709933      3.079879      7.953810
  C      -2.730639     -4.668991      7.754276
  C      -2.900445     -4.175101      6.336001
  O      -3.420181     -3.085890      6.080097
  N      -2.421776     -5.024964      5.366315
  C      -2.372846     -4.812614      3.973524
  C      -1.397187     -5.506821      3.236517
  C      -1.304526     -5.351859      1.857854
  C      -2.179644     -4.483588      1.216624
  F      -2.087515     -4.364106     -0.133356
  C      -3.174249     -3.788932      1.912435
  C      -4.188239     -2.900007      1.258821
  O      -5.349163     -2.907016      1.637070
  C      -3.716879     -1.887955      0.200925
  C      -3.706876     -0.550127      0.896695
  C      -4.851853      0.271741      0.872932
  C      -4.895123      1.405309      1.671627
  N      -3.869030      1.728927      2.468045
  C      -2.745119      0.944692      2.502462
  C      -2.617592     -0.191805      1.691030
  C      -3.266139     -3.974135      3.301150
  C      -5.803304     -6.367491     13.132209
  C      -5.628359     -6.635948     11.653522
  O      -5.042912     -7.630203     11.231364
  N      -6.189502     -5.679667     10.827606
  C      -6.201663     -5.643088      9.424775
  C      -5.896912     -6.762565      8.624590
  C      -5.943779     -6.650384      7.238857
  C      -6.282096     -5.441308      6.645187
  F      -6.329135     -5.408726      5.289128
  C      -6.587371     -4.301346      7.406268
  C      -6.911068     -2.945823      6.866961
  O      -7.329178     -2.075048      7.632545
  C      -6.687780     -2.665603      5.392383
  C      -6.558796     -1.207583      5.055757
  C      -7.538765     -0.528105      4.326366
  C      -7.315427      0.815453      4.026241
  N      -6.216923      1.486629      4.370505
  C      -5.255248      0.841937      5.074279
  C      -5.413406     -0.514701      5.445141
  C      -6.545795     -4.440430      8.803603
  H     -10.637570     -0.204756      5.349551
  H      -9.692003     -1.199580      6.508763
  H     -11.160420     -0.334386      7.037621
  H      -8.035425     -0.222570      7.497920
  H      -6.095182      0.145988      8.590377
  H      -4.488151      1.737386      9.661769
  H      -7.560659      7.130439      7.326850
  H      -8.624354      5.737325      7.026620
  H      -8.271250      4.908697      4.764187
  H      -6.695007      3.779503      3.190288
  H      -4.867826      6.047884      7.191151
  H      -8.607173      3.443769      7.460492
  H      -2.005207     -4.020809      8.266826
  H      -3.689897     -4.569172      8.278365
  H      -2.391276     -5.709888      7.825151
  H      -1.940075     -5.856395      5.697913
  H      -0.703772     -6.176272      3.749959
  H      -0.564364     -5.899282      1.274345
  H      -2.722124     -2.143898     -0.178552
  H      -4.440677     -1.894332     -0.624850
  H      -5.709424      0.009150      0.255900
  H      -5.762221      2.063521      1.693623
  H      -1.725826     -0.816591      1.749686
  H      -4.039693     -3.440645      3.844336
  H      -6.460082     -7.143200     13.551224
  H      -4.827082     -6.464838     13.624495
  H      -6.230289     -5.382321     13.359762
  H      -6.596942     -4.870531     11.287679
  H      -5.626938     -7.703588      9.095929
  H      -5.728407     -7.509247      6.602605
  H      -7.519623     -3.130973      4.836914
  H      -5.784380     -3.201551      5.076142
  H      -8.446846     -1.030476      3.992810
  H      -8.068406      1.385061      3.470352
  H      -4.631375     -1.055137      5.976043
  H      -6.783236     -3.555382      9.397692
  N      -2.198697      4.080221      2.956610
  N      -1.455812      4.687523      2.210832
  H      -1.932819      5.185516      1.432771
